# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/accd801a-7ce5-46af-a5eb-347756ee96f9/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 K3B12H12Br / R-3m (166) / materials id 510549](https://mdr.nims.go.jp/datasets/32a4b348-d07b-446c-bcb6-4e20a911d3f3)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.933662566666671,     2.848451413333331,     3.665849249999996 ] # a  - [    -4.933662573333328,     2.848451413333331,     3.665849249999996 ] # b  - [     0.000000006666672,    -5.696902826666669,     3.665849249999996 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.499999990000001,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000010000002,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000010000002,  0.500000000000000 ]    mass: 39.098300  - symbol: Br # 4    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 79.904000  - symbol: B  # 5    coordinates: [  0.241057600000000,  0.062053440000000,  0.062053430000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.062053430000000,  0.062053440000000,  0.241057600000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.062053430000000,  0.241057610000000,  0.062053430000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.937946570000000,  0.758942390000003,  0.937946570000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.758942400000000,  0.937946560000003,  0.937946570000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.937946570000000,  0.937946560000003,  0.758942400000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.164699240000000,  0.874125770000002,  0.874125770000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.874125770000000,  0.874125770000002,  0.164699240000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.874125770000000,  0.164699240000002,  0.874125770000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.125874230000000,  0.835300760000001,  0.125874230000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.835300760000000,  0.125874230000001,  0.125874230000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.125874230000000,  0.125874230000001,  0.835300760000000 ]    mass: 10.811000  - symbol: H  # 17    coordinates: [  0.586300320000000,  0.893297170000002,  0.893297150000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.893297150000000,  0.893297170000002,  0.586300320000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.893297150000000,  0.586300340000002,  0.893297150000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.106702850000000,  0.413699660000000,  0.106702850000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.413699680000000,  0.106702830000001,  0.106702850000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.106702850000000,  0.106702830000000,  0.413699680000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.280737030000000,  0.782000270000002,  0.782000260000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.782000260000000,  0.782000270000002,  0.280737030000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.782000260000000,  0.280737040000002,  0.782000260000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.217999740000000,  0.719262960000001,  0.217999740000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.719262970000000,  0.217999730000001,  0.217999740000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.217999740000000,  0.217999730000001,  0.719262970000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.101344587901154,     0.058511325214933,     0.090929361957078 ] # a*  - [    -0.101344587901154,     0.058511324977741,     0.090929361957078 ] # b*  - [     0.000000000000000,    -0.117022650192674,     0.090929361957078 ] # c*unit_cell:  lattice:  - [     9.867325140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.933662580000000,     8.545354240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.997547750000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 9    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 3  - symbol: Br # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 79.904000    reduced_to: 10  - symbol: B  # 13    coordinates: [  0.119336110000000,  0.059668060000000,  0.121721490000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.940331940000000,  0.880663890000000,  0.121721490000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.940331940000000,  0.059668060000000,  0.121721490000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.059668060000000,  0.940331940000000,  0.878278510000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.880663890000000,  0.940331940000000,  0.878278510000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.059668060000000,  0.119336110000000,  0.878278510000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.527048980000000,  0.763524490000000,  0.637650260000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.236475510000000,  0.472951020000000,  0.637650260000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.236475510000000,  0.763524490000000,  0.637650260000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.763524490000000,  0.236475510000000,  0.362349740000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.472951020000000,  0.236475510000000,  0.362349740000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.763524490000000,  0.527048980000000,  0.362349740000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.786002780000000,  0.393001390000000,  0.455054820000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 26    coordinates: [  0.606998610000000,  0.213997220000000,  0.455054820000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 27    coordinates: [  0.606998610000000,  0.393001390000000,  0.455054820000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 28    coordinates: [  0.726334720000000,  0.273665280000000,  0.211611840000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 29    coordinates: [  0.547330550000000,  0.273665280000000,  0.211611840000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 30    coordinates: [  0.726334720000000,  0.452669450000000,  0.211611840000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 31    coordinates: [  0.193715640000000,  0.096857820000000,  0.970983590000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 32    coordinates: [  0.903142180000000,  0.806284360000000,  0.970983590000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 33    coordinates: [  0.903142180000000,  0.096857820000000,  0.970983590000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 34    coordinates: [  0.430191150000000,  0.569808850000000,  0.695683070000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 35    coordinates: [  0.139617690000000,  0.569808850000000,  0.695683070000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 36    coordinates: [  0.430191150000000,  0.860382310000000,  0.695683070000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 37    coordinates: [  0.452669450000000,  0.726334720000000,  