# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eba970c7-e0c9-4da2-a071-af4209b6f0b2/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 K4Sn(TeSe)2 / Pnma (62) / materials id 569427](https://mdr.nims.go.jp/datasets/4d2816bb-c399-4f2c-b2fb-47be7b8a07dc)

## 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:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    14.749725860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.688310840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.434866570000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.271832920000000,  0.464903230000000,  0.149571620000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.271832920000000,  0.035096770000000,  0.149571620000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.428638480000000,  0.750000000000000,  0.984216320000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.571361520000000,  0.250000000000000,  0.015783680000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.228167080000000,  0.964903230000000,  0.649571620000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.771832920000000,  0.035096770000000,  0.350428380000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.728167080000000,  0.964903230000000,  0.850428380000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.771832920000000,  0.464903230000000,  0.350428380000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.071361520000000,  0.250000000000000,  0.484216320000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.228167080000000,  0.535096770000000,  0.649571620000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.928638480000000,  0.750000000000000,  0.515783680000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.728167080000000,  0.535096770000000,  0.850428380000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Sn # 17    coordinates: [  0.840174020000000,  0.250000000000000,  0.729570370000000 ]    mass: 118.710000  - symbol: Sn # 18    coordinates: [  0.340174020000000,  0.250000000000000,  0.770429630000000 ]    mass: 118.710000  - symbol: Sn # 19    coordinates: [  0.659825980000000,  0.750000000000000,  0.229570370000000 ]    mass: 118.710000  - symbol: Sn # 20    coordinates: [  0.159825980000000,  0.750000000000000,  0.270429630000000 ]    mass: 118.710000  - symbol: Te # 21    coordinates: [  0.668677140000000,  0.750000000000000,  0.557879620000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.331322860000000,  0.250000000000000,  0.442120380000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.336848700000000,  0.750000000000000,  0.383227940000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.836848700000000,  0.750000000000000,  0.116772060000000 ]    mass: 127.600000  - symbol: Te # 25    coordinates: [  0.831322860000000,  0.250000000000000,  0.057879620000000 ]    mass: 127.600000  - symbol: Te # 26    coordinates: [  0.168677140000000,  0.750000000000000,  0.942120380000000 ]    mass: 127.600000  - symbol: Te # 27    coordinates: [  0.663151300000000,  0.250000000000000,  0.616772060000000 ]    mass: 127.600000  - symbol: Te # 28    coordinates: [  0.163151300000000,  0.250000000000000,  0.883227940000000 ]    mass: 127.600000  - symbol: Se # 29    coordinates: [  0.420337700000000,  0.445517970000000,  0.861448700000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.920337700000000,  0.054482030000000,  0.638551300000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.079662300000000,  0.945517970000000,  0.361448700000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.079662300000000,  0.554482030000000,  0.361448700000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.579662300000000,  0.554482030000000,  0.138551300000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.420337700000000,  0.054482030000000,  0.861448700000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.579662300000000,  0.945517970000000,  0.138551300000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.920337700000000,  0.445517970000000,  0.638551300000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.067797870244620,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.093560153233717,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.118555520908495 ] # c*unit_cell:  lattice:  - [    14.749725860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.688310840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.434866570000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.271832920000000,  0.464903230000000,  0.149571620000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.271832920000000,  0.035096770000000,  0.149571620000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.428638480000000,  0.750000000000000,  0.984216320000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.571361520000000,  0.250000000000000,  0.015783680000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.228167080000000,  0.964903230000000,  0.649571620000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.771832920000000,  0.035096770000000,  0.350428380000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.728167080000000,  0.964903230000000,  0.850428380000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.771832920000000,  0.464903230000000,  0.350428380000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.071361520000000,  0.250000000000000,  0.484216320000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.228167080000000,  0.535096770000000,  0.649571620000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.928638480000000,  0.750000000000000,  0.515783680000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.728167080000000,  0.535096770000000,  0.850428380000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 16  - symbol: Sn # 17    coordinates: [  0.840174020000000,  0.250000000000000,  0.729570370000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 18    coordinates: [  0.340174020000000,  0.250000000000000,  0.770429630000000 ]    mass: 118.710000    reduced_to: 18  - symbol: Sn # 19    coordinates: [  0.659825980000000,  0.750000000000000,  0.229570370000000 ]    mass: 118.710000    reduced_to: 19  - symbol: Sn # 20    coordinates: [  0.159825980000000,  0.750000000000000,  0.270429630000000 ]    mass: 118.710000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.668677140000000,  0.750000000000000,  0.557879620000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.331322860000000,  0.250000000000000,  0.442120380000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.336848700000000,  0.750000000000000,  0.383227940000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.836848700000000,  0.750000000000000,  0.116772060000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.831322860000000,  0.250000000000000,  