# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/87f55743-4d94-449e-9634-49a0b18c850d/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 GeS / Pnma (62) / materials id 2242](https://mdr.nims.go.jp/datasets/6589ff8e-33d6-4cea-9492-19289383d1a7)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [    10.313336730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.670385159999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.132772640000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.648073280000000,  0.250000000000000,  0.498372650000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.351926720000000,  0.750000000000000,  0.501627350000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.851926720000000,  0.750000000000000,  0.998372650000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.148073280000000,  0.250000000000000,  0.001627350000000 ]    mass: 32.065000  - symbol: Ge # 5    coordinates: [  0.880089670000000,  0.250000000000000,  0.384072510000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.119910330000000,  0.750000000000000,  0.615927490000000 ]    mass: 72.640000  - symbol: Ge # 7    coordinates: [  0.619910330000000,  0.750000000000000,  0.884072510000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.380089670000000,  0.250000000000000,  0.115927490000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.096961829733644,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.272450970785856,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.241968307262119 ] # c*unit_cell:  lattice:  - [    10.313336730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.670385160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.132772640000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.648073280000000,  0.250000000000000,  0.498372650000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.351926720000000,  0.750000000000000,  0.501627350000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.851926720000000,  0.750000000000000,  0.998372650000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.148073280000000,  0.250000000000000,  0.001627350000000 ]    mass: 32.065000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.880089670000000,  0.250000000000000,  0.384072510000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.119910330000000,  0.750000000000000,  0.615927490000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.619910330000000,  0.750000000000000,  0.884072510000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.380089670000000,  0.250000000000000,  0.115927490000000 ]    mass: 72.640000    reduced_to: 8supercell:  lattice:  - [    20.626673459999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.011155479999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.398317920000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.324036640000000,  0.083333333333333,  0.166124216666667 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.824036640000000,  0.083333333333333,  0.166124216666667 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.324036640000000,  0.416666666666667,  0.166124216666667 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.824036640000000,  0.416666666666667,  0.166124216666667 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.324036640000000,  0.750000000000000,  0.166124216666667 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.824036640000000,  0.750000000000000,  0.166124216666667 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.324036640000000,  0.083333333333333,  0.499457550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.824036640000000,  0.083333333333333,  0.499457550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.324036640000000,  0.416666666666667,  0.499457550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.824036640000000,  0.416666666666667,  0.499457550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 11    coordinates: [  0.324036640000000,  0.750000000000000,  0.499457550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 12    coordinates: [  0.824036640000000,  0.750000000000000,  0.499457550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 13    coordinates: [  0.324036640000000,  0.083333333333333,  0.832790883333333 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.824036640000000,  0.083333333333333,  0.832790883333333 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 15    coordinates: [  0.324036640000000,  0.416666666666667,  0.832790883333333 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 16    coordinates: [  0.824036640000000,  0.416666666666667,  0.832790883333333 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 17    coordinates: [  0.324036640000000,  0.750000000000000,  0.832790883333333 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.824036640000000,  0.750000000000000,  0.832790883333333 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 19    coordinates: [  0.175963360000000,  0.250000000000000,  0.167209116666667 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.675963360000000,  0.250000000000000,  0.167209116666667 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.175963360000000,  0.583333333333333,  0.167209116666667 ]    mass: 32.065000    reduced_to: 19  - 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symbol: S  # 30    coordinates: [  0.675963360000000,  0.916666666666667,  0.500542450000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 31    coordinates: [  0.175963360000000,  0.250000000000000,  0.833875783333333 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 32    coordinates: [  0.675963360000000,  0.250000000000000,  0.833875783333333 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 33    coordinates: [  0.175963360000000,  0.583333333333333,  0.833875783333333 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 34    coordinates: [  0.675963360000000,  0.583333333333333,  0.833875783333333 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 35    coordinates: [  0.175963360000000,  0.916666666666667,  0.833875783333333 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 36    coordinates: [  0.675963360000000,  0.916666666666667,  0.833875783333333 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 37    coordinates: [  0.425963360000000,  0.250000000000000,  0.332790883333333 ]    mass: 32.065000    reduced_to: 37  - 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symbol: S  # 70    coordinates: [  0.574036640000000,  0.416666666666667,  0.667209116666667 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 71    coordinates: [  0.074036640000000,  0.750000000000000,  0.667209116666667 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 72    coordinates: [  0.574036640000000,  0.750000000000000,  0.667209116666667 ]    mass: 32.065000    reduced_to: 55  - symbol: Ge # 73    coordinates: [  0.440044835000000,  0.083333333333333,  0.128024170000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 74    coordinates: [  0.940044835000000,  0.083333333333333,  0.128024170000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 75    coordinates: [  0.440044835000000,  0.416666666666667,  0.128024170000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 76    coordinates: [  0.940044835000000,  0.416666666666667,  0.128024170000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 77    coordinates: [  0.440044835000000,  0.750000000000000,  0.128024170000000 ]    mass: 72.640000    reduced_to: 73  - 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