[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.490 - 1.690
- Minimum stability (T80, hours): 4
- Initial efficiency (JV_default_PCE, %): nan
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_13365
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: -203.14999999999998
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.59
_targets.T80_hours: 6
_initial.JV_default_PCE_percent: nan


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.490 - 1.690
- Minimum stability (T80, hours): 240
- Initial efficiency (JV_default_PCE, %): 12.4
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_28977
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Al2O3-mp | Perovskite | Carbon
_film_thickness_nm: UNKNOWN
_deposition_procedure: Drop-Infiltration
_anneal_temperature_C: 70.0
_anneal_time_min: 15.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.59
_targets.T80_hours: 300
_initial.JV_default_PCE_percent: 12.4


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 400
- Initial efficiency (JV_default_PCE, %): 16.1
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_3770
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 500
_initial.JV_default_PCE_percent: 16.1


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 108
- Initial efficiency (JV_default_PCE, %): 14.0
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_28375
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Al
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 135
_initial.JV_default_PCE_percent: 14.0


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 760
- Initial efficiency (JV_default_PCE, %): 17.9
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_26889
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | 2-((5-(4-(2-ethylhexyl)-4H-dithieno[3,2-b:2′,3′-d]pyrrol-2-yl) thiophen-2-yl)methylene) malononitrile | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 950
_initial.JV_default_PCE_percent: 17.9


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 64
- Initial efficiency (JV_default_PCE, %): 14.1
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_21952
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | ZnO-c | C-PCBSD | Perovskite | PBTTT-14 | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: -203.14999999999998
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 80
_initial.JV_default_PCE_percent: 14.1


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 4
- Initial efficiency (JV_default_PCE, %): 15.9
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_25569
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 40.0
_anneal_atmosphere: UNKNOWN
_encapsulation: Yes

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 5
_initial.JV_default_PCE_percent: 15.9


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 400
- Initial efficiency (JV_default_PCE, %): 17.7
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_21882
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | SrGeO3 | Perovskite | Spiro-MeOTAD | MoO3 | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 500
_initial.JV_default_PCE_percent: 17.7


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.495 - 1.695
- Minimum stability (T80, hours): 344
- Initial efficiency (JV_default_PCE, %): 10.0
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_31060
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-np | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 140.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.595
_targets.T80_hours: 430
_initial.JV_default_PCE_percent: 10.0


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 31
- Initial efficiency (JV_default_PCE, %): 14.2
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_21965
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Al
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 70.0
_anneal_time_min: 60.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 39
_initial.JV_default_PCE_percent: 14.2


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 160
- Initial efficiency (JV_default_PCE, %): nan
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_5680
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | Perovskite | H101 | Au
_film_thickness_nm: 240.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 95.0
_anneal_time_min: 120.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 200
_initial.JV_default_PCE_percent: nan


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 57
- Initial efficiency (JV_default_PCE, %): 16.6
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_34278
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 30.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 72
_initial.JV_default_PCE_percent: 16.6


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.450 - 1.650
- Minimum stability (T80, hours): 124
- Initial efficiency (JV_default_PCE, %): 15.9
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_29084
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | TiO2-c | Perovskite | SAF‐OMe | Ag
_film_thickness_nm: 250.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 25.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.55
_targets.T80_hours: 156
_initial.JV_default_PCE_percent: 15.9


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 3
- Initial efficiency (JV_default_PCE, %): 12.2
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_30790
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 105.0
_anneal_time_min: 60.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 4
_initial.JV_default_PCE_percent: 12.2


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 160
- Initial efficiency (JV_default_PCE, %): 16.6
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_4743
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | P3CT-Na | Perovskite | PCBM-60 | BCP | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 60.0
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 200
_initial.JV_default_PCE_percent: 16.6


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.490 - 1.690
- Minimum stability (T80, hours): 1840
- Initial efficiency (JV_default_PCE, %): 10.9
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_7625
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: 380.0
_deposition_procedure: Blade-coating
_anneal_temperature_C: -173.14999999999998
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: Yes

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.59
_targets.T80_hours: 2300
_initial.JV_default_PCE_percent: 10.9


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 136
- Initial efficiency (JV_default_PCE, %): 16.3
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_36408
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | PFN | Al
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: Yes

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 171
_initial.JV_default_PCE_percent: 16.3


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.400 - 1.600
- Minimum stability (T80, hours): 3
- Initial efficiency (JV_default_PCE, %): 16.1
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_24081
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: Y2O3:Eu3 | Au-np | SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 70.0
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.5
_targets.T80_hours: 3
_initial.JV_default_PCE_percent: 16.1


