# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09dc5e74-ad35-4ec7-818e-214cb4f7bec5/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 Cs3B12H12Cl / R-3m (166) / materials id 24799](https://mdr.nims.go.jp/datasets/1ca2c161-6d2e-4cc6-aa9b-3801f8ded050)

## 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:  - [     5.097917536666671,     2.943284056666664,     3.853899673333330 ] # a  - [    -5.097917533333328,     2.943284056666664,     3.853899673333330 ] # b  - [    -0.000000003333328,    -5.886568113333336,     3.853899673333330 ] # c  points:  - symbol: H  # 1    coordinates: [  0.209465820000000,  0.209465800000002,  0.726477520000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.726477520000000,  0.209465800000002,  0.209465820000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.209465820000000,  0.726477500000002,  0.209465820000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.790534190000000,  0.273522490000003,  0.790534190000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.098417950000000,  0.098417970000002,  0.398052790000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.398052790000000,  0.098417970000001,  0.098417950000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.098417950000000,  0.398052810000002,  0.098417950000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.901582050000000,  0.601947170000000,  0.901582050000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.901582050000000,  0.901582020000000,  0.601947200000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.601947200000000,  0.901582020000000,  0.901582050000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.790534190000000,  0.790534190000003,  0.273522490000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.273522490000000,  0.790534190000003,  0.790534190000000 ]    mass: 1.007940  - symbol: B  # 13    coordinates: [  0.878723140000000,  0.159967380000003,  0.878723140000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.121276860000000,  0.840032630000002,  0.121276860000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.840032620000000,  0.121276870000002,  0.121276860000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.121276860000000,  0.121276870000002,  0.840032620000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.942049230000000,  0.942049220000001,  0.768333360000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.768333360000000,  0.942049220000001,  0.942049230000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.942049230000000,  0.768333350000000,  0.942049230000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.057950770000000,  0.231666660000001,  0.057950770000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.057950770000000,  0.057950790000001,  0.231666640000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.231666640000000,  0.057950790000001,  0.057950770000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.878723140000000,  0.878723140000003,  0.159967380000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.159967380000000,  0.878723140000003,  0.878723140000000 ]    mass: 10.811000  - symbol: Cl # 25    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 35.453000  - symbol: Cs # 26    coordinates: [  0.000000000000000,  0.500000010000002,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 27    coordinates: [  0.500000000000000,  0.000000010000002,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 28    coordinates: [  0.500000000000000,  0.500000010000002,  0.000000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.098079264046000,     0.056626089529379,     0.086492478161743 ] # a*  - [    -0.098079264046000,     0.056626089640456,     0.086492478161744 ] # b*  - [     0.000000000000000,    -0.113252179169835,     0.086492478161743 ] # c*unit_cell:  lattice:  - [    10.195835069999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.097917530000000,     8.829852170000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.561699020000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.494329440000000,  0.988658860000000,  0.715136380000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.011341140000000,  0.505670560000000,  0.715136380000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.494329440000000,  0.505670560000000,  0.715136380000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.839003900000000,  0.160996100000000,  0.951530290000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.566788380000000,  0.133576780000000,  0.531629570000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.866423220000000,  0.433211620000000,  0.531629570000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.566788380000000,  0.433211620000000,  0.531629570000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.766544960000000,  0.233455040000000,  0.135037090000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.766544960000000,  0.533089890000000,  0.135037090000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.466910110000000,  0.233455040000000,  0.135037090000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.839003900000000,  0.678007800000000,  0.951530290000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.321992200000000,  0.160996100000000,  0.951530290000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.160996100000000,  0.321992200000000,  0.048469710000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.678007800000000,  0.839003900000000,  0.048469710000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.160996100000000,  0.839003900000000,  0.048469710000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.505670560000000,  0.494329440000000,  0.284863620000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.233455040000000,  0.466910110000000,  0.864962910000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.533089890000000,  0.766544960000000,  0.864962910000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.233455040000000,  0.766544960000000,  0.864962910000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.433211620000000,  0.566788380000000,  0.468370430000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.433211620000000,  0.866423220000000,  0.468370430000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.133576780000000,  0.566788380000000,  0.468370430000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.505670560000000,  0.011341140000000,  0.284863620000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.988658860000000,  0.494329440000000,  0.284863620000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.827662770000000,  0.655325530000000,  0.381803040000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 26    coordinates: [  0.344674470000000,  0.172337230000000,  0.381803040000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 27    coordinates: [  0.827662770000000,  0.172337230000000,  0.381803040000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 28    coordinates: [  0.172337230000000,  0.827662770000000,  0.618196960000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 29    coordinates: [  0.900121710000000,  0.800243450000000,  0.198296240000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 30    coordinates: [  0.199756550000000,  0.099878290000000,  0.198296240000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 31    coordinates: [  0.900121710000000,  0.099878290000000,  0.198296240000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 32    coordinates: [  0.099878290000000,  0.900121710000000,  0.801703760000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 33    coordinates: [  0.099878290000000,  0.199756550000000,  0.801703760000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 