# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9020831a-051a-494e-962c-260abe0d60b8/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 K6Cd4Sn3Se13 / R3m (160) / materials id 6296](https://mdr.nims.go.jp/datasets/4b876c02-3262-473d-a22f-47783e83cbff)

## 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: "R3m"  number: 160  Hall_symbol: "R 3 -2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.391245563333340,     4.267337609999996,     5.216867606666661 ] # a  - [    -7.391245556666658,     4.267337609999996,     5.216867606666661 ] # b  - [    -0.000000006666659,    -8.534675220000004,     5.216867606666661 ] # c  points:  - symbol: K  # 1    coordinates: [  0.361386980000000,  0.361387000000001,  0.796664460000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.361386980000000,  0.796664480000001,  0.361386980000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.796664460000000,  0.361387000000002,  0.361386980000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.576431180000000,  0.007345910000003,  0.007345920000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.007345920000000,  0.007345910000003,  0.576431180000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.007345920000000,  0.576431170000003,  0.007345920000000 ]    mass: 39.098300  - symbol: Se # 7    coordinates: [  0.389372910000000,  0.682843650000002,  0.979635870000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.684695830000000,  0.684695830000002,  0.684695830000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.564506620000000,  0.564506630000001,  0.269143800000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.269143800000000,  0.564506630000001,  0.564506620000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.564506620000000,  0.269143810000001,  0.564506620000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.064751340000000,  0.818469480000002,  0.818469480000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.818469480000000,  0.064751340000002,  0.818469480000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.818469480000000,  0.818469480000002,  0.064751340000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.979635870000000,  0.682843650000002,  0.389372910000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.389372910000000,  0.979635880000002,  0.682843640000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.682843640000000,  0.389372920000002,  0.979635870000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.979635870000000,  0.389372920000002,  0.682843640000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.682843640000000,  0.979635880000002,  0.389372910000000 ]    mass: 78.960000  - symbol: Cd # 20    coordinates: [  0.519804820000000,  0.519804820000002,  0.519804820000000 ]    mass: 112.411000  - symbol: Cd # 21    coordinates: [  0.932984790000000,  0.637091450000002,  0.637091440000000 ]    mass: 112.411000  - symbol: Cd # 22    coordinates: [  0.637091440000000,  0.932984800000002,  0.637091440000000 ]    mass: 112.411000  - symbol: Cd # 23    coordinates: [  0.637091440000000,  0.637091450000002,  0.932984790000000 ]    mass: 112.411000  - symbol: Sn # 24    coordinates: [  0.756224700000000,  0.756224680000002,  0.291328580000000 ]    mass: 118.710000  - symbol: Sn # 25    coordinates: [  0.291328580000000,  0.756224680000002,  0.756224700000000 ]    mass: 118.710000  - symbol: Sn # 26    coordinates: [  0.756224700000000,  0.291328560000002,  0.756224700000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.067647596868639,     0.039056358243278,     0.063895302404716 ] # a*  - [    -0.067647596868639,     0.039056358348961,     0.063895302404716 ] # b*  - [    -0.000000000000000,    -0.078112716592239,     0.063895302404716 ] # c*unit_cell:  lattice:  - [    14.782491120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.391245550000000,    12.802012830000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.650602820000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.854907500000000,  0.709815020000000,  0.506479480000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.854907500000000,  0.145092500000000,  0.506479480000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.290184980000000,  0.145092500000000,  0.506479480000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.712723510000000,  0.856361750000000,  0.863707670000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.143638250000000,  0.287276490000000,  0.863707670000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.143638250000000,  0.856361750000000,  0.863707670000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.521574160000000,  0.043148360000000,  0.839812820000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.521574160000000,  0.478425840000000,  0.839812820000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 9    coordinates: [  0.956851640000000,  0.478425840000000,  0.839812820000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 10    coordinates: [  0.379390170000000,  0.189695090000000,  0.197041000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 11    coordinates: [  0.810304910000000,  0.620609830000000,  0.197041000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 12    coordinates: [  0.810304910000000,  0.189695090000000,  0.197041000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 13    coordinates: [  0.188240830000000,  0.376481690000000,  0.173146150000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.188240830000000,  0.811759170000000,  0.173146150000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 15    coordinates: [  0.623518310000000,  0.811759170000000,  0.173146150000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 16    coordinates: [  0.046056840000000,  0.523028420000000,  0.530374330000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 17    coordinates: [  0.476971580000000,  0.953943160000000,  0.530374330000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 18    coordinates: [  