# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e48bc65-eec1-48c9-90be-2b603b1d59b5/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 K3PSe4 / Pnma (62) / materials id 31313](https://mdr.nims.go.jp/datasets/5163a08f-77f9-4958-9465-0599caa40f85)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.284346370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.851468140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.707017290000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.772256310000000,  0.750000000000000,  0.524052570000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.227743690000000,  0.250000000000000,  0.475947430000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.727743690000000,  0.250000000000000,  0.024052570000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.272256310000000,  0.750000000000000,  0.975947430000000 ]    mass: 30.973762  - symbol: K  # 5    coordinates: [  0.938599640000000,  0.044246200000000,  0.305951190000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.561400360000000,  0.544246200000000,  0.805951190000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.438599640000000,  0.044246200000000,  0.194048810000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.061400360000000,  0.955753800000000,  0.694048810000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.938599640000000,  0.455753800000000,  0.305951190000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.061400360000000,  0.544246200000000,  0.694048810000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.561400360000000,  0.955753800000000,  0.805951190000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.438599640000000,  0.455753800000000,  0.194048810000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.353110770000000,  0.750000000000000,  0.417142800000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.853110770000000,  0.750000000000000,  0.082857200000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.146889230000000,  0.250000000000000,  0.917142800000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.646889230000000,  0.250000000000000,  0.582857200000000 ]    mass: 39.098300  - symbol: Se # 17    coordinates: [  0.815132190000000,  0.750000000000000,  0.748144270000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.315132190000000,  0.750000000000000,  0.751855730000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.684867810000000,  0.250000000000000,  0.248144270000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.184867810000000,  0.250000000000000,  0.251855730000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.981652380000000,  0.750000000000000,  0.410841320000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.481652380000000,  0.750000000000000,  0.089158680000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.518347620000000,  0.250000000000000,  0.910841320000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.018347620000000,  0.250000000000000,  0.589158680000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.350614490000000,  0.080823430000000,  0.529350030000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.850614490000000,  0.419176570000000,  0.970649970000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.149385510000000,  0.919176570000000,  0.029350030000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.649385510000000,  0.580823430000000,  0.470649970000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.649385510000000,  0.919176570000000,  0.470649970000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.149385510000000,  0.580823430000000,  0.029350030000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.850614490000000,  0.080823430000000,  0.970649970000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.350614490000000,  0.419176570000000,  0.529350030000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.107708174614343,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.092153429111943,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.103018256805845 ] # c*unit_cell:  lattice:  - [     9.284346370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.851468140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.707017290000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.772256310000000,  0.750000000000000,  0.524052570000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.227743690000000,  0.250000000000000,  0.475947430000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.727743690000000,  0.250000000000000,  0.024052570000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.272256310000000,  0.750000000000000,  0.975947430000000 ]    mass: 30.973762    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.938599640000000,  0.044246200000000,  0.305951190000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.561400360000000,  0.544246200000000,  0.805951190000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.438599640000000,  0.044246200000000,  0.194048810000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.061400360000000,  0.955753800000000,  0.694048810000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.938599640000000,  0.455753800000000,  0.305951190000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.061400360000000,  0.544246200000000,  0.694048810000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.561400360000000,  0.955753800000000,  0.805951190000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.438599640000000,  0.455753800000000,  0.194048810000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.353110770000000,  0.750000000000000,  0.417142800000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.853110770000000,  0.750000000000000,  0.082857200000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.146889230000000,  0.250000000000000,  0.917142800000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.646889230000000,  0.250000000000000,  0.582857200000000 ]    mass: 39.098300    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.815132190000000,  0.750000000000000,  0.748144270000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.315132190000000,  0.750000000000000,  0.751855730000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.684867810000000,  0.250000000000000,  0.248144270000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.184867810000000,  0.250000000000000,  0.251855730000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.981652380000000,  0.750000000000000,  0.410841320000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.481652380000000,  0.750000000000000,  0.089158680000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.518347620000000,  0.250000000000000,  0.910841320000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.018347620000000,  0.250000000000000,  0.589158680000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.350614490000000,  0.080823430000000,  0.529350030000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.850614490000000,  0.419176570000000,  0.970649970000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.149385510000000,  0.919176570000000,  0.029350030000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.649385510000000,  0.580823430000000,  0.470649970000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.649385510000000,  0.919176570000000,  0.470649970000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.149385510000000,  0.580823430000000,  0.029350030000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.850614490000000,  0.080823430000000,  0.970649970000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.350614490000000,  0.419176570000000,  0.529350030000000 ]    mass: 78.960000    reduced_to: 32supercell:  lattice:  - [    18.568692739999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.851468140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.414034579999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.386128155000000,  