# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37c5f764-8583-4ef0-b8a8-1dc5c9b581ae/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for P2Pb3S8 / P2_13 (198) / materials id 28140](https://mdr.nims.go.jp/datasets/7a348a52-f6e5-401e-805a-bd2d8145b327)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.836389820000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.836389820000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.836389820000001 ] # c  points:  - symbol: P  # 1    coordinates: [  0.151532270000000,  0.348467730000000,  0.651532270000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.348467730000000,  0.651532270000000,  0.151532270000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.651532270000000,  0.151532270000000,  0.348467730000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.848467730000000,  0.848467730000000,  0.848467730000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.427452170000000,  0.072547830000000,  0.927452170000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.072547830000000,  0.927452170000000,  0.427452170000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.927452170000000,  0.427452170000000,  0.072547830000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.572547830000000,  0.572547830000000,  0.572547830000000 ]    mass: 30.973762  - symbol: S  # 9    coordinates: [  0.450277540000000,  0.728045880000000,  0.292240700000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.049722460000000,  0.271954120000000,  0.792240700000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.271954120000000,  0.792240700000000,  0.049722460000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.792240700000000,  0.049722460000000,  0.271954120000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.771954120000000,  0.707759300000000,  0.950277540000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.950277540000000,  0.771954120000000,  0.707759300000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.228045880000000,  0.207759300000000,  0.549722460000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.728045880000000,  0.292240700000000,  0.450277540000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.549722460000000,  0.228045880000000,  0.207759300000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.292240700000000,  0.450277540000000,  0.728045880000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.207759300000000,  0.549722460000000,  0.228045880000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.707759300000000,  0.950277540000000,  0.771954120000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.461672820000000,  0.461672820000000,  0.461672820000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.038327180000000,  0.538327180000000,  0.961672820000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.961672820000000,  0.038327180000000,  0.538327180000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.538327180000000,  0.961672820000000,  0.038327180000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.957186280000000,  0.957186280000000,  0.957186280000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.542813720000000,  0.042813720000000,  0.457186280000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.457186280000000,  0.542813720000000,  0.042813720000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.042813720000000,  0.457186280000000,  0.542813720000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.089948630000000,  0.005554230000000,  0.256462050000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.256462050000000,  0.089948630000000,  0.005554230000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.005554230000000,  0.256462050000000,  0.089948630000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.494445770000000,  0.743537950000000,  0.589948630000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.756462050000000,  0.410051370000000,  0.994445770000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.994445770000000,  0.756462050000000,  0.410051370000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.243537950000000,  0.910051370000000,  0.505554230000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.743537950000000,  0.589948630000000,  0.494445770000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.505554230000000,  0.243537950000000,  0.910051370000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.589948630000000,  0.494445770000000,  0.743537950000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.910051370000000,  0.505554230000000,  0.243537950000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.410051370000000,  0.994445770000000,  0.756462050000000 ]    mass: 32.065000  - symbol: Pb # 41    coordinates: [  0.026700020000000,  0.743266380000000,  0.138759580000000 ]    mass: 207.200000  - symbol: Pb # 42    coordinates: [  0.526700020000000,  0.756733620000000,  0.861240420000000 ]    mass: 207.200000  - symbol: Pb # 43    coordinates: [  0.973299980000000,  0.243266380000000,  0.361240420000000 ]    mass: 207.200000  - symbol: Pb # 44    coordinates: [  0.756733620000000,  0.861240420000000,  0.526700020000000 ]    mass: 207.200000  - symbol: Pb # 45    coordinates: [  0.361240420000000,  0.973299980000000,  0.243266380000000 ]    mass: 207.200000  - symbol: Pb # 46    coordinates: [  0.861240420000000,  0.526700020000000,  0.756733620000000 ]    mass: 207.200000  - symbol: Pb # 47    coordinates: [  0.743266380000000,  0.138759580000000,  0.026700020000000 ]    