# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af572dd6-b1a3-4082-8a3d-0a0604aeb667/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 KBiF6 / Ia-3 (206) / materials id 504669](https://mdr.nims.go.jp/datasets/96a4e6a9-dbd5-47d4-9b94-1684dabb5efa)

## 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-3"  number: 206  Hall_symbol: "-I 2b 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:  - [    -5.237714185000000,     5.237714185000000,     5.237714185000000 ] # a  - [     5.237714185000000,    -5.237714185000000,     5.237714185000000 ] # b  - [     5.237714185000000,     5.237714185000000,    -5.237714185000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Bi # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: F  # 9    coordinates: [  0.964155330000000,  0.412648640000000,  0.671089270000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.412648640000000,  0.671089270000000,  0.964155330000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.671089270000000,  0.964155330000000,  0.412648640000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.293066060000000,  0.828910730000000,  0.241559370000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.051506690000000,  0.258440630000000,  0.087351360000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.087351360000000,  0.051506690000000,  0.258440630000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.448493310000000,  0.535844670000000,  0.206933940000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.828910730000000,  0.241559370000000,  0.293066060000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.206933940000000,  0.448493310000000,  0.535844670000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.535844670000000,  0.206933940000000,  0.448493310000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.241559370000000,  0.293066060000000,  0.828910730000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.258440630000000,  0.087351360000000,  0.051506690000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.035844670000000,  0.587351360000000,  0.328910730000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.587351360000000,  0.328910730000000,  0.035844670000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.328910730000000,  0.035844670000000,  0.587351360000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.706933940000000,  0.171089270000000,  0.758440630000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.948493310000000,  0.741559370000000,  0.912648640000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.912648640000000,  0.948493310000000,  0.741559370000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.551506690000000,  0.464155330000000,  0.793066060000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.171089270000000,  0.758440630000000,  0.706933940000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.793066060000000,  0.551506690000000,  0.464155330000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.464155330000000,  0.793066060000000,  0.551506690000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.758440630000000,  0.706933940000000,  0.171089270000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.741559370000000,  0.912648640000000,  0.948493310000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.095461489943824,     0.095461489943824 ] # a*  - [     0.095461489943824,     0.000000000000000,     0.095461489943824 ] # b*  - [     0.095461489943824,     0.095461489943824,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.475428369999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.475428369999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.475428369999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    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: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Bi # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 12  - symbol: F  # 17    coordinates: [  0.059791290000000,  0.611297980000000,  0.352857350000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.111297980000000,  0.852857350000000,  0.559791290000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.352857350000000,  0.059791290000000,  0.611297980000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.388702020000000,  0.852857350000000,  0.440208710000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.647142650000000,  0.440208710000000,  0.611297980000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.611297980000000,  0.647142650000000,  0.440208710000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.147142650000000,  0.059791290000000,  0.388702020000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.352857350000000,  0.940208710000000,  0.888702020000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.388702020000000,  0.147142650000000,  0.059791290000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.559791290000000,  0.888702020000000,  0.647142650000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.440208710000000,  0.388702020000000,  0.852857350000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.440208710000000,  0.611297980000000,  0.647142650000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.440208710000000,  0.888702020000000,  0.147142650000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.388702020000000,  0.647142650000000,  0.940208710000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.147142650000000,  0.440208710000000,  0.888702020000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.111297980000000,  0.647142650000000,  0.059791290000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.852857350000000,  0.059791290000000,  0.888702020000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.888702020000000,  0.852857350000000,  0.059791290000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.352857350000000,  0.440208710000000,  0.111297980000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.147142650000000,  0.559791290000000,  0.611297980000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.111297980000000,  0.352857350000000,  0.440208710000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.940208710000000,  0.611297980000000,  0.852857350000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.059791290000000,  0.111297980000000,  0.647142650000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.059791290000000,  0.888702020000000,  0.852857350000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.559791290000000,  0.111297980000000,  0.852857350000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.611297980000000,  0.352857350000000,  0.059791290000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 43    coordinates: [  0.852857350000000,  0.559791290000000,  0.111297980000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 44    coordinates: [  0.888702020000000,  0.352857350000000,  0.940208710000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 45    coordinates: [  0.147142650000000,  0.940208710000000,  0.111297980000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.111297980000000,  0.147142650000000,  0.940208710000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 47    coordinates: [  0.647142650000000,  0.559791290000000,  0.888702020000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 48    coordinates: [  0.852857350000000,  0.440208710000000,  0.388702020000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 49    coordinates: [  0.888702020000000,  0.647142650000000,  0.559791290000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 50    coordinates: [  0.059791290000000,  0.388702020000000,  0.147142650000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 51    coordinates: [  0.940208710000000,  0.888702020000000,  0.352857350000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 52    coordinates: [  0.940208710000000,  0.111297980000000,  0.147142650000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 53    coordinates: [  0.940208710000000,  0.388702020000000,  0.647142650000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 54    coordinates: [  0.888702020000000,  0.147142650000000,  0.440208710000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 55    coordinates: [  0.647142650000000,  0.940208710000000,  0.388702020000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 56    coordinates: [  0.611297980000000,  0.147142650000000,  0.559791290000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 57    coordinates: [  0.352857350000000,  0.559791290000000,  0.388702020000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 58    coordinates: [  0.388702020000000,  0.352857350000000,  0.559791290000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 59    coordinates: [  0.852857350000000,  0.940208710000000,  0.611297980000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 60    coordinates: [  0.647142650000000,  0.059791290000000,  0.111297980000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 61    coordinates: [  0.611297980000000,  0.852857350000000,  0.940208710000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 62    coordinates: [  0.440208710000000,  0.111297980000000,  0.352857350000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 63    coordinates: [  0.559791290000000,  0.611297980000000,  0.147142650000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 64    coordinates: [  0.559791290000000,  0.388702020000000,  0.352857350000000 ]    mass: 18.998403    reduced_to: 40supercell:  lattice:  - [    10.475428369999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.475428369999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.475428369999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    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: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Bi # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 12  - symbol: F  # 17    coordinates: [  0.059791290000000,  0.611297980000000,  0.352857350000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.111297980000000,  0.852857350000000,  0.559791290000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.352857350000000,  0.059791290000000,  0.611297980000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.388702020000000,  0.852857350000000,  0.440208710000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.647142650000000,  0.440208710000000,  0.611297980000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.611297980000000,  0.647142650000000,  0.440208710000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.147142650000000,  0.059791290000000,  0.388702020000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.352857350000000,  0.940208710000000,  0.888702020000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.388702020000000,  0.147142650000000,  0.059791290000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.559791290000000,  0.888702020000000,  0.647142650000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.440208710000000,  0.388702020000000,  0.852857350000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.440208710000000,  0.611297980000000,  0.647142650000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.440208710000000,  0.888702020000000,  0.147142650000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.388702020000000,  0.647142650000000,  0.940208710000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.147142650000000,  0.440208710000000,  0.888702020000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.111297980000000,  0.647142650000000,  0.059791290000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.852857350000000,  0.059791290000000,  0.888702020000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.888702020000000,  0.852857350000000,  0.059791290000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.352857350000000,  0.440208710000000,  0.111297980000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.147142650000000,  0.559791290000000,  0.611297980000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.111297980000000,  0.352857350000000,  0.440208710000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.940208710000000,  0.611297980000000,  0.852857350000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.059791290000000,  0.111297980000000,  0.647142650000000 ]    mass: 18.998403    reduced_to: 39  - 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