# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b9a671ec-87bb-4efd-aa94-9b6fe632ccc4/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 KBi6BrO9 / Ia-3d (230) / materials id 555393](https://mdr.nims.go.jp/datasets/3473cc55-9f42-4581-b4ae-1271e9d75960)

## 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: "Ia-3d"  number: 230  Hall_symbol: "-I 4bd 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -8.581652965000000,     8.581652965000000,     8.581652965000000 ] # a  - [     8.581652965000000,    -8.581652965000000,     8.581652965000000 ] # b  - [     8.581652965000000,     8.581652965000000,    -8.581652965000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Bi # 9    coordinates: [  0.750000000000000,  0.014936980000000,  0.264936980000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.982567120000000,  0.965134240000000,  0.232567120000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.485063020000000,  0.750000000000000,  0.235063020000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.750000000000000,  0.514936980000000,  0.764936980000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.985063020000000,  0.750000000000000,  0.735063020000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.517432880000000,  0.267432880000000,  0.534865760000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.267432880000000,  0.232567120000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.250000000000000,  0.485063020000000,  0.235063020000000 ]    mass: 208.980400  - symbol: Bi # 17    coordinates: [  0.017432880000000,  0.482567120000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 18    coordinates: [  0.034865760000000,  0.767432880000000,  0.017432880000000 ]    mass: 208.980400  - symbol: Bi # 19    coordinates: [  0.982567120000000,  0.517432880000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 20    coordinates: [  0.514936980000000,  0.250000000000000,  0.764936980000000 ]    mass: 208.980400  - symbol: Bi # 21    coordinates: [  0.014936980000000,  0.250000000000000,  0.264936980000000 ]    mass: 208.980400  - symbol: Bi # 22    coordinates: [  0.764936980000000,  0.514936980000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 23    coordinates: [  0.485063020000000,  0.235063020000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 24    coordinates: [  0.232567120000000,  0.750000000000000,  0.267432880000000 ]    mass: 208.980400  - symbol: Bi # 25    coordinates: [  0.985063020000000,  0.735063020000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 26    coordinates: [  0.514936980000000,  0.764936980000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 27    coordinates: [  0.750000000000000,  0.982567120000000,  0.517432880000000 ]    mass: 208.980400  - symbol: Bi # 28    coordinates: [  0.267432880000000,  0.534865760000000,  0.517432880000000 ]    mass: 208.980400  - symbol: Bi # 29    coordinates: [  0.250000000000000,  0.264936980000000,  0.014936980000000 ]    mass: 208.980400  - symbol: Bi # 30    coordinates: [  0.767432880000000,  0.250000000000000,  0.732567120000000 ]    mass: 208.980400  - symbol: Bi # 31    coordinates: [  0.235063020000000,  0.250000000000000,  0.485063020000000 ]    mass: 208.980400  - symbol: Bi # 32    coordinates: [  0.735063020000000,  0.250000000000000,  0.985063020000000 ]    mass: 208.980400  - symbol: Bi # 33    coordinates: [  0.534865760000000,  0.517432880000000,  0.267432880000000 ]    mass: 208.980400  - symbol: Bi # 34    coordinates: [  0.767432880000000,  0.017432880000000,  0.034865760000000 ]    mass: 208.980400  - symbol: Bi # 35    coordinates: [  0.264936980000000,  0.750000000000000,  0.014936980000000 ]    mass: 208.980400  - symbol: Bi # 36    coordinates: [  0.250000000000000,  0.985063020000000,  0.735063020000000 ]    mass: 208.980400  - symbol: Bi # 37    coordinates: [  0.732567120000000,  0.465134240000000,  0.482567120000000 ]    mass: 208.980400  - symbol: Bi # 38    coordinates: [  0.250000000000000,  0.732567120000000,  0.767432880000000 ]    mass: 208.980400  - symbol: Bi # 39    coordinates: [  0.965134240000000,  0.232567120000000,  0.982567120000000 ]    mass: 208.980400  - symbol: Bi # 40    coordinates: [  0.750000000000000,  0.735063020000000,  0.985063020000000 ]    mass: 208.980400  - symbol: Bi # 41    coordinates: [  0.750000000000000,  0.235063020000000,  0.485063020000000 ]    mass: 208.980400  - symbol: Bi # 42    coordinates: [  0.735063020000000,  0.985063020000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 43    coordinates: [  0.732567120000000,  0.767432880000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 44    coordinates: [  0.750000000000000,  0.267432880000000,  0.232567120000000 ]    mass: 208.980400  - symbol: Bi # 45    coordinates: [  0.250000000000000,  0.017432880000000,  0.482567120000000 ]    mass: 208.980400  - symbol: Bi # 46    coordinates: [  0.017432880000000,  0.034865760000000,  0.767432880000000 ]    mass: 208.980400  - symbol: Bi # 47    coordinates: [  0.250000000000000,  0.764936980000000,  0.514936980000000 ]    mass: 208.980400  - symbol: Bi # 48    coordinates: [  0.482567120000000,  0.732567120000000,  0.465134240000000 ]    mass: 208.980400  - symbol: Bi # 49    coordinates: [  0.764936980000000,  0.750000000000000,  0.514936980000000 ]    mass: 208.980400  - symbol: Bi # 50    coordinates: [  0.517432880000000,  0.750000000000000,  0.982567120000000 ]    mass: 208.980400  - symbol: Bi # 51    coordinates: [  0.235063020000000,  0.485063020000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 52    coordinates: [  0.014936980000000,  0.264936980000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 53    coordinates: [  0.465134240000000,  0.482567120000000,  0.732567120000000 ]    mass: 208.980400  - symbol: Bi # 54    coordinates: [  0.482567120000000,  0.250000000000000,  0.017432880000000 ]    mass: 208.980400  - symbol: Bi # 55    coordinates: [  0.264936980000000,  0.014936980000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 56    coordinates: [  0.232567120000000,  0.982567120000000,  0.965134240000000 ]    mass: 208.980400  - symbol: Br # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 58    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 59    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 60    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 61    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 63    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 64    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000  - symbol: O  # 65    coordinates: [  0.712663760000000,  0.062907340000000,  0.651933720000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.350243580000000,  0.787336240000000,  0.439269960000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.560730040000000,  0.410973620000000,  0.348066280000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.750000000000000,  0.355521190000000,  0.144478810000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.350243580000000,  0.062907340000000,  0.910973620000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.649756420000000,  0.212663760000000,  0.560730040000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.848066280000000,  0.910973620000000,  0.060730040000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.855521190000000,  0.105521190000000,  0.211042380000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.062907340000000,  0.910973620000000,  0.350243580000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.937092660000000,  0.089026380000000,  0.649756420000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.144478810000000,  0.894478810000000,  0.788957620000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.850243580000000,  0.939269960000000,  0.287336240000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.939269960000000,  0.287336240000000,  0.850243580000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.394478810000000,  0.644478810000000,  0.288957620000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.151933720000000,  0.089026380000000,  0.939269960000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.651933720000000,  0.439269960000000,  0.589026380000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.060730040000000,  0.712663760000000,  0.149756420000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.787336240000000,  0.848066280000000,  0.437092660000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.410973620000000,  0.562907340000000,  0.850243580000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.287336240000000,  0.850243580000000,  0.939269960000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.062907340000000,  0.651933720000000,  0.712663760000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.437092660000000,  0.149756420000000,  0.589026380000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.288957620000000,  0.394478810000000,  0.644478810000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.712663760000000,  0.149756420000000,  0.060730040000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.850243580000000,  0.410973620000000,  0.562907340000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.560730040000000,  0.649756420000000,  0.212663760000000 ]    mass: 15.999400  - symbol: O  # 91    coordinates: [  0.894478810000000,  0.788957620000000,  0.144478810000000 ]    mass: 15.999400  - symbol: O  # 92    coordinates: [  0.910973620000000,  0.060730040000000,  0.848066280000000 ]    mass: 15.999400  - symbol: O  # 93    coordinates: [  0.711042380000000,  0.605521190000000,  0.355521190000000 ]    mass: 15.999400  - symbol: O  # 94    coordinates: [  0.939269960000000,  0.151933720000000,  0.089026380000000 ]    mass: 15.999400  - symbol: O  # 95    coordinates: [  0.355521190000000,  0.144478810000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 96    coordinates: [  0.212663760000000,  0.151933720000000,  0.562907340000000 ]    mass: 15.999400  - symbol: O  # 97    coordinates: [  0.105521190000000,  0.394478810000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 