[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, %): 14.3
- 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_13916
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: Textile | PEN | ITO | Au | Spiro-MeOTAD | Perovskite | PCBM-60 | SnO2-c | ITO | PEN
_film_thickness_nm: 250.0
_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: 5
_initial.JV_default_PCE_percent: 14.3


[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): 245
- Initial efficiency (JV_default_PCE, %): 4.1
- 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_14019
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PCBM-60 | Perovskite | Spiro-MeOTAD | MoO3 | Ag | MoO3
_film_thickness_nm: 50.0
_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: 307
_initial.JV_default_PCE_percent: 4.1


[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: Cs, FA, MA
- Allowed B-site ions: Pb
- Allowed X-site ions: Br, I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.440 - 1.640
- Minimum stability (T80, hours): 2
- Initial efficiency (JV_default_PCE, %): 20.9
- Soft geometry constraints: t in [0.93, 1.03], μ in [0.49, 0.59] (target t≈0.98, 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_43699
_chemical_formula_sum: Cs0.05FA0.91MA0.04PbBr0.15I2.85
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | NiO-np | MeO-2PACz | Perovskite | PAA | PCBM-60 | BCP | Ag
_film_thickness_nm: 690.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 80.0
_anneal_time_min: 2.0
_anneal_atmosphere: N2
_encapsulation: No

loop_
_site A_ion occupancy
FA 0.91
Cs 0.05
MA 0.04
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 0.95
Br 0.05

_geometry.t_goldschmidt: 0.9778
_geometry.mu_octahedral: 0.5439

_targets.band_gap_eV: 1.54
_targets.T80_hours: 3
_initial.JV_default_PCE_percent: 20.9


[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): 1.530 - 1.730
- Minimum stability (T80, hours): 400
- Initial efficiency (JV_default_PCE, %): 17.4
- 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_40369
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | Graphene oxide | PTFTS | 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: 17.4


[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): 1.450 - 1.650
- Minimum stability (T80, hours): 266
- Initial efficiency (JV_default_PCE, %): 17.2
- 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_29230
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | ZnO-c | Perovskite | CzPAF‐SBF | Au
_film_thickness_nm: 350.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 2.0
_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: 333
_initial.JV_default_PCE_percent: 17.2


[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): 24
- 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_23374
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | PEDOT:PSS | Perovskite | PCBM-60 | BCP | Ag
_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: 30
_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): 20
- 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_7850
_chemical_formula_sum: FAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | SnO2-c | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Evaporation
_anneal_temperature_C: -113.14999999999998
_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: 25
_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): 345
- 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_13055
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | NiO-mp | Perovskite | PCBM-60 | BCP | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: -173.14999999999998
_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: 432
_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: Cs
- Allowed B-site ions: Pb
- Allowed X-site ions: Br, I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.820 - 2.020
- Minimum stability (T80, hours): 825
- Initial efficiency (JV_default_PCE, %): 12.7
- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, 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_6217
_chemical_formula_sum: CsPbBrI2
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | P3Ct | Perovskite | PCBM-60 | C60 | BCP | Au
_film_thickness_nm: 300.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 25.0
_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 0.6667
Br 0.3333

_geometry.t_goldschmidt: 0.8545
_geometry.mu_octahedral: 0.5613

_targets.band_gap_eV: 1.92
_targets.T80_hours: 1032
_initial.JV_default_PCE_percent: 12.7


[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): 77
- Initial efficiency (JV_default_PCE, %): 10.7
- 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_554
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | SnO2-c | Perovskite | 4,4'-(5,10,11-Trihexyl-10,11-dihydro-5H-thieno[2′,3':4,5]pyrrolo [3,2-g]thieno[3,2-b][1,2,3]triazolo[4,5-e]indole-2,8-diyl)bis(N,N-bis(4- (hexyloxy)phenyl)aniline) | Au
_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: 97
_initial.JV_default_PCE_percent: 10.7


