# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b140fad-3924-47f4-9ffa-93e64e477a0a/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 YPS4 / I4_1/acd (142) / materials id 31266](https://mdr.nims.go.jp/datasets/37979b89-2468-479e-a596-fb32fdc97af8)

## 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:  - [    -5.290359815000000,     5.290359815000000,     9.420415775000000 ] # a  - [     5.290359815000000,    -5.290359815000000,     9.420415775000000 ] # b  - [     5.290359815000000,     5.290359815000000,    -9.420415775000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.663317960000000,  0.375000000000000,  0.788317960000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.163317960000000,  0.375000000000000,  0.288317960000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.625000000000000,  0.413317960000000,  0.288317960000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.125000000000000,  0.336682040000000,  0.711682040000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.086682040000000,  0.875000000000000,  0.711682040000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.586682040000000,  0.875000000000000,  0.211682040000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.125000000000000,  0.836682040000000,  0.211682040000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.625000000000000,  0.913317960000000,  0.788317960000000 ]    mass: 30.973762  - symbol: S  # 9    coordinates: [  0.963248950000000,  0.238615060000000,  0.446208170000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.792406890000000,  0.517040780000000,  0.553791830000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.988615060000000,  0.042406890000000,  0.775366110000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.267040780000000,  0.213248950000000,  0.224633890000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.286751050000000,  0.232959220000000,  0.775366110000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.457593110000000,  0.511384940000000,  0.224633890000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.261384940000000,  0.536751050000000,  0.553791830000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.982959220000000,  0.707593110000000,  0.446208170000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.038238950000000,  0.852463420000000,  0.321072390000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.467166560000000,  0.288238950000000,  0.685775530000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.602463420000000,  0.781391030000000,  0.314224470000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.718608970000000,  0.897536580000000,  0.685775530000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.211761050000000,  0.032833440000000,  0.314224470000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.782833440000000,  0.968608970000000,  0.321072390000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.647536580000000,  0.461761050000000,  0.678927610000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.531391030000000,  0.717166560000000,  0.678927610000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.711761050000000,  0.397536580000000,  0.178927610000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.282833440000000,  0.961761050000000,  0.814224470000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.147536580000000,  0.468608970000000,  0.185775530000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.031391030000000,  0.352463420000000,  0.814224470000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.538238950000000,  0.217166560000000,  0.185775530000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.967166560000000,  0.281391030000000,  0.178927610000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.102463420000000,  0.788238950000000,  0.821072390000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.218608970000000,  0.532833440000000,  0.821072390000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.957593110000000,  0.732959220000000,  0.946208170000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.761384940000000,  0.207593110000000,  0.724633890000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.482959220000000,  0.036751050000000,  0.275366110000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.463248950000000,  0.017040780000000,  0.724633890000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.292406890000000,  0.738615060000000,  0.275366110000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.488615060000000,  0.713248950000000,  0.946208170000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.767040780000000,  0.542406890000000,  0.053791830000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.786751050000000,  0.011384940000000,  0.053791830000000 ]    mass: 32.065000  - symbol: Y  # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 88.905850  - symbol: Y  # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 88.905850  - symbol: Y  # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 46    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850  - symbol: Y  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850  - symbol: Y  # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.094511529930786,     0.053076213613300 ] # a*  - [     0.094511529930786,     0.000000000000000,     0.053076213613300 ] # b*  - [     0.094511529930786,     0.094511529930786,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.580719630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.580719630000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.840831550000001 ] # c  points:  - symbol: P  # 1    coordinates: [  0.750000000000000,  0.038317960000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.750000000000000,  0.538317960000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.038317960000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.961682040000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.250000000000000,  0.461682040000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.250000000000000,  0.961682040000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.461682040000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.538317960000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.250000000000000,  0.538317960000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.250000000000000,  0.038317960000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 11    coordinates: [  0.538317960000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 12    coordinates: [  0.461682040000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 13    coordinates: [  0.750000000000000,  0.961682040000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 14    coordinates: [  0.750000000000000,  0.461682040000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 15    coordinates: [  0.961682040000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 16    coordinates: [  0.038317960000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.860787140000000,  0.585421030000000,  0.377827920000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.139212860000000,  0.414578970000000,  0.377827920000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.414578970000000,  0.360787140000000,  0.627827920000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.585421030000000,  0.639212860000000,  0.627827920000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.360787140000000,  0.414578970000000,  0.872172080000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.639212860000000,  0.585421030000000,  0.872172080000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.914578970000000,  0.639212860000000,  