{"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.820 - 2.020\n- Minimum stability (T80, hours): 240\n- Initial efficiency (JV_default_PCE, %): 14.1\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42072\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | ZnO-np | Perovskite | Spiro-MeOTAD | MoO3 | Ag\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 55.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6667\nBr 0.3333\n\n_geometry.t_goldschmidt: 0.8545\n_geometry.mu_octahedral: 0.5613\n\n_targets.band_gap_eV: 1.92\n_targets.T80_hours: 300\n_initial.JV_default_PCE_percent: 14.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10839\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Al2O3-mp | NiO-mp | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Drop-Infiltration >> Cbd\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): 16.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19614\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | PCBM-60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 440.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 16.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.600 - 1.800\n- Minimum stability (T80, hours): 480\n- Initial efficiency (JV_default_PCE, %): 18.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23662\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiCo2O4 | Perovskite | C60; PCBM-60 | Zr(acac)4 | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.7\n_targets.T80_hours: 600\n_initial.JV_default_PCE_percent: 18.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4320\n- Initial efficiency (JV_default_PCE, %): 14.1\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30679\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 600.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5400\n_initial.JV_default_PCE_percent: 14.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 14.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1719\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 130.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 6\n_initial.JV_default_PCE_percent: 14.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 6.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6677\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: 6.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 12\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32184\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 16\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.440 - 1.640\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 18.2\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.49, 0.59] (target t≈0.98, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42209\n_chemical_formula_sum: Cs0.05FA0.95PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.95\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9798\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.54\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 18.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 15.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34374\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | PolyTPD | Perovskite | PCBM-60 | BCP | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 15.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 157\n- Initial efficiency (JV_default_PCE, %): 19.1\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29106\n_chemical_formula_sum: Cs0.05FA0.81MA0.14PbBr0.4I2.6\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 80.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.81\nMA 0.14\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.8667\nBr 0.1333\n\n_geometry.t_goldschmidt: 0.9718\n_geometry.mu_octahedral: 0.5489\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 197\n_initial.JV_default_PCE_percent: 19.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 6\n- Initial efficiency (JV_default_PCE, %): 11.8\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_39625\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.39I2.61\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | BBA | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.87\nBr 0.13\n\n_geometry.t_goldschmidt: 0.9702\n_geometry.mu_octahedral: 0.5487\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 8\n_initial.JV_default_PCE_percent: 11.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 18.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8239\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | C60 | Perovskite | Crosslinked TCTA-BVP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 18.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 24\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32974\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 30\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 240\n- Initial efficiency (JV_default_PCE, %): 15.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32287\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 300\n_initial.JV_default_PCE_percent: 15.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 11.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6276\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PES | Ti | Graphene | NiO-c | Perovskite | PCBM-60 | AZO | Ag | AZO\n_film_thickness_nm: 300.0\n_deposition_procedure: Cvd\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 11.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 15.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38652\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-np | Perovskite | PCBM-70 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 15.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 16.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17123\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | PCBA-60 | Perovskite | PTA | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 16.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 480\n- Initial efficiency (JV_default_PCE, %): 17.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16857\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 600\n_initial.JV_default_PCE_percent: 17.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 14.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30792\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: 14.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 12.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32258\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Ag-np; PEDOT:PSS | Perovskite | PCBM-60 | PFN | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 75.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: 12.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 268\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1356\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 336\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 280\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5678\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | SP-01 | Au\n_film_thickness_nm: 240.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 120.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 350\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 15.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8882\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -183.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 15.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 19.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4672\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 19.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 380\n- Initial efficiency (JV_default_PCE, %): 16.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12892\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 475\n_initial.JV_default_PCE_percent: 16.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 787\n- Initial efficiency (JV_default_PCE, %): 16.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34222\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | PDINO | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 984\n_initial.JV_default_PCE_percent: 16.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): 9.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16219\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 9.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 12.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32994\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 12.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 516\n- Initial efficiency (JV_default_PCE, %): 18.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2738\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 645\n_initial.JV_default_PCE_percent: 18.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28070\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 720\n- Initial efficiency (JV_default_PCE, %): 16.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40445\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 900\n_initial.JV_default_PCE_percent: 16.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 596\n- Initial efficiency (JV_default_PCE, %): 16.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32023\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 50.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 745\n_initial.JV_default_PCE_percent: 16.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 768\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_35596\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: 1.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 960\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 86\n- Initial efficiency (JV_default_PCE, %): 8.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32458\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | P3HT | P3HT; PMMA | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 108\n_initial.JV_default_PCE_percent: 8.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 84\n- Initial efficiency (JV_default_PCE, %): 15.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21967\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | Graphene | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 105\n_initial.JV_default_PCE_percent: 15.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 20.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40980\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 20.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 14.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4169\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | 2,6-Py | PCBM-60 | PEI | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 14.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Sn\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.230 - 1.430\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 7.5\n- Soft geometry constraints: t in [0.88, 0.98], μ in [0.49, 0.59] (target t≈0.93, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8595\n_chemical_formula_sum: FA0.25MA0.75SnI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: 150.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.75\nFA 0.25\nloop_\n_site B_ion occupancy\nSn 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9330\n_geometry.mu_octahedral: 0.5364\n\n_targets.band_gap_eV: 1.33\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 7.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 79\n- Initial efficiency (JV_default_PCE, %): 13.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_555\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | 4,4'-(5,10,11-Trihexyl-10,11-dihydro-5H-thieno[2′,3':4,5]pyrrolo [3,2-g]thieno[3,2-b][1,2,3]triazolo[4,5-e]indole-2,8-diyl)bis(N,N-bis(4- methoxyphenyl)aniline) | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 99\n_initial.JV_default_PCE_percent: 13.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 176\n- Initial efficiency (JV_default_PCE, %): 15.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34147\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 220\n_initial.JV_default_PCE_percent: 15.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): 9.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13546\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | ZrO2-mp | Perovskite | Carbon-nt | Carbon\n_film_thickness_nm: 360.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -233.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: 9.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 192\n- Initial efficiency (JV_default_PCE, %): 7.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_11981\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 240\n_initial.JV_default_PCE_percent: 7.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 9\n- Initial efficiency (JV_default_PCE, %): 12.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4146\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 12\n_initial.JV_default_PCE_percent: 12.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 268\n- Initial efficiency (JV_default_PCE, %): 17.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27110\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-Na | Perovskite | IDT6CN-4F | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 336\n_initial.JV_default_PCE_percent: 17.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 134\n- Initial efficiency (JV_default_PCE, %): 17.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9688\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-np | Perovskite | BDTS-2DPP | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 168\n_initial.JV_default_PCE_percent: 17.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 57\n- Initial efficiency (JV_default_PCE, %): 11.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13424\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 130.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 72\n_initial.JV_default_PCE_percent: 11.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 720\n- Initial efficiency (JV_default_PCE, %): 10.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6839\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SY1 | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 424.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 900\n_initial.JV_default_PCE_percent: 10.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 88\n- Initial efficiency (JV_default_PCE, %): 17.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40516\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | MoO3 | Au\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 110\n_initial.JV_default_PCE_percent: 17.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 288\n- Initial efficiency (JV_default_PCE, %): 12.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34260\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 360\n_initial.JV_default_PCE_percent: 12.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 240\n- Initial efficiency (JV_default_PCE, %): 12.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_536\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -193.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 300\n_initial.JV_default_PCE_percent: 12.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 17.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30350\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | C60 | Perovskite | F23 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 17.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 120\n- Initial efficiency (JV_default_PCE, %): 12.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28374\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 150\n_initial.JV_default_PCE_percent: 12.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 10.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37809\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 10.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13365\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 6\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 240\n- Initial efficiency (JV_default_PCE, %): 12.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28977\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Al2O3-mp | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Drop-Infiltration\n_anneal_temperature_C: 70.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 300\n_initial.JV_default_PCE_percent: 12.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 16.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3770\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 16.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 108\n- Initial efficiency (JV_default_PCE, %): 14.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28375\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 135\n_initial.JV_default_PCE_percent: 14.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 760\n- Initial efficiency (JV_default_PCE, %): 17.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26889\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | 2-((5-(4-(2-ethylhexyl)-4H-dithieno[3,2-b:2′,3′-d]pyrrol-2-yl) thiophen-2-yl)methylene) malononitrile | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 950\n_initial.JV_default_PCE_percent: 17.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): 14.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21952\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | C-PCBSD | Perovskite | PBTTT-14 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 14.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 15.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_25569\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: 15.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 17.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21882\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SrGeO3 | Perovskite | Spiro-MeOTAD | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 17.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.495 - 1.695\n- Minimum stability (T80, hours): 344\n- Initial efficiency (JV_default_PCE, %): 10.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31060\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-np | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 140.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.595\n_targets.T80_hours: 430\n_initial.JV_default_PCE_percent: 10.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 31\n- Initial efficiency (JV_default_PCE, %): 14.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21965\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 39\n_initial.JV_default_PCE_percent: 14.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5680\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | H101 | Au\n_film_thickness_nm: 240.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 120.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 57\n- Initial efficiency (JV_default_PCE, %): 16.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34278\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 72\n_initial.JV_default_PCE_percent: 16.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 124\n- Initial efficiency (JV_default_PCE, %): 15.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29084\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | SAF‐OMe | Ag\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 25.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 156\n_initial.JV_default_PCE_percent: 15.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 3\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30790\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 4\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 16.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4743\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-Na | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 16.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 1840\n- Initial efficiency (JV_default_PCE, %): 10.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7625\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 380.0\n_deposition_procedure: Blade-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 2300\n_initial.JV_default_PCE_percent: 10.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 136\n- Initial efficiency (JV_default_PCE, %): 16.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_36408\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | PFN | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 171\n_initial.JV_default_PCE_percent: 16.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 3\n- Initial efficiency (JV_default_PCE, %): 16.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24081\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: Y2O3:Eu3 | Au-np | SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 3\n_initial.JV_default_PCE_percent: 16.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.690 - 1.890\n- Minimum stability (T80, hours): 520\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.87, 0.97], μ in [0.51, 0.61] (target t≈0.92, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14540\n_chemical_formula_sum: MAPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6667\nBr 0.3333\n\n_geometry.t_goldschmidt: 0.9165\n_geometry.mu_octahedral: 0.5613\n\n_targets.band_gap_eV: 1.79\n_targets.T80_hours: 650\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.590 - 1.790\n- Minimum stability (T80, hours): 134\n- Initial efficiency (JV_default_PCE, %): 14.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2786\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.69\n_targets.T80_hours: 168\n_initial.JV_default_PCE_percent: 14.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5412\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: air\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 100\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31518\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 126\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5845\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-np | Perovskite | Spiro-MeOTAD | MoO3 | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 134\n- Initial efficiency (JV_default_PCE, %): 11.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_25556\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 168\n_initial.JV_default_PCE_percent: 11.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.550 - 1.750\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 5.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32875\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.65\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 5.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 600\n- Initial efficiency (JV_default_PCE, %): 13.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12783\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 750\n_initial.JV_default_PCE_percent: 13.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: BA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.560 - 1.760\n- Minimum stability (T80, hours): 1760\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8750\n_chemical_formula_sum: BA2MA3Pb4I13\n_perovskite_dimension: 2D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: 230.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 0.6\nBA 0.4\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.66\n_targets.T80_hours: 2200\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 258\n- Initial efficiency (JV_default_PCE, %): 9.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14017\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PCBM-60 | Perovskite | Spiro-MeOTAD | MoO3 | Ag | MoO3\n_film_thickness_nm: 138.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 323\n_initial.JV_default_PCE_percent: 9.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 1152\n- Initial efficiency (JV_default_PCE, %): 10.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13125\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | FU7 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 3.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 1440\n_initial.JV_default_PCE_percent: 10.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): 19.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3397\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: 19.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 16\n- Initial efficiency (JV_default_PCE, %): 12.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32398\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 20\n_initial.JV_default_PCE_percent: 12.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 8.3\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_36107\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-np | PCBM-60 | Perovskite | Selenium | Au\n_film_thickness_nm: 700.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 8.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 140\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37879\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PEN | ITO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 175\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 116\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31434\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 145\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 67\n- Initial efficiency (JV_default_PCE, %): 13.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38694\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | PEI | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: ar\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 84\n_initial.JV_default_PCE_percent: 13.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14658\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 75\n- Initial efficiency (JV_default_PCE, %): 5.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_552\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | 4,4'-((2-Hexyl-2H-benzo[d][1,2,3]triazole-4,7-diyl)bis(thiophene5,2-diyl))bis(N,N-bis(4-(hexyloxy)phenyl)aniline) | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 94\n_initial.JV_default_PCE_percent: 5.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 46\n- Initial efficiency (JV_default_PCE, %): 7.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_18832\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 58\n_initial.JV_default_PCE_percent: 7.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 712\n- Initial efficiency (JV_default_PCE, %): 20.0\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.49, 0.59] (target t≈0.97, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7396\n_chemical_formula_sum: Cs0.15FA0.85PbBr0.12I2.88\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | CuGaO2 | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 600.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nCs 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.96\nBr 0.04\n\n_geometry.t_goldschmidt: 0.9670\n_geometry.mu_octahedral: 0.5433\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 890\n_initial.JV_default_PCE_percent: 20.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 6.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12831\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 6.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.410 - 1.610\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 18.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12686\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.51\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 18.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 225\n- Initial efficiency (JV_default_PCE, %): 18.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31973\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -223.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 282\n_initial.JV_default_PCE_percent: 18.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 20.8\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2779\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | X55 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 20.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 464\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9591\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Oxo-Graphene | Perovskite | PCBM-60 | ZnO-np | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 580\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 306\n- Initial efficiency (JV_default_PCE, %): 3.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14020\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PCBM-60 | Perovskite | Spiro-MeOTAD | MoO3 | Ag | MoO3\n_film_thickness_nm: 45.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 383\n_initial.JV_default_PCE_percent: 3.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 19\n- Initial efficiency (JV_default_PCE, %): 17.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19498\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 24\n_initial.JV_default_PCE_percent: 17.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 13.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31400\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | PEDOT:PSS | ITO | Perovskite | PCBM-60 | Al\n_film_thickness_nm: 340.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 13.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 11.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6272\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PES | Ti | Graphene | NiO-c | Perovskite | PCBM-60 | AZO | Ag | AZO\n_film_thickness_nm: 300.0\n_deposition_procedure: Cvd\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 11.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 883\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_15068\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PEN | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 330.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1104\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 14.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40367\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Graphene oxide | Perovskite | PCBM-60 | BCP | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 14.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.470 - 1.670\n- Minimum stability (T80, hours): 600\n- Initial efficiency (JV_default_PCE, %): 16.7\n- Soft geometry constraints: t in [0.90, 1.00], μ in [0.50, 0.60] (target t≈0.95, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9967\n_chemical_formula_sum: Cs0.25FA0.75PbBr0.3I2.7\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | CuGaO2-c | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 600.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.75\nCs 0.25\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9\nBr 0.1\n\n_geometry.t_goldschmidt: 0.9545\n_geometry.mu_octahedral: 0.5469\n\n_targets.band_gap_eV: 1.57\n_targets.T80_hours: 750\n_initial.JV_default_PCE_percent: 16.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 6\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30768\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEI | PCBM-60 | Perovskite | PTAA | MoO3 | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 7\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 0D\n- Band gap window (eV): 1.670 - 1.870\n- Minimum stability (T80, hours): 99\n- Initial efficiency (JV_default_PCE, %): 12.3\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.49, 0.59] (target t≈0.85, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14721\n_chemical_formula_sum: CsPbI3\n_perovskite_dimension: 0D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PTB7 | MoO3 | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.8510\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.77\n_targets.T80_hours: 124\n_initial.JV_default_PCE_percent: 12.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 33\n- Initial efficiency (JV_default_PCE, %): 8.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31398\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 42\n_initial.JV_default_PCE_percent: 8.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 56\n- Initial efficiency (JV_default_PCE, %): 15.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23510\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | P3HT | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 70\n_initial.JV_default_PCE_percent: 15.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 19\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32260\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: Carbon-nt-fiber | TiO2-c | TiO2-mp | Perovskite | P3HT; SWCNTs | Ag-nw | PMMA\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Dipp-Coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 24\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): 17.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3860\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 17.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 172\n- Initial efficiency (JV_default_PCE, %): 5.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34019\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Ti3C2 | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 215\n_initial.JV_default_PCE_percent: 5.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 18.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29967\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-Na | Perovskite | TPE-DPP4 | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 18.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb, Sn\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.280 - 1.480\n- Minimum stability (T80, hours): 522\n- Initial efficiency (JV_default_PCE, %): 12.5\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.49, 0.59] (target t≈0.85, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42356\n_chemical_formula_sum: CsPb0.6Sn0.4I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | (4AMP)I2 | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 0.6\nSn 0.4\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.8520\n_geometry.mu_octahedral: 0.5391\n\n_targets.band_gap_eV: 1.38\n_targets.T80_hours: 653\n_initial.JV_default_PCE_percent: 12.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 560\n- Initial efficiency (JV_default_PCE, %): 18.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_33568\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | TEACl | PCBM-60 | PEI | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 700\n_initial.JV_default_PCE_percent: 18.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 14.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34241\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 14.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 56\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6066\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 70\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 137\n- Initial efficiency (JV_default_PCE, %): 10.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32158\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 171\n_initial.JV_default_PCE_percent: 10.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 279\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14850\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.50I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | CuGaO2-np | CuSCN | Au\n_film_thickness_nm: 330.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9709\n_geometry.mu_octahedral: 0.5509\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 349\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 134\n- Initial efficiency (JV_default_PCE, %): 14.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13486\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 168\n_initial.JV_default_PCE_percent: 14.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.480 - 1.680\n- Minimum stability (T80, hours): 144\n- Initial efficiency (JV_default_PCE, %): 19.2\n- Soft geometry constraints: t in [0.91, 1.01], μ in [0.49, 0.59] (target t≈0.96, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40580\n_chemical_formula_sum: FA0.7MA0.3PbBr0.10I2.90\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 610.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: ar\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.7\nMA 0.3\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9667\nBr 0.0333\n\n_geometry.t_goldschmidt: 0.9647\n_geometry.mu_octahedral: 0.5429\n\n_targets.band_gap_eV: 1.58\n_targets.T80_hours: 180\n_initial.JV_default_PCE_percent: 19.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10438\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PT-DC | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb, Sn\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.240 - 1.440\n- Minimum stability (T80, hours): 28\n- Initial efficiency (JV_default_PCE, %): 13.4\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2203\n_chemical_formula_sum: Cs0.05FA0.79MA0.16Pb0.75Sn0.25Br0.5I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 0.75\nSn 0.25\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9717\n_geometry.mu_octahedral: 0.5498\n\n_targets.band_gap_eV: 1.34\n_targets.T80_hours: 36\n_initial.JV_default_PCE_percent: 13.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 88\n- Initial efficiency (JV_default_PCE, %): 15.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7285\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 3.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 110\n_initial.JV_default_PCE_percent: 15.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 2.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37948\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 2.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Sn\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.240 - 1.440\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 4.8\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14742\n_chemical_formula_sum: FASnI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Al | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nSn 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9895\n_geometry.mu_octahedral: 0.5364\n\n_targets.band_gap_eV: 1.34\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 4.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 326\n- Initial efficiency (JV_default_PCE, %): 13.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_441\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | X1 | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 408\n_initial.JV_default_PCE_percent: 13.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 90\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40477\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 113\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 1920\n- Initial efficiency (JV_default_PCE, %): 20.2\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32773\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 380.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 2400\n_initial.JV_default_PCE_percent: 20.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 24\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9416\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-np | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 290.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 30\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 6720\n- Initial efficiency (JV_default_PCE, %): 14.3\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13222\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | P3HT | Au\n_film_thickness_nm: 225.