0.788388160000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 38    coordinates: [  0.273665280000000,  0.547330550000000,  0.788388160000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 39    coordinates: [  0.273665280000000,  0.726334720000000,  0.788388160000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 40    coordinates: [  0.393001390000000,  0.606998610000000,  0.544945180000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 41    coordinates: [  0.213997220000000,  0.606998610000000,  0.544945180000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 42    coordinates: [  0.393001390000000,  0.786002780000000,  0.544945180000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 43    coordinates: [  0.860382310000000,  0.430191150000000,  0.304316930000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 44    coordinates: [  0.569808850000000,  0.139617690000000,  0.304316930000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 45    coordinates: [  0.569808850000000,  0.430191150000000,  0.304316930000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 46    coordinates: [  0.096857820000000,  0.903142180000000,  0.029016410000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 47    coordinates: [  0.806284360000000,  0.903142180000000,  0.029016410000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 48    coordinates: [  0.096857820000000,  0.193715640000000,  0.029016410000000 ]    mass: 10.811000    reduced_to: 24  - symbol: H  # 49    coordinates: [  0.795335440000000,  0.897667730000000,  0.790964880000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.102332270000000,  0.204664560000000,  0.790964880000000 ]    mass: 1.007940    reduced_to: 50  - symbol: H  # 51    coordinates: [  0.102332270000000,  0.897667730000000,  0.790964880000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 52    coordinates: [  0.897667730000000,  0.102332270000000,  0.209035120000000 ]    mass: 1.007940    reduced_to: 52  - symbol: H  # 53    coordinates: [  0.204664560000000,  0.102332270000000,  0.209035120000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 54    coordinates: [  0.897667730000000,  0.795335440000000,  0.209035120000000 ]    mass: 1.007940    reduced_to: 54  - symbol: H  # 55    coordinates: [  0.665824510000000,  0.832912260000000,  0.614912520000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.167087740000000,  0.334175490000000,  0.614912520000000 ]    mass: 1.007940    reduced_to: 56  - symbol: H  # 57    coordinates: [  0.167087740000000,  0.832912260000000,  0.614912520000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 58    coordinates: [  0.832912260000000,  0.167087740000000,  0.385087480000000 ]    mass: 1.007940    reduced_to: 58  - symbol: H  # 59    coordinates: [  0.334175490000000,  0.167087740000000,  0.385087480000000 ]    mass: 1.007940    reduced_to: 59  - symbol: H  # 60    coordinates: [  0.832912260000000,  0.665824510000000,  0.385087480000000 ]    mass: 1.007940    reduced_to: 60  - symbol: H  # 61    coordinates: [  0.462002110000000,  0.231001060000000,  0.124298210000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 62    coordinates: [  0.768998940000000,  0.537997890000000,  0.124298210000000 ]    mass: 1.007940    reduced_to: 50  - symbol: H  # 63    coordinates: [  0.768998940000000,  0.231001060000000,  0.124298210000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 64    coordinates: [  0.564334390000000,  0.435665610000000,  0.542368460000000 ]    mass: 1.007940    reduced_to: 52  - symbol: H  # 65    coordinates: [  0.871331230000000,  0.435665610000000,  0.542368460000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 66    coordinates: [  0.564334390000000,  0.128668770000000,  0.542368460000000 ]    mass: 1.007940    reduced_to: 54  - symbol: H  # 67    coordinates: [  0.332491180000000,  0.166245600000000,  0.948245850000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 68    coordinates: [  0.833754400000000,  0.667508820000000,  0.948245850000000 ]    mass: 1.007940    reduced_to: 56  - symbol: H  # 69    coordinates: [  0.833754400000000,  0.166245600000000,  0.948245850000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 70    coordinates: [  0.499578930000000,  0.500421070000000,  0.718420810000000 ]    mass: 1.007940    reduced_to: 58  - symbol: H  # 71    coordinates: [  0.000842150000000,  0.500421070000000,  0.718420810000000 ]    mass: 1.007940    reduced_to: 59  - symbol: H  # 72    coordinates: [  0.499578930000000,  0.999157850000000,  0.718420810000000 ]    mass: 1.007940    reduced_to: 60  - symbol: H  # 73    coordinates: [  0.128668770000000,  0.564334390000000,  0.457631540000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 74    coordinates: [  0.435665610000000,  0.871331230000000,  0.457631540000000 ]    mass: 1.007940    reduced_to: 50  - symbol: H  # 75    coordinates: [  0.435665610000000,  0.564334390000000,  0.457631540000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 76    coordinates: [  0.231001060000000,  0.768998940000000,  0.875701790000000 ]    mass: 1.007940    reduced_to: 52  - symbol: H  # 77    coordinates: [  0.537997890000000,  0.768998940000000,  0.875701790000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 78    coordinates: [  0.231001060000000,  0.462002110000000,  0.875701790000000 ]    mass: 1.007940    reduced_to: 54  - symbol: H  # 79    coordinates: [  0.999157850000000,  0.499578930000000,  0.281579190000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 80    coordinates: [  0.500421070000000,  0.000842150000000,  0.281579190000000 ]    mass: 1.007940    reduced_to: 56  - symbol: H  # 81    coordinates: [  0.500421070000000,  0.499578930000000,  0.281579190000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 82    coordinates: [  0.166245600000000,  0.833754400000000,  0.051754150000000 ]    mass: 1.007940    reduced_to: 58  - symbol: H  # 83    coordinates: [  0.667508820000000,  0.833754400000000,  0.051754150000000 ]    mass: 1.007940    reduced_to: 59  - symbol: H  # 84    coordinates: [  0.166245600000000,  0.332491180000000,  0.051754150000000 ]    mass: 1.007940    reduced_to: 60supercell:  lattice:  - [     9.867325140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.933662580000000,     8.545354240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.997547750000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 9    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 3  - symbol: Br # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 79.904000    reduced_to: 10  - symbol: B  # 13    coordinates: [  0.119336110000000,  0.059668060000000,  0.121721490000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.940331940000000,  0.880663890000000,  0.121721490000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.940331940000000,  0.059668060000000,  0.121721490000000 ]    mass: 10.811000    reduced_to: 15  - 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