{"messages": [{"role": "user", "content": "You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.\n\nConstraints:\n- Allowed A-site ions: 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, %): 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_24148\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: 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: 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): 400\n- Initial efficiency (JV_default_PCE, %): 17.2\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_6962\n_chemical_formula_sum: FA0.9MA0.1PbBr0.1I2.9\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: -123.14999999999998\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: 1.56\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: MA\n- Allowed B-site ions: Pb\n- 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, %): 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_36564\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 290.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\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: 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): 1.510 - 1.710\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_14514\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-np | Perovskite | Choline chloride | C60 | BCP | Ag\n_film_thickness_nm: 450.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 90.0\n_anneal_time_min: 8.0\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: 1.61\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): 1728\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_848\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: 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: 2160\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): 1.450 - 1.650\n- Minimum stability (T80, hours): 96\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_7824\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: 1.55\n_targets.T80_hours: 120\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): 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_8449\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 >> unknown\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\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): 80\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_4667\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | CuP | 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 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\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: 18.2"}]} {"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): 221\n- Initial efficiency (JV_default_PCE, %): 18.3\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_14782\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: 277\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: 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): 1.180 - 1.380\n- Minimum stability (T80, hours): 560\n- Initial efficiency (JV_default_PCE, %): 9.8\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_2200\n_chemical_formula_sum: Cs0.2FA0.66MA0.14Pb0.25Sn0.75Br0.5I2.5\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 0.66\nCs 0.2\nMA 0.14\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: 0.9540\n_geometry.mu_octahedral: 0.5475\n\n_targets.band_gap_eV: 1.28\n_targets.T80_hours: 700\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): 1152\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_14663\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Carbon\n_film_thickness_nm: 760.0\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: 1440\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): 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_37876\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: 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: FA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.370 - 1.570\n- Minimum stability (T80, hours): 104\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_28999\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: 170.0\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: 1.47\n_targets.T80_hours: 130\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): 33\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_2787\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: 42\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: 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): 16\n- Initial efficiency (JV_default_PCE, %): 11.1\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_9312\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: 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 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: 20\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: FA\n- Allowed B-site ions: Sn\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.260 - 1.460\n- Minimum stability (T80, hours): 352\n- Initial efficiency (JV_default_PCE, %): 0.6\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_21650\n_chemical_formula_sum: FASnI3\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\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: 1.36\n_targets.T80_hours: 440\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): 1.500 - 1.700\n- Minimum stability (T80, hours): 56\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_19582\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: 70\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: (1.3-Pr(NH3)2)\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, %): 5.1\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_40902\n_chemical_formula_sum: (1.3-Pr(NH3)2)0.5Pb1.0I3\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\n(1.3-Pr(NH3)2) 1.0\nloop_\n_site B_ion occupancy\nPb 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: 1.62\n_targets.T80_hours: 200\n_initial.JV_default_PCE_percent: 5.1"}]} {"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): 80\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_487\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | Al\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: 100\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): 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_15922\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | C60 | Perovskite | FTA2 | 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: 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): 120\n- Initial efficiency (JV_default_PCE, %): 16.0\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_2754\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: 160.0\n_anneal_time_min: 20.0\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: 150\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): 31\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_21954\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | C-PCBSD | 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: 1.6\n_targets.T80_hours: 39\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): 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_30765\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: 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: BA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.540 - 1.740\n- Minimum stability (T80, hours): 384\n- Initial efficiency (JV_default_PCE, %): 5.7\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_23208\n_chemical_formula_sum: BA2MA3Pb4I13\n_perovskite_dimension: 2D\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 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: 1.64\n_targets.T80_hours: 480\n_initial.JV_default_PCE_percent: 5.7"}]} {"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, %): 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_8447\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: 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: 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): 80\n- Initial efficiency (JV_default_PCE, %): 14.2\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_4150\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-np | SnO2-np | Perovskite | Spiro-MeOTAD | MoO3 | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 55.0\n_anneal_time_min: 1.0\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: 1.92\n_targets.T80_hours: 100\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): 800\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_16887\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: 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): 1.490 - 1.690\n- Minimum stability (T80, hours): 600\n- Initial efficiency (JV_default_PCE, %): 17.2\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_9474\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.51I2.49 | PA2PbI4\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\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 0.9271\nBr 