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 8400\n_initial.JV_default_PCE_percent: 14.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.470 - 1.670\n- Minimum stability (T80, hours): 45\n- Initial efficiency (JV_default_PCE, %): 14.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29099\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | C60 | Perovskite | Carbon\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.57\n_targets.T80_hours: 57\n_initial.JV_default_PCE_percent: 14.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 77\n- Initial efficiency (JV_default_PCE, %): 15.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3842\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PET | ITO | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 97\n_initial.JV_default_PCE_percent: 15.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 16.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40951\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 16.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 268\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14642\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 335\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA, PEI\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 76\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16271\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.51I2.49 | (PEI)2PbI4\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nPEI 0.6667\nFA 0.2633\nMA 0.0533\nCs 0.0167\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9271\nBr 0.0729\n\n_geometry.t_goldschmidt: 0.9692\n_geometry.mu_octahedral: 0.5452\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 95\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 120\n- Initial efficiency (JV_default_PCE, %): 16.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14977\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-N | Perovskite | IT-4H | s-Bphen | Ag\n_film_thickness_nm: 420.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 150\n_initial.JV_default_PCE_percent: 16.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7389\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | MoO3 | TPTPA | Perovskite | C60 | TmPyPB | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Evaporation\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 18.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30409\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Perovskite | Spiro-MeOTAD | CANP | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 120.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 18.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 200\n- Initial efficiency (JV_default_PCE, %): 14.4\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6644\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | CuPc | Carbon\n_film_thickness_nm: 800.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.83\nBr 0.17\n\n_geometry.t_goldschmidt: 0.9710\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 250\n_initial.JV_default_PCE_percent: 14.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 15.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37959\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 15.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 720\n- Initial efficiency (JV_default_PCE, %): 15.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19974\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PEN | ITO | TiO2-c | PCBM-60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 50.0\n_anneal_time_min: 240.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 900\n_initial.JV_default_PCE_percent: 15.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 130\n- Initial efficiency (JV_default_PCE, %): 17.1\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1957\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | NAMF-Br | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 163\n_initial.JV_default_PCE_percent: 17.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 200\n- Initial efficiency (JV_default_PCE, %): 14.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2020\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 250\n_initial.JV_default_PCE_percent: 14.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): 9.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32454\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | P3HT | P3HT; PMMA | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 3\n_initial.JV_default_PCE_percent: 9.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.610 - 1.810\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 10.1\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.49, 0.59] (target t≈0.85, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6711\n_chemical_formula_sum: CsPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PPDI | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 180.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.8510\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.71\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 10.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 499\n- Initial efficiency (JV_default_PCE, %): 9.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1823\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Carbon\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 624\n_initial.JV_default_PCE_percent: 9.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 120\n- Initial efficiency (JV_default_PCE, %): 14.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_902\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Fe2O3-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 520.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 25.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 150\n_initial.JV_default_PCE_percent: 14.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 12\n- Initial efficiency (JV_default_PCE, %): 12.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7689\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCTDI | Cr | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 16\n_initial.JV_default_PCE_percent: 12.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, HEA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.540 - 1.740\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 19.1\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8957\n_chemical_formula_sum: (HEA)2Cs1.9FA17.1Pb20Br6.3I56.7\n_perovskite_dimension: 2D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 50.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.8143\nHEA 0.0952\nCs 0.0905\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9\nBr 0.1\n\n_geometry.t_goldschmidt: 0.9750\n_geometry.mu_octahedral: 0.5469\n\n_targets.band_gap_eV: 1.64\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 19.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 44\n- Initial efficiency (JV_default_PCE, %): 13.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42100\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Rhodamine 101 | LiF | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 25.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: vacuum\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 55\n_initial.JV_default_PCE_percent: 13.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.460 - 1.660\n- Minimum stability (T80, hours): 192\n- Initial efficiency (JV_default_PCE, %): 20.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_22473\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | TS-CuPc | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.56\n_targets.T80_hours: 240\n_initial.JV_default_PCE_percent: 20.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 115\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31100\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 144\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31048\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 15.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7454\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Al2O3-mp | Perovskite | PCBM-60 | Rhodamine 101 | Au | Al\n_film_thickness_nm: 430.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 15.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 258\n- Initial efficiency (JV_default_PCE, %): 9.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14016\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PCBM-60 | Perovskite | Spiro-MeOTAD | MoO3 | Ag | MoO3\n_film_thickness_nm: 160.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 323\n_initial.JV_default_PCE_percent: 9.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 136\n- Initial efficiency (JV_default_PCE, %): 13.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9599\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PTAA | Perovskite | C60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 170\n_initial.JV_default_PCE_percent: 13.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 147\n- Initial efficiency (JV_default_PCE, %): 10.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14851\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | AgAl\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 40.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 184\n_initial.JV_default_PCE_percent: 10.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 14\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27965\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 18\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 768\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6798\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 130.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 960\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 458\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30783\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiMgLiO | Perovskite | 4-DMABA | PCBM-60 | BCP | Ag\n_film_thickness_nm: 680.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 573\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 56\n- Initial efficiency (JV_default_PCE, %): 7.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9807\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 75.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 70\n_initial.JV_default_PCE_percent: 7.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 41\n- Initial efficiency (JV_default_PCE, %): 9.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9161\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 75.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 52\n_initial.JV_default_PCE_percent: 9.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.446 - 1.646\n- Minimum stability (T80, hours): 280\n- Initial efficiency (JV_default_PCE, %): 18.8\n- Soft geometry constraints: t in [0.90, 1.00], μ in [0.49, 0.59] (target t≈0.95, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_18828\n_chemical_formula_sum: FAMAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.5\nMA 0.5\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9491\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.546\n_targets.T80_hours: 350\n_initial.JV_default_PCE_percent: 18.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 280\n- Initial efficiency (JV_default_PCE, %): 17.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 350\n_initial.JV_default_PCE_percent: 17.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.800 - 2.000\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28394\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PTAA | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 300.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6667\nBr 0.3333\n\n_geometry.t_goldschmidt: 0.8545\n_geometry.mu_octahedral: 0.5613\n\n_targets.band_gap_eV: 1.9\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31274\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 3\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 960\n- Initial efficiency (JV_default_PCE, %): 15.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_11802\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1200\n_initial.JV_default_PCE_percent: 15.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 144\n- Initial efficiency (JV_default_PCE, %): 9.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10030\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Graphene oxide | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 140.0\n_anneal_time_min: 0.5\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 180\n_initial.JV_default_PCE_percent: 9.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.460 - 1.660\n- Minimum stability (T80, hours): 760\n- Initial efficiency (JV_default_PCE, %): 14.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_20875\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.56\n_targets.T80_hours: 950\n_initial.JV_default_PCE_percent: 14.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 172\n- Initial efficiency (JV_default_PCE, %): 11.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5965\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 216\n_initial.JV_default_PCE_percent: 11.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 280\n- Initial efficiency (JV_default_PCE, %): 17.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1099\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 350\n_initial.JV_default_PCE_percent: 17.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 18.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26841\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | C60 | BCP | Cu\n_film_thickness_nm: 500.0\n_deposition_procedure: Blade-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 18.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 15.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32084\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 15.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 19.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32969\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 19.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 480\n- Initial efficiency (JV_default_PCE, %): 11.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_955\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 3.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 600\n_initial.JV_default_PCE_percent: 11.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 180\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5681\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 240.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 120.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 225\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.830 - 2.030\n- Minimum stability (T80, hours): 48\n- Initial efficiency (JV_default_PCE, %): 12.3\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3764\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnOS | Perovskite | Carbon | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 76.85000000000002\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6667\nBr 0.3333\n\n_geometry.t_goldschmidt: 0.8545\n_geometry.mu_octahedral: 0.5613\n\n_targets.band_gap_eV: 1.93\n_targets.T80_hours: 60\n_initial.JV_default_PCE_percent: 12.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 5\n- Initial efficiency (JV_default_PCE, %): 7.9\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_39627\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.39I2.61\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | EPA | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.87\nBr 0.13\n\n_geometry.t_goldschmidt: 0.9702\n_geometry.mu_octahedral: 0.5487\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 7\n_initial.JV_default_PCE_percent: 7.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 220\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14884\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | C60 | BCP | Cu\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 275\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 640\n- Initial efficiency (JV_default_PCE, %): 13.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12784\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | NMPFP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 800\n_initial.JV_default_PCE_percent: 13.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 20.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34496\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -178.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 20.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 640\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24267\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 800\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 56\n- Initial efficiency (JV_default_PCE, %): 18.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27671\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 70\n_initial.JV_default_PCE_percent: 18.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: EA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 68\n- Initial efficiency (JV_default_PCE, %): 12.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29102\n_chemical_formula_sum: EA2MA9Pb10I31\n_perovskite_dimension: 2D\n_stack_sequence: SLG | ITO | C60 | Perovskite | Carbon\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.8182\nEA 0.1818\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 86\n_initial.JV_default_PCE_percent: 12.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 268\n- Initial efficiency (JV_default_PCE, %): 14.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21671\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 336\n_initial.JV_default_PCE_percent: 14.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 124\n- Initial efficiency (JV_default_PCE, %): 9.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32459\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | P3HT | P3HT; PMMA | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 156\n_initial.JV_default_PCE_percent: 9.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 17\n- Initial efficiency (JV_default_PCE, %): 13.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9415\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-np | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 290.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 22\n_initial.JV_default_PCE_percent: 13.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_41021\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 9.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7411\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-70 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -183.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 9.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 28\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5669\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 36\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 640\n- Initial efficiency (JV_default_PCE, %): 20.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3767\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 800\n_initial.JV_default_PCE_percent: 20.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 480\n- Initial efficiency (JV_default_PCE, %): 11.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6847\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 447.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 600\n_initial.JV_default_PCE_percent: 11.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1056\n- Initial efficiency (JV_default_PCE, %): 14.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_41066\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | MoS2 | Perovskite | C60 | BCP | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1320\n_initial.JV_default_PCE_percent: 14.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 240\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23411\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-N | Perovskite | PCBM-60 | C60 | BCP | Cu\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 300\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): 17.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24147\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Nb2O5 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 17.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.480 - 1.680\n- Minimum stability (T80, hours): 112\n- Initial efficiency (JV_default_PCE, %): 13.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38665\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 25.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.58\n_targets.T80_hours: 140\n_initial.JV_default_PCE_percent: 13.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Sn\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.200 - 1.400\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 2.1\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37596\n_chemical_formula_sum: FASnI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PCBM-60 | BCP | Perovskite | PEDOT:PSS | Al | Ag\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nSn 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9895\n_geometry.mu_octahedral: 0.5364\n\n_targets.band_gap_eV: 1.3\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 2.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3335\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 3\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14600\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60; PCBM-60 | Zr(acac)4 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 4\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.470 - 1.670\n- Minimum stability (T80, hours): 760\n- Initial efficiency (JV_default_PCE, %): 20.2\n- Soft geometry constraints: t in [0.91, 1.01], μ in [0.49, 0.59] (target t≈0.96, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42128\n_chemical_formula_sum: Cs0.15FA0.75MA0.1PbBr0.1I2.9\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.75\nCs 0.15\nMA 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9667\nBr 0.0333\n\n_geometry.t_goldschmidt: 0.9594\n_geometry.mu_octahedral: 0.5429\n\n_targets.band_gap_eV: 1.57\n_targets.T80_hours: 950\n_initial.JV_default_PCE_percent: 20.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 5.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4846\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Carbon; NiS\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: 5.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 408\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37464\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 510\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.91, 1.01], μ in [0.50, 0.60] (target t≈0.96, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37466\n_chemical_formula_sum: Cs0.1FA0.75MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.75\nMA 0.15\nCs 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9645\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2240\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40142\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: Unknown | Perovskite | Unknown\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Unknown\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2800\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 77\n- Initial efficiency (JV_default_PCE, %): 14.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21966\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | Graphene | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 97\n_initial.JV_default_PCE_percent: 14.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.520 - 1.720\n- Minimum stability (T80, hours): 120\n- Initial efficiency (JV_default_PCE, %): 15.0\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1798\n_chemical_formula_sum: Cs0.05FA0.81MA0.14PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nFA 0.81\nMA 0.14\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9721\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.62\n_targets.T80_hours: 150\n_initial.JV_default_PCE_percent: 15.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5923\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | JY5 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13364\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 269\n- Initial efficiency (JV_default_PCE, %): 16.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21703\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | C60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 150.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 337\n_initial.JV_default_PCE_percent: 16.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): 13.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21687\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 170.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 13.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 304\n- Initial efficiency (JV_default_PCE, %): 16.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_11178\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | SGT-410 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 380\n_initial.JV_default_PCE_percent: 16.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 76\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13494\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 96\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 76\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37789\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 35.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 96\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.49, 0.59] (target t≈0.98, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_35584\n_chemical_formula_sum: Cs0.05FA0.95PbBr0.15I2.85\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.95\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.95\nBr 0.05\n\n_geometry.t_goldschmidt: 0.9808\n_geometry.mu_octahedral: 0.5439\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.520 - 1.720\n- Minimum stability (T80, hours): 2000\n- Initial efficiency (JV_default_PCE, %): 18.5\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26323\n_chemical_formula_sum: Cs0.05FA0.8075MA0.1425PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | PCBM-60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.8075\nMA 0.1425\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9719\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.62\n_targets.T80_hours: 2500\n_initial.JV_default_PCE_percent: 18.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 344\n- Initial efficiency (JV_default_PCE, %): 19.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4745\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-Na | Perovskite | ITCP-M | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 430\n_initial.JV_default_PCE_percent: 19.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 44\n- Initial efficiency (JV_default_PCE, %): 19.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32959\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 55\n_initial.JV_default_PCE_percent: 19.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24077\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 116\n- Initial efficiency (JV_default_PCE, %): 17.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14590\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-K | Perovskite | PCBM-60 | ZnO-c | Al\n_film_thickness_nm: 420.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: 1.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 145\n_initial.JV_default_PCE_percent: 17.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 19.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13402\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ca | Al\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 19.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 76\n- Initial efficiency (JV_default_PCE, %): 9.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40913\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 96\n_initial.JV_default_PCE_percent: 9.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 25\n- Initial efficiency (JV_default_PCE, %): 17.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14030\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 31\n_initial.JV_default_PCE_percent: 17.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 128\n- Initial efficiency (JV_default_PCE, %): 10.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32460\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | P3HT | P3HT; PMMA | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 160\n_initial.JV_default_PCE_percent: 10.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 880\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23409\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-N | Perovskite | PCBM-60 | C60 | BCP | Cu\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1100\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 56\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37138\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | SAF-5 | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 70\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 230\n- Initial efficiency (JV_default_PCE, %): 5.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32360\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 288\n_initial.JV_default_PCE_percent: 5.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 212\n- Initial efficiency (JV_default_PCE, %): 11.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16803\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 265\n_initial.JV_default_PCE_percent: 11.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): 16.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_11818\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PTAA | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: 16.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30782\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiMgLiO | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.540 - 1.740\n- Minimum stability (T80, hours): 2112\n- Initial efficiency (JV_default_PCE, %): 14.8\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42065\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 480.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.83\nBr 0.17\n\n_geometry.t_goldschmidt: 0.9710\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.64\n_targets.T80_hours: 2640\n_initial.JV_default_PCE_percent: 14.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 19.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6767\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | IEICO-4F | Spiro-MeOTAD | MoO3 | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 19.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 15\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30762\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | PTAA | MoO3 | Ag\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 19\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 124\n- Initial efficiency (JV_default_PCE, %): 15.0\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34279\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 155\n_initial.JV_default_PCE_percent: 15.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 304\n- Initial efficiency (JV_default_PCE, %): 14.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31617\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 381\n_initial.JV_default_PCE_percent: 14.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 18.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_970\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 18.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.630 - 1.830\n- Minimum stability (T80, hours): 68\n- Initial efficiency (JV_default_PCE, %): 10.6\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.49, 0.59] (target t≈0.85, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3773\n_chemical_formula_sum: CsPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.8510\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.73\n_targets.T80_hours: 85\n_initial.JV_default_PCE_percent: 10.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 552\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37221\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 690\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 13.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12962\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 13.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 144\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23317\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -153.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 180\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 7.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19981\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 7.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 15.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12961\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 15.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.520 - 1.720\n- Minimum stability (T80, hours): 216\n- Initial efficiency (JV_default_PCE, %): 18.9\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1796\n_chemical_formula_sum: Cs0.05FA0.81MA0.14PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nFA 0.81\nMA 0.14\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9721\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.62\n_targets.T80_hours: 270\n_initial.JV_default_PCE_percent: 18.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 257\n- Initial efficiency (JV_default_PCE, %): 13.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14889\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Dex-CB-MA | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 85.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 322\n_initial.JV_default_PCE_percent: 13.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 1280\n- Initial efficiency (JV_default_PCE, %): 10.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38596\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | ZrO2-mp | Perovskite | NiO-np | Carbon\n_film_thickness_nm: 2000.0\n_deposition_procedure: Drop-Infiltration\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 1600\n_initial.JV_default_PCE_percent: 10.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 7.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7883\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | P3HT | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 7.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.460 - 1.660\n- Minimum stability (T80, hours): 115\n- Initial efficiency (JV_default_PCE, %): 15.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_35646\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.56\n_targets.T80_hours: 144\n_initial.JV_default_PCE_percent: 15.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 240\n- Initial efficiency (JV_default_PCE, %): 17.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27913\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-nw | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 360.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 300\n_initial.JV_default_PCE_percent: 17.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): 5.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32456\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | P3HT | P3HT; PMMA | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 5.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 600\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24269\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 85.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 750\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31370\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 153\n- Initial efficiency (JV_default_PCE, %): 16.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16508\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 192\n_initial.JV_default_PCE_percent: 16.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.750 - 1.950\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 12.5\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3759\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | IEICO; PBDTTT-E-T | MoO3 | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 160.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6667\nBr 0.3333\n\n_geometry.t_goldschmidt: 0.8545\n_geometry.mu_octahedral: 0.5613\n\n_targets.band_gap_eV: 1.85\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 12.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 76\n- Initial efficiency (JV_default_PCE, %): 6.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23614\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | CAS | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 96\n_initial.JV_default_PCE_percent: 6.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 7\n- Initial efficiency (JV_default_PCE, %): 8.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32266\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-np | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 8\n_initial.JV_default_PCE_percent: 8.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 17.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17120\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | PCBA-60 | Perovskite | PTA | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 17.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9812\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | H-2,5 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 300\n- Initial efficiency (JV_default_PCE, %): 17.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40435\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 515.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: ar\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 375\n_initial.JV_default_PCE_percent: 17.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb, Sn\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.260 - 1.460\n- Minimum stability (T80, hours): 57\n- Initial efficiency (JV_default_PCE, %): 15.8\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2208\n_chemical_formula_sum: Cs0.1FA0.75MA0.15Pb0.75Sn0.25Br0.5I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.75\nMA 0.15\nCs 0.1\nloop_\n_site B_ion occupancy\nPb 0.75\nSn 0.25\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9656\n_geometry.mu_octahedral: 0.5498\n\n_targets.band_gap_eV: 1.36\n_targets.T80_hours: 72\n_initial.JV_default_PCE_percent: 15.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 108\n- Initial efficiency (JV_default_PCE, %): 9.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37841\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | bis-C70 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 135\n_initial.JV_default_PCE_percent: 9.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Sn\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.290 - 1.490\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 7.3\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26059\n_chemical_formula_sum: FASnI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | CuSCN | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nSn 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9895\n_geometry.mu_octahedral: 0.5364\n\n_targets.band_gap_eV: 1.39\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 7.