# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8184d9a3-0e39-4b4d-aa9a-45f31eafd9a4/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 ErPS4 / I4_1/acd (142) / materials id 5036](https://mdr.nims.go.jp/datasets/cbad58cd-b7ae-4b06-89c4-28d2972a8ba0)

## 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:  - [    -5.258756335000000,     5.258756335000000,     9.368834090000000 ] # a  - [     5.258756335000000,    -5.258756335000000,     9.368834090000000 ] # b  - [     5.258756335000000,     5.258756335000000,    -9.368834090000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.125000000000000,  0.413321510000000,  0.788321510000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.125000000000000,  0.913321510000000,  0.288321510000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.663321510000000,  0.875000000000000,  0.288321510000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.586678490000000,  0.375000000000000,  0.711678490000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.625000000000000,  0.836678490000000,  0.711678490000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.625000000000000,  0.336678490000000,  0.211678490000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.086678490000000,  0.375000000000000,  0.211678490000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.163321510000000,  0.875000000000000,  0.788321510000000 ]    mass: 30.973762  - symbol: S  # 9    coordinates: [  0.482818210000000,  0.205820900000000,  0.444958610000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.760862290000000,  0.037859600000000,  0.555041390000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.787859600000000,  0.732818210000000,  0.776997310000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.955820900000000,  0.010862290000000,  0.223002690000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.489137710000000,  0.544179100000000,  0.776997310000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.767181790000000,  0.712140400000000,  0.223002690000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.294179100000000,  0.017181790000000,  0.555041390000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.462140400000000,  0.739137710000000,  0.444958610000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.283194460000000,  0.469956470000000,  0.321298670000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.219956470000000,  0.398657800000000,  0.686762010000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.711895790000000,  0.533194460000000,  0.313237990000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.966805540000000,  0.788104210000000,  0.686762010000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.101342200000000,  0.280043530000000,  0.313237990000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.538104210000000,  0.351342200000000,  0.321298670000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.030043530000000,  0.216805540000000,  0.678701330000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.148657800000000,  0.961895790000000,  0.678701330000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.466805540000000,  0.780043530000000,  0.178701330000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.530043530000000,  0.851342200000000,  0.813237990000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.038104210000000,  0.716805540000000,  0.186762010000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.783194460000000,  0.461895790000000,  0.813237990000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.648657800000000,  0.969956470000000,  0.186762010000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.211895790000000,  0.898657800000000,  0.178701330000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.719956470000000,  0.033194460000000,  0.821298670000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.601342200000000,  0.288104210000000,  0.821298670000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.989137710000000,  0.212140400000000,  0.944958610000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.962140400000000,  0.517181790000000,  0.723002690000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.794179100000000,  0.239137710000000,  0.276997310000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.260862290000000,  0.705820900000000,  0.723002690000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.982818210000000,  0.537859600000000,  0.276997310000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.455820900000000,  0.232818210000000,  0.944958610000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.287859600000000,  0.510862290000000,  0.055041390000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.267181790000000,  0.044179100000000,  0.055041390000000 ]    mass: 32.065000  - symbol: Er # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000  - symbol: Er # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000  - symbol: Er # 45    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 167.259000  - symbol: Er # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 48    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.095079514651062,     0.053368433595562 ] # a*  - [     0.095079514651062,     0.000000000000000,     0.053368433595562 ] # b*  - [     0.095079514651062,     0.095079514651062,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.517512670000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.517512670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.737668180000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.038321510000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.538321510000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.750000000000000,  0.538321510000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.250000000000000,  0.461678490000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.461678490000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.961678490000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.250000000000000,  0.961678490000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.750000000000000,  0.038321510000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.538321510000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.038321510000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 11    coordinates: [  0.250000000000000,  0.038321510000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 12    coordinates: [  0.750000000000000,  0.961678490000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 13    coordinates: [  0.961678490000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 14    coordinates: [  0.461678490000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 15    coordinates: [  0.750000000000000,  0.461678490000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 16    coordinates: [  0.250000000000000,  0.538321510000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.583980650000000,  0.860977960000000,  0.621840250000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.416019350000000,  0.139022040000000,  0.621840250000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.360977960000000,  0.416019350000000,  0.371840250000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.639022040000000,  0.583980650000000,  