[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): 40
- Initial efficiency (JV_default_PCE, %): 10.1
- 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_41020
_chemical_formula_sum: MAPb1.0I3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | NiO | Perovskite | PCBM-60 | Ag
_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: 50
_initial.JV_default_PCE_percent: 10.1


[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): 1
- 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_31369
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: 300.0
_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: 1.6
_targets.T80_hours: 0
_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: 0D
- Band gap window (eV): 1.400 - 1.600
- Minimum stability (T80, hours): 13
- Initial efficiency (JV_default_PCE, %): 14.4
- 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_8426
_chemical_formula_sum: FAPbI3
_perovskite_dimension: 0D
_stack_sequence: SLG | ITO | SnO2-np | 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: Yes

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: 1.5
_targets.T80_hours: 17
_initial.JV_default_PCE_percent: 14.4


[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: Cs, FA, MA
- Allowed B-site ions: Pb
- Allowed X-site ions: Br, I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.630 - 1.830
- Minimum stability (T80, hours): 576
- Initial efficiency (JV_default_PCE, %): 18.7
- Soft geometry constraints: t in [0.91, 1.01], μ in [0.50, 0.60] (target t≈0.96, 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_26338
_chemical_formula_sum: Cs0.05FA0.49MA0.16PbBr0.51I2.49
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | SnO2-np | Perovskite | PBDTT | MoO3 | Ag
_film_thickness_nm: 500.0
_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 0.7
MA 0.2286
Cs 0.0714
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 0.83
Br 0.17

_geometry.t_goldschmidt: 0.9628
_geometry.mu_octahedral: 0.5511

_targets.band_gap_eV: 1.73
_targets.T80_hours: 720
_initial.JV_default_PCE_percent: 18.7


[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: Cs, FA, MA
- Allowed B-site ions: Pb
- Allowed X-site ions: Br, I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.440 - 1.640
- Minimum stability (T80, hours): 3
- Initial efficiency (JV_default_PCE, %): 17.6
- Soft geometry constraints: t in [0.93, 1.03], μ in [0.49, 0.59] (target t≈0.98, 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_43751
_chemical_formula_sum: Cs0.05FA0.91MA0.04PbBr0.15I2.85
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | NiO-np | MeO-2PACz | Perovskite | PCBM-60 | BCP | Ag
_film_thickness_nm: 690.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 80.0
_anneal_time_min: UNKNOWN
_anneal_atmosphere: N2
_encapsulation: No

loop_
_site A_ion occupancy
FA 0.91
Cs 0.05
MA 0.04
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 0.95
Br 0.05

_geometry.t_goldschmidt: 0.9778
_geometry.mu_octahedral: 0.5439

_targets.band_gap_eV: 1.54
_targets.T80_hours: 4
_initial.JV_default_PCE_percent: 17.6


[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): 1.510 - 1.710
- Minimum stability (T80, hours): 96
- Initial efficiency (JV_default_PCE, %): 13.8
- 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_40475
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | ZnO-c | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 60.0
_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: 1.61
_targets.T80_hours: 120
_initial.JV_default_PCE_percent: 13.8


[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: Cs
- Allowed B-site ions: Pb
- Allowed X-site ions: Br, I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.820 - 2.020
- Minimum stability (T80, hours): 1728
- Initial efficiency (JV_default_PCE, %): 12.0
- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, 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_6220
_chemical_formula_sum: CsPbBrI2
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | P3Ct | Perovskite | PCBM-60 | C60 | BCP | Au
_film_thickness_nm: 300.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 25.0
_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 0.6667
Br 0.3333

_geometry.t_goldschmidt: 0.8545
_geometry.mu_octahedral: 0.5613

_targets.band_gap_eV: 1.92
_targets.T80_hours: 2160
_initial.JV_default_PCE_percent: 12.0