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: Br, I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.690 - 1.890
- Minimum stability (T80, hours): 520
- Initial efficiency (JV_default_PCE, %): nan
- Soft geometry constraints: t in [0.87, 0.97], μ in [0.51, 0.61] (target t≈0.92, μ≈0.56)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_14540
_chemical_formula_sum: MAPbBrI2
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | NiO-c | Perovskite | PCBM-60 | BCP | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 15.0
_anneal_atmosphere: UNKNOWN
_encapsulation: Yes

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 0.6667
Br 0.3333

_geometry.t_goldschmidt: 0.9165
_geometry.mu_octahedral: 0.5613

_targets.band_gap_eV: 1.79
_targets.T80_hours: 650
_initial.JV_default_PCE_percent: nan


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.590 - 1.790
- Minimum stability (T80, hours): 134
- Initial efficiency (JV_default_PCE, %): 14.6
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_2786
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 60.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.69
_targets.T80_hours: 168
_initial.JV_default_PCE_percent: 14.6


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 576
- Initial efficiency (JV_default_PCE, %): nan
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_5412
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: air
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 720
_initial.JV_default_PCE_percent: nan


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 100
- Initial efficiency (JV_default_PCE, %): nan
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_31518
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Carbon
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 80.0
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 126
_initial.JV_default_PCE_percent: nan


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: FA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.380 - 1.580
- Minimum stability (T80, hours): 400
- Initial efficiency (JV_default_PCE, %): nan
- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_5845
_chemical_formula_sum: FAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | TiO2-np | Perovskite | Spiro-MeOTAD | MoO3 | Ag
_film_thickness_nm: 400.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 70.0
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
FA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9866
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.48
_targets.T80_hours: 500
_initial.JV_default_PCE_percent: nan


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 134
- Initial efficiency (JV_default_PCE, %): 11.6
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_25556
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 70.0
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 168
_initial.JV_default_PCE_percent: 11.6


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.550 - 1.750
- Minimum stability (T80, hours): 40
- Initial efficiency (JV_default_PCE, %): 5.8
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_32875
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | LiF | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.65
_targets.T80_hours: 50
_initial.JV_default_PCE_percent: 5.8


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 600
- Initial efficiency (JV_default_PCE, %): 13.9
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_12783
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: UNKNOWN
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 750
_initial.JV_default_PCE_percent: 13.9


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: BA, MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 2D
- Band gap window (eV): 1.560 - 1.760
- Minimum stability (T80, hours): 1760
- Initial efficiency (JV_default_PCE, %): nan
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_8750
_chemical_formula_sum: BA2MA3Pb4I13
_perovskite_dimension: 2D
_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | Al
_film_thickness_nm: 230.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 150.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: Yes

loop_
_site A_ion occupancy
MA 0.6
BA 0.4
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.66
_targets.T80_hours: 2200
_initial.JV_default_PCE_percent: nan


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 258
- Initial efficiency (JV_default_PCE, %): 9.1
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_14017
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PCBM-60 | Perovskite | Spiro-MeOTAD | MoO3 | Ag | MoO3
_film_thickness_nm: 138.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 323
_initial.JV_default_PCE_percent: 9.1


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.490 - 1.690
- Minimum stability (T80, hours): 1152
- Initial efficiency (JV_default_PCE, %): 10.9
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_13125
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | FU7 | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 3.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.59
_targets.T80_hours: 1440
_initial.JV_default_PCE_percent: 10.9


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 800
- Initial efficiency (JV_default_PCE, %): 19.2
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_3397
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: 300.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 1000
_initial.JV_default_PCE_percent: 19.2


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 16
- Initial efficiency (JV_default_PCE, %): 12.5
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_32398
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: 250.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 90.0
_anneal_time_min: 60.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 20
_initial.JV_default_PCE_percent: 12.5


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: FA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.380 - 1.580
- Minimum stability (T80, hours): 384
- Initial efficiency (JV_default_PCE, %): 8.3
- Soft geometry constraints: t in [0.94, 1.04], μ in [0.49, 0.59] (target t≈0.99, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_36107
_chemical_formula_sum: FAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | SnO2-np | PCBM-60 | Perovskite | Selenium | Au
_film_thickness_nm: 700.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 60.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
FA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9866
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.48
_targets.T80_hours: 480
_initial.JV_default_PCE_percent: 8.3


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 140
- Initial efficiency (JV_default_PCE, %): nan
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_37879
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: PEN | ITO | NiO-c | Perovskite | PCBM-60 | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: UNKNOWN
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 175
_initial.JV_default_PCE_percent: nan