0.476971580000000,  0.523028420000000,  0.530374330000000 ]    mass: 39.098300    reduced_to: 6  - symbol: Se # 19    coordinates: [  0.705422100000000,  0.704314940000000,  0.683950810000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.684695830000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.098454270000000,  0.196908550000000,  0.466052350000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.803091450000000,  0.901545730000000,  0.466052350000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.098454270000000,  0.901545730000000,  0.466052350000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.497521240000000,  0.748760620000000,  0.567230100000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.251239380000000,  0.748760620000000,  0.567230100000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.251239380000000,  0.502478760000000,  0.567230100000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.295685060000000,  0.294577900000000,  0.683950810000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.705422100000000,  0.001107170000000,  0.683950810000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.998892830000000,  0.704314940000000,  0.683950810000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.295685060000000,  0.001107170000000,  0.683950810000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.998892830000000,  0.294577900000000,  0.683950810000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.372088770000000,  0.037648280000000,  0.017284150000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.018029170000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 34    coordinates: [  0.765120940000000,  0.530241880000000,  0.799385680000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 35    coordinates: [  0.469758120000000,  0.234879060000000,  0.799385680000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 36    coordinates: [  0.765120940000000,  0.234879060000000,  0.799385680000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 37    coordinates: [  0.164187910000000,  0.082093950000000,  0.900563430000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 38    coordinates: [  0.917906050000000,  0.082093950000000,  0.900563430000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 39    coordinates: [  0.917906050000000,  0.835812090000000,  0.900563430000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 40    coordinates: [  0.962351720000000,  0.627911230000000,  0.017284150000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 41    coordinates: [  0.372088770000000,  0.334440500000000,  0.017284150000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 42    coordinates: [  0.665559500000000,  0.037648280000000,  0.017284150000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 43    coordinates: [  0.962351720000000,  0.334440500000000,  0.017284150000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 44    coordinates: [  0.665559500000000,  0.627911230000000,  0.017284150000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 45    coordinates: [  0.038755430000000,  0.370981610000000,  0.350617480000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.351362500000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 47    coordinates: [  0.431787600000000,  0.863575210000000,  0.132719020000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 48    coordinates: [  0.136424790000000,  0.568212400000000,  0.132719020000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 49    coordinates: [  0.431787600000000,  0.568212400000000,  0.132719020000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 50    coordinates: [  0.830854570000000,  0.415427290000000,  0.233896760000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 51    coordinates: [  0.584572710000000,  0.415427290000000,  0.233896760000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 52    coordinates: [  0.584572710000000,  0.169145430000000,  0.233896760000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 53    coordinates: [  0.629018390000000,  0.961244570000000,  0.350617480000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 54    coordinates: [  0.038755430000000,  0.667773830000000,  0.350617480000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 55    coordinates: [  0.332226170000000,  0.370981610000000,  0.350617480000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 56    coordinates: [  0.629018390000000,  0.667773830000000,  0.350617480000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 57    coordinates: [  0.332226170000000,  0.961244570000000,  0.350617480000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Cd # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.519804820000000 ]    mass: 112.411000    reduced_to: 58  - symbol: Cd # 59    coordinates: [  0.197262230000000,  0.098631120000000,  0.735722560000000 ]    mass: 112.411000    reduced_to: 59  - symbol: Cd # 60    coordinates: [  0.901368880000000,  0.098631120000000,  0.735722560000000 ]    mass: 112.411000    reduced_to: 60  - symbol: Cd # 61    coordinates: [  0.901368880000000,  0.802737770000000,  0.735722560000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 62    coordinates: [  0.666666670000000,  0.333333330000000,  0.853138150000000 ]    mass: 112.411000    reduced_to: 58  - symbol: Cd # 63    coordinates: [  0.863928900000000,  0.431964450000000,  0.069055890000000 ]    mass: 112.411000    reduced_to: 59  - symbol: Cd # 64    coordinates: [  0.568035550000000,  0.431964450000000,  0.069055890000000 ]    mass: 112.411000    reduced_to: 60  - symbol: Cd # 65    coordinates: [  0.568035550000000,  0.136071100000000,  0.069055890000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.186471490000000 ]    mass: 112.411000    reduced_to: 58  - symbol: Cd # 67    coordinates: [  0.530595560000000,  0.765297790000000,  0.402389230000000 ]    mass: 112.411000    reduced_to: 59  - symbol: Cd # 68    coordinates: [  0.234702210000000,  