[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: GABA, MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 2D
- Band gap window (eV): 1.440 - 1.640
- Minimum stability (T80, hours): 432
- 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_7817
_chemical_formula_sum: (GABA)0.1MA0.9PbI3
_perovskite_dimension: 2D
_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: 30.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
MA 0.9
GABA 0.1
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: 1.54
_targets.T80_hours: 540
_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): 32
- Initial efficiency (JV_default_PCE, %): 17.1
- 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_17117
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | SnO2-np | PCBA-60 | Perovskite | PTA | 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: 40
_initial.JV_default_PCE_percent: 17.1


[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: FA, MA
- Allowed B-site ions: Pb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.430 - 1.630
- Minimum stability (T80, hours): 192
- Initial efficiency (JV_default_PCE, %): 17.7
- Soft geometry constraints: t in [0.93, 1.03], μ in [0.49, 0.59] (target t≈0.98, 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_37372
_chemical_formula_sum: FA0.88MA0.12PbI3
_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: -123.14999999999998
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
FA 0.88
MA 0.12
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9776
_geometry.mu_octahedral: 0.5409

_targets.band_gap_eV: 1.53
_targets.T80_hours: 240
_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: Cs, FA, MA
- Allowed B-site ions: Pb
- Allowed X-site ions: Br, I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.510 - 1.710
- Minimum stability (T80, hours): 356
- Initial efficiency (JV_default_PCE, %): 15.3
- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, 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_29148
_chemical_formula_sum: Cs0.08FA0.78MA0.14PbBr0.42I2.58
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: 500.0
_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 0.78
MA 0.14
Cs 0.08
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 0.86
Br 0.14

_geometry.t_goldschmidt: 0.9678
_geometry.mu_octahedral: 0.5493

_targets.band_gap_eV: 1.61
_targets.T80_hours: 445
_initial.JV_default_PCE_percent: 15.3


[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): 57
- Initial efficiency (JV_default_PCE, %): 18.5
- 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_8701
_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: 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: 72
_initial.JV_default_PCE_percent: 18.5


[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: 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): 153
- Initial efficiency (JV_default_PCE, %): 7.3
- 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_16503
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | Perovskite | Spiro-MeOTAD | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 60.0
_anneal_time_min: 90.0
_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: 192
_initial.JV_default_PCE_percent: 7.3


[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, %): 17.4
- 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_19502
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | KH570 | 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: 1
_initial.JV_default_PCE_percent: 17.4


[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): 32
- 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_6068
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | ZnO-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: 400.0
_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: 40
_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): 160
- Initial efficiency (JV_default_PCE, %): 18.3
- 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_18909
_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: 85.0
_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: 18.3


[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): 268
- Initial efficiency (JV_default_PCE, %): 18.4
- 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_27108
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | P3CT-Na | Perovskite | IDT6CN-TM | 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: 336
_initial.JV_default_PCE_percent: 18.4


[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): 1344
- Initial efficiency (JV_default_PCE, %): 7.2
- 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_1858
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | Ag | ITO | Ag
_film_thickness_nm: 120.0
_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: 1680
_initial.JV_default_PCE_percent: 7.2


[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): 176
- 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_30788
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | NiMgLiO | 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: 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: 220
_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, MA
- Allowed B-site ions: Pb, Sn
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.100 - 1.300
- Minimum stability (T80, hours): 80
- Initial efficiency (JV_default_PCE, %): 5.7
- Soft geometry constraints: t in [0.90, 1.00], μ in [0.49, 0.59] (target t≈0.95, 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_22292
_chemical_formula_sum: FA0.5MA0.5Pb0.5Sn0.5I3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | SnO2-np | Perovskite | P3HT | MoO3 | Ag
_film_thickness_nm: 500.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: UNKNOWN
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
FA 0.5
MA 0.5
loop_
_site B_ion occupancy
Pb 0.5
Sn 0.5
loop_
_site X_ion occupancy
I 1.0

_geometry.t_goldschmidt: 0.9505
_geometry.mu_octahedral: 0.5386

_targets.band_gap_eV: 1.2
_targets.T80_hours: 100
_initial.JV_default_PCE_percent: 5.7


