# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/50faf072-80dc-46d1-a3c3-fb04f9599ae6/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 KBiF4 / Fd-3m (227) / materials id 581857](https://mdr.nims.go.jp/datasets/ca599a8a-0c8d-4608-a433-ef8da378472d)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.851260410000000,     5.851260410000000 ] # a  - [     5.851260410000000,     0.000000000000000,     5.851260410000000 ] # b  - [     5.851260410000000,     5.851260410000000,     0.000000000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300  - symbol: Bi # 5    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 208.980400  - symbol: F  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.781737750000000,  0.218262250000000,  0.218262250000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.468262250000000,  0.031737750000000,  0.468262250000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.468262250000000,  0.031737750000000,  0.031737750000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.468262250000000,  0.468262250000000,  0.031737750000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.781737750000000,  0.218262250000000,  0.781737750000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.218262250000000,  0.218262250000000,  0.781737750000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.031737750000000,  0.468262250000000,  0.468262250000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.218262250000000,  0.781737750000000,  0.218262250000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.781737750000000,  0.781737750000000,  0.218262250000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.031737750000000,  0.468262250000000,  0.031737750000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.218262250000000,  0.781737750000000,  0.781737750000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.031737750000000,  0.031737750000000,  0.468262250000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.085451674505117,     0.085451674505117,     0.085451674505117 ] # a*  - [     0.085451674505117,    -0.085451674505117,     0.085451674505117 ] # b*  - [     0.085451674505117,     0.085451674505117,    -0.085451674505117 ] # c*unit_cell:  lattice:  - [    11.702520820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.702520820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.702520820000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 11    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 15    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 16    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Bi # 17    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 19    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 22    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 23    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 24    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 25    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 26    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 27    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 28    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 29    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 30    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 31    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 32    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.718262250000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.250000000000000,  0.968262250000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.031737750000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.968262250000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.500000000000000,  0.781737750000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.718262250000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.468262250000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.718262250000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.281737750000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.750000000000000,  0.031737750000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.281737750000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.250000000000000,  0.750000000000000,  0.531737750000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 50    coordinates: [  0.718262250000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 51    coordinates: [  0.250000000000000,  0.468262250000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 52    coordinates: [  0.031737750000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 53    coordinates: [  0.250000000000000,  0.250000000000000,  0.468262250000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 55    coordinates: [  0.500000000000000,  0.281737750000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 56    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 57    coordinates: [  0.500000000000000,  0.500000000000000,  0.218262250000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 58    coordinates: [  0.468262250000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 59    coordinates: [  0.000000000000000,  0.218262250000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.781737750000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 61    coordinates: [  0.750000000000000,  0.531737750000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 62    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 63    coordinates: [  0.281737750000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 64    coordinates: [  0.250000000000000,  0.250000000000000,  0.031737750000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 66    coordinates: [  0.218262250000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 67    coordinates: [  0.750000000000000,  0.968262250000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 68    coordinates: [  0.531737750000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 69    coordinates: [  0.750000000000000,  0.750000000000000,  0.468262250000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 70    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 71    coordinates: [  0.000000000000000,  0.781737750000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.218262250000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 74    coordinates: [  0.968262250000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 75    coordinates: [  0.500000000000000,  0.718262250000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 76    coordinates: [  0.000000000000000,  0.000000000000000,  0.781737750000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 77    coordinates: [  0.250000000000000,  0.031737750000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 78    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 79    coordinates: [  0.781737750000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.031737750000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 81    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 82    coordinates: [  0.218262250000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 83    coordinates: [  0.750000000000000,  0.468262250000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 84    coordinates: [  0.531737750000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 85    coordinates: [  0.750000000000000,  0.250000000000000,  0.968262250000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 86    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 87    coordinates: [  0.000000000000000,  0.281737750000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 88    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 89    coordinates: [  0.000000000000000,  0.500000000000000,  0.718262250000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 90    coordinates: [  0.968262250000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 91    coordinates: [  0.500000000000000,  0.218262250000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 92    coordinates: [  0.000000000000000,  0.500000000000000,  0.281737750000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 93    coordinates: [  0.250000000000000,  0.531737750000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 94    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 95    coordinates: [  0.781737750000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 96    coordinates: [  0.750000000000000,  0.250000000000000,  0.531737750000000 ]    mass: 18.998403    reduced_to: 48supercell:  lattice:  - [    11.702520820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.702520820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.702520820000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 11    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 2  - 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