0.371840250000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.416019350000000,  0.360977960000000,  0.128159750000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.583980650000000,  0.639022040000000,  0.128159750000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.639022040000000,  0.916019350000000,  0.378159750000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.360977960000000,  0.083980650000000,  0.378159750000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.254030340000000,  0.067268330000000,  0.215926130000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.932731670000000,  0.754030340000000,  0.465926130000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.067268330000000,  0.245969660000000,  0.465926130000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.254030340000000,  0.432731670000000,  0.534073870000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.745969660000000,  0.567268330000000,  0.534073870000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.067268330000000,  0.254030340000000,  0.284073870000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.932731670000000,  0.745969660000000,  0.284073870000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.745969660000000,  0.932731670000000,  0.215926130000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.245969660000000,  0.932731670000000,  0.534073870000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.567268330000000,  0.245969660000000,  0.284073870000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.432731670000000,  0.754030340000000,  0.284073870000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.245969660000000,  0.567268330000000,  0.215926130000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.754030340000000,  0.432731670000000,  0.215926130000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.432731670000000,  0.745969660000000,  0.465926130000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.567268330000000,  0.254030340000000,  0.465926130000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.754030340000000,  0.067268330000000,  0.534073870000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.083980650000000,  0.860977960000000,  0.128159750000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.139022040000000,  0.583980650000000,  0.378159750000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.860977960000000,  0.416019350000000,  0.378159750000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.083980650000000,  0.639022040000000,  0.621840250000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.916019350000000,  0.360977960000000,  0.621840250000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.860977960000000,  0.083980650000000,  0.371840250000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.139022040000000,  0.916019350000000,  0.371840250000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.916019350000000,  0.139022040000000,  0.128159750000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.083980650000000,  0.360977960000000,  0.121840250000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 50    coordinates: [  0.916019350000000,  0.639022040000000,  0.121840250000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 51    coordinates: [  0.860977960000000,  0.916019350000000,  0.871840250000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 52    coordinates: [  0.139022040000000,  0.083980650000000,  0.871840250000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 53    coordinates: [  0.916019350000000,  0.860977960000000,  0.628159750000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 54    coordinates: [  0.083980650000000,  0.139022040000000,  0.628159750000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 55    coordinates: [  0.139022040000000,  0.416019350000000,  0.878159750000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 56    coordinates: [  0.860977960000000,  0.583980650000000,  0.878159750000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 57    coordinates: [  0.754030340000000,  0.567268330000000,  0.715926130000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 58    coordinates: [  0.432731670000000,  0.254030340000000,  0.965926130000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 59    coordinates: [  0.567268330000000,  0.745969660000000,  0.965926130000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 60    coordinates: [  0.754030340000000,  0.932731670000000,  0.034073870000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 61    coordinates: [  0.245969660000000,  0.067268330000000,  0.034073870000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 62    coordinates: [  0.567268330000000,  0.754030340000000,  0.784073870000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 63    coordinates: [  0.432731670000000,  0.245969660000000,  0.784073870000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 64    coordinates: [  0.245969660000000,  0.432731670000000,  0.715926130000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 65    coordinates: [  0.745969660000000,  0.432731670000000,  0.034073870000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 66    coordinates: [  0.067268330000000,  0.745969660000000,  0.784073870000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 67    coordinates: [  0.932731670000000,  0.254030340000000,  0.784073870000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 68    coordinates: [  0.745969660000000,  0.067268330000000,  0.715926130000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 69    coordinates: [  0.254030340000000,  0.932731670000000,  0.715926130000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 70    coordinates: [  0.932731670000000,  0.245969660000000,  0.965926130000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 71    coordinates: [  0.067268330000000,  0.754030340000000,  0.965926130000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 72    coordinates: [  0.254030340000000,  0.567268330000000,  0.034073870000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 73    coordinates: [  0.583980650000000,  0.360977960000000,  0.628159750000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 74    coordinates: [  0.639022040000000,  0.083980650000000,  0.878159750000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 75    coordinates: [  0.360977960000000,  0.916019350000000,  0.878159750000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 76    coordinates: [  0.583980650000000,  0.139022040000000,  0.121840250000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 77    coordinates: [  0.416019350000000,  0.860977960000000,  0.121840250000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 78    coordinates: [  0.360977960000000,  0.583980650000000,  0.871840250000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 79    coordinates: [  0.639022040000000,  0.416019350000000,  0.871840250000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 80    coordinates: [  0.416019350000000,  0.639022040000000,  0.628159750000000 ]    mass: 32.065000    reduced_to: 48  - symbol: Er # 81    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 81  - symbol: Er # 82    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 83  - 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