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.420 - 1.620\n- Minimum stability (T80, hours): 1920\n- Initial efficiency (JV_default_PCE, %): 16.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13426\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Al2O3-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 130.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.52\n_targets.T80_hours: 2400\n_initial.JV_default_PCE_percent: 16.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 7.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32993\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 7.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, F, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.750 - 1.950\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 10.3\n- Soft geometry constraints: t in [0.85, 0.93], μ in [0.69, 0.79] (target t≈0.88, μ≈0.74)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38681\n_chemical_formula_sum: CsPbBrF1.78I0.22\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nF 0.5933\nBr 0.3333\nI 0.0733\n\n_geometry.t_goldschmidt: 0.8817\n_geometry.mu_octahedral: 0.7420\n\n_targets.band_gap_eV: 1.85\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 10.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA, PEA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.620 - 1.820\n- Minimum stability (T80, hours): 165\n- Initial efficiency (JV_default_PCE, %): 9.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_20572\n_chemical_formula_sum: (PEA)2MA3Pb4I13\n_perovskite_dimension: 2D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Bphen | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.6\nPEA 0.4\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.72\n_targets.T80_hours: 207\n_initial.JV_default_PCE_percent: 9.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 240\n- Initial efficiency (JV_default_PCE, %): 16.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24790\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | AZO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 300\n_initial.JV_default_PCE_percent: 16.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA, PEA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1171\n- Initial efficiency (JV_default_PCE, %): 9.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_22545\n_chemical_formula_sum: (PEA)2MA5Pb6I19\n_perovskite_dimension: 2D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Al\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.7143\nPEA 0.2857\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1464\n_initial.JV_default_PCE_percent: 9.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 2.200 - 2.400\n- Minimum stability (T80, hours): 194\n- Initial efficiency (JV_default_PCE, %): 5.9\n- Soft geometry constraints: t in [0.88, 0.98], μ in [0.56, 0.66] (target t≈0.93, μ≈0.61)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_36954\n_chemical_formula_sum: MAPbBr3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | BenMeIM-Cl | C60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nBr 1.0\n\n_geometry.t_goldschmidt: 0.9271\n_geometry.mu_octahedral: 0.6071\n\n_targets.band_gap_eV: 2.3\n_targets.T80_hours: 243\n_initial.JV_default_PCE_percent: 5.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 24\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8502\n_chemical_formula_sum: Cs0.05FA0.81MA0.14PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 80.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.81\nMA 0.14\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9721\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 30\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 5\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21688\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: Eu-complex LDL | SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 170.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 7\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 192\n- Initial efficiency (JV_default_PCE, %): 18.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40433\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 515.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: ar\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 240\n_initial.JV_default_PCE_percent: 18.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 76\n- Initial efficiency (JV_default_PCE, %): 9.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9811\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | H-3,4 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 96\n_initial.JV_default_PCE_percent: 9.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 200\n- Initial efficiency (JV_default_PCE, %): 19.3\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9437\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 250\n_initial.JV_default_PCE_percent: 19.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1597\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 14.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19507\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 405.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 14.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 17.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21202\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Blade-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 7.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 17.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: ANY\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 17.1\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40626\n_chemical_formula_sum: Cs0.05FA0.80MA0.15PbBr0.45I2.55\n_perovskite_dimension: UNKNOWN\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 380.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.8\nMA 0.15\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9714\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 17.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 12.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_41064\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 12.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 11.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40918\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 11.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 3\n- Initial efficiency (JV_default_PCE, %): 7.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23670\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 4\n_initial.JV_default_PCE_percent: 7.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.465 - 1.665\n- Minimum stability (T80, hours): 504\n- Initial efficiency (JV_default_PCE, %): 17.2\n- Soft geometry constraints: t in [0.87, 0.97], μ in [0.49, 0.59] (target t≈0.92, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37849\n_chemical_formula_sum: FA0.1MA0.9PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 120.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.9\nFA 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9190\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.565\n_targets.T80_hours: 630\n_initial.JV_default_PCE_percent: 17.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 120\n- Initial efficiency (JV_default_PCE, %): 11.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14005\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -248.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 150\n_initial.JV_default_PCE_percent: 11.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 9.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16171\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | WO3-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 9.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 6\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5575\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 7\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 220\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10068\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3HT | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 276\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 16.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13369\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-K | Perovskite | PCBM-60 | ZnO | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 16.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 13\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31631\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 17\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 20.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7869\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PolyTPD | Perovskite | PCBM-60 | Zr(acac)4 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 20.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 20.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40978\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 20.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.520 - 1.720\n- Minimum stability (T80, hours): 768\n- Initial efficiency (JV_default_PCE, %): 17.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_20431\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.62\n_targets.T80_hours: 960\n_initial.JV_default_PCE_percent: 17.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 6\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31045\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 7\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 213\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13994\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 266\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1265\n- Initial efficiency (JV_default_PCE, %): 13.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13622\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | C60 | Perovskite | SWCNTs | P3HT\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1582\n_initial.JV_default_PCE_percent: 13.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 115\n- Initial efficiency (JV_default_PCE, %): 8.5\n- Soft geometry constraints: t in [0.91, 1.01], μ in [0.50, 0.60] (target t≈0.96, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2192\n_chemical_formula_sum: Cs0.1FA0.75MA0.15PbBr0.5I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.75\nMA 0.15\nCs 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9648\n_geometry.mu_octahedral: 0.5509\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 144\n_initial.JV_default_PCE_percent: 8.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 17.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17122\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | PCBA-60 | Perovskite | PTA | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 17.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 288\n- Initial efficiency (JV_default_PCE, %): 16.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_18779\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 360\n_initial.JV_default_PCE_percent: 16.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 314\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14737\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | 2PDI-0S | PEIE | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 393\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 24\n- Initial efficiency (JV_default_PCE, %): 8.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7881\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | P3HT | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 30\n_initial.JV_default_PCE_percent: 8.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.551 - 1.751\n- Minimum stability (T80, hours): 13\n- Initial efficiency (JV_default_PCE, %): 19.2\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_22727\n_chemical_formula_sum: Cs0.025FA0.825MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.825\nMA 0.15\nCs 0.025\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9748\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.651\n_targets.T80_hours: 16\n_initial.JV_default_PCE_percent: 19.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.460 - 1.660\n- Minimum stability (T80, hours): 134\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21285\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.56\n_targets.T80_hours: 168\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 22\n- Initial efficiency (JV_default_PCE, %): 9.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21234\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 28\n_initial.JV_default_PCE_percent: 9.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Ag, Bi\n- Allowed X-site ions: Br\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.950 - 2.150\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 1.3\n- Soft geometry constraints: t in [0.90, 1.05] and μ in [0.44, 0.90]\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7185\n_chemical_formula_sum: AgCs2BiBr6\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2 | Perovskite | P3HT | Au\n_film_thickness_nm: 150.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 250.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nAg 0.5\nBi 0.5\nloop_\n_site X_ion occupancy\nBr 1.0\n\n_geometry.t_goldschmidt: UNKNOWN\n_geometry.mu_octahedral: UNKNOWN\n\n_targets.band_gap_eV: 2.05\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 1.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 6\n- Initial efficiency (JV_default_PCE, %): 14.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10356\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiMgLiO | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 8\n_initial.JV_default_PCE_percent: 14.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 5\n- Initial efficiency (JV_default_PCE, %): 8.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3885\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 7\n_initial.JV_default_PCE_percent: 8.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 6\n- Initial efficiency (JV_default_PCE, %): 7.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23671\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | YVO4:Eu | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 8\n_initial.JV_default_PCE_percent: 7.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 10.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40058\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 10.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Sb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 2.370 - 2.570\n- Minimum stability (T80, hours): 326\n- Initial efficiency (JV_default_PCE, %): 0.3\n- Soft geometry constraints: t in [0.90, 1.05] and μ in [0.44, 0.90]\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_22748\n_chemical_formula_sum: Cs3Sb2I9\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nSb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: UNKNOWN\n_geometry.mu_octahedral: UNKNOWN\n\n_targets.band_gap_eV: 2.47\n_targets.T80_hours: 408\n_initial.JV_default_PCE_percent: 0.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 7\n- Initial efficiency (JV_default_PCE, %): 12.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28971\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 9\n_initial.JV_default_PCE_percent: 12.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 192\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5482\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-c | MgO | TiO2-mp | Perovskite | TPB(2-MeOTAD) | Au\n_film_thickness_nm: 700.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 240\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 54\n- Initial efficiency (JV_default_PCE, %): 12.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21953\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | C-PCBSD | Perovskite | PDBT-co-TT | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 68\n_initial.JV_default_PCE_percent: 12.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): 14.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9096\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: 1.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 14.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 19\n- Initial efficiency (JV_default_PCE, %): 11.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_41988\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 24\n_initial.JV_default_PCE_percent: 11.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): 20.1\n- Soft geometry constraints: t in [0.91, 1.01], μ in [0.50, 0.60] (target t≈0.96, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1742\n_chemical_formula_sum: Cs0.1FA0.76MA0.14PbBr0.51I2.49 | (EPA)2PbI4\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.76\nMA 0.14\nCs 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9271\nBr 0.0729\n\n_geometry.t_goldschmidt: 0.9639\n_geometry.mu_octahedral: 0.5452\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 20.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31046\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.410 - 1.610\n- Minimum stability (T80, hours): 60\n- Initial efficiency (JV_default_PCE, %): 10.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29093\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | CuSCN | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.51\n_targets.T80_hours: 75\n_initial.JV_default_PCE_percent: 10.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 56\n- Initial efficiency (JV_default_PCE, %): 19.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27672\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Imidazolium iodide | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 70\n_initial.JV_default_PCE_percent: 19.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 17.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17121\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | PCBA-60 | Perovskite | PTA | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 17.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 652\n- Initial efficiency (JV_default_PCE, %): 18.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10244\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PCBM-60 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 816\n_initial.JV_default_PCE_percent: 18.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Sn\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.300 - 1.500\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 4.0\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30196\n_chemical_formula_sum: FASnI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | C60 | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -193.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nSn 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9895\n_geometry.mu_octahedral: 0.5364\n\n_targets.band_gap_eV: 1.4\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 4.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 128\n- Initial efficiency (JV_default_PCE, %): 4.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29208\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Carbon\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 161\n_initial.JV_default_PCE_percent: 4.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 28\n- Initial efficiency (JV_default_PCE, %): 14.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28020\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-nt | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 36\n_initial.JV_default_PCE_percent: 14.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb, Sn\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.280 - 1.480\n- Minimum stability (T80, hours): 19\n- Initial efficiency (JV_default_PCE, %): 10.6\n- Soft geometry constraints: t in [0.90, 1.00], μ in [0.50, 0.60] (target t≈0.95, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2213\n_chemical_formula_sum: Cs0.2FA0.66MA0.14Pb0.75Sn0.25Br0.5I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.66\nCs 0.2\nMA 0.14\nloop_\n_site B_ion occupancy\nPb 0.75\nSn 0.25\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9526\n_geometry.mu_octahedral: 0.5498\n\n_targets.band_gap_eV: 1.38\n_targets.T80_hours: 24\n_initial.JV_default_PCE_percent: 10.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA, PEI\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 72\n- Initial efficiency (JV_default_PCE, %): 16.1\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16270\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.51I2.49 | (PEI)2PbI4\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nPEI 0.6667\nFA 0.2633\nMA 0.0533\nCs 0.0167\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9271\nBr 0.0729\n\n_geometry.t_goldschmidt: 0.9692\n_geometry.mu_octahedral: 0.5452\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 90\n_initial.JV_default_PCE_percent: 16.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 20.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_15780\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Au-np | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 20.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 24\n- Initial efficiency (JV_default_PCE, %): 1.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37952\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 30\n_initial.JV_default_PCE_percent: 1.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.520 - 1.720\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 16.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6446\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.62\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 16.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 14.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16976\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 14.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 128\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5679\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | SP-02 | Au\n_film_thickness_nm: 240.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 120.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 160\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 310\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5441\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 25.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 388\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 351\n- Initial efficiency (JV_default_PCE, %): 9.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14018\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PCBM-60 | Perovskite | Spiro-MeOTAD | MoO3 | Ag | MoO3\n_film_thickness_nm: 93.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 439\n_initial.JV_default_PCE_percent: 9.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 12\n- Initial efficiency (JV_default_PCE, %): 19.0\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29151\n_chemical_formula_sum: Cs0.05FA0.8075MA0.1425PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.8075\nMA 0.1425\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9719\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 16\n_initial.JV_default_PCE_percent: 19.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23410\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-N | Perovskite | PCBM-60 | C60 | BCP | Cu\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Sn\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.670 - 1.870\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): 1.8\n- Soft geometry constraints: t in [0.87, 0.97], μ in [0.53, 0.63] (target t≈0.92, μ≈0.58)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27764\n_chemical_formula_sum: MASnBr2I\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 680.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nSn 1.0\nloop_\n_site X_ion occupancy\nBr 0.6667\nI 0.3333\n\n_geometry.t_goldschmidt: 0.9245\n_geometry.mu_octahedral: 0.5784\n\n_targets.band_gap_eV: 1.77\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: 1.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 19.3\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9434\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 19.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 30\n- Initial efficiency (JV_default_PCE, %): 8.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32249\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 38\n_initial.JV_default_PCE_percent: 8.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31042\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 56\n- Initial efficiency (JV_default_PCE, %): 15.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3851\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | C60 | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 180.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 70\n_initial.JV_default_PCE_percent: 15.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 10.3\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_39626\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.39I2.61\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.87\nBr 0.13\n\n_geometry.t_goldschmidt: 0.9702\n_geometry.mu_octahedral: 0.5487\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 10.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 200\n- Initial efficiency (JV_default_PCE, %): 15.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1802\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | N719 dye | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 250\n_initial.JV_default_PCE_percent: 15.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 72\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10895\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-70 | LiF | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 90\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 31\n- Initial efficiency (JV_default_PCE, %): 16.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27551\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | CuSCN | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: 215.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 39\n_initial.JV_default_PCE_percent: 16.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 7.9\n- Soft geometry constraints: t in [0.90, 1.00], μ in [0.50, 0.60] (target t≈0.95, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2197\n_chemical_formula_sum: Cs0.2FA0.66MA0.14PbBr0.5I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.66\nCs 0.2\nMA 0.14\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9519\n_geometry.mu_octahedral: 0.5509\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 7.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 458\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_22052\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 573\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 336\n- Initial efficiency (JV_default_PCE, %): 12.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4873\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PET | IZO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 420\n_initial.JV_default_PCE_percent: 12.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: BA, Cs, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 12.7\n- Soft geometry constraints: t in [0.85, 0.94], μ in [0.49, 0.59] (target t≈0.89, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10501\n_chemical_formula_sum: BA2Cs1.5MA2.85Pb4I13\n_perovskite_dimension: 2D\n_stack_sequence: SLG | ITO | MoO3 | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.4488\nBA 0.315\nCs 0.2362\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.8907\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 12.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 13.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_22283\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 13.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1120\n- Initial efficiency (JV_default_PCE, %): 17.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23108\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1400\n_initial.JV_default_PCE_percent: 17.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 12.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_20502\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 85.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 12.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 8.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17092\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Al2O3-mp | Perovskite | Carbon; WO3-np\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Drop-Infiltration\n_anneal_temperature_C: 50.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 8.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 12.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32401\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 12.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 5367\n- Initial efficiency (JV_default_PCE, %): 17.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10067\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3HT | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 6709\n_initial.JV_default_PCE_percent: 17.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 36\n- Initial efficiency (JV_default_PCE, %): 13.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23849\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 45\n_initial.JV_default_PCE_percent: 13.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 15.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_905\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PEN | ITO | WOx | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 550.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 15.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 998\n- Initial efficiency (JV_default_PCE, %): 19.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4679\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1248\n_initial.JV_default_PCE_percent: 19.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 16.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14279\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 16.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 48\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32973\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 60\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 520\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31162\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PO-Spiro | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 651\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 102\n- Initial efficiency (JV_default_PCE, %): 16.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31337\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 128\n_initial.JV_default_PCE_percent: 16.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 211\n- Initial efficiency (JV_default_PCE, %): 14.6\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7233\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 264\n_initial.JV_default_PCE_percent: 14.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 15\n- Initial efficiency (JV_default_PCE, %): 8.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37788\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | COPV7 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 35.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 19\n_initial.JV_default_PCE_percent: 8.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 18\n- Initial efficiency (JV_default_PCE, %): 18.4\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32650\n_chemical_formula_sum: Cs0.05FA0.81MA0.14PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.81\nMA 0.14\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9721\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 23\n_initial.JV_default_PCE_percent: 18.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 1040\n- Initial efficiency (JV_default_PCE, %): 15.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12959\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 1300\n_initial.JV_default_PCE_percent: 15.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 54\n- Initial efficiency (JV_default_PCE, %): 17.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24145\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Nb2O5 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 68\n_initial.JV_default_PCE_percent: 17.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.440 - 1.640\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 19.1\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.49, 0.59] (target t≈0.98, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_43680\n_chemical_formula_sum: Cs0.05FA0.91MA0.04PbBr0.15I2.85\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-np | MeO-2PACz | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 690.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.91\nCs 0.05\nMA 0.04\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.95\nBr 0.05\n\n_geometry.t_goldschmidt: 0.9778\n_geometry.mu_octahedral: 0.5439\n\n_targets.band_gap_eV: 1.54\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 19.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.430 - 1.630\n- Minimum stability (T80, hours): 52\n- Initial efficiency (JV_default_PCE, %): 15.6\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.49, 0.59] (target t≈0.98, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37374\n_chemical_formula_sum: FA0.88MA0.12PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -123.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.88\nMA 0.12\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9776\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.53\n_targets.T80_hours: 65\n_initial.JV_default_PCE_percent: 15.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30771\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEI | PCBM-60 | Perovskite | PTAA | MoO3 | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): 13.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21845\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | C60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: 13.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 72\n- Initial efficiency (JV_default_PCE, %): 14.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10894\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 90\n_initial.JV_default_PCE_percent: 14.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 440\n- Initial efficiency (JV_default_PCE, %): 16.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1929\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiMgLiO | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 550\n_initial.JV_default_PCE_percent: 16.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 428\n- Initial efficiency (JV_default_PCE, %): 13.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30734\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Al\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 535\n_initial.JV_default_PCE_percent: 13.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 192\n- Initial efficiency (JV_default_PCE, %): 7.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_18897\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 120.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 240\n_initial.JV_default_PCE_percent: 7.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 9.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32271\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-np | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 9.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1152\n- Initial efficiency (JV_default_PCE, %): 18.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_36622\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 240.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1440\n_initial.JV_default_PCE_percent: 18.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 16.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28461\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 16.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.435 - 1.635\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 18.2\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.49, 0.59] (target t≈0.97, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32753\n_chemical_formula_sum: FA0.8MA0.2PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.8\nMA 0.2\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9716\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.535\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 18.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 240\n- Initial efficiency (JV_default_PCE, %): 16.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38655\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-np | Perovskite | PCBM-70 | Rhodamine 101 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 300\n_initial.JV_default_PCE_percent: 16.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: BA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.710 - 1.910\n- Minimum stability (T80, hours): 176\n- Initial efficiency (JV_default_PCE, %): 5.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28250\n_chemical_formula_sum: BA0.67MA0.67PbI3.33\n_perovskite_dimension: 2D\n_stack_sequence: SLG | FTO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 380.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 50.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nBA 0.5\nMA 0.5\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.81\n_targets.T80_hours: 220\n_initial.JV_default_PCE_percent: 5.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 20\n- Initial efficiency (JV_default_PCE, %): 19.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32972\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 25\n_initial.JV_default_PCE_percent: 19.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 440\n- Initial efficiency (JV_default_PCE, %): 20.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_35384\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-np | MgO-EA | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 125.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 550\n_initial.JV_default_PCE_percent: 20.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 481\n- Initial efficiency (JV_default_PCE, %): 17.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17030\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-nanowalls | Perovskite | PCBM-60 | Zr(acac)4 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 602\n_initial.JV_default_PCE_percent: 17.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31317\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 99\n- Initial efficiency (JV_default_PCE, %): 12.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_36580\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | AZO-np | ITO | MgF2\n_film_thickness_nm: 275.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 124\n_initial.JV_default_PCE_percent: 12.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 36\n- Initial efficiency (JV_default_PCE, %): 9.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_11932\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 45\n_initial.JV_default_PCE_percent: 9.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 112\n- Initial efficiency (JV_default_PCE, %): 14.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32269\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-np | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 140\n_initial.JV_default_PCE_percent: 14.