98    coordinates: [  0.439269960000000,  0.589026380000000,  0.651933720000000 ]    mass: 15.999400  - symbol: O  # 99    coordinates: [  0.848066280000000,  0.437092660000000,  0.787336240000000 ]    mass: 15.999400  - symbol: O  # 100    coordinates: [  0.060730040000000,  0.848066280000000,  0.910973620000000 ]    mass: 15.999400  - symbol: O  # 101    coordinates: [  0.649756420000000,  0.937092660000000,  0.089026380000000 ]    mass: 15.999400  - symbol: O  # 102    coordinates: [  0.149756420000000,  0.589026380000000,  0.437092660000000 ]    mass: 15.999400  - symbol: O  # 103    coordinates: [  0.750000000000000,  0.894478810000000,  0.605521190000000 ]    mass: 15.999400  - symbol: O  # 104    coordinates: [  0.439269960000000,  0.350243580000000,  0.787336240000000 ]    mass: 15.999400  - symbol: O  # 105    coordinates: [  0.105521190000000,  0.211042380000000,  0.855521190000000 ]    mass: 15.999400  - symbol: O  # 106    coordinates: [  0.787336240000000,  0.439269960000000,  0.350243580000000 ]    mass: 15.999400  - symbol: O  # 107    coordinates: [  0.250000000000000,  0.644478810000000,  0.855521190000000 ]    mass: 15.999400  - symbol: O  # 108    coordinates: [  0.589026380000000,  0.437092660000000,  0.149756420000000 ]    mass: 15.999400  - symbol: O  # 109    coordinates: [  0.562907340000000,  0.212663760000000,  0.151933720000000 ]    mass: 15.999400  - symbol: O  # 110    coordinates: [  0.410973620000000,  0.348066280000000,  0.560730040000000 ]    mass: 15.999400  - symbol: O  # 111    coordinates: [  0.644478810000000,  0.288957620000000,  0.394478810000000 ]    mass: 15.999400  - symbol: O  # 112    coordinates: [  0.287336240000000,  0.937092660000000,  0.348066280000000 ]    mass: 15.999400  - symbol: O  # 113    coordinates: [  0.348066280000000,  0.560730040000000,  0.410973620000000 ]    mass: 15.999400  - symbol: O  # 114    coordinates: [  0.348066280000000,  0.287336240000000,  0.937092660000000 ]    mass: 15.999400  - symbol: O  # 115    coordinates: [  0.151933720000000,  0.562907340000000,  0.212663760000000 ]    mass: 15.999400  - symbol: O  # 116    coordinates: [  0.937092660000000,  0.348066280000000,  0.287336240000000 ]    mass: 15.999400  - symbol: O  # 117    coordinates: [  0.910973620000000,  0.350243580000000,  0.062907340000000 ]    mass: 15.999400  - symbol: O  # 118    coordinates: [  0.644478810000000,  0.855521190000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 119    coordinates: [  0.562907340000000,  0.850243580000000,  0.410973620000000 ]    mass: 15.999400  - symbol: O  # 120    coordinates: [  0.788957620000000,  0.144478810000000,  0.894478810000000 ]    mass: 15.999400  - symbol: O  # 121    coordinates: [  0.089026380000000,  0.939269960000000,  0.151933720000000 ]    mass: 15.999400  - symbol: O  # 122    coordinates: [  0.149756420000000,  0.060730040000000,  0.712663760000000 ]    mass: 15.999400  - symbol: O  # 123    coordinates: [  0.605521190000000,  0.355521190000000,  0.711042380000000 ]    mass: 15.999400  - symbol: O  # 124    coordinates: [  0.855521190000000,  0.250000000000000,  0.644478810000000 ]    mass: 15.999400  - symbol: O  # 125    coordinates: [  0.394478810000000,  0.250000000000000,  0.105521190000000 ]    mass: 15.999400  - symbol: O  # 126    coordinates: [  0.250000000000000,  0.105521190000000,  0.394478810000000 ]    mass: 15.999400  - symbol: O  # 127    coordinates: [  0.211042380000000,  0.855521190000000,  0.105521190000000 ]    mass: 15.999400  - symbol: O  # 128    coordinates: [  0.437092660000000,  0.787336240000000,  0.848066280000000 ]    mass: 15.999400  - symbol: O  # 129    coordinates: [  0.144478810000000,  0.750000000000000,  0.355521190000000 ]    mass: 15.999400  - symbol: O  # 130    coordinates: [  0.605521190000000,  0.750000000000000,  0.894478810000000 ]    mass: 15.999400  - symbol: O  # 131    coordinates: [  0.651933720000000,  0.712663760000000,  0.062907340000000 ]    mass: 15.999400  - symbol: O  # 132    coordinates: [  0.355521190000000,  0.711042380000000,  0.605521190000000 ]    mass: 15.999400  - symbol: O  # 133    coordinates: [  0.089026380000000,  0.649756420000000,  0.937092660000000 ]    mass: 15.999400  - symbol: O  # 134    coordinates: [  0.212663760000000,  0.560730040000000,  0.649756420000000 ]    mass: 15.999400  - symbol: O  # 135    coordinates: [  0.589026380000000,  0.651933720000000,  0.439269960000000 ]    mass: 15.999400  - symbol: O  # 136    coordinates: [  0.894478810000000,  0.605521190000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.058263833557385,     0.058263833557385 ] # a*  - [     0.058263833557385,     0.000000000000000,     0.058263833557385 ] # b*  - [     0.058263833557385,     0.058263833557385,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    17.163305930000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.163305930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.163305930000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 5  - 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