34    coordinates: [  0.800243450000000,  0.900121710000000,  0.801703760000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 35    coordinates: [  0.172337230000000,  0.344674470000000,  0.618196960000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.655325530000000,  0.827662770000000,  0.618196960000000 ]    mass: 1.007940    reduced_to: 12  - symbol: B  # 37    coordinates: [  0.906251920000000,  0.093748080000000,  0.972471220000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 38    coordinates: [  0.427081410000000,  0.572918590000000,  0.694195450000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 39    coordinates: [  0.145837170000000,  0.572918590000000,  0.694195450000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 40    coordinates: [  0.427081410000000,  0.854162830000000,  0.694195450000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 41    coordinates: [  0.724571960000000,  0.449143910000000,  0.217477270000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 42    coordinates: [  0.550856090000000,  0.275428040000000,  0.217477270000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 43    coordinates: [  0.724571960000000,  0.275428040000000,  0.217477270000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 44    coordinates: [  0.608761370000000,  0.391238630000000,  0.449189400000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 45    coordinates: [  0.608761370000000,  0.217522760000000,  0.449189400000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 46    coordinates: [  0.782477240000000,  0.391238630000000,  0.449189400000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 47    coordinates: [  0.906251920000000,  0.812503840000000,  0.972471220000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 48    coordinates: [  0.187496160000000,  0.093748080000000,  0.972471220000000 ]    mass: 10.811000    reduced_to: 48  - symbol: B  # 49    coordinates: [  0.572918590000000,  0.427081410000000,  0.305804550000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 50    coordinates: [  0.093748080000000,  0.906251920000000,  0.027528780000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 51    coordinates: [  0.812503840000000,  0.906251920000000,  0.027528780000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 52    coordinates: [  0.093748080000000,  0.187496160000000,  0.027528780000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 53    coordinates: [  0.391238630000000,  0.782477240000000,  0.550810600000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 54    coordinates: [  0.217522760000000,  0.608761370000000,  0.550810600000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 55    coordinates: [  0.391238630000000,  0.608761370000000,  0.550810600000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 56    coordinates: [  0.275428040000000,  0.724571960000000,  0.782522730000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 57    coordinates: [  0.275428040000000,  0.550856090000000,  0.782522730000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 58    coordinates: [  0.449143910000000,  0.724571960000000,  0.782522730000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 59    coordinates: [  0.572918590000000,  0.145837170000000,  0.305804550000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 60    coordinates: [  0.854162830000000,  0.427081410000000,  0.305804550000000 ]    mass: 10.811000    reduced_to: 48  - symbol: B  # 61    coordinates: [  0.239585260000000,  0.760414740000000,  0.639137890000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 62    coordinates: [  0.760414740000000,  0.239585260000000,  0.360862110000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 63    coordinates: [  0.479170510000000,  0.239585260000000,  0.360862110000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 64    coordinates: [  0.760414740000000,  0.520829490000000,  0.360862110000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 65    coordinates: [  0.057905290000000,  0.115810580000000,  0.884143930000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 66    coordinates: [  0.884189420000000,  0.942094710000000,  0.884143930000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 67    coordinates: [  0.057905290000000,  0.942094710000000,  0.884143930000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 68    coordinates: [  0.942094710000000,  0.057905290000000,  0.115856070000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 69    coordinates: [  0.942094710000000,  0.884189420000000,  0.115856070000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 70    coordinates: [  0.115810580000000,  0.057905290000000,  0.115856070000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 71    coordinates: [  0.239585260000000,  0.479170510000000,  0.639137890000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 72    coordinates: [  0.520829490000000,  0.760414740000000,  0.639137890000000 ]    mass: 10.811000    reduced_to: 48  - symbol: Cl # 73    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 75    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cs # 76    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 76  - symbol: Cs # 77    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 77  - symbol: Cs # 78    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 78  - symbol: Cs # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 76  - symbol: Cs # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 77  - symbol: Cs # 81    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 78  - symbol: Cs # 82    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 76  - symbol: Cs # 83    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 77  - symbol: Cs # 84    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 78supercell:  lattice:  - [    10.195835069999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.097917530000000,     8.829852170000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.561699020000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.494329440000000,  0.988658860000000,  0.715136380000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.011341140000000,  0.505670560000000,  0.715136380000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.494329440000000,  0.505670560000000,  0.715136380000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.839003900000000,  0.160996100000000,  0.951530290000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.566788380000000,  0.133576780000000,  0.531629570000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.866423220000000,  0.433211620000000,  0.531629570000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.566788380000000,  0.433211620000000,  0.531629570000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.766544960000000,  0.233455040000000,  0.135037090000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.766544960000000,  0.533089890000000,  0.135037090000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.466910110000000,  0.233455040000000,  0.135037090000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.839003900000000,  0.678007800000000,  0.951530290000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.321992200000000,  0.160996100000000,  0.951530290000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.160996100000000,  0.321992200000000,  0.048469710000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.678007800000000,  0.839003900000000,  0.048469710000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.160996100000000,  0.839003900000000,  0.048469710000000 ]    mass: 1.007940    reduced_to: 3  - 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