0.750000000000000,  0.262026285000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.886128155000000,  0.750000000000000,  0.262026285000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.386128155000000,  0.750000000000000,  0.762026285000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.886128155000000,  0.750000000000000,  0.762026285000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.113871845000000,  0.250000000000000,  0.237973715000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.613871845000000,  0.250000000000000,  0.237973715000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.113871845000000,  0.250000000000000,  0.737973715000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.613871845000000,  0.250000000000000,  0.737973715000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 9    coordinates: [  0.363871845000000,  0.250000000000000,  0.012026285000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.863871845000000,  0.250000000000000,  0.012026285000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.363871845000000,  0.250000000000000,  0.512026285000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 12    coordinates: [  0.863871845000000,  0.250000000000000,  0.512026285000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 13    coordinates: [  0.136128155000000,  0.750000000000000,  0.487973715000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.636128155000000,  0.750000000000000,  0.487973715000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.136128155000000,  0.750000000000000,  0.987973715000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 16    coordinates: [  0.636128155000000,  0.750000000000000,  0.987973715000000 ]    mass: 30.973762    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.469299820000000,  0.044246200000000,  0.152975595000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.969299820000000,  0.044246200000000,  0.152975595000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.469299820000000,  0.044246200000000,  0.652975595000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.969299820000000,  0.044246200000000,  0.652975595000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.280700180000000,  0.544246200000000,  0.402975595000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.780700180000000,  0.544246200000000,  0.402975595000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.280700180000000,  0.544246200000000,  0.902975595000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 24    coordinates: [  0.780700180000000,  0.544246200000000,  0.902975595000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 25    coordinates: [  0.219299820000000,  0.044246200000000,  0.097024405000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.719299820000000,  0.044246200000000,  0.097024405000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.219299820000000,  0.044246200000000,  0.597024405000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.719299820000000,  0.044246200000000,  0.597024405000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.030700180000000,  0.955753800000000,  0.347024405000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.530700180000000,  0.955753800000000,  0.347024405000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 31    coordinates: [  0.030700180000000,  0.955753800000000,  0.847024405000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 32    coordinates: [  0.530700180000000,  0.955753800000000,  0.847024405000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 33    coordinates: [  0.469299820000000,  0.455753800000000,  0.152975595000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.969299820000000,  0.455753800000000,  0.152975595000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 35    coordinates: [  0.469299820000000,  0.455753800000000,  0.652975595000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 36    coordinates: [  0.969299820000000,  0.455753800000000,  0.652975595000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 37    coordinates: [  0.030700180000000,  0.544246200000000,  0.347024405000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.530700180000000,  0.544246200000000,  0.347024405000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.030700180000000,  0.544246200000000,  0.847024405000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 40    coordinates: [  0.530700180000000,  0.544246200000000,  0.847024405000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 41    coordinates: [  0.280700180000000,  0.955753800000000,  0.402975595000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.780700180000000,  0.955753800000000,  0.402975595000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 43    coordinates: [  0.280700180000000,  0.955753800000000,  0.902975595000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 44    coordinates: [  0.780700180000000,  0.955753800000000,  0.902975595000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 45    coordinates: [  0.219299820000000,  0.455753800000000,  0.097024405000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 46    coordinates: [  0.719299820000000,  0.455753800000000,  0.097024405000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 47    coordinates: [  0.219299820000000,  0.455753800000000,  0.597024405000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 48    coordinates: [  0.719299820000000,  0.455753800000000,  0.597024405000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 49    coordinates: [  0.176555385000000,  0.750000000000000,  0.208571400000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.676555385000000,  0.750000000000000,  0.208571400000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 51    coordinates: [  0.176555385000000,  0.750000000000000,  0.708571400000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 52    coordinates: [  0.676555385000000,  0.750000000000000,  0.708571400000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 53    coordinates: [  0.426555385000000,  0.750000000000000,  0.041428600000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 54    coordinates: [  0.926555385000000,  0.750000000000000,  0.041428600000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 55    coordinates: [  0.426555385000000,  0.750000000000000,  0.541428600000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 56    coordinates: [  0.926555385000000,  0.750000000000000,  0.541428600000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 57    coordinates: [  0.073444615000000,  0.250000000000000,  0.458571400000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.573444615000000,  0.250000000000000,  0.458571400000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 59    coordinates: [  0.073444615000000,  0.250000000000000,  0.958571400000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 60    coordinates: [  0.573444615000000,  0.250000000000000,  0.958571400000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 61    coordinates: [  0.323444615000000,  0.250000000000000,  0.291428600000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.823444615000000,  0.250000000000000,  0.291428600000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 63    coordinates: [  0.323444615000000,  0.250000000000000,  0.791428600000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 64    coordinates: [  0.823444615000000,  0.250000000000000,  0.791428600000000 ]    mass: 39.098300    reduced_to: 61  - symbol: Se # 65    coordinates: [  0.407566095000000,  0.750000000000000,  0.374072135000000 ]    mass: 78.960000    reduced_to: 65  - 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