[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): 40
- 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_31432
_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: 51
_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, FA, MA
- Allowed B-site ions: Pb, Sn
- Allowed X-site ions: Br, I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.210 - 1.410
- Minimum stability (T80, hours): 16
- Initial efficiency (JV_default_PCE, %): 10.8
- 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_2214
_chemical_formula_sum: Cs0.2FA0.66MA0.14Pb0.5Sn0.5Br0.5I2.5
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PEDOT:PSS | Perovskite | PCBM-60 | C60 | BCP | Ag
_film_thickness_nm: 450.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
FA 0.66
Cs 0.2
MA 0.14
loop_
_site B_ion occupancy
Pb 0.5
Sn 0.5
loop_
_site X_ion occupancy
I 0.8333
Br 0.1667

_geometry.t_goldschmidt: 0.9533
_geometry.mu_octahedral: 0.5486

_targets.band_gap_eV: 1.31
_targets.T80_hours: 20
_initial.JV_default_PCE_percent: 10.8


[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): 1.520 - 1.720
- Minimum stability (T80, hours): 138
- 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_40556
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | 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: N2
_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: 1.62
_targets.T80_hours: 173
_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, Sb
- Allowed X-site ions: I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.400 - 1.600
- Minimum stability (T80, hours): 72
- Initial efficiency (JV_default_PCE, %): 12.6
- 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_32957
_chemical_formula_sum: MAPb0.98Sb0.02I3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | Perovskite | Spiro-MeOTAD | 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 0.98
Sb 0.02
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: 90
_initial.JV_default_PCE_percent: 12.6


[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: BA, FA, MA
- Allowed B-site ions: Pb
- Allowed X-site ions: Br, I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.490 - 1.690
- Minimum stability (T80, hours): 10
- Initial efficiency (JV_default_PCE, %): 19.7
- Soft geometry constraints: t in [0.93, 1.03], μ in [0.49, 0.59] (target t≈0.98, 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_32551
_chemical_formula_sum: FA0.85MA0.15PbBr0.45I2.55 | BAFAPbI4
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: 400.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: UNKNOWN
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
FA 0.6167
BA 0.3333
MA 0.05
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 0.9357
Br 0.0643

_geometry.t_goldschmidt: 0.9822
_geometry.mu_octahedral: 0.5447

_targets.band_gap_eV: 1.59
_targets.T80_hours: 12
_initial.JV_default_PCE_percent: 19.7


[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): 4
- Initial efficiency (JV_default_PCE, %): 13.7
- 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_16346
_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: 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: 5
_initial.JV_default_PCE_percent: 13.7


[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): 104
- 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_37133
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | 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: 130
_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): 2304
- Initial efficiency (JV_default_PCE, %): 7.5
- 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_16886
_chemical_formula_sum: FAPbI3
_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: 150.0
_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: 2880
_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: 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): 232
- Initial efficiency (JV_default_PCE, %): 19.1
- 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_7867
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PolyTPD | Perovskite | PCBM-60 | Zr(acac)4 | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: -173.14999999999998
_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: 290
_initial.JV_default_PCE_percent: 19.1


[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): 1.486 - 1.686
- Minimum stability (T80, hours): 4
- Initial efficiency (JV_default_PCE, %): 18.7
- 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_21813
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | NiO-np | Perovskite | C60; PCBM-60 | Zr(acac)4 | Cu
_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: 1.586
_targets.T80_hours: 5
_initial.JV_default_PCE_percent: 18.7


[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): 272
- 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_3807
_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: 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: 340
_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): 1.490 - 1.690
- Minimum stability (T80, hours): 200
- Initial efficiency (JV_default_PCE, %): 17.5
- 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_40432
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: 515.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 110.0
_anneal_time_min: 30.0
_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: 1.59
_targets.T80_hours: 250
_initial.JV_default_PCE_percent: 17.5