mass: 207.200000  - symbol: Pb # 48    coordinates: [  0.138759580000000,  0.026700020000000,  0.743266380000000 ]    mass: 207.200000  - symbol: Pb # 49    coordinates: [  0.243266380000000,  0.361240420000000,  0.973299980000000 ]    mass: 207.200000  - symbol: Pb # 50    coordinates: [  0.256733620000000,  0.638759580000000,  0.473299980000000 ]    mass: 207.200000  - symbol: Pb # 51    coordinates: [  0.638759580000000,  0.473299980000000,  0.256733620000000 ]    mass: 207.200000  - symbol: Pb # 52    coordinates: [  0.473299980000000,  0.256733620000000,  0.638759580000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.092281656216757,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.092281656216757,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.092281656216757 ] # c*unit_cell:  lattice:  - [    10.836389820000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.836389820000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.836389820000001 ] # c  points:  - symbol: P  # 1    coordinates: [  0.151532270000000,  0.348467730000000,  0.651532270000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.348467730000000,  0.651532270000000,  0.151532270000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.651532270000000,  0.151532270000000,  0.348467730000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.848467730000000,  0.848467730000000,  0.848467730000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.427452170000000,  0.072547830000000,  0.927452170000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.072547830000000,  0.927452170000000,  0.427452170000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.927452170000000,  0.427452170000000,  0.072547830000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.572547830000000,  0.572547830000000,  0.572547830000000 ]    mass: 30.973762    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.450277540000000,  0.728045880000000,  0.292240700000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.049722460000000,  0.271954120000000,  0.792240700000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.271954120000000,  0.792240700000000,  0.049722460000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.792240700000000,  0.049722460000000,  0.271954120000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.771954120000000,  0.707759300000000,  0.950277540000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.950277540000000,  0.771954120000000,  0.707759300000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.228045880000000,  0.207759300000000,  0.549722460000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.728045880000000,  0.292240700000000,  0.450277540000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.549722460000000,  0.228045880000000,  0.207759300000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.292240700000000,  0.450277540000000,  0.728045880000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.207759300000000,  0.549722460000000,  0.228045880000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.707759300000000,  0.950277540000000,  0.771954120000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.461672820000000,  0.461672820000000,  0.461672820000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.038327180000000,  0.538327180000000,  0.961672820000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.961672820000000,  0.038327180000000,  0.538327180000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.538327180000000,  0.961672820000000,  0.038327180000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.957186280000000,  0.957186280000000,  0.957186280000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.542813720000000,  0.042813720000000,  0.457186280000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.457186280000000,  0.542813720000000,  0.042813720000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.042813720000000,  0.457186280000000,  0.542813720000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.089948630000000,  0.005554230000000,  0.256462050000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.256462050000000,  0.089948630000000,  0.005554230000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.005554230000000,  0.256462050000000,  0.089948630000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.494445770000000,  0.743537950000000,  0.589948630000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.756462050000000,  0.410051370000000,  0.994445770000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.994445770000000,  0.756462050000000,  0.410051370000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.243537950000000,  0.910051370000000,  0.505554230000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.743537950000000,  0.589948630000000,  0.494445770000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.505554230000000,  0.243537950000000,  0.910051370000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.589948630000000,  0.494445770000000,  0.743537950000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.910051370000000,  0.505554230000000,  0.243537950000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.410051370000000,  0.994445770000000,  0.756462050000000 ]    mass: 32.065000    reduced_to: 40  - symbol: Pb # 41    coordinates: [  0.026700020000000,  0.743266380000000,  0.138759580000000 ]    mass: 207.200000    reduced_to: 41  - symbol: Pb # 42    coordinates: [  0.526700020000000,  0.756733620000000,  0.861240420000000 ]    mass: 207.200000    