0.0729\n\n_geometry.t_goldschmidt: 0.9692\n_geometry.mu_octahedral: 0.5452\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 750\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): 3\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_26306\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: 4\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): 8\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_13383\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PET | ITO | 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: 10\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): 1200\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_4725\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: 1500\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): 24\n- Initial efficiency (JV_default_PCE, %): 3.3\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_6676\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: 30\n_initial.JV_default_PCE_percent: 3.3"}]} {"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, %): 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_3843\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: 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): 48\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_33012\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | ZnO-c | ZnO-nw | 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: 1.5\n_targets.T80_hours: 60\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): 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_17119\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): 1336\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_41989\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Graphene oxide | 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: 1670\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): 55\n- Initial efficiency (JV_default_PCE, %): 4.4\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_37785\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | COPV4 | 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: 69\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): 1.500 - 1.700\n- Minimum stability (T80, hours): 268\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_14591\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: 335\n_initial.JV_default_PCE_percent: 20.3"}]} {"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, %): 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_1972\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | 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: 24\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): 28\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_28995\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | 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: 36\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): 38\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_19586\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: 48\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): 1.450 - 1.650\n- Minimum stability (T80, hours): 76\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_40858\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: 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: 96\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: 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): 124\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_40471\n_chemical_formula_sum: (BDA)MA3Pb4I13\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 0.75\nBDA 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: 1.6\n_targets.T80_hours: 156\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): 1.520 - 1.720\n- Minimum stability (T80, hours): 48\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_40559\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: N2\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: 1.62\n_targets.T80_hours: 60\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): 1\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_31256\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: -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: 0\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): 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_40983\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): 1.450 - 1.650\n- Minimum stability (T80, hours): 60\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_29085\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: 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: 75\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): 8\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_32183\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: 10\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): 1.400 - 1.600\n- Minimum stability (T80, hours): 120\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_41052\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | C60 | Perovskite | IDF-SFXPh | 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: 1.5\n_targets.T80_hours: 150\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): 836\n- Initial efficiency (JV_default_PCE, %): 20.7\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_37264\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60; F8TBT | 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: 1045\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): 560\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_6845\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SY4 | Perovskite | PCBM-60 | BCP | Ag\n_film_thickness_nm: 457.0\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: 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): 576\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_3968\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-nw | Perovskite | Spiro-MeOTAD | Ag\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: -163.14999999999998\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: 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): 11\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_32098\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: 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: 1.6\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): 153\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_16507\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: 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): 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_13916\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: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\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: 14.3"}]} {"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): 245\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_14019\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: 50.0\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: 307\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, 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): 2\n- Initial efficiency (JV_default_PCE, %): 20.9\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_43699\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: 3\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): 1.530 - 1.730\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_40369\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Graphene oxide | PTFTS | 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: 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): 1.450 - 1.650\n- Minimum stability (T80, hours): 266\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_29230\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | ZnO-c | Perovskite | CzPAF‐SBF | 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: 333\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): 24\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_23374\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: 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: 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: 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): 20\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_7850\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Evaporation\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: 25\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): 345\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_13055\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: 432\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\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): 825\n- Initial efficiency (JV_default_PCE, %): 12.7\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_6217\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3Ct | Perovskite | PCBM-60 | C60 | BCP | Au\n_film_thickness_nm: 300.0\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 