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 116
- Initial efficiency (JV_default_PCE, %): nan
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_31434
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 60.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 145
_initial.JV_default_PCE_percent: nan


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.400 - 1.600
- Minimum stability (T80, hours): 67
- Initial efficiency (JV_default_PCE, %): 13.9
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_38694
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PEDOT:PSS | PEI | Perovskite | PCBM-60 | BCP | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: ar
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.5
_targets.T80_hours: 84
_initial.JV_default_PCE_percent: 13.9


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 64
- Initial efficiency (JV_default_PCE, %): 18.1
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_14658
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PTAA | Perovskite | PCBM-60 | BCP | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 20.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 80
_initial.JV_default_PCE_percent: 18.1


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 75
- Initial efficiency (JV_default_PCE, %): 5.8
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_552
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | SnO2-c | Perovskite | 4,4'-((2-Hexyl-2H-benzo[d][1,2,3]triazole-4,7-diyl)bis(thiophene5,2-diyl))bis(N,N-bis(4-(hexyloxy)phenyl)aniline) | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: UNKNOWN
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 94
_initial.JV_default_PCE_percent: 5.8


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.400 - 1.600
- Minimum stability (T80, hours): 46
- Initial efficiency (JV_default_PCE, %): 7.5
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_18832
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 80.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.5
_targets.T80_hours: 58
_initial.JV_default_PCE_percent: 7.5


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: Cs, FA
- Allowed B-site ions: Pb
- Allowed X-site ions: Br, I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 712
- Initial efficiency (JV_default_PCE, %): 20.0
- Soft geometry constraints: t in [0.92, 1.02], μ in [0.49, 0.59] (target t≈0.97, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_7396
_chemical_formula_sum: Cs0.15FA0.85PbBr0.12I2.88
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | NiO-c | CuGaO2 | Perovskite | PCBM-60 | BCP | Ag
_film_thickness_nm: 600.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 20.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
FA 0.85
Cs 0.15
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 0.96
Br 0.04

_geometry.t_goldschmidt: 0.9670
_geometry.mu_octahedral: 0.5433

_targets.band_gap_eV: 1.6
_targets.T80_hours: 890
_initial.JV_default_PCE_percent: 20.0


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 32
- Initial efficiency (JV_default_PCE, %): 6.8
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_12831
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | C60 | BCP | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 70.0
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 40
_initial.JV_default_PCE_percent: 6.8


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.410 - 1.610
- Minimum stability (T80, hours): 40
- Initial efficiency (JV_default_PCE, %): 18.6
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_12686
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | TiO2-c | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.51
_targets.T80_hours: 50
_initial.JV_default_PCE_percent: 18.6


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 225
- Initial efficiency (JV_default_PCE, %): 18.8
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_31973
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: -223.14999999999998
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 282
_initial.JV_default_PCE_percent: 18.8


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: FA, MA
- Allowed B-site ions: Pb
- Allowed X-site ions: Br, I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 1
- Initial efficiency (JV_default_PCE, %): 20.8
- Soft geometry constraints: t in [0.93, 1.03], μ in [0.50, 0.60] (target t≈0.98, μ≈0.55)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_2779
_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | X55 | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 90.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
FA 0.85
MA 0.15
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 0.85
Br 0.15

_geometry.t_goldschmidt: 0.9782
_geometry.mu_octahedral: 0.5499

_targets.band_gap_eV: 1.6
_targets.T80_hours: 1
_initial.JV_default_PCE_percent: 20.8


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 464
- Initial efficiency (JV_default_PCE, %): 15.2
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_9591
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | Oxo-Graphene | Perovskite | PCBM-60 | ZnO-np | Al
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 580
_initial.JV_default_PCE_percent: 15.2


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 306
- Initial efficiency (JV_default_PCE, %): 3.9
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_14020
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PCBM-60 | Perovskite | Spiro-MeOTAD | MoO3 | Ag | MoO3
_film_thickness_nm: 45.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 383
_initial.JV_default_PCE_percent: 3.9


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 19
- Initial efficiency (JV_default_PCE, %): 17.3
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_19498
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 5.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 24
_initial.JV_default_PCE_percent: 17.3


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 1
- Initial efficiency (JV_default_PCE, %): 13.6
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_31400
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | PEDOT:PSS | ITO | Perovskite | PCBM-60 | Al
_film_thickness_nm: 340.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: UNKNOWN
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 0
_initial.JV_default_PCE_percent: 13.6


