# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0824ab9c-f959-4aa2-8fc0-b9807db531cb/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 KY(PSe3)2 / P2_12_12_1 (19) / materials id 571057](https://mdr.nims.go.jp/datasets/82a2f3a0-f31b-48fc-84f0-5611bfee6472)

## 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_12_12_1"  number: 19  Hall_symbol: "P 2ac 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.714451490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.342619600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.468007900000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.122569600000000,  0.520606550000000,  0.996940390000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.377430400000000,  0.479393450000000,  0.496940390000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.622569600000000,  0.979393450000000,  0.003059610000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.877430400000000,  0.020606550000000,  0.503059610000000 ]    mass: 39.098300  - symbol: Y  # 5    coordinates: [  0.716471740000000,  0.815994810000000,  0.248874730000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.216471740000000,  0.684005190000000,  0.751125270000000 ]    mass: 88.905850  - symbol: Y  # 7    coordinates: [  0.783528260000000,  0.184005190000000,  0.748874730000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.283528260000000,  0.315994810000000,  0.251125270000000 ]    mass: 88.905850  - symbol: P  # 9    coordinates: [  0.825348130000000,  0.451759910000000,  0.609551820000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.306166390000000,  0.179810030000000,  0.835019770000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.806166390000000,  0.320189970000000,  0.164980230000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.174651870000000,  0.951759910000000,  0.890448180000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.193833610000000,  0.820189970000000,  0.335019770000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.693833610000000,  0.679810030000000,  0.664980230000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.674651870000000,  0.548240090000000,  0.109551820000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.325348130000000,  0.048240090000000,  0.390448180000000 ]    mass: 30.973762  - symbol: Se # 17    coordinates: [  0.630960370000000,  0.555075420000000,  0.757985740000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.882431840000000,  0.544502030000000,  0.515807400000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.909055160000000,  0.726057500000000,  0.372026210000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.130960370000000,  0.944924580000000,  0.242014260000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.117568160000000,  0.044502030000000,  0.984192600000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.090944840000000,  0.226057500000000,  0.127973790000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.560341600000000,  0.117615430000000,  0.167740850000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.891160100000000,  0.766048870000000,  0.119927680000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.080673620000000,  0.369404850000000,  0.670314880000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.580673620000000,  0.130595150000000,  0.329685120000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.617568160000000,  0.455497970000000,  0.015807400000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.391160100000000,  0.733951130000000,  0.880072320000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.419326380000000,  0.630595150000000,  0.170314880000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.439658400000000,  0.617615430000000,  0.332259150000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.369039630000000,  0.055075420000000,  0.742014260000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.869039630000000,  0.444924580000000,  0.257985740000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.108839900000000,  0.266048870000000,  0.380072320000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.919326380000000,  0.869404850000000,  0.829685120000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.939658400000000,  0.882384570000000,  0.667740850000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.608839900000000,  0.233951130000000,  0.619927680000000 ]    mass: 78.960000  - symbol: Se # 37    coordinates: [  0.590944840000000,  0.273942500000000,  0.872026210000000 ]    mass: 78.960000  - symbol: Se # 38    coordinates: [  0.409055160000000,  0.773942500000000,  0.627973790000000 ]    mass: 78.960000  - symbol: Se # 39    coordinates: [  0.382431840000000,  0.955497970000000,  0.484192600000000 ]    mass: 78.960000  - symbol: Se # 40    coordinates: [  0.060341600000000,  0.382384570000000,  0.832259150000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.148932493069512,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.136191176239063,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.046580940563190 ] # c*unit_cell:  lattice:  - [     6.714451490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.342619600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.468007900000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.122569600000000,  0.520606550000000,  0.996940390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.377430400000000,  0.479393450000000,  0.496940390000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.622569600000000,  0.979393450000000,  0.003059610000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.877430400000000,  0.020606550000000,  0.503059610000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.716471740000000,  0.815994810000000,  0.248874730000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.216471740000000,  0.684005190000000,  0.751125270000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.783528260000000,  0.184005190000000,  0.748874730000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.283528260000000,  0.315994810000000,  0.251125270000000 ]    mass: 88.905850    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.825348130000000,  0.451759910000000,  0.609551820000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.306166390000000,  0.179810030000000,  0.835019770000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.806166390000000,  0.320189970000000,  0.164980230000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.174651870000000,  0.951759910000000,  0.890448180000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.193833610000000,  0.820189970000000,  0.335019770000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.693833610000000,  0.679810030000000,  0.664980230000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.674651870000000,  0.548240090000000,  0.109551820000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.325348130000000,  0.048240090000000,  0.390448180000000 ]    mass: 30.973762    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.630960370000000,  0.555075420000000,  0.757985740000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.882431840000000,  0.544502030000000,  0.515807400000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.909055160000000,  0.726057500000000,  0.372026210000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.130960370000000,  0.944924580000000,  0.242014260000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.117568160000000,  0.044502030000000,  0.984192600000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.090944840000000,  0.226057500000000,  0.127973790000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.560341600000000,  