[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: 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): 80
- 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_24273
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: 400.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 85.0
_anneal_time_min: 40.0
_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: 100
_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): 2
- 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_7334
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: -173.14999999999998
_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: 3
_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: 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): 249
- Initial efficiency (JV_default_PCE, %): 17.2
- 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_7332
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | Spiro-MeOTAD | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: -173.14999999999998
_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: 312
_initial.JV_default_PCE_percent: 17.2


[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): 1120
- 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_4022
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | SnO2-np | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: 350.0
_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: 1400
_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): 72
- Initial efficiency (JV_default_PCE, %): 4.1
- 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_31538
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | Perovskite | Spiro-MeOTAD | Ag
_film_thickness_nm: 400.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 95.0
_anneal_time_min: 90.0
_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: 91
_initial.JV_default_PCE_percent: 4.1


[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: Cs
- Allowed B-site ions: Pb
- Allowed X-site ions: Br, I
- Preferred perovskite dimensionality: 3D
- Band gap window (eV): 1.800 - 2.000
- Minimum stability (T80, hours): 3
- Initial efficiency (JV_default_PCE, %): nan
- Soft geometry constraints: t in [0.85, 0.90], μ in [0.51, 0.61] (target t≈0.85, 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_28395
_chemical_formula_sum: CsPbBrI2
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | Perovskite | PTAA | Au
_film_thickness_nm: 300.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 300.0
_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 0.6667
Br 0.3333

_geometry.t_goldschmidt: 0.8545
_geometry.mu_octahedral: 0.5613

_targets.band_gap_eV: 1.9
_targets.T80_hours: 4
_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): 192
- 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_31517
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Perovskite | 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: 240
_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, 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): 4
- Initial efficiency (JV_default_PCE, %): 7.2
- Soft geometry constraints: t in [0.92, 1.02], μ in [0.50, 0.60] (target t≈0.97, 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_32643
_chemical_formula_sum: Cs0.05FA0.81MA0.14PbBr0.45I2.55
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | ZnO-c | Perovskite | Spiro-MeOTAD | Au
_film_thickness_nm: 400.0
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 10.0
_anneal_atmosphere: UNKNOWN
_encapsulation: No

loop_
_site A_ion occupancy
FA 0.81
MA 0.14
Cs 0.05
loop_
_site B_ion occupancy
Pb 1.0
loop_
_site X_ion occupancy
I 0.85
Br 0.15

_geometry.t_goldschmidt: 0.9721
_geometry.mu_octahedral: 0.5499

_targets.band_gap_eV: 1.6
_targets.T80_hours: 5
_initial.JV_default_PCE_percent: 7.2


[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): 240
- Initial efficiency (JV_default_PCE, %): 10.3
- 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_17093
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | TiO2-c | TiO2-mp | Al2O3-mp | Perovskite | Carbon; WO3-np
_film_thickness_nm: UNKNOWN
_deposition_procedure: Drop-Infiltration
_anneal_temperature_C: 50.0
_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: 300
_initial.JV_default_PCE_percent: 10.3


[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): 160
- 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_34684
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: PEN | ITO | NiO-c | Perovskite | PCBM-60 | BCP | Ag
_film_thickness_nm: UNKNOWN
_deposition_procedure: Spin-coating
_anneal_temperature_C: 100.0
_anneal_time_min: 2.0
_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: 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): 640
- Initial efficiency (JV_default_PCE, %): 20.6
- 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_14659
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | ITO | PTAA | MoS2 | 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: 800
_initial.JV_default_PCE_percent: 20.6


[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): 1200
- Initial efficiency (JV_default_PCE, %): 15.1
- 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_25389
_chemical_formula_sum: MAPbI3
_perovskite_dimension: 3D
_stack_sequence: SLG | FTO | NiO-c | Perovskite | PCBM-60 | BCP | Ag
_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: 1500
_initial.JV_default_PCE_percent: 15.1