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 21.2\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9436\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 21.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 38\n- Initial efficiency (JV_default_PCE, %): 7.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2065\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -193.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 48\n_initial.JV_default_PCE_percent: 7.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 12.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7686\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PET | PEDOT:PSS | Perovskite | PCTDI | Cr | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 12.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): 10.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32455\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | P3HT | P3HT; PMMA | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 10.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 672\n- Initial efficiency (JV_default_PCE, %): 8.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17146\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 840\n_initial.JV_default_PCE_percent: 8.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1536\n- Initial efficiency (JV_default_PCE, %): 15.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_394\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-nt | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Hot-Casting\n_anneal_temperature_C: 130.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1920\n_initial.JV_default_PCE_percent: 15.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 164\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9597\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-nanosphere | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 115.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 205\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 232\n- Initial efficiency (JV_default_PCE, %): 10.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_11933\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 290\n_initial.JV_default_PCE_percent: 10.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 10.2\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_35501\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 480.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.83\nBr 0.17\n\n_geometry.t_goldschmidt: 0.9710\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 10.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 114\n- Initial efficiency (JV_default_PCE, %): 8.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17003\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 142\n_initial.JV_default_PCE_percent: 8.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 301\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28969\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | C60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 377\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 10\n- Initial efficiency (JV_default_PCE, %): 20.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17103\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 13\n_initial.JV_default_PCE_percent: 20.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 16\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21844\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | C60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 20\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 13.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34367\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | bis-C60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 50.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 13.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 5\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32257\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Au-np; PEDOT:PSS | Perovskite | PCBM-60 | PFN | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 75.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 6\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 2.200 - 2.400\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 9.2\n- Soft geometry constraints: t in [0.85, 0.91], μ in [0.56, 0.66] (target t≈0.86, μ≈0.61)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_22299\n_chemical_formula_sum: CsPbBr3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-QDs | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nBr 1.0\n\n_geometry.t_goldschmidt: 0.8620\n_geometry.mu_octahedral: 0.6071\n\n_targets.band_gap_eV: 2.3\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 9.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.370 - 1.570\n- Minimum stability (T80, hours): 785\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29238\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PCPD2FBT:BCF | PEDOT:PSS | ITO | SLG\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -123.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.47\n_targets.T80_hours: 982\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 8.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32453\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | P3HT | P3HT; PMMA | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 8.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 49\n- Initial efficiency (JV_default_PCE, %): 15.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13696\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 61\n_initial.JV_default_PCE_percent: 15.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 28\n- Initial efficiency (JV_default_PCE, %): 12.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28021\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 36\n_initial.JV_default_PCE_percent: 12.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.630 - 1.830\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 4.4\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.49, 0.59] (target t≈0.85, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38725\n_chemical_formula_sum: CsPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 25.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.8510\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.73\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 4.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 640\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12960\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 800\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): 19.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32970\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 19.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 499\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37671\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.48I2.52\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PANI | Perovskite | PCBM-60 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.84\nBr 0.16\n\n_geometry.t_goldschmidt: 0.9708\n_geometry.mu_octahedral: 0.5505\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 624\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 144\n- Initial efficiency (JV_default_PCE, %): 15.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32804\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 180\n_initial.JV_default_PCE_percent: 15.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 15.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12820\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 15.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32641\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 7.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12833\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | TiO2-mp | Perovskite | P3HT | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 7.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 2.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24275\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | P3HT | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 2.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 230\n- Initial efficiency (JV_default_PCE, %): 5.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32238\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-c | AZO-mp | Perovskite | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -193.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 288\n_initial.JV_default_PCE_percent: 5.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 200\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6064\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 250\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 0.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8445\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: unknown >> unknown\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 0.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 192\n- Initial efficiency (JV_default_PCE, %): 18.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8307\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | BCP | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 240\n_initial.JV_default_PCE_percent: 18.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 7\n- Initial efficiency (JV_default_PCE, %): 16.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_11902\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 9\n_initial.JV_default_PCE_percent: 16.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 12\n- Initial efficiency (JV_default_PCE, %): 13.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23641\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | ZrO2-mp | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 15\n_initial.JV_default_PCE_percent: 13.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.620 - 1.820\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.52, 0.62] (target t≈0.97, μ≈0.57)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7681\n_chemical_formula_sum: Cs0.17FA0.83PbBr1.2I1.8\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | C60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 550.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: air\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nFA 0.83\nCs 0.17\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6\nBr 0.4\n\n_geometry.t_goldschmidt: 0.9710\n_geometry.mu_octahedral: 0.5656\n\n_targets.band_gap_eV: 1.72\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 119\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10069\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3HT | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 149\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 206\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31319\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 258\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 152\n- Initial efficiency (JV_default_PCE, %): 14.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38654\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-np | Perovskite | PCBM-60 | Rhodamine 101 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 190\n_initial.JV_default_PCE_percent: 14.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30772\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | PTAA | MoO3 | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: GU, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.650 - 1.850\n- Minimum stability (T80, hours): 15\n- Initial efficiency (JV_default_PCE, %): 14.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27655\n_chemical_formula_sum: GUMA3Pb3I12\n_perovskite_dimension: 2D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.75\nGU 0.25\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.75\n_targets.T80_hours: 19\n_initial.JV_default_PCE_percent: 14.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 20.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40977\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 20.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 288\n- Initial efficiency (JV_default_PCE, %): 9.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_11934\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 360\n_initial.JV_default_PCE_percent: 9.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.454 - 1.654\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 16.6\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.49, 0.59] (target t≈0.97, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42127\n_chemical_formula_sum: Cs0.15FA0.85PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 130.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nCs 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9663\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.554\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 16.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 12.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31405\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Perovskite | PCBM-60 | Al\n_film_thickness_nm: 340.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 12.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 6.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24277\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | PTB7 | Ag\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 6.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 280\n- Initial efficiency (JV_default_PCE, %): 13.0\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23517\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 490.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 180.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 350\n_initial.JV_default_PCE_percent: 13.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 280\n- Initial efficiency (JV_default_PCE, %): 12.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1186\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-mp | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 350\n_initial.JV_default_PCE_percent: 12.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 38\n- Initial efficiency (JV_default_PCE, %): 9.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2118\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 48\n_initial.JV_default_PCE_percent: 9.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3798\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 57\n- Initial efficiency (JV_default_PCE, %): 10.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23477\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Al2O3-mp | Perovskite | Carbon; WO2-np\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Drop-Infiltration\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 72\n_initial.JV_default_PCE_percent: 10.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.620 - 1.820\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.52, 0.62] (target t≈0.97, μ≈0.57)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7678\n_chemical_formula_sum: Cs0.17FA0.83PbBr1.2I1.8\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | C60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 550.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: air\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.83\nCs 0.17\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6\nBr 0.4\n\n_geometry.t_goldschmidt: 0.9710\n_geometry.mu_octahedral: 0.5656\n\n_targets.band_gap_eV: 1.72\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 720\n- Initial efficiency (JV_default_PCE, %): 20.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40444\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 900\n_initial.JV_default_PCE_percent: 20.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 69\n- Initial efficiency (JV_default_PCE, %): 10.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_556\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 87\n_initial.JV_default_PCE_percent: 10.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.430 - 1.630\n- Minimum stability (T80, hours): 476\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.49, 0.59] (target t≈0.98, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14864\n_chemical_formula_sum: FA0.85MA0.15PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9753\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.53\n_targets.T80_hours: 595\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 16.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_22958\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | CW4 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 16.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 8.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4961\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 150.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -168.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 8.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 20.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40984\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 20.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 15.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32294\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | M116 | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 15.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): 10.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_18938\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-70 | Al\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 120.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: 10.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.420 - 1.620\n- Minimum stability (T80, hours): 136\n- Initial efficiency (JV_default_PCE, %): 11.4\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3648\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.52\n_targets.T80_hours: 170\n_initial.JV_default_PCE_percent: 11.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 6\n- Initial efficiency (JV_default_PCE, %): 13.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1637\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 8\n_initial.JV_default_PCE_percent: 13.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 93\n- Initial efficiency (JV_default_PCE, %): 17.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14480\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | MoOx | TaTm | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Evaporation\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 117\n_initial.JV_default_PCE_percent: 17.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4320\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30681\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 600.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5400\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.550 - 1.750\n- Minimum stability (T80, hours): 153\n- Initial efficiency (JV_default_PCE, %): 9.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.50, 0.60] (target t≈0.91, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13436\n_chemical_formula_sum: MAPbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-c | ZnO-nw | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9137\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.65\n_targets.T80_hours: 192\n_initial.JV_default_PCE_percent: 9.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.460 - 1.660\n- Minimum stability (T80, hours): 960\n- Initial efficiency (JV_default_PCE, %): 19.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_22444\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Co-porphyrins | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.56\n_targets.T80_hours: 1200\n_initial.JV_default_PCE_percent: 19.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 19\n- Initial efficiency (JV_default_PCE, %): 17.6\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13223\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | P3HT | Au\n_film_thickness_nm: 225.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 24\n_initial.JV_default_PCE_percent: 17.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 2.200 - 2.400\n- Minimum stability (T80, hours): 480\n- Initial efficiency (JV_default_PCE, %): 2.3\n- Soft geometry constraints: t in [0.88, 0.98], μ in [0.56, 0.66] (target t≈0.93, μ≈0.61)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42461\n_chemical_formula_sum: MAPbBr3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nBr 1.0\n\n_geometry.t_goldschmidt: 0.9271\n_geometry.mu_octahedral: 0.6071\n\n_targets.band_gap_eV: 2.3\n_targets.T80_hours: 600\n_initial.JV_default_PCE_percent: 2.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 9\n- Initial efficiency (JV_default_PCE, %): 10.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23615\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 12\n_initial.JV_default_PCE_percent: 10.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 18\n- Initial efficiency (JV_default_PCE, %): 14.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31396\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 23\n_initial.JV_default_PCE_percent: 14.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 18.9\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28307\n_chemical_formula_sum: FA0.9MA0.1PbBr0.3I2.7\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: 340.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.9\nMA 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9\nBr 0.1\n\n_geometry.t_goldschmidt: 0.9810\n_geometry.mu_octahedral: 0.5469\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 18.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 134\n- Initial efficiency (JV_default_PCE, %): 14.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9317\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 168\n_initial.JV_default_PCE_percent: 14.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 48\n- Initial efficiency (JV_default_PCE, %): 15.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1874\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | PCBM-60 | Perovskite | Spiro-MeOTAD | MoO3 | Au\n_film_thickness_nm: 120.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 60\n_initial.JV_default_PCE_percent: 15.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 26\n- Initial efficiency (JV_default_PCE, %): 17.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19651\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 33\n_initial.JV_default_PCE_percent: 17.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 9\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8506\n_chemical_formula_sum: Cs0.05FA0.81MA0.14PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 80.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.81\nMA 0.14\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9721\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 12\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 296\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21925\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | Au-np; Graphene; TFSA | Graphene-QDs | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 370\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 100\n- Initial efficiency (JV_default_PCE, %): 6.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19644\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 125\n_initial.JV_default_PCE_percent: 6.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 18.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_903\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Fe2O3-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 520.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 25.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 18.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 2.200 - 2.400\n- Minimum stability (T80, hours): 710\n- Initial efficiency (JV_default_PCE, %): 5.5\n- Soft geometry constraints: t in [0.88, 0.98], μ in [0.56, 0.66] (target t≈0.93, μ≈0.61)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2781\n_chemical_formula_sum: MAPbBr3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Th-PDI | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 50.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nBr 1.0\n\n_geometry.t_goldschmidt: 0.9271\n_geometry.mu_octahedral: 0.6071\n\n_targets.band_gap_eV: 2.3\n_targets.T80_hours: 888\n_initial.JV_default_PCE_percent: 5.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 7\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_11900\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 9\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6026\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | AV-Carbon; MAI\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.570 - 1.770\n- Minimum stability (T80, hours): 844\n- Initial efficiency (JV_default_PCE, %): 16.9\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.51, 0.61] (target t≈0.97, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_39930\n_chemical_formula_sum: Cs0.17FA0.83PbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.83\nCs 0.17\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6667\nBr 0.3333\n\n_geometry.t_goldschmidt: 0.9698\n_geometry.mu_octahedral: 0.5613\n\n_targets.band_gap_eV: 1.67\n_targets.T80_hours: 1056\n_initial.JV_default_PCE_percent: 16.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 20\n- Initial efficiency (JV_default_PCE, %): 4.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_39160\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 12.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 26\n_initial.JV_default_PCE_percent: 4.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 17.7\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.49, 0.59] (target t≈0.97, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42141\n_chemical_formula_sum: Cs0.1FA0.9PbBr0.1I2.9\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 145.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.9\nCs 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9667\nBr 0.0333\n\n_geometry.t_goldschmidt: 0.9737\n_geometry.mu_octahedral: 0.5429\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 17.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 5\n- Initial efficiency (JV_default_PCE, %): 13.0\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_39624\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.39I2.61\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | EPA | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.87\nBr 0.13\n\n_geometry.t_goldschmidt: 0.9702\n_geometry.mu_octahedral: 0.5487\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 7\n_initial.JV_default_PCE_percent: 13.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 6.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1898\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 50.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 6.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 129\n- Initial efficiency (JV_default_PCE, %): 13.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14852\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | AgAl\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 40.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 162\n_initial.JV_default_PCE_percent: 13.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 15.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32295\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | M117 | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 15.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.520 - 1.720\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 7.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_41893\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | PFN-Br | Al\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: 80.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.62\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 7.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.420 - 1.620\n- Minimum stability (T80, hours): 136\n- Initial efficiency (JV_default_PCE, %): 14.5\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3644\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.52\n_targets.T80_hours: 170\n_initial.JV_default_PCE_percent: 14.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19197\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | PCBM-60 | AZO-np | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 518\n- Initial efficiency (JV_default_PCE, %): 17.3\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14234\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | M3; PCBM-60 | Au\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 648\n_initial.JV_default_PCE_percent: 17.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 768\n- Initial efficiency (JV_default_PCE, %): 17.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8585\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 960\n_initial.JV_default_PCE_percent: 17.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): 18.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_11787\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: 18.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.480 - 1.680\n- Minimum stability (T80, hours): 67\n- Initial efficiency (JV_default_PCE, %): 19.3\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38585\n_chemical_formula_sum: Cs0.05FA0.81MA0.14PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 600.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.81\nMA 0.14\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9721\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.58\n_targets.T80_hours: 84\n_initial.JV_default_PCE_percent: 19.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 230\n- Initial efficiency (JV_default_PCE, %): 13.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1968\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | PCBM-70 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 288\n_initial.JV_default_PCE_percent: 13.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 57\n- Initial efficiency (JV_default_PCE, %): 4.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12762\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 120.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 72\n_initial.JV_default_PCE_percent: 4.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.420 - 1.620\n- Minimum stability (T80, hours): 136\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3647\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.52\n_targets.T80_hours: 170\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 8.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23642\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | ZrO2-mp | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 8.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 2240\n- Initial efficiency (JV_default_PCE, %): 13.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12956\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 2800\n_initial.JV_default_PCE_percent: 13.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 19\n- Initial efficiency (JV_default_PCE, %): 6.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19645\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 24\n_initial.JV_default_PCE_percent: 6.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 13.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13482\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 13.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA, PEA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 19.1\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40460\n_chemical_formula_sum: (PEA)2FA0.85MA0.15Pb2Br1.05I5.95\n_perovskite_dimension: 2D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 25.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: n2 | n2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nPEA 0.6667\nFA 0.2833\nMA 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 19.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): 14.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_41949\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 320.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 3\n_initial.JV_default_PCE_percent: 14.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 153\n- Initial efficiency (JV_default_PCE, %): 2.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16506\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 192\n_initial.JV_default_PCE_percent: 2.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 49\n- Initial efficiency (JV_default_PCE, %): 10.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29098\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | PFN | Perovskite | PCBM-60 | Zr(acac)4 | Al\n_film_thickness_nm: 560.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 62\n_initial.JV_default_PCE_percent: 10.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7429\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 138\n- Initial efficiency (JV_default_PCE, %): 17.7\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1955\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | NAMF-H | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 173\n_initial.JV_default_PCE_percent: 17.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 360\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_60\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | LiMgNiO-c | Perovskite | PCBM-60 | Carbon-QDs | Ag\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 450\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.460 - 1.660\n- Minimum stability (T80, hours): 12\n- Initial efficiency (JV_default_PCE, %): 16.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_20718\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | C60 | Perovskite | PEO | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.56\n_targets.T80_hours: 15\n_initial.JV_default_PCE_percent: 16.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 184\n- Initial efficiency (JV_default_PCE, %): 13.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30735\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Al\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 230\n_initial.JV_default_PCE_percent: 13.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19612\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | PCBM-60 | Perovskite | ACR-TPA | Au\n_film_thickness_nm: 440.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 134\n- Initial efficiency (JV_default_PCE, %): 3.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_35403\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TaTm | Perovskite | C60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Evaporation\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 168\n_initial.JV_default_PCE_percent: 3.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 48\n- Initial efficiency (JV_default_PCE, %): 8.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32953\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 60\n_initial.JV_default_PCE_percent: 8.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 28\n- Initial efficiency (JV_default_PCE, %): 12.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17034\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-np | Perovskite | PCBM-60 | Zr(acac)4 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 36\n_initial.JV_default_PCE_percent: 12.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 19.7\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.49, 0.59] (target t≈0.98, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42210\n_chemical_formula_sum: Cs0.05FA0.95PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.95\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9798\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 19.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 5\n- Initial efficiency (JV_default_PCE, %): 11.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_25693\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | DAHI | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 7\n_initial.JV_default_PCE_percent: 11.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 287\n- Initial efficiency (JV_default_PCE, %): 3.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14021\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PCBM-60 | Perovskite | Spiro-MeOTAD | MoO3 | Ag | MoO3\n_film_thickness_nm: 40.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 359\n_initial.JV_default_PCE_percent: 3.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.630 - 1.830\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 6.9\n- Soft geometry constraints: t in [0.85, 0.91], μ in [0.56, 0.66] (target t≈0.86, μ≈0.61)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3814\n_chemical_formula_sum: CsPbBr3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | CuPc | Carbon\n_film_thickness_nm: 600.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 45.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nBr 1.0\n\n_geometry.t_goldschmidt: 0.8620\n_geometry.mu_octahedral: 0.6071\n\n_targets.band_gap_eV: 1.73\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 6.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 456\n- Initial efficiency (JV_default_PCE, %): 16.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7225\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 50.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 570\n_initial.JV_default_PCE_percent: 16.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 20\n- Initial efficiency (JV_default_PCE, %): 16.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37223\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: 560.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 6.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 26\n_initial.JV_default_PCE_percent: 16.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 134\n- Initial efficiency (JV_default_PCE, %): 13.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2114\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 168\n_initial.JV_default_PCE_percent: 13.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 333\n- Initial efficiency (JV_default_PCE, %): 17.4\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28924\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 417\n_initial.JV_default_PCE_percent: 17.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1600\n- Initial efficiency (JV_default_PCE, %): 16.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9496\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PFN-2TNDI | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2000\n_initial.JV_default_PCE_percent: 16.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1152\n- Initial efficiency (JV_default_PCE, %): 12.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7602\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: 340.0\n_deposition_procedure: Spray\n_anneal_temperature_C: 120.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1440\n_initial.JV_default_PCE_percent: 12.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30767\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | PTAA | MoO3 | Ag\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 153\n- Initial efficiency (JV_default_PCE, %): 11.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16509\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 192\n_initial.JV_default_PCE_percent: 11.