# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57888ed9-713b-4a38-b293-5a71b926dfbd/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 KBi6ClO9 / Ia-3d (230) / materials id 557071](https://mdr.nims.go.jp/datasets/0758c3cf-2911-41e4-babd-7541b544605d)

## 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:  - [    -8.552379265000001,     8.552379265000001,     8.552379265000001 ] # a  - [     8.552379265000001,    -8.552379265000001,     8.552379265000001 ] # b  - [     8.552379265000001,     8.552379265000001,    -8.552379265000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Bi # 9    coordinates: [  0.750000000000000,  0.015961730000000,  0.265961730000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.984038270000000,  0.750000000000000,  0.734038270000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.734038270000000,  0.984038270000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.250000000000000,  0.265961730000000,  0.015961730000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.965440400000000,  0.232720200000000,  0.982720200000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.517279800000000,  0.750000000000000,  0.982720200000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.734038270000000,  0.250000000000000,  0.984038270000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.732720200000000,  0.465440400000000,  0.482720200000000 ]    mass: 208.980400  - symbol: Bi # 17    coordinates: [  0.015961730000000,  0.265961730000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 18    coordinates: [  0.750000000000000,  0.515961730000000,  0.765961730000000 ]    mass: 208.980400  - symbol: Bi # 19    coordinates: [  0.267279800000000,  0.534559600000000,  0.517279800000000 ]    mass: 208.980400  - symbol: Bi # 20    coordinates: [  0.750000000000000,  0.982720200000000,  0.517279800000000 ]    mass: 208.980400  - symbol: Bi # 21    coordinates: [  0.982720200000000,  0.517279800000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 22    coordinates: [  0.234038270000000,  0.484038270000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 23    coordinates: [  0.017279800000000,  0.034559600000000,  0.767279800000000 ]    mass: 208.980400  - symbol: Bi # 24    coordinates: [  0.250000000000000,  0.732720200000000,  0.767279800000000 ]    mass: 208.980400  - symbol: Bi # 25    coordinates: [  0.465440400000000,  0.482720200000000,  0.732720200000000 ]    mass: 208.980400  - symbol: Bi # 26    coordinates: [  0.232720200000000,  0.750000000000000,  0.267279800000000 ]    mass: 208.980400  - symbol: Bi # 27    coordinates: [  0.484038270000000,  0.750000000000000,  0.234038270000000 ]    mass: 208.980400  - symbol: Bi # 28    coordinates: [  0.534559600000000,  0.517279800000000,  0.267279800000000 ]    mass: 208.980400  - symbol: Bi # 29    coordinates: [  0.015961730000000,  0.250000000000000,  0.265961730000000 ]    mass: 208.980400  - symbol: Bi # 30    coordinates: [  0.732720200000000,  0.767279800000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 31    coordinates: [  0.017279800000000,  0.482720200000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 32    coordinates: [  0.482720200000000,  0.250000000000000,  0.017279800000000 ]    mass: 208.980400  - symbol: Bi # 33    coordinates: [  0.232720200000000,  0.982720200000000,  0.965440400000000 ]    mass: 208.980400  - symbol: Bi # 34    coordinates: [  0.250000000000000,  0.484038270000000,  0.234038270000000 ]    mass: 208.980400  - symbol: Bi # 35    coordinates: [  0.767279800000000,  0.017279800000000,  0.034559600000000 ]    mass: 208.980400  - symbol: Bi # 36    coordinates: [  0.267279800000000,  0.232720200000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 37    coordinates: [  0.250000000000000,  0.984038270000000,  0.734038270000000 ]    mass: 208.980400  - symbol: Bi # 38    coordinates: [  0.750000000000000,  0.734038270000000,  0.984038270000000 ]    mass: 208.980400  - symbol: Bi # 39    coordinates: [  0.250000000000000,  0.017279800000000,  0.482720200000000 ]    mass: 208.980400  - symbol: Bi # 40    coordinates: [  0.484038270000000,  0.234038270000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 41    coordinates: [  0.515961730000000,  0.765961730000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 42    coordinates: [  0.517279800000000,  0.267279800000000,  0.534559600000000 ]    mass: 208.980400  - symbol: Bi # 43    coordinates: [  0.482720200000000,  0.732720200000000,  0.465440400000000 ]    mass: 208.980400  - symbol: Bi # 44    coordinates: [  0.765961730000000,  0.515961730000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 45    coordinates: [  0.982720200000000,  0.965440400000000,  0.232720200000000 ]    mass: 208.980400  - symbol: Bi # 46    coordinates: [  0.765961730000000,  0.750000000000000,  0.515961730000000 ]    mass: 208.980400  - symbol: Bi # 47    coordinates: [  0.750000000000000,  0.234038270000000,  0.484038270000000 ]    mass: 208.980400  - symbol: Bi # 48    