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: 1032\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): 77\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_554\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- (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: 97\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): 40\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_41020\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: 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): 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_31369\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: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\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\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 0D\n- Band gap window (eV): 1.400 - 1.600\n- Minimum stability (T80, hours): 13\n- Initial efficiency (JV_default_PCE, %): 14.4\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_8426\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 0D\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: 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: 1.5\n_targets.T80_hours: 17\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\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.630 - 1.830\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 18.7\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_26338\n_chemical_formula_sum: Cs0.05FA0.49MA0.16PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | PBDTT | MoO3 | Ag\n_film_thickness_nm: 500.0\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 0.7\nMA 0.2286\nCs 0.0714\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: 0.9628\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.73\n_targets.T80_hours: 720\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): 1.440 - 1.640\n- Minimum stability (T80, hours): 3\n- Initial efficiency (JV_default_PCE, %): 17.6\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_43751\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: 4\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): 1.510 - 1.710\n- Minimum stability (T80, hours): 96\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_40475\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: 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: 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): 1728\n- Initial efficiency (JV_default_PCE, %): 12.0\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_6220\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3Ct | Perovskite | PCBM-60 | C60 | BCP | Au\n_film_thickness_nm: 300.0\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 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: 2160\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: GABA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.440 - 1.640\n- Minimum stability (T80, hours): 432\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_7817\n_chemical_formula_sum: (GABA)0.1MA0.9PbI3\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: 30.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 0.9\nGABA 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: 0.9115\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.54\n_targets.T80_hours: 540\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): 32\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_17117\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: 17.1"}]} {"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): 192\n- Initial efficiency (JV_default_PCE, %): 17.7\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_37372\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: 240\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): 1.510 - 1.710\n- Minimum stability (T80, hours): 356\n- Initial efficiency (JV_default_PCE, %): 15.3\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_29148\n_chemical_formula_sum: Cs0.08FA0.78MA0.14PbBr0.42I2.58\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 0.78\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: 445\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): 57\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_8701\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: 72\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): 153\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_16503\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: 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: 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): 1\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_19502\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | KH570 | 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: 1\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): 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_6068\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: 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): 160\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_18909\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: 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: 200\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): 268\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_27108\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | P3CT-Na | Perovskite | IDT6CN-TM | 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: 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): 1344\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_1858\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag | ITO | Ag\n_film_thickness_nm: 120.0\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: 1680\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): 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_30788\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: 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: 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): 1.100 - 1.300\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 5.7\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_22292\n_chemical_formula_sum: FA0.5MA0.5Pb0.5Sn0.5I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | P3HT | MoO3 | Ag\n_film_thickness_nm: 500.0\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\nFA 0.5\nMA 0.5\nloop_\n_site B_ion occupancy\nPb 0.5\nSn 0.5\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9505\n_geometry.mu_octahedral: 0.5386\n\n_targets.band_gap_eV: 1.2\n_targets.T80_hours: 100\n_initial.JV_default_PCE_percent: 5.7"}]} {"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, %): 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_31432\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, 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): 1.210 - 1.410\n- Minimum stability (T80, hours): 16\n- Initial efficiency (JV_default_PCE, %): 10.8\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_2214\n_chemical_formula_sum: Cs0.2FA0.66MA0.14Pb0.5Sn0.5Br0.5I2.5\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 0.5\nSn 0.5\nloop_\n_site X_ion occupancy\nI 0.8333\nBr 0.1667\n\n_geometry.t_goldschmidt: 0.9533\n_geometry.mu_octahedral: 0.5486\n\n_targets.band_gap_eV: 1.31\n_targets.T80_hours: 20\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): 1.520 - 1.720\n- Minimum stability (T80, hours): 138\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_40556\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: N2\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: 1.62\n_targets.T80_hours: 173\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, Sb\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): 72\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_32957\n_chemical_formula_sum: MAPb0.98Sb0.02I3\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 0.98\nSb 0.02\nloop_\n_site X_ion 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: 90\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: BA, 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): 10\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_32551\n_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55 | BAFAPbI4\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\nFA 0.6167\nBA 0.3333\nMA 0.05\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 0.9357\nBr 0.0643\n\n_geometry.t_goldschmidt: 0.9822\n_geometry.mu_octahedral: 0.5447\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 12\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): 4\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_16346\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: 5\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): 104\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_37133\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: 130\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): 2304\n- Initial efficiency (JV_default_PCE, %): 