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 76\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27886\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 330.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 96\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 36\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16268\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.83\nBr 0.17\n\n_geometry.t_goldschmidt: 0.9710\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 45\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.410 - 1.610\n- Minimum stability (T80, hours): 100\n- Initial efficiency (JV_default_PCE, %): 11.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2111\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.51\n_targets.T80_hours: 125\n_initial.JV_default_PCE_percent: 11.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 13.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21836\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | C60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 13.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.480 - 1.680\n- Minimum stability (T80, hours): 1600\n- Initial efficiency (JV_default_PCE, %): 12.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29295\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PolyTPD | Perovskite | PCBM-60 | Bphen | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.58\n_targets.T80_hours: 2000\n_initial.JV_default_PCE_percent: 12.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 5.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13312\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 5.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 11.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_18490\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Al2O3-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 11.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA, PEA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 896\n- Initial efficiency (JV_default_PCE, %): 18.9\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40459\n_chemical_formula_sum: (PEA)2FA0.85MA0.15Pb2Br1.05I5.95\n_perovskite_dimension: 2D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 25.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: n2 | n2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nPEA 0.6667\nFA 0.2833\nMA 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 1120\n_initial.JV_default_PCE_percent: 18.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 17.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9497\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 17.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 192\n- Initial efficiency (JV_default_PCE, %): 18.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3228\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 240\n_initial.JV_default_PCE_percent: 18.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 90\n- Initial efficiency (JV_default_PCE, %): 12.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40479\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 113\n_initial.JV_default_PCE_percent: 12.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 38\n- Initial efficiency (JV_default_PCE, %): 12.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13484\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 48\n_initial.JV_default_PCE_percent: 12.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 53\n- Initial efficiency (JV_default_PCE, %): 14.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27792\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-K | Perovskite | PCBM-60 | ZnO | Al\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 67\n_initial.JV_default_PCE_percent: 14.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.85, 0.92], μ in [0.49, 0.59] (target t≈0.87, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38644\n_chemical_formula_sum: Cs0.88FA0.12PbI3 | Cs0.88FA0.12PbIx(PF6)x\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 0.88\nFA 0.12\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.8673\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 19.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4671\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 19.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, PEA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 221\n- Initial efficiency (JV_default_PCE, %): 20.9\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14783\n_chemical_formula_sum: FAPbI3 | (PEA)2PbI4\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -123.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nPEA 0.6667\nFA 0.3333\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 277\n_initial.JV_default_PCE_percent: 20.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40685\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: PEN | FTO | TiO2-c | PCBM-60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 586.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 11\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 288\n- Initial efficiency (JV_default_PCE, %): 14.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8932\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | PCBM-60 | bis-C60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 360\n_initial.JV_default_PCE_percent: 14.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.420 - 1.620\n- Minimum stability (T80, hours): 1200\n- Initial efficiency (JV_default_PCE, %): 20.7\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.49, 0.59] (target t≈0.98, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2897\n_chemical_formula_sum: FA0.9MA0.1PbBr0.1I2.9\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | PTQ10 | PTAA | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 75.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.9\nMA 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9667\nBr 0.0333\n\n_geometry.t_goldschmidt: 0.9797\n_geometry.mu_octahedral: 0.5429\n\n_targets.band_gap_eV: 1.52\n_targets.T80_hours: 1500\n_initial.JV_default_PCE_percent: 20.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 15.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31338\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 121\n_initial.JV_default_PCE_percent: 15.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 480\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10243\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 600\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 788\n- Initial efficiency (JV_default_PCE, %): 0.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37951\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 985\n_initial.JV_default_PCE_percent: 0.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb, Sn\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.230 - 1.430\n- Minimum stability (T80, hours): 360\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.88, 0.98], μ in [0.49, 0.59] (target t≈0.93, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34606\n_chemical_formula_sum: FA0.25MA0.75Pb0.75Sn0.25I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Blade-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.75\nFA 0.25\nloop_\n_site B_ion occupancy\nPb 0.75\nSn 0.25\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9310\n_geometry.mu_octahedral: 0.5398\n\n_targets.band_gap_eV: 1.33\n_targets.T80_hours: 450\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 19.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32971\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 19.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 181\n- Initial efficiency (JV_default_PCE, %): 15.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29097\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | pBDT-BODIPY | PFN | Perovskite | PCBM-60 | Zr(acac)4 | Al\n_film_thickness_nm: 560.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 227\n_initial.JV_default_PCE_percent: 15.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32965\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 72\n- Initial efficiency (JV_default_PCE, %): 16.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4828\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 90\n_initial.JV_default_PCE_percent: 16.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5759\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 14.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6680\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 14.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 19\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16011\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 24\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.470 - 1.670\n- Minimum stability (T80, hours): 48\n- Initial efficiency (JV_default_PCE, %): 10.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31589\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | PEIE | Ag | MoO3\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.57\n_targets.T80_hours: 61\n_initial.JV_default_PCE_percent: 10.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA, PEA\n- Allowed B-site ions: Pb, Sn\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.160 - 1.360\n- Minimum stability (T80, hours): 16\n- Initial efficiency (JV_default_PCE, %): 15.5\n- Soft geometry constraints: t in [0.91, 1.01], μ in [0.49, 0.59] (target t≈0.96, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_104\n_chemical_formula_sum: FA0.6MA0.4Pb0.4Sn0.6I3 | (PEA)2Pb0.4Sn0.6I4\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nPEA 0.6667\nFA 0.2\nMA 0.1333\nloop_\n_site B_ion occupancy\nSn 0.6\nPb 0.4\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9583\n_geometry.mu_octahedral: 0.5382\n\n_targets.band_gap_eV: 1.26\n_targets.T80_hours: 20\n_initial.JV_default_PCE_percent: 15.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 56\n- Initial efficiency (JV_default_PCE, %): 16.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9612\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 70\n_initial.JV_default_PCE_percent: 16.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 256\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34366\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | F-60; bis-C60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 50.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 320\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 14.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19609\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | PCBM-60 | Perovskite | ACR-TPA | Au\n_film_thickness_nm: 440.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 14.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 192\n- Initial efficiency (JV_default_PCE, %): 19.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40485\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-np | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 240\n_initial.JV_default_PCE_percent: 19.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 200\n- Initial efficiency (JV_default_PCE, %): 17.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26132\n_chemical_formula_sum: (CIEA)0.05MA0.95PbI3\n_perovskite_dimension: 2D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 250\n_initial.JV_default_PCE_percent: 17.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 240\n- Initial efficiency (JV_default_PCE, %): 17.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21884\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 300\n_initial.JV_default_PCE_percent: 17.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4800\n- Initial efficiency (JV_default_PCE, %): 17.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_670\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Al2O3-mp | NiO-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 130.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 6000\n_initial.JV_default_PCE_percent: 17.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 640\n- Initial efficiency (JV_default_PCE, %): 11.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8909\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | PEDOT:PSS | Au\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 800\n_initial.JV_default_PCE_percent: 11.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 288\n- Initial efficiency (JV_default_PCE, %): 16.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6930\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Bphen | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 360\n_initial.JV_default_PCE_percent: 16.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14910\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.5I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9709\n_geometry.mu_octahedral: 0.5509\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 88\n- Initial efficiency (JV_default_PCE, %): 17.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19786\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PolyTPD | Perovskite | PCBM-60 | BCP | Al\n_film_thickness_nm: 650.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 110\n_initial.JV_default_PCE_percent: 17.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 20.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40981\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 20.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 7\n- Initial efficiency (JV_default_PCE, %): 12.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_25695\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | DAHI | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 9\n_initial.JV_default_PCE_percent: 12.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 419\n- Initial efficiency (JV_default_PCE, %): 12.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40874\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 120.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 524\n_initial.JV_default_PCE_percent: 12.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 422\n- Initial efficiency (JV_default_PCE, %): 6.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2066\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -193.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 528\n_initial.JV_default_PCE_percent: 6.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 72\n- Initial efficiency (JV_default_PCE, %): 6.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3826\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 2.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 90\n_initial.JV_default_PCE_percent: 6.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 120\n- Initial efficiency (JV_default_PCE, %): 18.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7324\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PTEG-1 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 150\n_initial.JV_default_PCE_percent: 18.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.430 - 1.630\n- Minimum stability (T80, hours): 5\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.49, 0.59] (target t≈0.98, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14866\n_chemical_formula_sum: FA0.85MA0.15PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9753\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.53\n_targets.T80_hours: 7\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 12.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40476\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 12.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 13\n- Initial efficiency (JV_default_PCE, %): 19.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3855\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: 280.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -178.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 17\n_initial.JV_default_PCE_percent: 19.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 345\n- Initial efficiency (JV_default_PCE, %): 11.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19909\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -168.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 432\n_initial.JV_default_PCE_percent: 11.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): 13.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16888\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: 13.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23435\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Al\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 560\n- Initial efficiency (JV_default_PCE, %): 18.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34016\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 700\n_initial.JV_default_PCE_percent: 18.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 452\n- Initial efficiency (JV_default_PCE, %): 11.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29207\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Carbon\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 565\n_initial.JV_default_PCE_percent: 11.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 14\n- Initial efficiency (JV_default_PCE, %): 8.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29218\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -143.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 18\n_initial.JV_default_PCE_percent: 8.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 18.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_314\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | c-HATNA | bis-C60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 18.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: BA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.480 - 1.680\n- Minimum stability (T80, hours): 16\n- Initial efficiency (JV_default_PCE, %): 14.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40511\n_chemical_formula_sum: BA2MA4Pb5I16\n_perovskite_dimension: 2D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Cr | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: air\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.6667\nBA 0.3333\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.58\n_targets.T80_hours: 20\n_initial.JV_default_PCE_percent: 14.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 12\n- Initial efficiency (JV_default_PCE, %): 16.0\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.49, 0.59] (target t≈0.97, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32647\n_chemical_formula_sum: Cs0.1FA0.9PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.9\nCs 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9731\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 15\n_initial.JV_default_PCE_percent: 16.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5590\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 3\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 278\n- Initial efficiency (JV_default_PCE, %): 8.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32794\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PCBM-60 | Perovskite | P3HT | Au\n_film_thickness_nm: 430.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 20.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 348\n_initial.JV_default_PCE_percent: 8.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.410 - 1.610\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 19.7\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31223\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 550.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.51\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 19.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 240\n- Initial efficiency (JV_default_PCE, %): 10.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9592\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | ZnO-np | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 300\n_initial.JV_default_PCE_percent: 10.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3330\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | C60 | C60-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 15.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21770\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-70 | ZrO2 | Ag\n_film_thickness_nm: 220.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 15.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 30\n- Initial efficiency (JV_default_PCE, %): 14.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42067\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 360.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 37\n_initial.JV_default_PCE_percent: 14.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 76\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3852\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | C60 | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 180.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 96\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 10.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9588\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | ZnO-np | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: 10.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 367\n- Initial efficiency (JV_default_PCE, %): 19.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23561\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NPB | Perovskite | PCBM-60 | PDI-Br | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 459\n_initial.JV_default_PCE_percent: 19.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 536\n- Initial efficiency (JV_default_PCE, %): 10.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3538\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Al\n_film_thickness_nm: 490.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 670\n_initial.JV_default_PCE_percent: 10.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 13.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1803\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 13.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 560\n- Initial efficiency (JV_default_PCE, %): 17.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34014\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 700\n_initial.JV_default_PCE_percent: 17.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 176\n- Initial efficiency (JV_default_PCE, %): 14.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1980\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -213.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 220\n_initial.JV_default_PCE_percent: 14.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 13.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21540\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 630.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 13.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5591\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.620 - 1.820\n- Minimum stability (T80, hours): 24\n- Initial efficiency (JV_default_PCE, %): 11.8\n- Soft geometry constraints: t in [0.87, 0.97], μ in [0.52, 0.62] (target t≈0.92, μ≈0.57)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24086\n_chemical_formula_sum: MAPbBr0.9I\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Al\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.5263\nBr 0.4737\n\n_geometry.t_goldschmidt: 0.9186\n_geometry.mu_octahedral: 0.5704\n\n_targets.band_gap_eV: 1.72\n_targets.T80_hours: 30\n_initial.JV_default_PCE_percent: 11.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 136\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.85, 0.92], μ in [0.49, 0.59] (target t≈0.87, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38643\n_chemical_formula_sum: Cs0.88FA0.12PbI3 | Cs0.88FA0.12PbIx(PF6)x\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 0.88\nFA 0.12\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.8673\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 170\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 28\n- Initial efficiency (JV_default_PCE, %): 5.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32461\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | P3HT | P3HT; PMMA | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 36\n_initial.JV_default_PCE_percent: 5.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 9.9\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_39628\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.39I2.61\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | BBA | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.87\nBr 0.13\n\n_geometry.t_goldschmidt: 0.9702\n_geometry.mu_octahedral: 0.5487\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 9.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 11.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6627\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 11.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31520\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 2080\n- Initial efficiency (JV_default_PCE, %): 13.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12957\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 2600\n_initial.JV_default_PCE_percent: 13.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 17.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34634\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 17.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 14.6\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17087\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 160.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 14.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Ba, Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.765 - 1.965\n- Minimum stability (T80, hours): 360\n- Initial efficiency (JV_default_PCE, %): 14.0\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9311\n_chemical_formula_sum: CsBa0.2Pb0.8BrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 25.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 0.8\nBa 0.2\nloop_\n_site X_ion occupancy\nI 0.6667\nBr 0.3333\n\n_geometry.t_goldschmidt: 0.8545\n_geometry.mu_octahedral: 0.5613\n\n_targets.band_gap_eV: 1.865\n_targets.T80_hours: 450\n_initial.JV_default_PCE_percent: 14.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 15.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7466\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | PCBM-60 | Rhodamine 101 | Au | Al\n_film_thickness_nm: 430.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 15.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 3\n- Initial efficiency (JV_default_PCE, %): 11.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32185\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 4\n_initial.JV_default_PCE_percent: 11.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 17.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2339\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | PCBB-2CN-2C8 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 290.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -138.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 17.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 16.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40518\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | PCBM-60 | AgAl\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 16.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 13.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23207\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | C60 | BCP | Cu\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 13.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 200\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1749\n_chemical_formula_sum: Cs0.1FA0.76MA0.14PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nFA 0.76\nMA 0.14\nCs 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.83\nBr 0.17\n\n_geometry.t_goldschmidt: 0.9657\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 250\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): 13.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_22284\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 13.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.470 - 1.670\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 6.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_25945\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.57\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 6.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 296\n- Initial efficiency (JV_default_PCE, %): 17.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37229\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: 560.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 6.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 370\n_initial.JV_default_PCE_percent: 17.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 20.5\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_964\n_chemical_formula_sum: Cs0.05FA0.78MA0.13PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TFB | Al2O3-np | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.8125\nMA 0.1354\nCs 0.0521\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9722\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 20.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.489 - 1.689\n- Minimum stability (T80, hours): 200\n- Initial efficiency (JV_default_PCE, %): 20.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21814\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-np | Perovskite | C60; PCBM-60 | Zr(acac)4 | Cu\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.589\n_targets.T80_hours: 250\n_initial.JV_default_PCE_percent: 20.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 144\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_15921\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | C60 | Perovskite | FBA3 | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 180\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 480\n- Initial efficiency (JV_default_PCE, %): 18.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40373\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-Na | Perovskite | TPE-DPP16 | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Evaporation\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 600\n_initial.JV_default_PCE_percent: 18.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 38\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6015\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 48\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 244\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31115\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | NaYF4:Yb:Er-np | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 305\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 537\n- Initial efficiency (JV_default_PCE, %): 18.8\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4118\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 672\n_initial.JV_default_PCE_percent: 18.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 460\n- Initial efficiency (JV_default_PCE, %): 12.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34221\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | PDINO | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 576\n_initial.JV_default_PCE_percent: 12.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.410 - 1.610\n- Minimum stability (T80, hours): 120\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.85, 0.92], μ in [0.49, 0.59] (target t≈0.87, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38639\n_chemical_formula_sum: Cs0.88FA0.12PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 0.88\nFA 0.12\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.8673\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.51\n_targets.T80_hours: 150\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 5\n- Initial efficiency (JV_default_PCE, %): 17.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14042\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 6\n_initial.JV_default_PCE_percent: 17.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.550 - 1.750\n- Minimum stability (T80, hours): 19\n- Initial efficiency (JV_default_PCE, %): 9.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26520\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-70 | Al\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.65\n_targets.T80_hours: 24\n_initial.JV_default_PCE_percent: 9.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 116\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37135\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | SAF-5 | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 145\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 37\n- Initial efficiency (JV_default_PCE, %): 15.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14673\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Al2O3-np | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 47\n_initial.JV_default_PCE_percent: 15.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 441\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19387\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | PCBM-60 | Perovskite | XPP | MoO3 | Ag\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 552\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 19.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3220\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 19.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 228\n- Initial efficiency (JV_default_PCE, %): 19.3\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32918\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9706\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 285\n_initial.JV_default_PCE_percent: 19.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 16.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32998\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PTCA | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 340.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 16.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 153\n- Initial efficiency (JV_default_PCE, %): 11.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16504\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 192\n_initial.JV_default_PCE_percent: 11.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 83\n- Initial efficiency (JV_default_PCE, %): 16.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8700\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 104\n_initial.JV_default_PCE_percent: 16.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 19.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4683\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 19.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 2304\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13282\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | poly(1,4-phenylenevinylene) | Perovskite | PCBM-60 | LiF | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 120.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 2880\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 183\n- Initial efficiency (JV_default_PCE, %): 13.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31448\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-K | Perovskite | PCBM-60 | SnO2-c | Al\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 229\n_initial.JV_default_PCE_percent: 13.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.480 - 1.680\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6123\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PET | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 385.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.58\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 14.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13425\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 130.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 14.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.480 - 1.680\n- Minimum stability (T80, hours): 537\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_18873\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 130.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.58\n_targets.T80_hours: 672\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 5.9\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19576\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | MoO3 | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 5.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 134\n- Initial efficiency (JV_default_PCE, %): 12.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4344\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | BDT-C1 | Ag\n_film_thickness_nm: 200.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 168\n_initial.JV_default_PCE_percent: 12.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 60\n- Initial efficiency (JV_default_PCE, %): 20.5\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7811\n_chemical_formula_sum: Cs0.05FA0.76MA0.19PbBr0.6I2.4\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | 3-(1-pyridinio)-1-propanesulfonate | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.76\nMA 0.19\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.8\nBr 0.2\n\n_geometry.t_goldschmidt: 0.9693\n_geometry.mu_octahedral: 0.5530\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 75\n_initial.JV_default_PCE_percent: 20.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 67\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13368\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | SnO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 84\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 12\n- Initial efficiency (JV_default_PCE, %): 11.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37953\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 16\n_initial.JV_default_PCE_percent: 11.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: EA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 88\n- Initial efficiency (JV_default_PCE, %): 11.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29103\n_chemical_formula_sum: EA2MA5Pb6I19\n_perovskite_dimension: 2D\n_stack_sequence: SLG | ITO | C60 | Perovskite | Carbon\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.7143\nEA 0.2857\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 110\n_initial.JV_default_PCE_percent: 11.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 480\n- Initial efficiency (JV_default_PCE, %): 6.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12673\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ZnO | ITO | Ag-nw | ITO | ZnO-c | Al2O3-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 600\n_initial.JV_default_PCE_percent: 6.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 5.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1902\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 50.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 5.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 84\n- Initial efficiency (JV_default_PCE, %): 13.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31339\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 106\n_initial.JV_default_PCE_percent: 13.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4400\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3732\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5500\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 672\n- Initial efficiency (JV_default_PCE, %): 15.