0.622172080000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.085421030000000,  0.360787140000000,  0.622172080000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.067648430000000,  0.253423960000000,  0.784814990000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.753423960000000,  0.932351570000000,  0.534814990000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.246576040000000,  0.067648430000000,  0.534814990000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.432351570000000,  0.253423960000000,  0.465185010000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.567648430000000,  0.746576040000000,  0.465185010000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.253423960000000,  0.067648430000000,  0.715185010000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.746576040000000,  0.932351570000000,  0.715185010000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.932351570000000,  0.746576040000000,  0.784814990000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.932351570000000,  0.246576040000000,  0.465185010000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.246576040000000,  0.567648430000000,  0.715185010000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.753423960000000,  0.432351570000000,  0.715185010000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.567648430000000,  0.246576040000000,  0.784814990000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.432351570000000,  0.753423960000000,  0.784814990000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.746576040000000,  0.432351570000000,  0.534814990000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.253423960000000,  0.567648430000000,  0.534814990000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.067648430000000,  0.753423960000000,  0.465185010000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.860787140000000,  0.085421030000000,  0.872172080000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.585421030000000,  0.139212860000000,  0.622172080000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.414578970000000,  0.860787140000000,  0.622172080000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.639212860000000,  0.085421030000000,  0.377827920000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.360787140000000,  0.914578970000000,  0.377827920000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.085421030000000,  0.860787140000000,  0.627827920000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.914578970000000,  0.139212860000000,  0.627827920000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.139212860000000,  0.914578970000000,  0.872172080000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.360787140000000,  0.085421030000000,  0.877827920000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 50    coordinates: [  0.639212860000000,  0.914578970000000,  0.877827920000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 51    coordinates: [  0.914578970000000,  0.860787140000000,  0.127827920000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 52    coordinates: [  0.085421030000000,  0.139212860000000,  0.127827920000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 53    coordinates: [  0.860787140000000,  0.914578970000000,  0.372172080000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 54    coordinates: [  0.139212860000000,  0.085421030000000,  0.372172080000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 55    coordinates: [  0.414578970000000,  0.139212860000000,  0.122172080000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 56    coordinates: [  0.585421030000000,  0.860787140000000,  0.122172080000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 57    coordinates: [  0.567648430000000,  0.753423960000000,  0.284814990000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 58    coordinates: [  0.253423960000000,  0.432351570000000,  0.034814990000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 59    coordinates: [  0.746576040000000,  0.567648430000000,  0.034814990000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 60    coordinates: [  0.932351570000000,  0.753423960000000,  0.965185010000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 61    coordinates: [  0.067648430000000,  0.246576040000000,  0.965185010000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 62    coordinates: [  0.753423960000000,  0.567648430000000,  0.215185010000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 63    coordinates: [  0.246576040000000,  0.432351570000000,  0.215185010000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 64    coordinates: [  0.432351570000000,  0.246576040000000,  0.284814990000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 65    coordinates: [  0.432351570000000,  0.746576040000000,  0.965185010000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 66    coordinates: [  0.746576040000000,  0.067648430000000,  0.215185010000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 67    coordinates: [  0.253423960000000,  0.932351570000000,  0.215185010000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 68    coordinates: [  0.067648430000000,  0.746576040000000,  0.284814990000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 69    coordinates: [  0.932351570000000,  0.253423960000000,  0.284814990000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 70    coordinates: [  0.246576040000000,  0.932351570000000,  0.034814990000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 71    coordinates: [  0.753423960000000,  0.067648430000000,  0.034814990000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 72    coordinates: [  0.567648430000000,  0.253423960000000,  0.965185010000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 73    coordinates: [  0.360787140000000,  0.585421030000000,  0.372172080000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 74    coordinates: [  0.085421030000000,  0.639212860000000,  0.122172080000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 75    coordinates: [  0.914578970000000,  0.360787140000000,  0.122172080000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 76    coordinates: [  0.139212860000000,  0.585421030000000,  0.877827920000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 77    coordinates: [  0.860787140000000,  0.414578970000000,  0.877827920000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 78    coordinates: [  0.585421030000000,  0.360787140000000,  0.127827920000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 79    coordinates: [  0.414578970000000,  0.639212860000000,  0.127827920000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 80    coordinates: [  0.639212860000000,  0.414578970000000,  0.372172080000000 ]    mass: 32.065000    reduced_to: 48  - symbol: Y  # 81    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 81  - symbol: Y  # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 83  - 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symbol: Y  # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 84  - symbol: Y  # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 85  - symbol: Y  # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 86  - symbol: Y  # 95    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 87  - symbol: Y  # 96    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 88supercell:  lattice:  - [    10.580719630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.580719630000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.840831550000001 ] # c  points:  - symbol: P  # 1    coordinates: [  0.750000000000000,  0.038317960000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - 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