7.5\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_16886\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: 150.0\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: 2880\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): 232\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_7867\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: 290\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): 1.486 - 1.686\n- Minimum stability (T80, hours): 4\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_21813\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: 1.586\n_targets.T80_hours: 5\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): 272\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_3807\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: 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: 340\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): 200\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_40432\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: 250\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): 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_24273\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: 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): 2\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_7334\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: 3\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): 249\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_7332\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: 312\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): 1120\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_4022\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | SnO2-np | Perovskite | Spiro-MeOTAD | 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: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\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: 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): 72\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_31538\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: 91\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\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): 3\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_28395\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: 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): 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_31517\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: 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: 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): 4\n- Initial efficiency (JV_default_PCE, %): 7.2\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_32643\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: 5\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): 240\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_17093\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: 300\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): 160\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_34684\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PEN | 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: 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: 1.6\n_targets.T80_hours: 200\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): 640\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_14659\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | MoS2 | 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: 800\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): 1200\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_25389\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: 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: 1500\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): 57\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_32996\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | 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: 72\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: 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): 24\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_14867\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: 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: 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): 1.410 - 1.610\n- Minimum stability (T80, hours): 600\n- Initial efficiency (JV_default_PCE, %): 19.4\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_22642\n_chemical_formula_sum: Cs0.1FA0.54MA0.36PbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | TiO2-c | TiO2-mp | 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: UNKNOWN\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.54\nMA 0.36\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: 0.9460\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.51\n_targets.T80_hours: 750\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: MA\n- Allowed B-site ions: Pb\n- 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, %): 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_14887\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: 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: 100\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): 1\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_19982\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: 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): 48\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_37794\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | 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: 60\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): 172\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_5978\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: 216\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, %): 9.7\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_17145\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: 480\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: 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): 1008\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_37410\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: 1260\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, %): 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_33989\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: 2\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): 200\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_2016\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: 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: 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, %): 18.1\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_18827\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: 18.1"}]} {"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, %): 11.7\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_32265\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: 5\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): 6\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_31539\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: 8\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): 152\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_30863\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: 190\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): 10\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_5577\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-c | Perovskite | C60 | 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: 13\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, %): 13.5\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_36581\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | AZO-np | Al | Ag\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: 0\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): 400\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_18433\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: 500\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): 640\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_3768\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: 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): 1.500 - 1.700\n- Minimum stability (T80, hours): 40\n- Initial efficiency (JV_default_PCE, %): 16.7\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_40588\n_chemical_formula_sum: Cs0.05FA0.83MA0.17PbBr0.51I2.49\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: 100.0\n_anneal_time_min: 40.0\n_anneal_atmosphere: ar\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nFA 0.7905\nMA 0.1619\nCs 0.0476\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: 0.9712\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.6\n_targets.T80_hours: 50\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): 1.450 - 1.650\n- Minimum stability (T80, hours): 400\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_40872\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Graphne oxide | 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: 500\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): 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_28509\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | Perovskite | PN-F25 | Ag\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: 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): 305\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_17029\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: 381\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): 32\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_16217\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: 40\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): 118\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_31321\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: 148\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, 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, %): 12.2\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_34605\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: 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): 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_37136\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: 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, %): 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_32256\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | 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: 3\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): 40\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_31235\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: 51\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: FA, MA\n- Allowed B-site ions: Ge, 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): 1\n- Initial efficiency (JV_default_PCE, %): 4.5\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_16192\n_chemical_formula_sum: FA0.75MA0.25Ge0.05Sn0.95I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag | Au\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 0.75\nMA 0.25\nloop_\n_site B_ion occupancy\nSn 0.95\nGe 0.05\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9707\n_geometry.mu_octahedral: 0.5364\n\n_targets.band_gap_eV: 1.4\n_targets.T80_hours: 1\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): 1.500 - 1.700\n- Minimum stability (T80, hours): 4\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_41951\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: 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, %): 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_80\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: 200.0\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: 0\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: FA\n- Allowed B-site ions: Sn\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.260 - 1.460\n- Minimum stability (T80, hours): 144\n- Initial efficiency (JV_default_PCE, %): 5.2\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_21652\n_chemical_formula_sum: FASnI3\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\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: 1.36\n_targets.T80_hours: 180\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): 64\n- Initial efficiency (JV_default_PCE, %): 3.3\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_3827\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: 1.6\n_targets.T80_hours: 80\n_initial.JV_default_PCE_percent: 3.3"}]} {"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: Sn\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.260 - 1.460\n- Minimum stability (T80, hours): 136\n- Initial efficiency (JV_default_PCE, %): 5.3\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_37598\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: 1.36\n_targets.T80_hours: 170\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): 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_28994\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | NiO-np | Perovskite | PCBM-60 | BCP | 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: 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): 60\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_28373\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: 75\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): 134\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_32790\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | AZO | 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: 168\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): 288\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_7303\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: 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: 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): 6\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_32259\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | Al-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: 8\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): 384\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_11296\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: 480\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, 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, %): 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_22546\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: 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): 24\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_14601\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: 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: 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: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.409 - 1.609\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 14.8\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_27600\n_chemical_formula_sum: Cs0.1FA0.9PbI3\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: -113.14999999999998\n_anneal_time_min: UNKNOWN\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: 1.509\n_targets.T80_hours: 100\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): 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_40985\n_chemical_formula_sum: MAPb1.0I3\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: 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: 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: Cs\n- Allowed B-site ions: Pb\n- Allowed X-site ions: Br, I\n- Preferred perovskite dimensionality: 0D\n- Band gap window (eV): 1.720 - 1.920\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_37778\n_chemical_formula_sum: CsPbBrI2\n_perovskite_dimension: 0D\n_stack_sequence: SLG | ITO | TiO2-c | Perovskite | P3HT | Au\n_film_thickness_nm: 200.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 265.0\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: 1.82\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): 1.500 - 1.700\n- Minimum stability (T80, hours): 1\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_2780\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: 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: 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): 16\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_12311\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: 20\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): 1\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_32457\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: 0\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: 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): 288\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_4117\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: 360\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): 92\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_21680\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | Cu\n_film_thickness_nm: 420.0\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: 1.6\n_targets.T80_hours: 115\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): 384\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_14527\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: 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: 480\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): 1.480 - 1.680\n- Minimum stability (T80, hours): 172\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_28100\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | pBTT | 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: 1.58\n_targets.T80_hours: 216\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): 307\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_32164\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | HTM | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\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: 384\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): 680\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_14643\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: 850\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): 57\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_19409\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | PCBM-60 | Perovskite | Spiro-MeOTAD | 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: 72\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, 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): 403\n- Initial efficiency (JV_default_PCE, %): 16.2\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_39929\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: 504\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): 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_13389\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PET | ITO | PEDOT:PSS | 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: 0\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\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, %): 18.2\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_32645\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: 18.2"}]} {"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): 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_28972\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: 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): 160\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_42134\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | IEICO; PBDTTT-E-T | MoO3 | 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: 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: Ag, Sb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: ANY\n- Band gap window (eV): 1.860 - 2.060\n- Minimum stability (T80, hours): 172\n- Initial efficiency (JV_default_PCE, %): 1.0\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_98\n_chemical_formula_sum: Ag2CsSb2I3\n_perovskite_dimension: UNKNOWN\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: 104.0\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\nAg 0.5\nSb 0.5\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: 1.96\n_targets.T80_hours: 216\n_initial.JV_default_PCE_percent: 1.0"}]} {"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): 1.474 - 1.674\n- Minimum stability (T80, hours): 44\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_3822\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: 1.574\n_targets.T80_hours: 55\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): 240\n- Initial efficiency (JV_default_PCE, %): 5.1\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_32960\n_chemical_formula_sum: MAPbI3 | (EU-pyP)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: -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: 300\n_initial.JV_default_PCE_percent: 5.1"}]} {"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: EA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 2D\n- Band gap window (eV): 1.480 - 1.680\n- Minimum stability (T80, hours): 49\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_29101\n_chemical_formula_sum: EA2MA19Pb20I61\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 0.9048\nEA 0.0952\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion 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: 62\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\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): 336\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_7680\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: 420\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): 3360\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_6795\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SrTiO3 | 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: 4200\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): 1.530 - 1.730\n- Minimum stability (T80, hours): 1\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_40517\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | PEAI | 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: 20.3"}]} {"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): 1.630 - 1.830\n- Minimum stability (T80, hours): 576\n- Initial efficiency (JV_default_PCE, %): 17.5\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_26339\n_chemical_formula_sum: Cs0.05FA0.49MA0.16PbBr0.51I2.49\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | Perovskite | PBDTT | MoO3 | Ag\n_film_thickness_nm: 500.0\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 0.7\nMA 0.2286\nCs 0.0714\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: 0.9628\n_geometry.mu_octahedral: 0.5511\n\n_targets.band_gap_eV: 1.73\n_targets.T80_hours: 720\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: BA, Cs, FA, 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): 1120\n- Initial efficiency (JV_default_PCE, %): 13.7\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_10503\n_chemical_formula_sum: BA2Cs0.15FA0.57MA2.28Pb4I13\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 0.456\nBA 0.4\nFA 0.114\nCs 0.03\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\n_geometry.t_goldschmidt: 0.9228\n_geometry.mu_octahedral: 0.5409\n\n_targets.band_gap_eV: 1.59\n_targets.T80_hours: 1400\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): 112\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_9156\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | PFN; 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: 140\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: 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, %): 12.6\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_30678\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: 12.6"}]} {"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, %): 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_23509\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | CuO2 | 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: 400\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): 1.490 - 1.690\n- Minimum stability (T80, hours): 1\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_13391\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: PET | ITO | PEDOT:PSS | 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: 1\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): 104\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_9590\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: 130\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): 1\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_32296\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | M118 | 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: 1\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): 24\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_4872\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: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\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: 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): 80\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_489\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | Nafion; PEDOT:PSS | Perovskite | PCBM-60 | Al\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: 100\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): 60\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_279\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: 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: 75\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): 88\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_39162\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: 110\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): 172\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_5967\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: 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: 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, %): 18.6\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_1747\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: 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 0.83\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: 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): 600\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_33119\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | PEDOT:PSS | Perovskite | PCBM-60 | C60 | LiF | 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: 1.6\n_targets.T80_hours: 750\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): 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_15920\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | C60 | Perovskite | FBA2 | 