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_170\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 85.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 840\n_initial.JV_default_PCE_percent: 15.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23408\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-N | Perovskite | PCBM-60 | C60 | BCP | Cu\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 14.3\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32241\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 14.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 632\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24268\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 790\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 24\n- Initial efficiency (JV_default_PCE, %): 6.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12830\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 30\n_initial.JV_default_PCE_percent: 6.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 57\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5977\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 72\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 57\n- Initial efficiency (JV_default_PCE, %): 15.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9808\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 72\n_initial.JV_default_PCE_percent: 15.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30770\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | PTAA | MoO3 | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 230\n- Initial efficiency (JV_default_PCE, %): 16.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19111\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Dompamin-SAM | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 288\n_initial.JV_default_PCE_percent: 16.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): 18.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23940\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: 18.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.480 - 1.680\n- Minimum stability (T80, hours): 288\n- Initial efficiency (JV_default_PCE, %): 17.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_725\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.58\n_targets.T80_hours: 360\n_initial.JV_default_PCE_percent: 17.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 127\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31366\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 159\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 600\n- Initial efficiency (JV_default_PCE, %): 15.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19975\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PEN | ITO | TiO2-c | PCBM-60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 50.0\n_anneal_time_min: 240.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 750\n_initial.JV_default_PCE_percent: 15.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 626\n- Initial efficiency (JV_default_PCE, %): 9.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13853\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | ZrO2-mp | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Drop-Infiltration\n_anneal_temperature_C: 60.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 783\n_initial.JV_default_PCE_percent: 9.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 22\n- Initial efficiency (JV_default_PCE, %): 12.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7688\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Cr | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 28\n_initial.JV_default_PCE_percent: 12.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.600 - 1.800\n- Minimum stability (T80, hours): 192\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.87, 0.97], μ in [0.51, 0.61] (target t≈0.92, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27885\n_chemical_formula_sum: MAPbBr0.9I2.1\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 380.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.7\nBr 0.3\n\n_geometry.t_goldschmidt: 0.9160\n_geometry.mu_octahedral: 0.5592\n\n_targets.band_gap_eV: 1.7\n_targets.T80_hours: 240\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 128\n- Initial efficiency (JV_default_PCE, %): 14.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_351\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | TPE-W1 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 160\n_initial.JV_default_PCE_percent: 14.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 153\n- Initial efficiency (JV_default_PCE, %): 14.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16505\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 192\n_initial.JV_default_PCE_percent: 14.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31368\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 508\n- Initial efficiency (JV_default_PCE, %): 18.8\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28922\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 636\n_initial.JV_default_PCE_percent: 18.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 336\n- Initial efficiency (JV_default_PCE, %): 13.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12564\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 420\n_initial.JV_default_PCE_percent: 13.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.496 - 1.696\n- Minimum stability (T80, hours): 88\n- Initial efficiency (JV_default_PCE, %): 8.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31059\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-np | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 140.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.596\n_targets.T80_hours: 111\n_initial.JV_default_PCE_percent: 8.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 336\n- Initial efficiency (JV_default_PCE, %): 15.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_15781\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 420\n_initial.JV_default_PCE_percent: 15.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 6\n- Initial efficiency (JV_default_PCE, %): 13.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32629\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 8\n_initial.JV_default_PCE_percent: 13.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.507 - 1.707\n- Minimum stability (T80, hours): 422\n- Initial efficiency (JV_default_PCE, %): 15.4\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8922\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.83\nBr 0.17\n\n_geometry.t_goldschmidt: 0.9710\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.607\n_targets.T80_hours: 528\n_initial.JV_default_PCE_percent: 15.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30769\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEI | ICBA | Perovskite | PTAA | MoO3 | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 200\n- Initial efficiency (JV_default_PCE, %): 17.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28274\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -123.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 250\n_initial.JV_default_PCE_percent: 17.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.630 - 1.830\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): 7.4\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.49, 0.59] (target t≈0.85, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3772\n_chemical_formula_sum: CsPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.8510\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.73\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 7.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.460 - 1.660\n- Minimum stability (T80, hours): 120\n- Initial efficiency (JV_default_PCE, %): 10.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_20876\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.56\n_targets.T80_hours: 150\n_initial.JV_default_PCE_percent: 10.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 480\n- Initial efficiency (JV_default_PCE, %): 9.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1630\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Poly[4,8-bis(2-(4-(2-ethylhexyloxy)phenyl)-5-thienyl)benzo[1,2-b:4,5b’]dithiophene-alt-1,3-bis(4-octylthien-2-yl)-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 600\n_initial.JV_default_PCE_percent: 9.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.550 - 1.750\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 9.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26522\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-70 | Fe2O3 | Al\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.65\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 9.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 864\n- Initial efficiency (JV_default_PCE, %): 16.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13121\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 3.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 1080\n_initial.JV_default_PCE_percent: 16.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 60\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37877\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PEN | ITO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 75\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30766\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEI | PCBM-60 | Perovskite | PTAA | MoO3 | Ag\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 284\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14881\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | C60 | BCP | Cu\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 356\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 55\n- Initial efficiency (JV_default_PCE, %): 14.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31237\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 69\n_initial.JV_default_PCE_percent: 14.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 124\n- Initial efficiency (JV_default_PCE, %): 14.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13915\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: Textile | PEN | ITO | Au | Spiro-MeOTAD | Perovskite | PCBM-60 | SnO2-c | ITO | PEN\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 155\n_initial.JV_default_PCE_percent: 14.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 6\n- Initial efficiency (JV_default_PCE, %): 17.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37054\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 25.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 8\n_initial.JV_default_PCE_percent: 17.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 8.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32995\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 8.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 24\n- Initial efficiency (JV_default_PCE, %): 13.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1806\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 30\n_initial.JV_default_PCE_percent: 13.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 200\n- Initial efficiency (JV_default_PCE, %): 15.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7618\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 250\n_initial.JV_default_PCE_percent: 15.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 216\n- Initial efficiency (JV_default_PCE, %): 12.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29113\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | P(BDTT-tPPD) | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 270\n_initial.JV_default_PCE_percent: 12.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): 19.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13404\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ca | Al\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 3\n_initial.JV_default_PCE_percent: 19.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1718\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 6\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 7.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1790\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 7.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 6\n- Initial efficiency (JV_default_PCE, %): 18.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8238\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | C60 | Perovskite | Crosslinked TCTA-BVP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 8\n_initial.JV_default_PCE_percent: 18.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.480 - 1.680\n- Minimum stability (T80, hours): 26\n- Initial efficiency (JV_default_PCE, %): 13.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29139\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | CuS | Au\n_film_thickness_nm: 360.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.58\n_targets.T80_hours: 33\n_initial.JV_default_PCE_percent: 13.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 12.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28968\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 101\n_initial.JV_default_PCE_percent: 12.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 11.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32462\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | P3HT | P3HT; PMMA | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: 11.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 17.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9596\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-nanosheets | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 115.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 17.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 230\n- Initial efficiency (JV_default_PCE, %): 16.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_443\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | X1 | Perovskite | PCBM-60 | C3-CBL | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 288\n_initial.JV_default_PCE_percent: 16.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 0D\n- Band gap window (eV): 1.670 - 1.870\n- Minimum stability (T80, hours): 49\n- Initial efficiency (JV_default_PCE, %): 13.1\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.49, 0.59] (target t≈0.85, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14719\n_chemical_formula_sum: CsPbI3\n_perovskite_dimension: 0D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PTB7 | MoO3 | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.8510\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.77\n_targets.T80_hours: 62\n_initial.JV_default_PCE_percent: 13.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): 15.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9105\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 370.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 15.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA, PEI\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 68\n- Initial efficiency (JV_default_PCE, %): 18.5\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16269\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.51I2.49 | (PEI)2PbI4\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nPEI 0.6667\nFA 0.2633\nMA 0.0533\nCs 0.0167\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9271\nBr 0.0729\n\n_geometry.t_goldschmidt: 0.9692\n_geometry.mu_octahedral: 0.5452\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 85\n_initial.JV_default_PCE_percent: 18.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 44\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14849\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.50I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | CuSCN | Au\n_film_thickness_nm: 330.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9709\n_geometry.mu_octahedral: 0.5509\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 55\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 16\n- Initial efficiency (JV_default_PCE, %): 3.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12829\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 20\n_initial.JV_default_PCE_percent: 3.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 178\n- Initial efficiency (JV_default_PCE, %): 5.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29209\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Carbon\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 223\n_initial.JV_default_PCE_percent: 5.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 14.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40446\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 14.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 11.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32166\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Fe2O3 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 11.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 16.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32642\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 16.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 13.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32169\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Fe2O3 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 13.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 1424\n- Initial efficiency (JV_default_PCE, %): 14.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7624\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 380.0\n_deposition_procedure: Blade-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 1780\n_initial.JV_default_PCE_percent: 14.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14909\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.5I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9709\n_geometry.mu_octahedral: 0.5509\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 304\n- Initial efficiency (JV_default_PCE, %): 17.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_11181\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 380\n_initial.JV_default_PCE_percent: 17.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 568\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31272\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 711\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 14.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2341\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 290.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -138.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 14.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 128\n- Initial efficiency (JV_default_PCE, %): 13.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_18585\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 160\n_initial.JV_default_PCE_percent: 13.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 112\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32967\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 140\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.520 - 1.720\n- Minimum stability (T80, hours): 240\n- Initial efficiency (JV_default_PCE, %): 13.4\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28202\n_chemical_formula_sum: FA0.83MA0.17PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | A101 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.83\nMA 0.17\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.83\nBr 0.17\n\n_geometry.t_goldschmidt: 0.9771\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.62\n_targets.T80_hours: 300\n_initial.JV_default_PCE_percent: 13.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 192\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13475\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 240\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 3.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_41055\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 3.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 240\n- Initial efficiency (JV_default_PCE, %): 14.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26661\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 300\n_initial.JV_default_PCE_percent: 14.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.520 - 1.720\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 19.6\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23788\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.83\nBr 0.17\n\n_geometry.t_goldschmidt: 0.9710\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.62\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 19.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 16.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19611\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | PCBM-60 | Perovskite | ACR-TPA | Au\n_film_thickness_nm: 440.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 16.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 15.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19976\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PEN | ITO | TiO2-c | PCBM-60 | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 50.0\n_anneal_time_min: 240.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 15.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 52\n- Initial efficiency (JV_default_PCE, %): 9.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37920\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 65\n_initial.JV_default_PCE_percent: 9.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 86\n- Initial efficiency (JV_default_PCE, %): 16.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13844\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | F6-TCNNQ; TaTm | TaTm | Perovskite | C60 | C60; Phlm | Ag\n_film_thickness_nm: 500.0\n_deposition_procedure: Evaporation\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 108\n_initial.JV_default_PCE_percent: 16.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.420 - 1.620\n- Minimum stability (T80, hours): 640\n- Initial efficiency (JV_default_PCE, %): 12.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23594\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: Cu | CuI | Perovskite | ZnO-np | Ag-nw\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 75.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.52\n_targets.T80_hours: 800\n_initial.JV_default_PCE_percent: 12.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 16\n- Initial efficiency (JV_default_PCE, %): 17.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2513\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | C60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 20\n_initial.JV_default_PCE_percent: 17.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 28\n- Initial efficiency (JV_default_PCE, %): 8.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13088\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 36\n_initial.JV_default_PCE_percent: 8.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.750 - 1.950\n- Minimum stability (T80, hours): 38\n- Initial efficiency (JV_default_PCE, %): 12.5\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3760\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | IEICO; PBDTTT-E-T | MoO3 | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 160.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6667\nBr 0.3333\n\n_geometry.t_goldschmidt: 0.8545\n_geometry.mu_octahedral: 0.5613\n\n_targets.band_gap_eV: 1.85\n_targets.T80_hours: 48\n_initial.JV_default_PCE_percent: 12.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 12\n- Initial efficiency (JV_default_PCE, %): 12.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32267\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-np | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 16\n_initial.JV_default_PCE_percent: 12.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.840 - 2.040\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28396\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PTAA | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 300.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6667\nBr 0.3333\n\n_geometry.t_goldschmidt: 0.8545\n_geometry.mu_octahedral: 0.5613\n\n_targets.band_gap_eV: 1.94\n_targets.T80_hours: 6\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 418\n- Initial efficiency (JV_default_PCE, %): 16.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29165\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 320.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 523\n_initial.JV_default_PCE_percent: 16.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 18.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_35662\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | In2S3 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 18.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.410 - 1.610\n- Minimum stability (T80, hours): 211\n- Initial efficiency (JV_default_PCE, %): 16.7\n- Soft geometry constraints: t in [0.85, 0.92], μ in [0.49, 0.59] (target t≈0.87, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38638\n_chemical_formula_sum: Cs0.88FA0.12PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 0.88\nFA 0.12\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.8673\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.51\n_targets.T80_hours: 264\n_initial.JV_default_PCE_percent: 16.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 309\n- Initial efficiency (JV_default_PCE, %): 10.3\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29146\n_chemical_formula_sum: Cs0.08FA0.78MA0.14PbBr0.42I2.58\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | CuS | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.78\nMA 0.14\nCs 0.08\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.86\nBr 0.14\n\n_geometry.t_goldschmidt: 0.9678\n_geometry.mu_octahedral: 0.5493\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 387\n_initial.JV_default_PCE_percent: 10.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26546\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | ZnO-np | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 345\n- Initial efficiency (JV_default_PCE, %): 19.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23668\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 432\n_initial.JV_default_PCE_percent: 19.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 352\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9589\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Oxo-Graphene | Perovskite | PCBM-60 | ZnO-np | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 440\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 14.8\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32644\n_chemical_formula_sum: Cs0.05FA0.81MA0.14PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.81\nMA 0.14\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9721\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 14.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 537\n- Initial efficiency (JV_default_PCE, %): 18.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7765\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -123.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 672\n_initial.JV_default_PCE_percent: 18.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): 10.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_535\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -193.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 10.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 76\n- Initial efficiency (JV_default_PCE, %): 8.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_553\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | 4,4'-((2-Hexyl-2H-benzo[d][1,2,3]triazole-4,7-diyl)bis(thiophene5,2-diyl))bis(N,N-bis(4-methoxyphenyl)aniline) | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 96\n_initial.JV_default_PCE_percent: 8.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 21\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30858\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 27\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 105\n- Initial efficiency (JV_default_PCE, %): 18.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31966\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 131\n_initial.JV_default_PCE_percent: 18.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 54\n- Initial efficiency (JV_default_PCE, %): 15.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24146\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Nb2O5 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 68\n_initial.JV_default_PCE_percent: 15.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 120\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12416\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Graphene | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 150\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 806\n- Initial efficiency (JV_default_PCE, %): 6.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28126\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | ZrO2-mp | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Drop-Infiltration\n_anneal_temperature_C: 50.0\n_anneal_time_min: 360.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1008\n_initial.JV_default_PCE_percent: 6.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4320\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30680\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 600.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nMA 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9782\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5400\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb, Sn\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.190 - 1.390\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 9.0\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2195\n_chemical_formula_sum: Cs0.1FA0.75MA0.15Pb0.25Sn0.75Br0.5I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.75\nMA 0.15\nCs 0.1\nloop_\n_site B_ion occupancy\nSn 0.75\nPb 0.25\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9670\n_geometry.mu_octahedral: 0.5475\n\n_targets.band_gap_eV: 1.29\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 9.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.800 - 2.000\n- Minimum stability (T80, hours): 5\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28391\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PTAA | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 300.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6667\nBr 0.3333\n\n_geometry.t_goldschmidt: 0.8545\n_geometry.mu_octahedral: 0.5613\n\n_targets.band_gap_eV: 1.9\n_targets.T80_hours: 7\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 3\n- Initial efficiency (JV_default_PCE, %): 5.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32250\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 4\n_initial.JV_default_PCE_percent: 5.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 36\n- Initial efficiency (JV_default_PCE, %): 4.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_36935\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-np | Perovskite | DORDTS–TFBT | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 120.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 46\n_initial.JV_default_PCE_percent: 4.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 11\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31276\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 14\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 16.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13796\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 16.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1750\n_chemical_formula_sum: Cs0.1FA0.76MA0.14PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nFA 0.76\nMA 0.14\nCs 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.83\nBr 0.17\n\n_geometry.t_goldschmidt: 0.9657\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.470 - 1.670\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 14.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29100\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | C60 | Perovskite | Carbon\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.57\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 14.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 16\n- Initial efficiency (JV_default_PCE, %): 9.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37201\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | CIGGSe-np | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 20\n_initial.JV_default_PCE_percent: 9.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 76\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37878\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 95\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 134\n- Initial efficiency (JV_default_PCE, %): 13.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32268\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-np | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 168\n_initial.JV_default_PCE_percent: 13.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Bi\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 2.100 - 2.300\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 0.4\n- Soft geometry constraints: t in [0.90, 1.05] and μ in [0.44, 0.90]\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7246\n_chemical_formula_sum: MA3Bi2I9\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 604.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -153.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nBi 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: UNKNOWN\n_geometry.mu_octahedral: UNKNOWN\n\n_targets.band_gap_eV: 2.2\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 0.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): 16.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26134\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | PTAA | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: 16.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 48\n- Initial efficiency (JV_default_PCE, %): 15.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1805\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | N719 dye | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 60\n_initial.JV_default_PCE_percent: 15.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 17.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9691\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-N | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 17.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 16.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32649\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 16.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 128\n- Initial efficiency (JV_default_PCE, %): 17.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21926\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | Au-np; Graphene; TFSA | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 160\n_initial.JV_default_PCE_percent: 17.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 144\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42133\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 0.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: air\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 180\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 268\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32402\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 336\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8505\n_chemical_formula_sum: Cs0.05FA0.81MA0.14PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 80.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.81\nMA 0.14\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9721\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 288\n- Initial efficiency (JV_default_PCE, %): 16.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_11630\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | FA-PDI2 | TiO2-c | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 360\n_initial.JV_default_PCE_percent: 16.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 652\n- Initial efficiency (JV_default_PCE, %): 18.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8703\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 816\n_initial.JV_default_PCE_percent: 18.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.600 - 1.800\n- Minimum stability (T80, hours): 6\n- Initial efficiency (JV_default_PCE, %): 16.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23673\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Graphene-np; TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.7\n_targets.T80_hours: 8\n_initial.JV_default_PCE_percent: 16.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5925\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | JY7 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 12.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7313\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 12.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 14.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32292\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 14.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb, Sn\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.260 - 1.460\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 13.5\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2193\n_chemical_formula_sum: Cs0.1FA0.75MA0.15Pb0.75Sn0.25Br0.5I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.75\nMA 0.15\nCs 0.1\nloop_\n_site B_ion occupancy\nPb 0.75\nSn 0.25\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9656\n_geometry.mu_octahedral: 0.5498\n\n_targets.band_gap_eV: 1.36\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 13.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 13\n- Initial efficiency (JV_default_PCE, %): 12.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4635\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 16\n_initial.JV_default_PCE_percent: 12.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 272\n- Initial efficiency (JV_default_PCE, %): 16.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13996\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 340\n_initial.JV_default_PCE_percent: 16.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.200 - 1.400\n- Minimum stability (T80, hours): 81\n- Initial efficiency (JV_default_PCE, %): 12.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42086\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | PEI | Ag\n_film_thickness_nm: 50.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.3\n_targets.T80_hours: 101\n_initial.JV_default_PCE_percent: 12.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 768\n- Initial efficiency (JV_default_PCE, %): 10.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31444\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 960\n_initial.JV_default_PCE_percent: 10.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 11.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6208\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | PEDOT:PSS | Graphene\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 11.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23375\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | Cytop | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 102\n- Initial efficiency (JV_default_PCE, %): 16.