0.117615430000000,  0.167740850000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.891160100000000,  0.766048870000000,  0.119927680000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.080673620000000,  0.369404850000000,  0.670314880000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.580673620000000,  0.130595150000000,  0.329685120000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.617568160000000,  0.455497970000000,  0.015807400000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.391160100000000,  0.733951130000000,  0.880072320000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.419326380000000,  0.630595150000000,  0.170314880000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.439658400000000,  0.617615430000000,  0.332259150000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.369039630000000,  0.055075420000000,  0.742014260000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.869039630000000,  0.444924580000000,  0.257985740000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.108839900000000,  0.266048870000000,  0.380072320000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.919326380000000,  0.869404850000000,  0.829685120000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.939658400000000,  0.882384570000000,  0.667740850000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.608839900000000,  0.233951130000000,  0.619927680000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.590944840000000,  0.273942500000000,  0.872026210000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.409055160000000,  0.773942500000000,  0.627973790000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 39    coordinates: [  0.382431840000000,  0.955497970000000,  0.484192600000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.060341600000000,  0.382384570000000,  0.832259150000000 ]    mass: 78.960000    reduced_to: 40supercell:  lattice:  - [    13.428902980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.342619600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.468007900000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.061284800000000,  0.520606550000000,  0.996940390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.561284800000000,  0.520606550000000,  0.996940390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.188715200000000,  0.479393450000000,  0.496940390000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.688715200000000,  0.479393450000000,  0.496940390000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.311284800000000,  0.979393450000000,  0.003059610000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.811284800000000,  0.979393450000000,  0.003059610000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.438715200000000,  0.020606550000000,  0.503059610000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.938715200000000,  0.020606550000000,  0.503059610000000 ]    mass: 39.098300    reduced_to: 7  - symbol: Y  # 9    coordinates: [  0.358235870000000,  0.815994810000000,  0.248874730000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.858235870000000,  0.815994810000000,  0.248874730000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 11    coordinates: [  0.108235870000000,  0.684005190000000,  0.751125270000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.608235870000000,  0.684005190000000,  0.751125270000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 13    coordinates: [  0.391764130000000,  0.184005190000000,  0.748874730000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.891764130000000,  0.184005190000000,  0.748874730000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 15    coordinates: [  0.141764130000000,  0.315994810000000,  0.251125270000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 16    coordinates: [  0.641764130000000,  0.315994810000000,  0.251125270000000 ]    mass: 88.905850    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.412674065000000,  0.451759910000000,  0.609551820000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.912674065000000,  0.451759910000000,  0.609551820000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.153083195000000,  0.179810030000000,  0.835019770000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.653083195000000,  0.179810030000000,  0.835019770000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.403083195000000,  0.320189970000000,  0.164980230000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.903083195000000,  0.320189970000000,  0.164980230000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.087325935000000,  0.951759910000000,  0.890448180000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.587325935000000,  0.951759910000000,  0.890448180000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.096916805000000,  0.820189970000000,  0.335019770000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.596916805000000,  0.820189970000000,  0.335019770000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.346916805000000,  0.679810030000000,  0.664980230000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.846916805000000,  0.679810030000000,  0.664980230000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.337325935000000,  0.548240090000000,  0.109551820000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.837325935000000,  0.548240090000000,  0.109551820000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.162674065000000,  0.048240090000000,  0.390448180000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.662674065000000,  0.048240090000000,  0.390448180000000 ]    mass: 30.973762    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.315480185000000,  0.555075420000000,  0.757985740000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.815480185000000,  0.555075420000000,  0.757985740000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.441215920000000,  0.544502030000000,  0.515807400000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.941215920000000,  0.544502030000000,  0.515807400000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.454527580000000,  0.726057500000000,  0.372026210000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.954527580000000,  0.726057500000000,  0.372026210000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.065480185000000,  0.944924580000000,  0.242014260000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.565480185000000,  0.944924580000000,  0.242014260000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.058784080000000,  0.044502030000000,  0.984192600000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.558784080000000,  0.044502030000000,  0.984192600000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.045472420000000,  0.226057500000000,  0.127973790000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.545472420000000,  0.226057500000000,  0.127973790000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.280170800000000,  0.117615430000000,  0.167740850000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.780170800000000,  0.117615430000000,  0.167740850000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 47    coordinates: [  0.445580050000000,  0.766048870000000,  0.119927680000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.945580050000000,  0.766048870000000,  0.119927680000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 49    coordinates: [  0.040336810000000,  0.369404850000000,  0.670314880000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.540336810000000,  0.369404850000000,  0.670314880000000 ]    mass: 78.960000    reduced_to: 49  - 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