# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/102f4924-ab1e-4b29-a9bb-a22595b48c64/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 PrPS4 / I4_1/acd (142) / materials id 3954](https://mdr.nims.go.jp/datasets/c076d1f3-86ca-4d25-a928-616f4dd637c4)

## 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: "I4_1/acd"  number: 142  Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.425491430000000,     5.425491430000000,     9.613886165000000 ] # a  - [     5.425491430000000,    -5.425491430000000,     9.613886165000000 ] # b  - [     5.425491430000000,     5.425491430000000,    -9.613886165000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.587372530000000,  0.875000000000000,  0.212372530000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.087372530000000,  0.875000000000000,  0.712372530000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.125000000000000,  0.337372530000000,  0.712372530000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.625000000000000,  0.412627470000000,  0.287627470000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.162627470000000,  0.375000000000000,  0.287627470000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.662627470000000,  0.375000000000000,  0.787627470000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.625000000000000,  0.912627470000000,  0.787627470000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.125000000000000,  0.837372530000000,  0.212372530000000 ]    mass: 30.973762  - symbol: S  # 9    coordinates: [  0.785111130000000,  0.515532000000000,  0.547946990000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.967585010000000,  0.237164140000000,  0.452053010000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.265532000000000,  0.217585010000000,  0.230420870000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.987164140000000,  0.035111130000000,  0.769579130000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.464888870000000,  0.512835860000000,  0.230420870000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.282414990000000,  0.234468000000000,  0.769579130000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.984468000000000,  0.714888870000000,  0.452053010000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.262835860000000,  0.532414990000000,  0.547946990000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.713599490000000,  0.893271810000000,  0.682043160000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.781556330000000,  0.963599490000000,  0.320327680000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.643271810000000,  0.461228650000000,  0.679672320000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.038771350000000,  0.856728190000000,  0.320327680000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.536400510000000,  0.718443670000000,  0.679672320000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.468443670000000,  0.288771350000000,  0.682043160000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.606728190000000,  0.786400510000000,  0.317956840000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.211228650000000,  0.031556330000000,  0.317956840000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.036400510000000,  0.356728190000000,  0.817956840000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.968443670000000,  0.286400510000000,  0.179672320000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.106728190000000,  0.788771350000000,  0.820327680000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.711228650000000,  0.393271810000000,  0.179672320000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.213599490000000,  0.531556330000000,  0.820327680000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.281556330000000,  0.961228650000000,  0.817956840000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.143271810000000,  0.463599490000000,  0.182043160000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.538771350000000,  0.218443670000000,  0.182043160000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.782414990000000,  0.012835860000000,  0.047946990000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.484468000000000,  0.032414990000000,  0.269579130000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.762835860000000,  0.214888870000000,  0.730420870000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.285111130000000,  0.737164140000000,  0.269579130000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.467585010000000,  0.015532000000000,  0.730420870000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.765532000000000,  0.535111130000000,  0.047946990000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.487164140000000,  0.717585010000000,  0.952053010000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.964888870000000,  0.734468000000000,  0.952053010000000 ]    mass: 32.065000  - symbol: Pr # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650  - symbol: Pr # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Pr # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Pr # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650  - symbol: Pr # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 140.907650  - symbol: Pr # 46    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Pr # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Pr # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.092157550417511,     0.052008104882736 ] # a*  - [     0.092157550417511,     0.000000000000000,     0.052008104882736 ] # b*  - [     0.092157550417511,     0.092157550417511,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.850982860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.850982860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.227772330000001 ] # c  points:  - symbol: P  # 1    coordinates: [  0.250000000000000,  0.962372530000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.250000000000000,  0.462372530000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.462372530000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.537627470000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.750000000000000,  0.537627470000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.750000000000000,  0.037627470000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.037627470000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.962372530000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.750000000000000,  0.462372530000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.750000000000000,  0.962372530000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 11    coordinates: [  0.962372530000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 12    coordinates: [  0.037627470000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 13    coordinates: [  0.250000000000000,  0.037627470000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 14    coordinates: [  0.250000000000000,  0.537627470000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 15    coordinates: [  0.537627470000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 16    coordinates: [  0.462372530000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.139183930000000,  0.408763060000000,  0.376348070000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.860816070000000,  0.591236940000000,  0.376348070000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.591236940000000,  0.639183930000000,  