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29050\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | bis-C60 | Ag\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 128\n_initial.JV_default_PCE_percent: 16.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30764\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEI | ICBA | Perovskite | PTAA | MoO3 | Ag\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 13.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32293\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | M115 | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 13.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 16.1\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.49, 0.59] (target t≈0.97, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32646\n_chemical_formula_sum: Cs0.1FA0.9PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.9\nCs 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9731\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 16.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 90\n- Initial efficiency (JV_default_PCE, %): 11.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40480\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 113\n_initial.JV_default_PCE_percent: 11.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 18\n- Initial efficiency (JV_default_PCE, %): 16.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9686\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 23\n_initial.JV_default_PCE_percent: 16.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 18.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24017\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 18.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 220\n- Initial efficiency (JV_default_PCE, %): 12.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34368\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | F-C60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 50.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 275\n_initial.JV_default_PCE_percent: 12.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.430 - 1.630\n- Minimum stability (T80, hours): 115\n- Initial efficiency (JV_default_PCE, %): 5.0\n- Soft geometry constraints: t in [0.90, 1.00], μ in [0.49, 0.59] (target t≈0.95, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14492\n_chemical_formula_sum: Cs0.08FA0.55MA0.37PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 130.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.55\nMA 0.37\nCs 0.08\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9480\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.53\n_targets.T80_hours: 144\n_initial.JV_default_PCE_percent: 5.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 720\n- Initial efficiency (JV_default_PCE, %): 19.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_828\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | YKP03 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 900\n_initial.JV_default_PCE_percent: 19.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 280\n- Initial efficiency (JV_default_PCE, %): 14.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2408\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 350\n_initial.JV_default_PCE_percent: 14.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 57\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21778\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-70 | ZrO2 | Ag\n_film_thickness_nm: 220.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 72\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.620 - 1.820\n- Minimum stability (T80, hours): 729\n- Initial efficiency (JV_default_PCE, %): 17.1\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.51, 0.61] (target t≈0.97, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16584\n_chemical_formula_sum: Cs0.15FA0.85PbBr0.81I2.19\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Benzylamine | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 140.0\n_anneal_time_min: 11.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nCs 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.73\nBr 0.27\n\n_geometry.t_goldschmidt: 0.9713\n_geometry.mu_octahedral: 0.5573\n\n_targets.band_gap_eV: 1.72\n_targets.T80_hours: 912\n_initial.JV_default_PCE_percent: 17.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6028\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | ZrO2-mp | Perovskite | Carbon; MAI\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Drop-Infiltration\n_anneal_temperature_C: 50.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 19\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6016\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 24\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): 14.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3861\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 14.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 120\n- Initial efficiency (JV_default_PCE, %): 19.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_597\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-c | Perovskite | TFAP | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 150\n_initial.JV_default_PCE_percent: 19.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 38\n- Initial efficiency (JV_default_PCE, %): 0.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13311\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ni-grid\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Blade-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 48\n_initial.JV_default_PCE_percent: 0.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.480 - 1.680\n- Minimum stability (T80, hours): 176\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38586\n_chemical_formula_sum: Cs0.05FA0.81MA0.14PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 600.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.81\nMA 0.14\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9721\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.58\n_targets.T80_hours: 220\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 128\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23480\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-np | Perovskite | PCBM-60 | TiO2-c | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 160\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 680\n- Initial efficiency (JV_default_PCE, %): 17.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8825\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | CuCrO2 | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 850\n_initial.JV_default_PCE_percent: 17.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 16\n- Initial efficiency (JV_default_PCE, %): 10.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12743\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NO-Graphene-QDs | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 20\n_initial.JV_default_PCE_percent: 10.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 12.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3846\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PET | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 12.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 82\n- Initial efficiency (JV_default_PCE, %): 7.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31399\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 103\n_initial.JV_default_PCE_percent: 7.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 57\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13053\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-mp | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 72\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 2.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13635\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: Au | 4-methoxythiophenol | Perovskite | 4-chlorothiophenol | Au\n_film_thickness_nm: 340.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 2.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: BA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.520 - 1.720\n- Minimum stability (T80, hours): 880\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37411\n_chemical_formula_sum: BA2MA3Pb4I13\n_perovskite_dimension: 2D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 700.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.6\nBA 0.4\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.62\n_targets.T80_hours: 1100\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 1280\n- Initial efficiency (JV_default_PCE, %): 14.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12958\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 1600\n_initial.JV_default_PCE_percent: 14.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 17.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_33214\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | CA-Br; TPA-PT-C6 | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 17.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 720\n- Initial efficiency (JV_default_PCE, %): 17.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4726\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 900\n_initial.JV_default_PCE_percent: 17.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.800 - 2.000\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 8.3\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40439\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 380.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 220.0\n_anneal_time_min: 4.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6667\nBr 0.3333\n\n_geometry.t_goldschmidt: 0.8545\n_geometry.mu_octahedral: 0.5613\n\n_targets.band_gap_eV: 1.9\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 8.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 165\n- Initial efficiency (JV_default_PCE, %): 17.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29051\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | C5-NCMA | bis-C60 | Ag\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 207\n_initial.JV_default_PCE_percent: 17.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 12\n- Initial efficiency (JV_default_PCE, %): 19.0\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29149\n_chemical_formula_sum: Cs0.05FA0.8075MA0.1425PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.8075\nMA 0.1425\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9719\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 16\n_initial.JV_default_PCE_percent: 19.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 86\n- Initial efficiency (JV_default_PCE, %): 16.2\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1953\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 108\n_initial.JV_default_PCE_percent: 16.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 3\n- Initial efficiency (JV_default_PCE, %): 10.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_25692\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 4\n_initial.JV_default_PCE_percent: 10.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 115\n- Initial efficiency (JV_default_PCE, %): 20.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40514\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | MoO3 | Au\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 144\n_initial.JV_default_PCE_percent: 20.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7611\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.620 - 1.820\n- Minimum stability (T80, hours): 64\n- Initial efficiency (JV_default_PCE, %): 11.7\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.51, 0.61] (target t≈0.97, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32935\n_chemical_formula_sum: Cs0.15FA0.85PbBr0.87I2.13\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | MoOx | ITO | MgF2\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.85\nCs 0.15\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.71\nBr 0.29\n\n_geometry.t_goldschmidt: 0.9717\n_geometry.mu_octahedral: 0.5586\n\n_targets.band_gap_eV: 1.72\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 11.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 142\n- Initial efficiency (JV_default_PCE, %): 16.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13992\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 177\n_initial.JV_default_PCE_percent: 16.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 168\n- Initial efficiency (JV_default_PCE, %): 10.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32156\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 210\n_initial.JV_default_PCE_percent: 10.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 16\n- Initial efficiency (JV_default_PCE, %): 14.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31397\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 21\n_initial.JV_default_PCE_percent: 14.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 560\n- Initial efficiency (JV_default_PCE, %): 19.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28650\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 700\n_initial.JV_default_PCE_percent: 19.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 424\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31628\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 531\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 224\n- Initial efficiency (JV_default_PCE, %): 17.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32280\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PPDT2FBT | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 2.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 280\n_initial.JV_default_PCE_percent: 17.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb, Sn\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.240 - 1.440\n- Minimum stability (T80, hours): 520\n- Initial efficiency (JV_default_PCE, %): 12.3\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2188\n_chemical_formula_sum: Cs0.05FA0.79MA0.16Pb0.75Sn0.25Br0.5I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 0.75\nSn 0.25\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9717\n_geometry.mu_octahedral: 0.5498\n\n_targets.band_gap_eV: 1.34\n_targets.T80_hours: 650\n_initial.JV_default_PCE_percent: 12.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 6\n- Initial efficiency (JV_default_PCE, %): 11.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_25694\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | DAHI | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 7\n_initial.JV_default_PCE_percent: 11.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 17.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16590\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | TPA‐ANT‐TPA | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 17.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 14.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30796\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 6\n_initial.JV_default_PCE_percent: 14.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 15.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16348\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-np; TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 6\n_initial.JV_default_PCE_percent: 15.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 470\n- Initial efficiency (JV_default_PCE, %): 16.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_36413\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | MoS2 | Perovskite | PCBM-60 | PFN | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 588\n_initial.JV_default_PCE_percent: 16.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32966\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 12\n- Initial efficiency (JV_default_PCE, %): 14.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37869\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PEN | ITO | NiO-c | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 15\n_initial.JV_default_PCE_percent: 14.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 134\n- Initial efficiency (JV_default_PCE, %): 11.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8448\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | DEPT-SC | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: unknown >> unknown\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 168\n_initial.JV_default_PCE_percent: 11.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 12.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7887\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 12.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 20.1\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17088\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 160.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 20.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 595\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5874\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 120.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 744\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 60\n- Initial efficiency (JV_default_PCE, %): 17.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37890\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 75\n_initial.JV_default_PCE_percent: 17.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 11.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1906\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 50.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 11.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 134\n- Initial efficiency (JV_default_PCE, %): 12.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27127\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -183.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 168\n_initial.JV_default_PCE_percent: 12.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 7.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32110\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-np | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 7.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 5\n- Initial efficiency (JV_default_PCE, %): 14.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_41953\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Carbon-QDs | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 320.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 6\n_initial.JV_default_PCE_percent: 14.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 15.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27470\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | 2F-SAM | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 15.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): 14.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21233\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 14.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 18.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26371\n_chemical_formula_sum: MA0.98PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 18.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 100\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30761\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEI | ICBA | Perovskite | PTAA | MoO3 | Ag\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 126\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.470 - 1.670\n- Minimum stability (T80, hours): 2240\n- Initial efficiency (JV_default_PCE, %): 19.9\n- Soft geometry constraints: t in [0.90, 1.00], μ in [0.50, 0.60] (target t≈0.95, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9968\n_chemical_formula_sum: Cs0.25FA0.75PbBr0.3I2.7\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | CuGaO2-mp | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 600.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.75\nCs 0.25\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9\nBr 0.1\n\n_geometry.t_goldschmidt: 0.9545\n_geometry.mu_octahedral: 0.5469\n\n_targets.band_gap_eV: 1.57\n_targets.T80_hours: 2800\n_initial.JV_default_PCE_percent: 19.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 38\n- Initial efficiency (JV_default_PCE, %): 17.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21316\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 48\n_initial.JV_default_PCE_percent: 17.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 19.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8308\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60; Sb-Carbon-nw | BCP | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 19.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 68\n- Initial efficiency (JV_default_PCE, %): 7.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9159\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | ZnO-np | Al\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 75.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 85\n_initial.JV_default_PCE_percent: 7.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 273\n- Initial efficiency (JV_default_PCE, %): 14.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28898\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 342\n_initial.JV_default_PCE_percent: 14.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32290\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): 16.5\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32242\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 16.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 16.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17108\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 16.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 272\n- Initial efficiency (JV_default_PCE, %): 17.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2115\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 340\n_initial.JV_default_PCE_percent: 17.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 268\n- Initial efficiency (JV_default_PCE, %): 11.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17005\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Ag:CuO-nanofibers | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 336\n_initial.JV_default_PCE_percent: 11.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 256\n- Initial efficiency (JV_default_PCE, %): 17.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32288\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 320\n_initial.JV_default_PCE_percent: 17.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 19.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4830\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 19.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 288\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7804\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | ZnO-nw | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 360\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 176\n- Initial efficiency (JV_default_PCE, %): 13.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 220\n_initial.JV_default_PCE_percent: 13.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 252\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31320\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | XY1 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 315\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.950 - 2.150\n- Minimum stability (T80, hours): 196\n- Initial efficiency (JV_default_PCE, %): 7.0\n- Soft geometry constraints: t in [0.85, 0.91], μ in [0.53, 0.63] (target t≈0.86, μ≈0.58)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14606\n_chemical_formula_sum: CsPbBr2I\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 290.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 160.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nBr 0.6667\nI 0.3333\n\n_geometry.t_goldschmidt: 0.8582\n_geometry.mu_octahedral: 0.5833\n\n_targets.band_gap_eV: 2.05\n_targets.T80_hours: 245\n_initial.JV_default_PCE_percent: 7.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 14.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_171\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 85.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 14.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31041\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 9.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17094\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Al2O3-mp | Perovskite | Carbon; WO3-np\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Drop-Infiltration\n_anneal_temperature_C: 50.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 9.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 18.4\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28305\n_chemical_formula_sum: FA0.9MA0.1PbBr0.3I2.7\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | C60 | SnS | Ag\n_film_thickness_nm: 340.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.9\nMA 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9\nBr 0.1\n\n_geometry.t_goldschmidt: 0.9810\n_geometry.mu_octahedral: 0.5469\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 18.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 119\n- Initial efficiency (JV_default_PCE, %): 11.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19584\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: 550.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 149\n_initial.JV_default_PCE_percent: 11.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 15.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_19977\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PEN | ITO | TiO2-c | PCBM-60 | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 50.0\n_anneal_time_min: 240.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 15.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 12.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37811\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | CPE-K | Perovskite | PCBM-60 | Al\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 12.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 36\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37220\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 45\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.486 - 1.686\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 18.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21803\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-np | Perovskite | C60; PCBM-60 | Zr(acac)4 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.586\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 18.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 35\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14736\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | PEIE | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 44\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 9.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_39163\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 12.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 9.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 560\n- Initial efficiency (JV_default_PCE, %): 10.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6843\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SY3 | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 461.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 700\n_initial.JV_default_PCE_percent: 10.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 308\n- Initial efficiency (JV_default_PCE, %): 18.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21829\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-Na | Perovskite | C60; PDI | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 385\n_initial.JV_default_PCE_percent: 18.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.440 - 1.640\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 16.9\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.49, 0.59] (target t≈0.98, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_43752\n_chemical_formula_sum: Cs0.05FA0.91MA0.04PbBr0.15I2.85\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-np | MeO-2PACz | Perovskite | PAA | PCBM-60 | BCP | Ag\n_film_thickness_nm: 690.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 2.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.91\nCs 0.05\nMA 0.04\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.95\nBr 0.05\n\n_geometry.t_goldschmidt: 0.9778\n_geometry.mu_octahedral: 0.5439\n\n_targets.band_gap_eV: 1.54\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 16.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 25\n- Initial efficiency (JV_default_PCE, %): 12.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1949\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 32\n_initial.JV_default_PCE_percent: 12.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 16.4\n- Soft geometry constraints: t in [0.87, 0.97], μ in [0.49, 0.59] (target t≈0.92, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42010\n_chemical_formula_sum: CsFAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: air\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 0.5\nFA 0.5\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9188\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 16.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 79\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8935\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | PCBM-60 | LiF | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 99\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 10.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13003\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Al2O3-mp | Perovskite | P3HT; SWCNTs | Spiro-MeOTAD | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 10.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 134\n- Initial efficiency (JV_default_PCE, %): 17.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7432\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 168\n_initial.JV_default_PCE_percent: 17.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 152\n- Initial efficiency (JV_default_PCE, %): 12.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38653\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-np | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 190\n_initial.JV_default_PCE_percent: 12.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 16.5\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28313\n_chemical_formula_sum: FA0.9MA0.1PbBr0.3I2.7\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: 340.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.9\nMA 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9\nBr 0.1\n\n_geometry.t_goldschmidt: 0.9810\n_geometry.mu_octahedral: 0.5469\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 16.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 3.0\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1791\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 2\n_initial.JV_default_PCE_percent: 3.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 68\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23850\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 85\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 288\n- Initial efficiency (JV_default_PCE, %): 17.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13499\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | Zr(acac)4 | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 360\n_initial.JV_default_PCE_percent: 17.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12433\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiMgLiO-c | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 20\n- Initial efficiency (JV_default_PCE, %): 10.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14675\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Al2O3-np | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 25\n_initial.JV_default_PCE_percent: 10.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_41952\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Carbon-QDs | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 320.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31431\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 51\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.800 - 2.000\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28390\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PTAA | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 300.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6667\nBr 0.3333\n\n_geometry.t_goldschmidt: 0.8545\n_geometry.mu_octahedral: 0.5613\n\n_targets.band_gap_eV: 1.9\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, PEA\n- Allowed B-site ions: Sn\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.300 - 1.500\n- Minimum stability (T80, hours): 280\n- Initial efficiency (JV_default_PCE, %): 7.9\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14743\n_chemical_formula_sum: FASnI3 | (PEA)2SnI4\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Al | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nPEA 0.6667\nFA 0.3333\nloop_\n_site B_ion occupancy\nSn 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9895\n_geometry.mu_octahedral: 0.5364\n\n_targets.band_gap_eV: 1.4\n_targets.T80_hours: 350\n_initial.JV_default_PCE_percent: 7.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 129\n- Initial efficiency (JV_default_PCE, %): 16.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29229\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 2.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 162\n_initial.JV_default_PCE_percent: 16.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 72\n- Initial efficiency (JV_default_PCE, %): 14.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40064\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | CdS | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 90\n_initial.JV_default_PCE_percent: 14.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 18.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_904\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 520.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 25.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 18.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.446 - 1.646\n- Minimum stability (T80, hours): 280\n- Initial efficiency (JV_default_PCE, %): 19.1\n- Soft geometry constraints: t in [0.90, 1.00], μ in [0.49, 0.59] (target t≈0.95, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_18829\n_chemical_formula_sum: FAMAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.5\nMA 0.5\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9491\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.546\n_targets.T80_hours: 350\n_initial.JV_default_PCE_percent: 19.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.620 - 1.820\n- Minimum stability (T80, hours): 288\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.52, 0.62] (target t≈0.97, μ≈0.57)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7679\n_chemical_formula_sum: Cs0.17FA0.83PbBr1.2I1.8\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | C60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 550.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: air\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.83\nCs 0.17\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6\nBr 0.4\n\n_geometry.t_goldschmidt: 0.9710\n_geometry.mu_octahedral: 0.5656\n\n_targets.band_gap_eV: 1.72\n_targets.T80_hours: 360\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 28\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27888\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 330.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 36\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.670 - 1.870\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 18.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32479\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.77\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 18.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 176\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5481\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-c | MgO | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 700.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -203.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 220\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 5\n- Initial efficiency (JV_default_PCE, %): 15.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_30794\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 6\n_initial.JV_default_PCE_percent: 15.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13103\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.469 - 1.669\n- Minimum stability (T80, hours): 424\n- Initial efficiency (JV_default_PCE, %): 16.6\n- Soft geometry constraints: t in [0.87, 0.97], μ in [0.49, 0.59] (target t≈0.92, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37845\n_chemical_formula_sum: FA0.1MA0.9PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 120.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.9\nFA 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9190\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.569\n_targets.T80_hours: 530\n_initial.JV_default_PCE_percent: 16.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 128\n- Initial efficiency (JV_default_PCE, %): 13.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_353\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | TPE-W4 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 160\n_initial.JV_default_PCE_percent: 13.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.200 - 1.400\n- Minimum stability (T80, hours): 168\n- Initial efficiency (JV_default_PCE, %): 14.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42084\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | CuI | Perovskite | PCBM-60 | PEI | Ag\n_film_thickness_nm: 50.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.3\n_targets.T80_hours: 210\n_initial.JV_default_PCE_percent: 14.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1344\n- Initial efficiency (JV_default_PCE, %): 15.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2854\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | PCBC | LiF | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1680\n_initial.JV_default_PCE_percent: 15.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 336\n- Initial efficiency (JV_default_PCE, %): 13.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34291\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 420\n_initial.JV_default_PCE_percent: 13.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31043\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 43\n- Initial efficiency (JV_default_PCE, %): 10.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31541\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 54\n_initial.JV_default_PCE_percent: 10.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 9\n- Initial efficiency (JV_default_PCE, %): 14.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13379\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PET | Ag-grid | PEDOT:PSS; PEI | PEDOT:PSS | Perovskite | PCBM-60 | PEI | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 12\n_initial.JV_default_PCE_percent: 14.