0.057879620000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.168677140000000,  0.750000000000000,  0.942120380000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 27    coordinates: [  0.663151300000000,  0.250000000000000,  0.616772060000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.163151300000000,  0.250000000000000,  0.883227940000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.420337700000000,  0.445517970000000,  0.861448700000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.920337700000000,  0.054482030000000,  0.638551300000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.079662300000000,  0.945517970000000,  0.361448700000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.079662300000000,  0.554482030000000,  0.361448700000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.579662300000000,  0.554482030000000,  0.138551300000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.420337700000000,  0.054482030000000,  0.861448700000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.579662300000000,  0.945517970000000,  0.138551300000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.920337700000000,  0.445517970000000,  0.638551300000000 ]    mass: 78.960000    reduced_to: 36supercell:  lattice:  - [    14.749725860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.376621680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.869733140000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.271832920000000,  0.232451615000000,  0.074785810000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.271832920000000,  0.732451615000000,  0.074785810000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.271832920000000,  0.232451615000000,  0.574785810000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.271832920000000,  0.732451615000000,  0.574785810000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.271832920000000,  0.017548385000000,  0.074785810000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.271832920000000,  0.517548385000000,  0.074785810000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.271832920000000,  0.017548385000000,  0.574785810000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.271832920000000,  0.517548385000000,  0.574785810000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.428638480000000,  0.375000000000000,  0.492108160000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.428638480000000,  0.875000000000000,  0.492108160000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.428638480000000,  0.375000000000000,  0.992108160000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.428638480000000,  0.875000000000000,  0.992108160000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.571361520000000,  0.125000000000000,  0.007891840000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.571361520000000,  0.625000000000000,  0.007891840000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.571361520000000,  0.125000000000000,  0.507891840000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.571361520000000,  0.625000000000000,  0.507891840000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.228167080000000,  0.482451615000000,  0.324785810000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.228167080000000,  0.982451615000000,  0.324785810000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.228167080000000,  0.482451615000000,  0.824785810000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 24    coordinates: [  0.228167080000000,  0.982451615000000,  0.824785810000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 25    coordinates: [  0.771832920000000,  0.017548385000000,  0.175214190000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.771832920000000,  0.517548385000000,  0.175214190000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.771832920000000,  0.017548385000000,  0.675214190000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.771832920000000,  0.517548385000000,  0.675214190000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.728167080000000,  0.482451615000000,  0.425214190000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.728167080000000,  0.982451615000000,  0.425214190000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 31    coordinates: [  0.728167080000000,  0.482451615000000,  0.925214190000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 32    coordinates: [  0.728167080000000,  0.982451615000000,  0.925214190000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 33    coordinates: [  0.771832920000000,  0.232451615000000,  0.175214190000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.771832920000000,  0.732451615000000,  0.175214190000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 35    coordinates: [  0.771832920000000,  0.232451615000000,  0.675214190000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 36    coordinates: [  0.771832920000000,  0.732451615000000,  0.675214190000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 40    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 41    coordinates: [  0.071361520000000,  0.125000000000000,  0.242108160000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.071361520000000,  0.625000000000000,  0.242108160000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 43    coordinates: [  0.071361520000000,  0.125000000000000,  0.742108160000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 44    coordinates: [  0.071361520000000,  0.625000000000000,  0.742108160000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 45    coordinates: [  0.228167080000000,  0.267548385000000,  0.324785810000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 46    coordinates: [  0.228167080000000,  0.767548385000000,  0.324785810000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 47    coordinates: [  0.228167080000000,  0.267548385000000,  0.824785810000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 48    coordinates: [  0.228167080000000,  0.767548385000000,  0.824785810000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 49    coordinates: [  0.928638480000000,  0.375000000000000,  0.257891840000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.928638480000000,  0.875000000000000,  0.257891840000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 51    coordinates: [  0.928638480000000,  0.375000000000000,  0.757891840000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 52    coordinates: [  0.928638480000000,  0.875000000000000,  0.757891840000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 54    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 57    coordinates: [  0.728167080000000,  0.267548385000000,  0.425214190000000 ]    mass: 39.098300    reduced_to: 57  - 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