0.765297790000000,  0.402389230000000 ]    mass: 112.411000    reduced_to: 60  - symbol: Cd # 69    coordinates: [  0.234702210000000,  0.469404440000000,  0.402389230000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Sn # 70    coordinates: [  0.154965380000000,  0.309930740000000,  0.601259320000000 ]    mass: 118.710000    reduced_to: 70  - symbol: Sn # 71    coordinates: [  0.690069260000000,  0.845034620000000,  0.601259320000000 ]    mass: 118.710000    reduced_to: 71  - symbol: Sn # 72    coordinates: [  0.154965380000000,  0.845034620000000,  0.601259320000000 ]    mass: 118.710000    reduced_to: 72  - symbol: Sn # 73    coordinates: [  0.821632040000000,  0.643264080000000,  0.934592650000000 ]    mass: 118.710000    reduced_to: 70  - symbol: Sn # 74    coordinates: [  0.356735920000000,  0.178367960000000,  0.934592650000000 ]    mass: 118.710000    reduced_to: 71  - symbol: Sn # 75    coordinates: [  0.821632040000000,  0.178367960000000,  0.934592650000000 ]    mass: 118.710000    reduced_to: 72  - symbol: Sn # 76    coordinates: [  0.488298710000000,  0.976597410000000,  0.267925980000000 ]    mass: 118.710000    reduced_to: 70  - symbol: Sn # 77    coordinates: [  0.023402590000000,  0.511701290000000,  0.267925980000000 ]    mass: 118.710000    reduced_to: 71  - symbol: Sn # 78    coordinates: [  0.488298710000000,  0.511701290000000,  0.267925980000000 ]    mass: 118.710000    reduced_to: 72supercell:  lattice:  - [    14.782491120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.391245550000000,    12.802012830000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.650602820000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.854907500000000,  0.709815020000000,  0.506479480000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.854907500000000,  0.145092500000000,  0.506479480000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.290184980000000,  0.145092500000000,  0.506479480000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.712723510000000,  0.856361750000000,  0.863707670000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.143638250000000,  0.287276490000000,  0.863707670000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.143638250000000,  0.856361750000000,  0.863707670000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.521574160000000,  0.043148360000000,  0.839812820000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.521574160000000,  0.478425840000000,  0.839812820000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 9    coordinates: [  0.956851640000000,  0.478425840000000,  0.839812820000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 10    coordinates: [  0.379390170000000,  0.189695090000000,  0.197041000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 11    coordinates: [  0.810304910000000,  0.620609830000000,  0.197041000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 12    coordinates: [  0.810304910000000,  0.189695090000000,  0.197041000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 13    coordinates: [  0.188240830000000,  0.376481690000000,  0.173146150000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.188240830000000,  0.811759170000000,  0.173146150000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 15    coordinates: [  0.623518310000000,  0.811759170000000,  0.173146150000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 16    coordinates: [  0.046056840000000,  0.523028420000000,  0.530374330000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 17    coordinates: [  0.476971580000000,  0.953943160000000,  0.530374330000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 18    coordinates: [  0.476971580000000,  0.523028420000000,  0.530374330000000 ]    mass: 39.098300    reduced_to: 6  - symbol: Se # 19    coordinates: [  0.705422100000000,  0.704314940000000,  0.683950810000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.684695830000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.098454270000000,  0.196908550000000,  0.466052350000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.803091450000000,  0.901545730000000,  0.466052350000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.098454270000000,  0.901545730000000,  0.466052350000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.497521240000000,  0.748760620000000,  0.567230100000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.251239380000000,  0.748760620000000,  0.567230100000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.251239380000000,  0.502478760000000,  0.567230100000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.295685060000000,  0.294577900000000,  0.683950810000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.705422100000000,  0.001107170000000,  0.683950810000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.998892830000000,  0.704314940000000,  0.683950810000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.295685060000000,  0.001107170000000,  0.683950810000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.998892830000000,  0.294577900000000,  0.683950810000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.372088770000000,  0.037648280000000,  0.017284150000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.018029170000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 34    coordinates: [  0.765120940000000,  0.530241880000000,  0.799385680000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 35    coordinates: [  0.469758120000000,  0.234879060000000,  0.799385680000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 36    coordinates: [  0.765120940000000,  0.234879060000000,  0.799385680000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 37    coordinates: [  0.164187910000000,  0.082093950000000,  0.900563430000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 38    coordinates: [  0.917906050000000,  0.082093950000000,  0.900563430000000 ]    mass: 78.960000    reduced_to: 25  - 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