# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/692fbed0-3918-45dd-aa0f-f0d294ce1f38/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 K6BiH3(Cl2F)4 / P6_3/mmc (194) / materials id 723540](https://mdr.nims.go.jp/datasets/55419e99-7d07-4af4-a1ff-678676f96f79)

## 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: "P6_3/mmc"  number: 194  Hall_symbol: "-P 6c 2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.115410510000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.557705260000000,     7.894177070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.487551430000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.821552770000000,  0.178447230000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.821552770000000,  0.643105540000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.356894460000000,  0.178447230000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.178447230000000,  0.821552770000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.178447230000000,  0.356894460000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.643105540000000,  0.821552770000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Bi # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: H  # 15    coordinates: [  0.580724580000000,  0.419275420000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.580724580000000,  0.161449160000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.838550840000000,  0.419275420000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.419275420000000,  0.580724580000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.419275420000000,  0.838550840000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.161449160000000,  0.580724580000000,  0.250000000000000 ]    mass: 1.007940  - symbol: Cl # 21    coordinates: [  0.281265930000000,  0.140632960000000,  0.893093770000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.859367040000000,  0.140632960000000,  0.893093770000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.859367040000000,  0.718734070000000,  0.893093770000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.718734070000000,  0.859367040000000,  0.106906230000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.140632960000000,  0.859367040000000,  0.106906230000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.140632960000000,  0.281265930000000,  0.106906230000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.718734070000000,  0.859367040000000,  0.393093770000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.140632960000000,  0.859367040000000,  0.393093770000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.140632960000000,  0.281265930000000,  0.393093770000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.281265930000000,  0.140632960000000,  0.606906230000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.859367040000000,  0.140632960000000,  0.606906230000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.859367040000000,  0.718734070000000,  0.606906230000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.107330030000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.892669970000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.607330030000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.392669970000000 ]    mass: 35.453000  - symbol: F  # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.516499240000000,  0.483500760000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.516499240000000,  0.032998480000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 41    coordinates: [  0.967001520000000,  0.483500760000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.483500760000000,  0.516499240000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 43    coordinates: [  0.483500760000000,  0.967001520000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 44    coordinates: [  0.032998480000000,  0.516499240000000,  0.250000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.109704329706595,     0.063337824337467,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.126675648535966,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.069024776535340 ] # c*unit_cell:  lattice:  - [     9.115410510000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.557705260000000,     7.894177070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.487551430000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.821552770000000,  0.178447230000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.821552770000000,  0.643105540000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.356894460000000,  0.178447230000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.178447230000000,  0.821552770000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.178447230000000,  0.356894460000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.643105540000000,  0.821552770000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.580724580000000,  0.419275420000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.580724580000000,  0.161449160000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.838550840000000,  0.419275420000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.419275420000000,  0.580724580000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.419275420000000,  0.838550840000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.161449160000000,  0.580724580000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.281265930000000,  0.140632960000000,  0.893093770000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.859367040000000,  0.140632960000000,  0.893093770000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.859367040000000,  0.718734070000000,  0.893093770000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.718734070000000,  0.859367040000000,  0.106906230000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.140632960000000,  0.859367040000000,  0.106906230000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.140632960000000,  0.281265930000000,  0.106906230000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.718734070000000,  0.859367040000000,  0.393093770000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.140632960000000,  0.859367040000000,  0.393093770000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.140632960000000,  0.281265930000000,  0.393093770000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.281265930000000,  0.140632960000000,  0.606906230000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.859367040000000,  0.140632960000000,  0.606906230000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.859367040000000,  0.718734070000000,  0.606906230000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.107330030000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.892669970000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.607330030000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.392669970000000 ]    mass: 35.453000    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.516499240000000,  0.483500760000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.516499240000000,  0.032998480000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.967001520000000,  0.483500760000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.483500760000000,  0.516499240000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.483500760000000,  0.967001520000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.032998480000000,  0.516499240000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 44supercell:  lattice:  - [     9.115410510000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.557705260000000,     7.894177070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.487551430000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.821552770000000,  0.178447230000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.821552770000000,  0.643105540000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.356894460000000,  0.178447230000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.178447230000000,  0.821552770000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.178447230000000,  0.356894460000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.643105540000000,  0.821552770000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.580724580000000,  0.419275420000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.580724580000000,  0.161449160000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.838550840000000,  0.419275420000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.419275420000000,  0.580724580000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.419275420000000,  0.838550840000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.161449160000000,  0.580724580000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.281265930000000,  0.140632960000000,  0.893093770000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.859367040000000,  0.140632960000000,  0.893093770000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.859367040000000,  0.718734070000000,  0.893093770000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.718734070000000,  0.859367040000000,  0.106906230000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.140632960000000,  0.859367040000000,  0.106906230000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.140632960000000,  0.281265930000000,  0.106906230000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.718734070000000,  0.859367040000000,  0.393093770000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.140632960000000,  0.859367040000000,  0.393093770000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.140632960000000,  0.281265930000000,  0.393093770000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.281265930000000,  0.140632960000000,  0.606906230000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.859367040000000,  0.140632960000000,  0.606906230000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.859367040000000,  0.718734070000000,  0.606906230000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.107330030000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.892669970000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.607330030000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.392669970000000 ]    mass: 35.453000    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.516499240000000,  0.483500760000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.516499240000000,  0.032998480000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.967001520000000,  0.483500760000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.483500760000000,  0.516499240000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.483500760000000,  0.967001520000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.032998480000000,  0.516499240000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0205255900000000, -0.0034847700000000, -0.0069765200000000 ]  - [   0.0039143000000000, -0.0003644300000000, -0.0004201200000000 ]  - [   0.0002888700000000,  0.0024574500000000, -0.0007426800000000 ]  - [  -0.0001416500000000, -0.0000396200000000,  0.0000986000000000 ]  - [   0.0001413900000000, -0.0000404600000000,  0.0001123400000000 ]  - [  -0.0000003400000000,  0.0001221200000000,  0.0001385900000000 ]  - [  -0.0008663900000000,  0.0001819200000000,  0.0002741100000000 ]  - [   0.0002494700000000, -0.0006655700000000,  0.0010931000000000 ]  - [   0.0007950400000000,  0.0001329000000000,  0.0002497700000000 ]  - 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