# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64afc15b-c070-41bd-bb50-787549f672cb/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 BaH6F8 / P-62c (190) / materials id 557810](https://mdr.nims.go.jp/datasets/3b2a6535-d2ed-4dad-8b99-448abf5437c3)

## 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: "P-62c"  number: 190  Hall_symbol: "P -6c -2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.770470140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.885235080000000,     6.729424560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.464699850000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.437498360000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.937498360000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.562501640000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.062501640000000 ]    mass: 137.327000  - symbol: H  # 5    coordinates: [  0.617458570000000,  0.890522680000000,  0.334980040000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.109477320000000,  0.726935890000000,  0.165019960000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.829502130000000,  0.829502130000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.890522680000000,  0.617458570000000,  0.834980040000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.027468840000000,  0.319032190000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.291563360000000,  0.972531160000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.726935890000000,  0.109477320000000,  0.834980040000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.273064110000000,  0.382541430000000,  0.165019960000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.382541430000000,  0.273064110000000,  0.665019960000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.273064110000000,  0.382541430000000,  0.334980040000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.680967810000000,  0.708436640000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.170497870000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.000000000000000,  0.170497870000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.617458570000000,  0.890522680000000,  0.165019960000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.972531160000000,  0.291563360000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.319032190000000,  0.027468840000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.890522680000000,  0.617458570000000,  0.665019960000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.829502130000000,  0.829502130000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.170497870000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.382541430000000,  0.273064110000000,  0.834980040000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.708436640000000,  0.680967810000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.109477320000000,  0.726935890000000,  0.334980040000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.726935890000000,  0.109477320000000,  0.665019960000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.170497870000000,  0.500000000000000 ]    mass: 1.007940  - symbol: F  # 29    coordinates: [  0.684666870000000,  0.838486790000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.439092360000000,  0.371705130000000,  0.896971700000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.730063710000000,  0.561650180000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.439092360000000,  0.371705130000000,  0.603028300000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.628294870000000,  0.067387250000000,  0.603028300000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.153819930000000,  0.315333130000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.932612750000000,  0.560907640000000,  0.896971700000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.932612750000000,  0.560907640000000,  0.603028300000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.831586470000000,  0.269936290000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.067387250000000,  0.628294870000000,  0.396971700000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.161513210000000,  0.846180070000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.168413530000000,  0.438349820000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 41    coordinates: [  0.560907640000000,  0.932612750000000,  0.103028300000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.000000000000000,  0.301471330000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 43    coordinates: [  0.269936290000000,  0.831586470000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 44    coordinates: [  0.301471330000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 45    coordinates: [  0.371705130000000,  0.439092360000000,  0.396971700000000 ]    mass: 18.998403  - symbol: F  # 46    coordinates: [  0.315333130000000,  0.153819930000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 47    coordinates: [  0.301471330000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 48    coordinates: [  0.560907640000000,  0.932612750000000,  0.396971700000000 ]    mass: 18.998403  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 50    coordinates: [  0.698528670000000,  0.698528670000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 51    coordinates: [  0.067387250000000,  0.628294870000000,  0.103028300000000 ]    mass: 18.998403  - symbol: F  # 52    coordinates: [  0.000000000000000,  0.301471330000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 53    coordinates: [  0.838486790000000,  0.684666870000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 54    coordinates: [  0.371705130000000,  0.439092360000000,  0.103028300000000 ]    mass: 18.998403  - symbol: F  # 55    coordinates: [  0.628294870000000,  0.067387250000000,  0.896971700000000 ]    mass: 18.998403  - symbol: F  # 56    coordinates: [  0.846180070000000,  0.161513210000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 57    coordinates: [  0.561650180000000,  0.730063710000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 58    coordinates: [  0.438349820000000,  0.168413530000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 59    coordinates: [  0.698528670000000,  0.698528670000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.128692341902494,     0.074300558216960,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.148601116051444,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.080226560770334 ] # c*unit_cell:  lattice:  - [     7.770470140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.885235080000000,     6.729424560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.464699850000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.437498360000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.937498360000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.562501640000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.062501640000000 ]    mass: 137.327000    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.617458570000000,  0.890522680000000,  0.334980040000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.109477320000000,  0.726935890000000,  0.165019960000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.829502130000000,  0.829502130000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.890522680000000,  0.617458570000000,  0.834980040000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.027468840000000,  0.319032190000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.291563360000000,  0.972531160000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.726935890000000,  0.109477320000000,  0.834980040000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.273064110000000,  0.382541430000000,  0.165019960000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.382541430000000,  0.273064110000000,  0.665019960000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.273064110000000,  0.382541430000000,  0.334980040000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.680967810000000,  0.708436640000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.170497870000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.000000000000000,  0.170497870000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.617458570000000,  0.890522680000000,  0.165019960000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.972531160000000,  0.291563360000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.319032190000000,  0.027468840000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.890522680000000,  0.617458570000000,  0.665019960000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.829502130000000,  0.829502130000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.170497870000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.382541430000000,  0.273064110000000,  0.834980040000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.708436640000000,  0.680967810000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.109477320000000,  0.726935890000000,  0.334980040000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.726935890000000,  0.109477320000000,  0.665019960000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.170497870000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.684666870000000,  0.838486790000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.439092360000000,  0.371705130000000,  0.896971700000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.730063710000000,  0.561650180000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.439092360000000,  0.371705130000000,  0.603028300000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.628294870000000,  0.067387250000000,  0.603028300000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.153819930000000,  0.315333130000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.932612750000000,  0.560907640000000,  0.896971700000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.932612750000000,  0.560907640000000,  0.603028300000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.831586470000000,  0.269936290000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.067387250000000,  0.628294870000000,  0.396971700000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.161513210000000,  0.846180070000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.168413530000000,  0.438349820000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.560907640000000,  0.932612750000000,  0.103028300000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.000000000000000,  0.301471330000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.269936290000000,  0.831586470000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.301471330000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.371705130000000,  0.439092360000000,  0.396971700000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.315333130000000,  0.153819930000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.301471330000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.560907640000000,  0.932612750000000,  0.396971700000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.698528670000000,  0.698528670000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.067387250000000,  0.628294870000000,  0.103028300000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.000000000000000,  0.301471330000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 53    coordinates: [  0.838486790000000,  0.684666870000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.371705130000000,  0.439092360000000,  0.103028300000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.628294870000000,  0.067387250000000,  0.896971700000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.846180070000000,  0.161513210000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 57    coordinates: [  0.561650180000000,  0.730063710000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.438349820000000,  0.168413530000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 58  - symbol: F  # 59    coordinates: [  0.698528670000000,  0.698528670000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 59  - symbol: F  # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 60supercell:  lattice:  - [     7.770470140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.885235080000000,     6.729424560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.464699850000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.437498360000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.937498360000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.562501640000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.062501640000000 ]    mass: 137.327000    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.617458570000000,  0.890522680000000,  0.334980040000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.109477320000000,  0.726935890000000,  0.165019960000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.829502130000000,  0.829502130000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.890522680000000,  0.617458570000000,  0.834980040000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.027468840000000,  0.319032190000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.291563360000000,  0.972531160000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.726935890000000,  0.109477320000000,  0.834980040000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.273064110000000,  0.382541430000000,  0.165019960000000 ]    mass: 1.007940    reduced_to: 12  - 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