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): 1.500 - 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_14563\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: 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: 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): 79\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_10070\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: 99\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): 184\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_9433\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: 230\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): 800\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_19911\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: 1000\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): 57\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_1873\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | SnO2-np | PCBM-60 | Perovskite | BTPA-TCNE | 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: 72\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): 1\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_40952\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: ZnSe-QDs | 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: 2\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): 128\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_354\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: 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: 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): 80\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_7330\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: 100\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): 268\n- Initial efficiency (JV_default_PCE, %): 6.9\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_29587\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | PEDOT:PSS | ITO | SLG\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: 336\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): 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_14975\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: 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: 17.0"}]} {"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): 14\n- Initial efficiency (JV_default_PCE, %): 21.4\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_3856\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: 18\n_initial.JV_default_PCE_percent: 21.4"}]} {"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): 344\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_23318\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: -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: 430\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): 84\n- Initial efficiency (JV_default_PCE, %): 6.9\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_14893\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Carbon\n_film_thickness_nm: 1070.0\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: 1.5\n_targets.T80_hours: 105\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): 1.510 - 1.710\n- Minimum stability (T80, hours): 96\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_32272\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | NiO-c | 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: 1.61\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): 1600\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_28125\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: 2000\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): 19\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_1627\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: 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: 24\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): 84\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_31595\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: No\n\nloop_\n_site A_ion occupancy\nMA 1.0\nloop_\n_site B_ion occupancy\nPb 1.0\nloop_\n_site X_ion occupancy\nI 1.0\n\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: 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: 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, %): 13.1\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_39623\n_chemical_formula_sum: Cs0.05FA0.79MA0.16PbBr0.39I2.61\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: 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: 6\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, %): 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_40478\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: 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): 960\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_40910\n_chemical_formula_sum: MAPb1.0I3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Graphen Oxide | 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: 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: 1200\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): 1.430 - 1.630\n- Minimum stability (T80, hours): 422\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_32857\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: 95.0\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: 1.53\n_targets.T80_hours: 528\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): 614\n- Initial efficiency (JV_default_PCE, %): 6.6\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_13854\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: 768\n_initial.JV_default_PCE_percent: 6.6"}]} {"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): 1.380 - 1.580\n- Minimum stability (T80, hours): 20\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_7851\n_chemical_formula_sum: FAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: UNKNOWN\n_deposition_procedure: Evaporation\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: 25\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): 864\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_35129\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: 315.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 50.0\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: 1080\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): 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_18586\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: Sn\n- Allowed X-site ions: F, 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, %): 2.1\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_38687\n_chemical_formula_sum: MASnF0.4I2.6\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: 126.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 100.0\n_anneal_time_min: 5.0\n_anneal_atmosphere: N2\n_encapsulation: Yes\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\nI 0.8667\nF 0.1333\n\n_geometry.t_goldschmidt: 0.9216\n_geometry.mu_octahedral: 0.5662\n\n_targets.band_gap_eV: 1.85\n_targets.T80_hours: 1\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): 10\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_32631\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: 13\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): 96\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_14608\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: 550.0\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: 120\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: 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, %): 11.0\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_38726\n_chemical_formula_sum: CsPbBrI2\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 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: 0\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: 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): 440\n- Initial efficiency (JV_default_PCE, %): 16.9\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_9473\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: 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: 1.61\n_targets.T80_hours: 550\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\n- Allowed B-site ions: Sn\n- Allowed X-site ions: Br\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.700 - 1.900\n- Minimum stability (T80, hours): 1\n- Initial efficiency (JV_default_PCE, %): 0.5\n- Soft geometry constraints: t in [0.85, 0.91], μ in [0.55, 0.65] (target t≈0.86, μ≈0.60)\n- Notes: Prefer processing similar to exemplars. Use LONG composition strings.