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 12\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21835\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | C60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 15\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 288\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31098\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 360\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6027\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | ZrO2-mp | Perovskite | AV-Carbon; MAI\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Drop-Infiltration\n_anneal_temperature_C: 50.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 510\n- Initial efficiency (JV_default_PCE, %): 9.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29217\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | CuI | Cu\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -143.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 638\n_initial.JV_default_PCE_percent: 9.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 38\n- Initial efficiency (JV_default_PCE, %): 18.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23669\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 48\n_initial.JV_default_PCE_percent: 18.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.470 - 1.670\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 8.6\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2187\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.5I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9709\n_geometry.mu_octahedral: 0.5509\n\n_targets.band_gap_eV: 1.57\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 8.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 268\n- Initial efficiency (JV_default_PCE, %): 6.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17147\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 336\n_initial.JV_default_PCE_percent: 6.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.730 - 1.930\n- Minimum stability (T80, hours): 2169\n- Initial efficiency (JV_default_PCE, %): 10.5\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.51, 0.61] (target t≈0.98, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10703\n_chemical_formula_sum: FA0.84MA0.16PbBr0.5I1.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | P2 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.84\nMA 0.16\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.75\nBr 0.25\n\n_geometry.t_goldschmidt: 0.9794\n_geometry.mu_octahedral: 0.5561\n\n_targets.band_gap_eV: 1.83\n_targets.T80_hours: 2712\n_initial.JV_default_PCE_percent: 10.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 57\n- Initial efficiency (JV_default_PCE, %): 19.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13387\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PET | ITO | LiCoO2 | Perovskite | C60 | BCP | Ca | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 72\n_initial.JV_default_PCE_percent: 19.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 15.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_9417\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-np | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 290.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 41\n_initial.JV_default_PCE_percent: 15.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 17.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_33948\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 17.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31040\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 11\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 307\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3580\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PFN; PTPD | Perovskite | PCBM-60 | TiO2 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 384\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 2.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31596\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | ZrO2-mp | Perovskite | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Dropcasting >> Cbd\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: 2.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 49\n- Initial efficiency (JV_default_PCE, %): 8.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10029\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 140.0\n_anneal_time_min: 0.5\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 62\n_initial.JV_default_PCE_percent: 8.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 18.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23405\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-N | Perovskite | PCBM-60 | C60 | BCP | Cu\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 18.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 224\n- Initial efficiency (JV_default_PCE, %): 16.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32276\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PPDT2FBT | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 2.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 280\n_initial.JV_default_PCE_percent: 16.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 276\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21697\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | ZnO-c | C60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 290.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 80.0\n_anneal_time_min: 150.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 345\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.567 - 1.767\n- Minimum stability (T80, hours): 11\n- Initial efficiency (JV_default_PCE, %): 18.2\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_22728\n_chemical_formula_sum: (TFEA)2Cs0.975FA32.175MA5.85Pb40Br18.15I102.85\n_perovskite_dimension: 2D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.825\nMA 0.15\nCs 0.025\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9748\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.667\n_targets.T80_hours: 14\n_initial.JV_default_PCE_percent: 18.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 59\n- Initial efficiency (JV_default_PCE, %): 11.9\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29260\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 200.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -113.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 74\n_initial.JV_default_PCE_percent: 11.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 88\n- Initial efficiency (JV_default_PCE, %): 13.7\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37670\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.48I2.52\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.84\nBr 0.16\n\n_geometry.t_goldschmidt: 0.9708\n_geometry.mu_octahedral: 0.5505\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 110\n_initial.JV_default_PCE_percent: 13.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 16.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3666\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | PTAA | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: 16.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 6\n- Initial efficiency (JV_default_PCE, %): 2.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37946\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | Perovskite | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 8\n_initial.JV_default_PCE_percent: 2.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.950 - 2.150\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 6.3\n- Soft geometry constraints: t in [0.85, 0.91], μ in [0.53, 0.63] (target t≈0.86, μ≈0.58)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3982\n_chemical_formula_sum: CsPbBr2I\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 35.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nBr 0.6667\nI 0.3333\n\n_geometry.t_goldschmidt: 0.8582\n_geometry.mu_octahedral: 0.5833\n\n_targets.band_gap_eV: 2.05\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 6.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.410 - 1.610\n- Minimum stability (T80, hours): 240\n- Initial efficiency (JV_default_PCE, %): 19.2\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32413\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.83\nBr 0.17\n\n_geometry.t_goldschmidt: 0.9710\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.51\n_targets.T80_hours: 300\n_initial.JV_default_PCE_percent: 19.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 38\n- Initial efficiency (JV_default_PCE, %): 13.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_20044\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 75.0\n_anneal_time_min: 120.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 48\n_initial.JV_default_PCE_percent: 13.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 960\n- Initial efficiency (JV_default_PCE, %): 15.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_41068\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | WS2 | Perovskite | C60 | BCP | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1200\n_initial.JV_default_PCE_percent: 15.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5576\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 15.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_41950\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Carbon-QDs | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 320.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 5\n_initial.JV_default_PCE_percent: 15.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 120\n- Initial efficiency (JV_default_PCE, %): 13.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3761\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 150\n_initial.JV_default_PCE_percent: 13.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31044\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 72\n- Initial efficiency (JV_default_PCE, %): 2.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24276\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | PCDTBT | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 90\n_initial.JV_default_PCE_percent: 2.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_6802\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SrTiO3 | TiO2-mp | Al2O3-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 130.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 3\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 144\n- Initial efficiency (JV_default_PCE, %): 14.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13019\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PET | ITO | ZnO-np | p-(F)-PO-TAZ | Perovskite | PB(NAP-Th)TBT | Ag\n_film_thickness_nm: 250.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 9.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 180\n_initial.JV_default_PCE_percent: 14.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.510 - 1.710\n- Minimum stability (T80, hours): 9\n- Initial efficiency (JV_default_PCE, %): 0.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40481\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.61\n_targets.T80_hours: 12\n_initial.JV_default_PCE_percent: 0.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 31\n- Initial efficiency (JV_default_PCE, %): 14.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1951\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 39\n_initial.JV_default_PCE_percent: 14.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 120\n- Initial efficiency (JV_default_PCE, %): 15.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14976\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-N | Perovskite | IT-4F | s-Bphen | Ag\n_film_thickness_nm: 420.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 150\n_initial.JV_default_PCE_percent: 15.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 153\n- Initial efficiency (JV_default_PCE, %): 10.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23639\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Evaporation\n_anneal_temperature_C: -143.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 192\n_initial.JV_default_PCE_percent: 10.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 200\n- Initial efficiency (JV_default_PCE, %): 14.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8296\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Slot-Die Coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 250\n_initial.JV_default_PCE_percent: 14.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 9.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4962\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | AAO | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 150.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -168.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 9.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 89\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31620\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 112\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.380 - 1.580\n- Minimum stability (T80, hours): 16\n- Initial efficiency (JV_default_PCE, %): 14.2\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32371\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.48\n_targets.T80_hours: 20\n_initial.JV_default_PCE_percent: 14.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 672\n- Initial efficiency (JV_default_PCE, %): 7.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2424\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | CYTOP | PCBM-60 | PEIE | Ag\n_film_thickness_nm: 90.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 25.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 840\n_initial.JV_default_PCE_percent: 7.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.850 - 2.050\n- Minimum stability (T80, hours): 72\n- Initial efficiency (JV_default_PCE, %): 14.1\n- Soft geometry constraints: t in [0.95, 1.05], μ in [0.52, 0.62] (target t≈1.00, μ≈0.57)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_23731\n_chemical_formula_sum: FAPbBr1.5I1.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | C60 | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 200.0\n_deposition_procedure: Evaporation\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nBr 0.5\nI 0.5\n\n_geometry.t_goldschmidt: 0.9969\n_geometry.mu_octahedral: 0.5721\n\n_targets.band_gap_eV: 1.95\n_targets.T80_hours: 90\n_initial.JV_default_PCE_percent: 14.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 41\n- Initial efficiency (JV_default_PCE, %): 17.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_33991\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 52\n_initial.JV_default_PCE_percent: 17.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.410 - 1.610\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.85, 0.92], μ in [0.49, 0.59] (target t≈0.87, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38640\n_chemical_formula_sum: Cs0.88FA0.12PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 0.88\nFA 0.12\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.8673\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.51\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 480\n- Initial efficiency (JV_default_PCE, %): 16.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13241\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | PbTiO3 | Perovskite | Carbon-nt\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 600\n_initial.JV_default_PCE_percent: 16.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29439\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | X-DVTPD | Perovskite | PCBM-60 | FPI | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 48\n- Initial efficiency (JV_default_PCE, %): 20.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40982\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 60\n_initial.JV_default_PCE_percent: 20.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 28\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_27887\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 330.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 36\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 193\n- Initial efficiency (JV_default_PCE, %): 19.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14026\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | C60 | BCP | Cu\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 242\n_initial.JV_default_PCE_percent: 19.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1200\n- Initial efficiency (JV_default_PCE, %): 17.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10464\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | P(NDI2OD-T2) | Ag\n_film_thickness_nm: 350.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1500\n_initial.JV_default_PCE_percent: 17.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 19\n- Initial efficiency (JV_default_PCE, %): 11.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34369\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 50.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 24\n_initial.JV_default_PCE_percent: 11.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 120\n- Initial efficiency (JV_default_PCE, %): 17.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14978\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-N | Perovskite | IT-4M | s-Bphen | Ag\n_film_thickness_nm: 420.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 150\n_initial.JV_default_PCE_percent: 17.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb, Sn\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.160 - 1.360\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 13.0\n- Soft geometry constraints: t in [0.91, 1.01], μ in [0.49, 0.59] (target t≈0.96, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7843\n_chemical_formula_sum: FA0.7MA0.3Pb0.7Sn0.3I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | ZnO | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -113.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.7\nMA 0.3\nloop_\n_site B_ion occupancy\nPb 0.7\nSn 0.3\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9649\n_geometry.mu_octahedral: 0.5395\n\n_targets.band_gap_eV: 1.26\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 13.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.520 - 1.720\n- Minimum stability (T80, hours): 48\n- Initial efficiency (JV_default_PCE, %): 20.8\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32759\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.83\nBr 0.17\n\n_geometry.t_goldschmidt: 0.9710\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.62\n_targets.T80_hours: 60\n_initial.JV_default_PCE_percent: 20.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 48\n- Initial efficiency (JV_default_PCE, %): 19.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_12336\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | PTAA | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 60\n_initial.JV_default_PCE_percent: 19.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 8.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7882\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | P3HT | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 8.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 17.4\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8810\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | asy-PBTBDT | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 45.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.83\nBr 0.17\n\n_geometry.t_goldschmidt: 0.9710\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 17.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 115\n- Initial efficiency (JV_default_PCE, %): 13.9\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_39678\n_chemical_formula_sum: Cs0.05FA0.83MA0.12PbBr0.49I2.51\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.83\nMA 0.12\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.8367\nBr 0.1633\n\n_geometry.t_goldschmidt: 0.9739\n_geometry.mu_octahedral: 0.5507\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 144\n_initial.JV_default_PCE_percent: 13.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 480\n- Initial efficiency (JV_default_PCE, %): 18.8\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16858\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 600\n_initial.JV_default_PCE_percent: 18.8"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 280\n- Initial efficiency (JV_default_PCE, %): 11.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1185\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-mp | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 350\n_initial.JV_default_PCE_percent: 11.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 11\n- Initial efficiency (JV_default_PCE, %): 8.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37306\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-c | Perovskite | Cu2O | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 14\n_initial.JV_default_PCE_percent: 8.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 3.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_14974\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-N | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: 420.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 3.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.770 - 1.970\n- Minimum stability (T80, hours): 9\n- Initial efficiency (JV_default_PCE, %): 8.6\n- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, μ≈0.56)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_38679\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 150.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.6667\nBr 0.3333\n\n_geometry.t_goldschmidt: 0.8545\n_geometry.mu_octahedral: 0.5613\n\n_targets.band_gap_eV: 1.87\n_targets.T80_hours: 12\n_initial.JV_default_PCE_percent: 8.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 2.200 - 2.400\n- Minimum stability (T80, hours): 2000\n- Initial efficiency (JV_default_PCE, %): 5.4\n- Soft geometry constraints: t in [0.85, 0.91], μ in [0.56, 0.66] (target t≈0.86, μ≈0.61)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26052\n_chemical_formula_sum: CsPbBr3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -23.149999999999977\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nBr 1.0\n\n_geometry.t_goldschmidt: 0.8620\n_geometry.mu_octahedral: 0.6071\n\n_targets.band_gap_eV: 2.3\n_targets.T80_hours: 2500\n_initial.JV_default_PCE_percent: 5.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 11.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32165\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 0\n_initial.JV_default_PCE_percent: 11.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 320\n- Initial efficiency (JV_default_PCE, %): 16.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40377\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-Na | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Evaporation\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 400\n_initial.JV_default_PCE_percent: 16.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 124\n- Initial efficiency (JV_default_PCE, %): 19.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_33950\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 156\n_initial.JV_default_PCE_percent: 19.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 18.4\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28\n_chemical_formula_sum: Cs0.05FA0.788MA0.162PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 120.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.788\nMA 0.162\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.83\nBr 0.17\n\n_geometry.t_goldschmidt: 0.9708\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 18.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 306\n- Initial efficiency (JV_default_PCE, %): 0.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10031\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Graphene oxide | Perovskite | PCBM-60 | LiF | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 140.0\n_anneal_time_min: 0.5\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 383\n_initial.JV_default_PCE_percent: 0.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 60\n- Initial efficiency (JV_default_PCE, %): 17.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_41053\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | C60 | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 75\n_initial.JV_default_PCE_percent: 17.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 264\n- Initial efficiency (JV_default_PCE, %): 18.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13697\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 330\n_initial.JV_default_PCE_percent: 18.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 4\n- Initial efficiency (JV_default_PCE, %): 16.2\n- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28312\n_chemical_formula_sum: FA0.9MA0.1PbBr0.3I2.7\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | C60 | SnS | Ag\n_film_thickness_nm: 340.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 15.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.9\nMA 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9\nBr 0.1\n\n_geometry.t_goldschmidt: 0.9810\n_geometry.mu_octahedral: 0.5469\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 6\n_initial.JV_default_PCE_percent: 16.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb, Sn\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.200 - 1.400\n- Minimum stability (T80, hours): 19\n- Initial efficiency (JV_default_PCE, %): 11.1\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_2205\n_chemical_formula_sum: Cs0.05FA0.79MA0.16Pb0.25Sn0.75Br0.5I2.5\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.79\nMA 0.16\nCs 0.05\nloop_\n_site B_ion occupancy\nSn 0.75\nPb 0.25\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9731\n_geometry.mu_octahedral: 0.5475\n\n_targets.band_gap_eV: 1.3\n_targets.T80_hours: 24\n_initial.JV_default_PCE_percent: 11.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: BDA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 345\n- Initial efficiency (JV_default_PCE, %): 4.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40472\n_chemical_formula_sum: (BDA)MA2Pb3I10\n_perovskite_dimension: 2D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.6667\nBDA 0.3333\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 432\n_initial.JV_default_PCE_percent: 4.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.550 - 1.750\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 13.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_32881\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.65\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 13.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 800\n- Initial efficiency (JV_default_PCE, %): 11.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10614\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Fullerene-SAM | Perovskite | P3HT | Ta:Wox-np | Carbon\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1000\n_initial.JV_default_PCE_percent: 11.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 12.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8329\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 10\n_initial.JV_default_PCE_percent: 12.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 3\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_5670\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 4\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 20.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_26307\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 20.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 44\n- Initial efficiency (JV_default_PCE, %): 17.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_42106\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Rhodamine 101 | LiF | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 25.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: vacuum\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 55\n_initial.JV_default_PCE_percent: 17.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 160\n- Initial efficiency (JV_default_PCE, %): 16.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_4680\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-np | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -173.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 16.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 119\n- Initial efficiency (JV_default_PCE, %): 16.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24279\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TTA | Perovskite | PCBM-60 | C60 | BCP | Ag\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.5\n_targets.T80_hours: 149\n_initial.JV_default_PCE_percent: 16.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 2\n- Initial efficiency (JV_default_PCE, %): 18.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17102\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 3\n_initial.JV_default_PCE_percent: 18.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 2.200 - 2.400\n- Minimum stability (T80, hours): 48\n- Initial efficiency (JV_default_PCE, %): 0.7\n- Soft geometry constraints: t in [0.88, 0.98], μ in [0.56, 0.66] (target t≈0.93, μ≈0.61)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_36953\n_chemical_formula_sum: MAPbBr3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | BenMeIM-Cl | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nBr 1.0\n\n_geometry.t_goldschmidt: 0.9271\n_geometry.mu_octahedral: 0.6071\n\n_targets.band_gap_eV: 2.3\n_targets.T80_hours: 60\n_initial.JV_default_PCE_percent: 0.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: BA, FA, MA, PMA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.480 - 1.680\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 12.2\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.49, 0.59] (target t≈0.97, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_10499\n_chemical_formula_sum: BA2FA2.4MA0.6PMAPbI13\n_perovskite_dimension: 2D\n_stack_sequence: SLG | ITO | MoO3 | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.4\nBA 0.3333\nPMA 0.1667\nMA 0.1\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9716\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.58\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 12.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 206\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31322\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | XY1 | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 258\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.550 - 1.750\n- Minimum stability (T80, hours): 216\n- Initial efficiency (JV_default_PCE, %): 11.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_20573\n_chemical_formula_sum: (TEA)2MA3Pb4I14\n_perovskite_dimension: 2D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Bphen | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.65\n_targets.T80_hours: 270\n_initial.JV_default_PCE_percent: 11.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.620 - 1.820\n- Minimum stability (T80, hours): 441\n- Initial efficiency (JV_default_PCE, %): 15.1\n- Soft geometry constraints: t in [0.87, 0.97], μ in [0.52, 0.62] (target t≈0.92, μ≈0.57)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_24083\n_chemical_formula_sum: MAPbBr0.9I\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | PCBM-60 | LiF | Al\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.5263\nBr 0.4737\n\n_geometry.t_goldschmidt: 0.9186\n_geometry.mu_octahedral: 0.5704\n\n_targets.band_gap_eV: 1.72\n_targets.T80_hours: 552\n_initial.JV_default_PCE_percent: 15.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.530 - 1.730\n- Minimum stability (T80, hours): 280\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8501\n_chemical_formula_sum: Cs0.05FA0.81MA0.14PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 80.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.81\nMA 0.14\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9721\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.63\n_targets.T80_hours: 350\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 10.1\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_31817\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-np | Perovskite | P3HT | Au\n_film_thickness_nm: 130.0\n_deposition_procedure: Evaporation\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 10.1"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 8\n- Initial efficiency (JV_default_PCE, %): 12.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_34372\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | PolyTPD | Perovskite | PCBM-60 | BCP | Au\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 11\n_initial.JV_default_PCE_percent: 12.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 128\n- Initial efficiency (JV_default_PCE, %): 16.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_28376\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 160\n_initial.JV_default_PCE_percent: 16.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 400\n- Initial efficiency (JV_default_PCE, %): 18.0\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_21155\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | FEH | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 65.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 500\n_initial.JV_default_PCE_percent: 18.0"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 192\n- Initial efficiency (JV_default_PCE, %): 16.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_7762\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -123.14999999999998\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 240\n_initial.JV_default_PCE_percent: 16.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 12.6\n- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_33848\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PCBM-60 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Evaporation\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9866\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 12.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 128\n- Initial efficiency (JV_default_PCE, %): 16.7\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_352\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | TPE-W2 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 95.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 160\n_initial.JV_default_PCE_percent: 16.7"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 16.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1218\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 16.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 21.2\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_37509\n_chemical_formula_sum: Cs0.05FA0.8MA0.15PbBr0.45I2.55\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 20.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.8\nMA 0.15\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.85\nBr 0.15\n\n_geometry.t_goldschmidt: 0.9714\n_geometry.mu_octahedral: 0.5499\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 720\n_initial.JV_default_PCE_percent: 21.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 17.6\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_20611\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-70 | Al\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 50\n_initial.JV_default_PCE_percent: 17.6"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 153\n- Initial efficiency (JV_default_PCE, %): 10.4\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_16510\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 60.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 192\n_initial.JV_default_PCE_percent: 10.4"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 17.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_17118\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | PCBA-60 | Perovskite | PTA | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 17.3"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 20\n- Initial efficiency (JV_default_PCE, %): 17.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40436\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 515.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\n_anneal_time_min: 30.0\n_anneal_atmosphere: ar\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 25\n_initial.JV_default_PCE_percent: 17.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 153\n- Initial efficiency (JV_default_PCE, %): 17.9\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_29345\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 3.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 192\n_initial.JV_default_PCE_percent: 17.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 560\n- Initial efficiency (JV_default_PCE, %): 14.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_33542\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | PEI | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 70.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 700\n_initial.JV_default_PCE_percent: 14.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: Cs, FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 115\n- Initial efficiency (JV_default_PCE, %): 15.9\n- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, μ≈0.55)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_39679\n_chemical_formula_sum: Cs0.05FA0.83MA0.12PbBr0.49I2.51\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | ZIF-8 | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.83\nMA 0.12\nCs 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.8367\nBr 0.1633\n\n_geometry.t_goldschmidt: 0.9739\n_geometry.mu_octahedral: 0.5507\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 144\n_initial.JV_default_PCE_percent: 15.9"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.450 - 1.650\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): nan\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_40686\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: PEN | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 586.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: UNKNOWN\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.55\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: nan"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.490 - 1.690\n- Minimum stability (T80, hours): 96\n- Initial efficiency (JV_default_PCE, %): 16.5\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_13492\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: 300.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 105.0\n_anneal_time_min: 60.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 120\n_initial.JV_default_PCE_percent: 16.5"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 14.2\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_8330\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 400.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 90.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 40\n_initial.JV_default_PCE_percent: 14.2"}]} {"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.500 - 1.700\n- Minimum stability (T80, hours): 24\n- Initial efficiency (JV_default_PCE, %): 20.3\n- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_3873\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | C60 | BCP | Cu\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 10.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: Yes\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 30\n_initial.JV_default_PCE_percent: 20.3"}]}