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 400
- Initial efficiency (JV_default_PCE, %): 11.7
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_6272
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: PES | Ti | Graphene | NiO-c | Perovskite | PCBM-60 | AZO | Ag | AZO
_film_thickness_nm: 300.0
_deposition_procedure: Cvd
_anneal_temperature_C: 100.0
_anneal_time_min: 60.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 500
_initial.JV_default_PCE_percent: 11.7


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 883
- Initial efficiency (JV_default_PCE, %): nan
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_15068
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: PEN | ITO | SnO2-np | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: 330.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 80.0
_anneal_time_min: 30.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 1104
_initial.JV_default_PCE_percent: nan


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.530 - 1.730
- Minimum stability (T80, hours): 400
- Initial efficiency (JV_default_PCE, %): 14.9
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_40367
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | Graphene oxide | Perovskite | PCBM-60 | BCP | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 20.0
_anneal_atmosphere: N2
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.63
_targets.T80_hours: 500
_initial.JV_default_PCE_percent: 14.9


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: Cs, FA
- Allowed B-site ions: Pb
- Allowed X-site ions: Br, I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.470 - 1.670
- Minimum stability (T80, hours): 600
- Initial efficiency (JV_default_PCE, %): 16.7
- Soft geometry constraints: t in [0.90, 1.00], μ in [0.50, 0.60] (target t≈0.95, μ≈0.55)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_9967
_chemical_formula_sum: Cs0.25FA0.75PbBr0.3I2.7
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | NiO-c | CuGaO2-c | Perovskite | PCBM-60 | BCP | Ag
_film_thickness_nm: 600.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 20.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
FA 0.75
Cs 0.25
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 0.9
Br 0.1

_geometry.t_goldschmidt: 0.9545
_geometry.mu_octahedral: 0.5469

_targets.band_gap_eV: 1.57
_targets.T80_hours: 750
_initial.JV_default_PCE_percent: 16.7


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 6
- Initial efficiency (JV_default_PCE, %): nan
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_30768
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PEI | PCBM-60 | Perovskite | PTAA | MoO3 | Au
_film_thickness_nm: 350.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 7
_initial.JV_default_PCE_percent: nan


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: Cs
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 0D
- Band gap window (eV): 1.670 - 1.870
- Minimum stability (T80, hours): 99
- Initial efficiency (JV_default_PCE, %): 12.3
- Soft geometry constraints: t in [0.85, 0.90], μ in [0.49, 0.59] (target t≈0.85, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_14721
_chemical_formula_sum: CsPbI3
_perovskite_dimension: 0D
_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PTB7 | MoO3 | Ag
_film_thickness_nm: 300.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: UNKNOWN
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
Cs 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.8510
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.77
_targets.T80_hours: 124
_initial.JV_default_PCE_percent: 12.3


[User]
You are a materials design assistant. Produce a CIF-LITE block that encodes a halide perovskite candidate meeting the constraints.

Constraints:
- Allowed A-site ions: MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.500 - 1.700
- Minimum stability (T80, hours): 33
- Initial efficiency (JV_default_PCE, %): 8.0
- Soft geometry constraints: t in [0.86, 0.96], μ in [0.49, 0.59] (target t≈0.91, μ≈0.54)
- Notes: Prefer processing similar to exemplars. Use LONG composition strings.

Return only this block:

# CIF-LITE v1
data_id: <free text label>
_chemical_formula_sum: <LONG composition string>
_perovskite_dimension: <3D|2D|2D3D|UNKNOWN>
_stack_sequence: <free text or UNKNOWN>
_film_thickness_nm: <number or UNKNOWN>
_deposition_procedure: <spin|blade|evap|spray|inkjet|UNKNOWN>
_anneal_temperature_C: <number or UNKNOWN>
_anneal_time_min: <number or UNKNOWN>
_anneal_atmosphere: <air|N2|vacuum|solvent_vapor|UNKNOWN>
_encapsulation: <Yes|No|UNKNOWN>

loop_
_site A_ion occupancy
<A_LOOP_ROWS>
loop_
_site B_ion occupancy
<B_LOOP_ROWS>
loop_
_site X_ion occupancy
<X_LOOP_ROWS>

_targets.band_gap_eV: <PREDICTED_Eg>
_targets.T80_hours: <PREDICTED_T80>

[Assistant]
# CIF-LITE v1
data_id: PD_31398
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 65.0
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: Yes

loop_
_site A_ion occupancy
MA 1.0
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9115
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.6
_targets.T80_hours: 42
_initial.JV_default_PCE_percent: 8.0