0.626348070000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.408763060000000,  0.360816070000000,  0.626348070000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.639183930000000,  0.591236940000000,  0.873651930000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.360816070000000,  0.408763060000000,  0.873651930000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.091236940000000,  0.360816070000000,  0.623651930000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.908763060000000,  0.639183930000000,  0.623651930000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.430857740000000,  0.251185420000000,  0.462414070000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.251185420000000,  0.069142260000000,  0.712414070000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.748814580000000,  0.930857740000000,  0.712414070000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.069142260000000,  0.251185420000000,  0.787585930000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.930857740000000,  0.748814580000000,  0.787585930000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.751185420000000,  0.930857740000000,  0.537585930000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.248814580000000,  0.069142260000000,  0.537585930000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.569142260000000,  0.748814580000000,  0.462414070000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.569142260000000,  0.248814580000000,  0.787585930000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.748814580000000,  0.430857740000000,  0.537585930000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.251185420000000,  0.569142260000000,  0.537585930000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.930857740000000,  0.248814580000000,  0.462414070000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.069142260000000,  0.751185420000000,  0.462414070000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.248814580000000,  0.569142260000000,  0.712414070000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.751185420000000,  0.430857740000000,  0.712414070000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.430857740000000,  0.751185420000000,  0.787585930000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.139183930000000,  0.908763060000000,  0.873651930000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.408763060000000,  0.860816070000000,  0.623651930000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.591236940000000,  0.139183930000000,  0.623651930000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.360816070000000,  0.908763060000000,  0.376348070000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.639183930000000,  0.091236940000000,  0.376348070000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.908763060000000,  0.139183930000000,  0.626348070000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.091236940000000,  0.860816070000000,  0.626348070000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.860816070000000,  0.091236940000000,  0.873651930000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.639183930000000,  0.908763060000000,  0.876348070000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 50    coordinates: [  0.360816070000000,  0.091236940000000,  0.876348070000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 51    coordinates: [  0.091236940000000,  0.139183930000000,  0.126348070000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 52    coordinates: [  0.908763060000000,  0.860816070000000,  0.126348070000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 53    coordinates: [  0.139183930000000,  0.091236940000000,  0.373651930000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 54    coordinates: [  0.860816070000000,  0.908763060000000,  0.373651930000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 55    coordinates: [  0.591236940000000,  0.860816070000000,  0.123651930000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 56    coordinates: [  0.408763060000000,  0.139183930000000,  0.123651930000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 57    coordinates: [  0.930857740000000,  0.751185420000000,  0.962414070000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 58    coordinates: [  0.751185420000000,  0.569142260000000,  0.212414070000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 59    coordinates: [  0.248814580000000,  0.430857740000000,  0.212414070000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 60    coordinates: [  0.569142260000000,  0.751185420000000,  0.287585930000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 61    coordinates: [  0.430857740000000,  0.248814580000000,  0.287585930000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 62    coordinates: [  0.251185420000000,  0.430857740000000,  0.037585930000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 63    coordinates: [  0.748814580000000,  0.569142260000000,  0.037585930000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 64    coordinates: [  0.069142260000000,  0.248814580000000,  0.962414070000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 65    coordinates: [  0.069142260000000,  0.748814580000000,  0.287585930000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 66    coordinates: [  0.248814580000000,  0.930857740000000,  0.037585930000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 67    coordinates: [  0.751185420000000,  0.069142260000000,  0.037585930000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 68    coordinates: [  0.430857740000000,  0.748814580000000,  0.962414070000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 69    coordinates: [  0.569142260000000,  0.251185420000000,  0.962414070000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 70    coordinates: [  0.748814580000000,  0.069142260000000,  0.212414070000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 71    coordinates: [  0.251185420000000,  0.930857740000000,  0.212414070000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 72    coordinates: [  0.930857740000000,  0.251185420000000,  0.287585930000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 73    coordinates: [  0.639183930000000,  0.408763060000000,  0.373651930000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 74    coordinates: [  0.908763060000000,  0.360816070000000,  0.123651930000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 75    coordinates: [  0.091236940000000,  0.639183930000000,  0.123651930000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 76    coordinates: [  0.860816070000000,  0.408763060000000,  0.876348070000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 77    coordinates: [  0.139183930000000,  0.591236940000000,  0.876348070000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 78    coordinates: [  0.408763060000000,  0.639183930000000,  0.126348070000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 79    coordinates: [  0.591236940000000,  0.360816070000000,  0.126348070000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 80    coordinates: [  0.360816070000000,  0.591236940000000,  0.373651930000000 ]    mass: 32.065000    reduced_to: 48  - symbol: Pr # 81    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 81  - symbol: Pr # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 83  - 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