reduced_to: 42  - symbol: Pb # 43    coordinates: [  0.973299980000000,  0.243266380000000,  0.361240420000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 44    coordinates: [  0.756733620000000,  0.861240420000000,  0.526700020000000 ]    mass: 207.200000    reduced_to: 44  - symbol: Pb # 45    coordinates: [  0.361240420000000,  0.973299980000000,  0.243266380000000 ]    mass: 207.200000    reduced_to: 45  - symbol: Pb # 46    coordinates: [  0.861240420000000,  0.526700020000000,  0.756733620000000 ]    mass: 207.200000    reduced_to: 46  - symbol: Pb # 47    coordinates: [  0.743266380000000,  0.138759580000000,  0.026700020000000 ]    mass: 207.200000    reduced_to: 47  - symbol: Pb # 48    coordinates: [  0.138759580000000,  0.026700020000000,  0.743266380000000 ]    mass: 207.200000    reduced_to: 48  - symbol: Pb # 49    coordinates: [  0.243266380000000,  0.361240420000000,  0.973299980000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 50    coordinates: [  0.256733620000000,  0.638759580000000,  0.473299980000000 ]    mass: 207.200000    reduced_to: 50  - symbol: Pb # 51    coordinates: [  0.638759580000000,  0.473299980000000,  0.256733620000000 ]    mass: 207.200000    reduced_to: 51  - symbol: Pb # 52    coordinates: [  0.473299980000000,  0.256733620000000,  0.638759580000000 ]    mass: 207.200000    reduced_to: 52supercell:  lattice:  - [    10.836389820000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.836389820000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.836389820000001 ] # c  points:  - symbol: P  # 1    coordinates: [  0.151532270000000,  0.348467730000000,  0.651532270000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.348467730000000,  0.651532270000000,  0.151532270000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.651532270000000,  0.151532270000000,  0.348467730000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.848467730000000,  0.848467730000000,  0.848467730000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.427452170000000,  0.072547830000000,  0.927452170000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.072547830000000,  0.927452170000000,  0.427452170000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.927452170000000,  0.427452170000000,  0.072547830000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.572547830000000,  0.572547830000000,  0.572547830000000 ]    mass: 30.973762    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.450277540000000,  0.728045880000000,  0.292240700000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.049722460000000,  0.271954120000000,  0.792240700000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.271954120000000,  0.792240700000000,  0.049722460000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.792240700000000,  0.049722460000000,  0.271954120000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.771954120000000,  0.707759300000000,  0.950277540000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.950277540000000,  0.771954120000000,  0.707759300000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.228045880000000,  0.207759300000000,  0.549722460000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.728045880000000,  0.292240700000000,  0.450277540000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.549722460000000,  0.228045880000000,  0.207759300000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.292240700000000,  0.450277540000000,  0.728045880000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.207759300000000,  0.549722460000000,  0.228045880000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.707759300000000,  0.950277540000000,  0.771954120000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.461672820000000,  0.461672820000000,  0.461672820000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.038327180000000,  0.538327180000000,  0.961672820000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.961672820000000,  0.038327180000000,  0.538327180000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.538327180000000,  0.961672820000000,  0.038327180000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.957186280000000,  0.957186280000000,  0.957186280000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.542813720000000,  0.042813720000000,  0.457186280000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.457186280000000,  0.542813720000000,  0.042813720000000 ]    mass: 32.065000    reduced_to: 27  - 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symbol: S  # 36    coordinates: [  0.743537950000000,  0.589948630000000,  0.494445770000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.505554230000000,  0.243537950000000,  0.910051370000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.589948630000000,  0.494445770000000,  0.743537950000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.910051370000000,  0.505554230000000,  0.243537950000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.410051370000000,  0.994445770000000,  0.756462050000000 ]    mass: 32.065000    reduced_to: 40  - symbol: Pb # 41    coordinates: [  0.026700020000000,  0.743266380000000,  0.138759580000000 ]    mass: 207.200000    reduced_to: 41  - symbol: Pb # 42    coordinates: [  0.526700020000000,  0.756733620000000,  0.861240420000000 ]    mass: 207.200000    reduced_to: 42  - symbol: Pb # 43    coordinates: [  0.973299980000000,  0.243266380000000,  0.361240420000000 ]    mass: 207.200000    reduced_to: 43  - 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