# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e00e4ca4-b035-4c88-bb76-1b0ec3965e0a/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 K2TaCuSe4 / Fddd (70) / materials id 8972](https://mdr.nims.go.jp/datasets/29a8a721-815d-440f-899f-bb4590238e60)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     6.716299180000000,    11.914762574999999 ] # a  - [     2.841314165000000,     0.000000000000000,    11.914762574999999 ] # b  - [     2.841314165000000,     6.716299180000000,     0.000000000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.819925490000000,  0.819925490000000,  0.180074510000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.180074510000000,  0.180074510000000,  0.819925490000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.430074510000000,  0.430074510000000,  0.069925490000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.069925490000000,  0.069925490000000,  0.430074510000000 ]    mass: 39.098300  - symbol: Cu # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 63.546000  - symbol: Cu # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Se # 7    coordinates: [  0.450697240000000,  0.164733920000000,  0.841958600000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.707389760000000,  0.408041400000000,  0.085266080000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.408041400000000,  0.707389760000000,  0.799302760000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.085266080000000,  0.799302760000000,  0.707389760000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.841958600000000,  0.542610240000000,  0.450697240000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.164733920000000,  0.450697240000000,  0.542610240000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.799302760000000,  0.085266080000000,  0.408041400000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.542610240000000,  0.841958600000000,  0.164733920000000 ]    mass: 78.960000  - symbol: Ta # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [    -0.175974908427629,     0.074445760470128,     0.041964747249695 ] # a*  - [     0.175974908427629,    -0.074445760470128,     0.041964747249695 ] # b*  - [     0.175974908427629,     0.074445760470128,    -0.041964747249695 ] # c*unit_cell:  lattice:  - [     5.682628330000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.432598360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.829525149999998 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.819925490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.680074510000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.930074510000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.069925490000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.319925490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.180074510000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.430074510000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.569925490000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.319925490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.180074510000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.430074510000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.569925490000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.819925490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.680074510000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 15    coordinates: [  0.750000000000000,  0.250000000000000,  0.930074510000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 16    coordinates: [  0.250000000000000,  0.250000000000000,  0.069925490000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Cu # 17    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 19    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 21    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 23    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Se # 25    coordinates: [  0.003346260000000,  0.646327920000000,  0.807715580000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.746653740000000,  0.396327920000000,  0.057715580000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.253346260000000,  0.603672080000000,  0.057715580000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.253346260000000,  0.396327920000000,  0.942284420000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.496653740000000,  0.646327920000000,  0.692284420000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.496653740000000,  0.853672080000000,  0.807715580000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.746653740000000,  0.603672080000000,  0.942284420000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.003346260000000,  0.853672080000000,  0.692284420000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.003346260000000,  0.146327920000000,  0.307715580000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 34    coordinates: [  0.746653740000000,  0.896327920000000,  0.557715580000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 35    coordinates: [  0.253346260000000,  0.103672080000000,  0.557715580000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 36    coordinates: [  0.253346260000000,  0.896327920000000,  0.442284420000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 37    coordinates: [  0.496653740000000,  0.146327920000000,  0.192284420000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 38    coordinates: [  0.496653740000000,  0.353672080000000,  0.307715580000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 39    coordinates: [  0.746653740000000,  0.103672080000000,  0.442284420000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 40    coordinates: [  0.003346260000000,  0.353672080000000,  0.192284420000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 41    coordinates: [  0.503346260000000,  0.646327920000000,  0.307715580000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 42    coordinates: [  0.246653740000000,  0.396327920000000,  0.557715580000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 43    coordinates: [  0.753346260000000,  0.603672080000000,  0.557715580000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 44    coordinates: [  0.753346260000000,  0.396327920000000,  0.442284420000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 45    coordinates: [  0.996653740000000,  0.646327920000000,  0.192284420000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 46    coordinates: [  0.996653740000000,  0.853672080000000,  0.307715580000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 47    coordinates: [  0.246653740000000,  0.603672080000000,  0.442284420000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 48    coordinates: [  0.503346260000000,  0.853672080000000,  0.192284420000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 49    coordinates: [  0.503346260000000,  0.146327920000000,  0.807715580000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 50    coordinates: [  0.246653740000000,  0.896327920000000,  0.057715580000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 51    coordinates: [  0.753346260000000,  0.103672080000000,  0.057715580000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 52    coordinates: [  0.753346260000000,  0.896327920000000,  0.942284420000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 53    coordinates: [  0.996653740000000,  0.146327920000000,  0.692284420000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 54    coordinates: [  0.996653740000000,  0.353672080000000,  0.807715580000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 55    coordinates: [  0.246653740000000,  0.103672080000000,  0.942284420000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 56    coordinates: [  0.503346260000000,  0.353672080000000,  0.692284420000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Ta # 57    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 58    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 59    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 60    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 61    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 62    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 64    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 58supercell:  lattice:  - [    11.365256660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.432598360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.829525149999998 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.500000000000000,  0.819925490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.500000000000000,  0.819925490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.680074510000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.680074510000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.125000000000000,  0.750000000000000,  0.930074510000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.625000000000000,  0.750000000000000,  0.930074510000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.375000000000000,  0.750000000000000,  0.069925490000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.875000000000000,  0.750000000000000,  0.069925490000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.319925490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.319925490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.180074510000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.180074510000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 13    coordinates: [  0.125000000000000,  0.250000000000000,  0.430074510000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.625000000000000,  0.250000000000000,  0.430074510000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 15    coordinates: [  0.375000000000000,  0.250000000000000,  0.569925490000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 16    coordinates: [  0.875000000000000,  0.250000000000000,  0.569925490000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.319925490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.319925490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.180074510000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.180074510000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 21    coordinates: [  0.375000000000000,  0.750000000000000,  0.430074510000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 22    coordinates: [  0.875000000000000,  0.750000000000000,  0.430074510000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 23    coordinates: [  0.125000000000000,  0.750000000000000,  0.569925490000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 24    coordinates: [  0.625000000000000,  0.750000000000000,  0.569925490000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.819925490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.819925490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 27    coordinates: [  0.250000000000000,  0.000000000000000,  0.680074510000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 28    coordinates: [  0.750000000000000,  0.000000000000000,  0.680074510000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 29    coordinates: [  0.375000000000000,  0.250000000000000,  0.930074510000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 30    coordinates: [  0.875000000000000,  0.250000000000000,  0.930074510000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 31    coordinates: [  0.125000000000000,  0.250000000000000,  0.069925490000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 32    coordinates: [  0.625000000000000,  0.250000000000000,  0.069925490000000 ]    mass: 39.098300    reduced_to: 7  - symbol: Cu # 33    coordinates: [  0.375000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 34    coordinates: [  0.875000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 37    coordinates: [  0.375000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 38    coordinates: [  0.875000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 41    coordinates: [  0.125000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 42    coordinates: [  0.625000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 45    coordinates: [  0.125000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 46    coordinates: [  0.625000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 47    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 48    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Se # 49    coordinates: [  0.001673130000000,  0.646327920000000,  0.807715580000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.501673130000000,  0.646327920000000,  0.807715580000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.373326870000000,  0.396327920000000,  0.057715580000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.873326870000000,  0.396327920000000,  0.057715580000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 53    coordinates: [  0.126673130000000,  0.603672080000000,  0.057715580000000 ]    mass: 78.960000    reduced_to: 53  - 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