coordinates: [  0.984038270000000,  0.734038270000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 49    coordinates: [  0.767279800000000,  0.250000000000000,  0.732720200000000 ]    mass: 208.980400  - symbol: Bi # 50    coordinates: [  0.250000000000000,  0.765961730000000,  0.515961730000000 ]    mass: 208.980400  - symbol: Bi # 51    coordinates: [  0.750000000000000,  0.267279800000000,  0.232720200000000 ]    mass: 208.980400  - symbol: Bi # 52    coordinates: [  0.034559600000000,  0.767279800000000,  0.017279800000000 ]    mass: 208.980400  - symbol: Bi # 53    coordinates: [  0.265961730000000,  0.015961730000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 54    coordinates: [  0.515961730000000,  0.250000000000000,  0.765961730000000 ]    mass: 208.980400  - symbol: Bi # 55    coordinates: [  0.265961730000000,  0.750000000000000,  0.015961730000000 ]    mass: 208.980400  - symbol: Bi # 56    coordinates: [  0.234038270000000,  0.250000000000000,  0.484038270000000 ]    mass: 208.980400  - symbol: Cl # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 61    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 62    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 63    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 64    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 35.453000  - symbol: O  # 65    coordinates: [  0.711492340000000,  0.605746170000000,  0.355746170000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.105746170000000,  0.211492340000000,  0.855746170000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.562373210000000,  0.212035930000000,  0.151935520000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.937626790000000,  0.348064480000000,  0.287964070000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.850337280000000,  0.410437690000000,  0.562373210000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.348064480000000,  0.560100410000000,  0.410437690000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.439899590000000,  0.589562310000000,  0.651935520000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.060100410000000,  0.848064480000000,  0.910437690000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.787964070000000,  0.848064480000000,  0.437626790000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.211492340000000,  0.855746170000000,  0.105746170000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.437626790000000,  0.787964070000000,  0.848064480000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.651935520000000,  0.439899590000000,  0.589562310000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.287964070000000,  0.937626790000000,  0.348064480000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.560100410000000,  0.649662720000000,  0.212035930000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.788507660000000,  0.144253830000000,  0.894253830000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.605746170000000,  0.355746170000000,  0.711492340000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.149662720000000,  0.060100410000000,  0.712035930000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.062373210000000,  0.910437690000000,  0.350337280000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.910437690000000,  0.350337280000000,  0.062373210000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.060100410000000,  0.712035930000000,  0.149662720000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.787964070000000,  0.439899590000000,  0.350337280000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.149662720000000,  0.589562310000000,  0.437626790000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.560100410000000,  0.410437690000000,  0.348064480000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.410437690000000,  0.562373210000000,  0.850337280000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.712035930000000,  0.149662720000000,  0.060100410000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.848064480000000,  0.910437690000000,  0.060100410000000 ]    mass: 15.999400  - symbol: O  # 91    coordinates: [  0.712035930000000,  0.062373210000000,  0.651935520000000 ]    mass: 15.999400  - symbol: O  # 92    coordinates: [  0.350337280000000,  0.787964070000000,  0.439899590000000 ]    mass: 15.999400  - symbol: O  # 93    coordinates: [  0.848064480000000,  0.437626790000000,  0.787964070000000 ]    mass: 15.999400  - symbol: O  # 94    coordinates: [  0.250000000000000,  0.644253830000000,  0.855746170000000 ]    mass: 15.999400  - symbol: O  # 95    coordinates: [  0.910437690000000,  0.060100410000000,  0.848064480000000 ]    mass: 15.999400  - symbol: O  # 96    coordinates: [  0.410437690000000,  0.348064480000000,  0.560100410000000 ]    mass: 15.999400  - symbol: O  # 97    coordinates: [  0.894253830000000,  0.788507660000000,  0.144253830000000 ]    mass: 15.999400  - symbol: O  # 98    coordinates: [  0.144253830000000,  0.894253830000000,  0.788507660000000 ]    mass: 15.999400  - symbol: O  # 99    coordinates: [  0.212035930000000,  0.151935520000000,  0.562373210000000 ]    mass: 15.999400  - symbol: O  # 100    coordinates: [  0.250000000000000,  0.105746170000000,  0.394253830000000 ]    mass: 15.999400  - symbol: O  # 101    coordinates: [  0.939899590000000,  0.287964070000000,  0.850337280000000 ]    mass: 15.999400  - symbol: O  # 102    coordinates: [  0.151935520000000,  0.562373210000000,  0.212035930000000 ]    mass: 15.999400  - symbol: O  # 103    coordinates: [  0.649662720000000,  0.212035930000000,  0.560100410000000 ]    mass: 15.999400  - symbol: O  # 104    coordinates: [  0.348064480000000,  0.287964070000000,  0.937626790000000 ]    mass: 15.999400  - symbol: O  # 105    coordinates: [  0.651935520000000,  0.712035930000000,  0.062373210000000 ]    mass: 15.999400  - symbol: O  # 106    coordinates: [  0.439899590000000,  0.350337280000000,  0.787964070000000 ]    mass: 15.999400  - symbol: O  # 107    coordinates: [  0.939899590000000,  0.151935520000000,  0.089562310000000 ]    mass: 15.999400  - symbol: O  # 108    coordinates: [  0.644253830000000,  0.855746170000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 109    coordinates: [  0.937626790000000,  0.089562310000000,  0.649662720000000 ]    mass: 15.999400  - symbol: O  # 110    coordinates: [  0.089562310000000,  0.939899590000000,  0.151935520000000 ]    mass: 15.999400  - symbol: O  # 111    coordinates: [  0.089562310000000,  0.649662720000000,  0.937626790000000 ]    mass: 15.999400  - symbol: O  # 112    coordinates: [  0.105746170000000,  0.394253830000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 113    coordinates: [  0.855746170000000,  0.105746170000000,  0.211492340000000 ]    mass: 15.999400  - symbol: O  # 114    coordinates: [  0.287964070000000,  0.850337280000000,  0.939899590000000 ]    mass: 15.999400  - symbol: O  # 115    coordinates: [  0.394253830000000,  0.644253830000000,  0.288507660000000 ]    mass: 15.999400  - symbol: O  # 116    coordinates: [  0.750000000000000,  0.894253830000000,  0.605746170000000 ]    mass: 15.999400  - symbol: O  # 117    coordinates: [  0.355746170000000,  0.711492340000000,  0.605746170000000 ]    mass: 15.999400  - symbol: O  # 118    coordinates: [  0.151935520000000,  0.089562310000000,  0.939899590000000 ]    mass: 15.999400  - symbol: O  # 119    coordinates: [  0.605746170000000,  0.750000000000000,  0.894253830000000 ]    mass: 15.999400  - symbol: O  # 120    coordinates: [  0.437626790000000,  0.149662720000000,  0.589562310000000 ]    mass: 15.999400  - symbol: O  # 121    coordinates: [  0.644253830000000,  0.288507660000000,  0.394253830000000 ]    mass: 15.999400  - symbol: O  # 122    coordinates: [  0.750000000000000,  0.355746170000000,  0.144253830000000 ]    mass: 15.999400  - symbol: O  # 123    coordinates: [  0.394253830000000,  0.250000000000000,  0.105746170000000 ]    mass: 15.999400  - symbol: O  # 124    coordinates: [  0.355746170000000,  0.144253830000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 125    coordinates: [  0.589562310000000,  0.437626790000000,  0.149662720000000 ]    mass: 15.999400  - symbol: O  # 126    coordinates: [  0.212035930000000,  0.560100410000000,  0.649662720000000 ]    mass: 15.999400  - symbol: O  # 127    coordinates: [  0.562373210000000,  0.850337280000000,  0.410437690000000 ]    mass: 15.999400  - symbol: O  # 128    coordinates: [  0.649662720000000,  0.937626790000000,  0.089562310000000 ]    mass: 15.999400  - symbol: O  # 129    coordinates: [  0.062373210000000,  0.651935520000000,  0.712035930000000 ]    mass: 15.999400  - symbol: O  # 130    coordinates: [  0.850337280000000,  0.939899590000000,  0.287964070000000 ]    mass: 15.999400  - symbol: O  # 131    coordinates: [  0.894253830000000,  0.605746170000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 132    coordinates: [  0.350337280000000,  0.062373210000000,  0.910437690000000 ]    mass: 15.999400  - symbol: O  # 133    coordinates: [  0.144253830000000,  0.750000000000000,  0.355746170000000 ]    mass: 15.999400  - symbol: O  # 134    coordinates: [  0.589562310000000,  0.651935520000000,  0.439899590000000 ]    mass: 15.999400  - symbol: O  # 135    coordinates: [  0.855746170000000,  0.250000000000000,  0.644253830000000 ]    mass: 15.999400  - symbol: O  # 136    coordinates: [  0.288507660000000,  0.394253830000000,  0.644253830000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.058463263205154,     0.058463263205154 ] # a*  - [     0.058463263205154,     0.000000000000000,     0.058463263205154 ] # b*  - [     0.058463263205154,     0.058463263205154,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    17.104758530000002,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.104758530000002,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.104758530000002 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 13    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - 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