\n\nReturn only this block:\n\n# CIF-LITE v1\ndata_id: \n_chemical_formula_sum: \n_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>\n_stack_sequence: \n_film_thickness_nm: \n_deposition_procedure: \n_anneal_temperature_C: \n_anneal_time_min: \n_anneal_atmosphere: \n_encapsulation: \n\nloop_\n_site A_ion occupancy\n\nloop_\n_site B_ion occupancy\n\nloop_\n_site X_ion occupancy\n\n\n_targets.band_gap_eV: \n_targets.T80_hours: "}, {"role": "assistant", "content": "# CIF-LITE v1\ndata_id: PD_1809\n_chemical_formula_sum: CsSnBr3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | MoO3 | Perovskite | C60 | BCP | Ag\n_film_thickness_nm: 97.0\n_deposition_procedure: Evaporation\n_anneal_temperature_C: 50.0\n_anneal_time_min: 25.0\n_anneal_atmosphere: UNKNOWN\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 1.0\nloop_\n_site B_ion occupancy\nSn 1.0\nloop_\n_site X_ion occupancy\nBr 1.0\n\n_geometry.t_goldschmidt: 0.8647\n_geometry.mu_octahedral: 0.6020\n\n_targets.band_gap_eV: 1.8\n_targets.T80_hours: 1\n_initial.JV_default_PCE_percent: 0.5"}]} {"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, %): 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_2074\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag\n_film_thickness_nm: 500.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 110.0\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: 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): 20\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_37868\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: 26\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, %): 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_17100\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: 210\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): 3\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_7335\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: 4\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): 1.520 - 1.720\n- Minimum stability (T80, hours): 32\n- Initial efficiency (JV_default_PCE, %): 14.2\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_1799\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: 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: 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): 1.576 - 1.776\n- Minimum stability (T80, hours): 9\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_22729\n_chemical_formula_sum: (TFEA)2Cs0.725FA23.925MA4.35Pb29Br13.65I77.35\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: 1.676\n_targets.T80_hours: 12\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): 520\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_13830\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: 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: 650\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): 1280\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_40909\n_chemical_formula_sum: MAPb1.0I3\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: 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: 1600\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): 88\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_7288\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: 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): 560\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_7415\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: 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: 700\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): 100\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_40458\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: 30.0\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: 125\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): 143\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_21827\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: 179\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): 16\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_12742\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: 20\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, %): 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_19983\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: 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): 168\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_7188\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | TPA-BP-TPA | Au\n_film_thickness_nm: UNKNOWN\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: 1.6\n_targets.T80_hours: 210\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): 29\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_13845\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | F6-TCNNQ | 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: 37\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): 49\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_17035\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: 61\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): 537\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_15090\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: 672\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, %): 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_29162\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: 400\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): 864\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_35136\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al\n_film_thickness_nm: 315.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 50.0\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: 1080\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): 336\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_32289\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: 420\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, %): 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_14842\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au\n_film_thickness_nm: 337.0\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 1.0\n\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: 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): 184\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_24266\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: 230\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: BDA, 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): 800\n- Initial efficiency (JV_default_PCE, %): 7.3\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_40440\n_chemical_formula_sum: BDACs4Pb5Br4.8I11.2\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | PCBM-60 | Perovskite | P3HT | Au\n_film_thickness_nm: 380.0\n_deposition_procedure: Spin-coating\n_anneal_temperature_C: 45.0\n_anneal_time_min: UNKNOWN\n_anneal_atmosphere: N2\n_encapsulation: No\n\nloop_\n_site A_ion occupancy\nCs 0.8\nBDA 0.2\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: 0.8542\n_geometry.mu_octahedral: 0.5592\n\n_targets.band_gap_eV: 1.9\n_targets.T80_hours: 1000\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): 1.530 - 1.730\n- Minimum stability (T80, hours): 400\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_20460\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: -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: 1.63\n_targets.T80_hours: 500\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): 1.400 - 1.600\n- Minimum stability (T80, hours): 80\n- Initial efficiency (JV_default_PCE, %): 6.2\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_29112\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | 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: 100\n_initial.JV_default_PCE_percent: 6.2"}]} {"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): 1.482 - 1.682\n- Minimum stability (T80, hours): 384\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_13469\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: 1.582\n_targets.T80_hours: 480\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: FA, MA\n- Allowed B-site ions: Pb\n- Allowed X-site ions: I\n- Preferred perovskite dimensionality: 3D\n- Band gap window (eV): 1.460 - 1.660\n- Minimum stability (T80, hours): 48\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_22594\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: 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 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: 1.56\n_targets.T80_hours: 60\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): 1.490 - 1.690\n- Minimum stability (T80, hours): 38\n- Initial efficiency (JV_default_PCE, %): 18.1\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_7809\n_chemical_formula_sum: Cs0.05FA0.76MA0.19PbBr0.6I2.4\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: 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: 48\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): 267\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_30786\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: 334\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, %): 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_3461\n_chemical_formula_sum: MAPbI3\n_perovskite_dimension: 3D\n_stack_sequence: SLG | ITO | PTAA | 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: 20\n_initial.JV_default_PCE_percent: 17.2"}]}