# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ddc65fd-b9b2-417c-ae87-f0d12d7c4e51/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 Y(BH4)3 / Pa-3 (205) / materials id 571369](https://mdr.nims.go.jp/datasets/74ad7cec-4cf9-43c7-9b68-6c275a1d08ad)

## 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: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.618077540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.618077540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.618077540000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.785338550000000,  0.714661450000000,  0.285338550000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.714661450000000,  0.214661450000000,  0.285338550000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.285338550000000,  0.714661450000000,  0.214661450000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.214661450000000,  0.214661450000000,  0.214661450000000 ]    mass: 88.905850  - symbol: Y  # 5    coordinates: [  0.214661450000000,  0.285338550000000,  0.714661450000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.285338550000000,  0.785338550000000,  0.714661450000000 ]    mass: 88.905850  - symbol: Y  # 7    coordinates: [  0.785338550000000,  0.785338550000000,  0.785338550000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.714661450000000,  0.285338550000000,  0.785338550000000 ]    mass: 88.905850  - symbol: B  # 9    coordinates: [  0.253981990000000,  0.035373700000000,  0.687399960000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.246018010000000,  0.964626300000000,  0.187399960000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.253981990000000,  0.464626300000000,  0.187399960000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.464626300000000,  0.312600040000000,  0.753981990000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.812600040000000,  0.746018010000000,  0.535373700000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.035373700000000,  0.812600040000000,  0.753981990000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.746018010000000,  0.964626300000000,  0.312600040000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.035373700000000,  0.687399960000000,  0.253981990000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.753981990000000,  0.464626300000000,  0.312600040000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.964626300000000,  0.312600040000000,  0.746018010000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.246018010000000,  0.535373700000000,  0.687399960000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.535373700000000,  0.812600040000000,  0.746018010000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.687399960000000,  0.246018010000000,  0.535373700000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.964626300000000,  0.187399960000000,  0.246018010000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.187399960000000,  0.253981990000000,  0.464626300000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.746018010000000,  0.535373700000000,  0.812600040000000 ]    mass: 10.811000  - symbol: B  # 25    coordinates: [  0.187399960000000,  0.246018010000000,  0.964626300000000 ]    mass: 10.811000  - symbol: B  # 26    coordinates: [  0.535373700000000,  0.687399960000000,  0.246018010000000 ]    mass: 10.811000  - symbol: B  # 27    coordinates: [  0.312600040000000,  0.746018010000000,  0.964626300000000 ]    mass: 10.811000  - symbol: B  # 28    coordinates: [  0.312600040000000,  0.753981990000000,  0.464626300000000 ]    mass: 10.811000  - symbol: B  # 29    coordinates: [  0.687399960000000,  0.253981990000000,  0.035373700000000 ]    mass: 10.811000  - symbol: B  # 30    coordinates: [  0.464626300000000,  0.187399960000000,  0.253981990000000 ]    mass: 10.811000  - symbol: B  # 31    coordinates: [  0.812600040000000,  0.753981990000000,  0.035373700000000 ]    mass: 10.811000  - symbol: B  # 32    coordinates: [  0.753981990000000,  0.035373700000000,  0.812600040000000 ]    mass: 10.811000  - symbol: H  # 33    coordinates: [  0.275924430000000,  0.533786570000000,  0.096361280000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.340584960000000,  0.112617700000000,  0.693144790000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.916793950000000,  0.329985370000000,  0.850457920000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.329985370000000,  0.850457920000000,  0.916793950000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.829985370000000,  0.649542080000000,  0.083206050000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.750739720000000,  0.520234430000000,  0.210576620000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.083206050000000,  0.670014630000000,  0.149542080000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.724075570000000,  0.466213430000000,  0.903638720000000 ]    mass: 1.007940  - symbol: H  # 41    coordinates: [  0.724075570000000,  0.033786570000000,  0.403638720000000 ]    mass: 1.007940  - symbol: H  # 42    coordinates: [  0.159415040000000,  0.887382300000000,  0.193144790000000 ]    mass: 1.007940  - symbol: H  # 43    coordinates: [  0.916793950000000,  0.170014630000000,  0.350457920000000 ]    mass: 1.007940  - symbol: H  # 44    coordinates: [  0.693144790000000,  0.159415040000000,  0.612617700000000 ]    mass: 1.007940  - symbol: H  # 45    coordinates: [  0.670014630000000,  0.149542080000000,  0.083206050000000 ]    mass: 1.007940  - symbol: H  # 46    coordinates: [  0.083206050000000,  0.829985370000000,  0.649542080000000 ]    mass: 1.007940  - symbol: H  # 47    coordinates: [  0.416793950000000,  0.329985370000000,  0.649542080000000 ]    mass: 1.007940  - symbol: H  # 48    coordinates: [  0.250739720000000,  0.520234430000000,  0.289423380000000 ]    mass: 1.007940  - symbol: H  # 49    coordinates: [  0.289423380000000,  0.249260280000000,  0.020234430000000 ]    mass: 1.007940  - symbol: H  # 50    coordinates: [  0.112617700000000,  0.693144790000000,  0.340584960000000 ]    mass: 1.007940  - symbol: H  # 51    coordinates: [  0.350457920000000,  0.583206050000000,  0.670014630000000 ]    mass: 1.007940  - symbol: H  # 52    coordinates: [  0.789423380000000,  0.250739720000000,  0.979765570000000 ]    mass: 1.007940  - symbol: H  # 53    coordinates: [  0.289423380000000,  0.250739720000000,  0.520234430000000 ]    mass: 1.007940  - symbol: H  # 54    coordinates: [  0.903638720000000,  0.724075570000000,  0.466213430000000 ]    mass: 1.007940  - symbol: H  # 55    coordinates: [  0.403638720000000,  0.724075570000000,  0.033786570000000 ]    mass: 1.007940  - symbol: H  # 56    coordinates: [  0.806855210000000,  0.840584960000000,  0.112617700000000 ]    mass: 1.007940  - symbol: H  # 57    coordinates: [  0.612617700000000,  0.806855210000000,  0.659415040000000 ]    mass: 1.007940  - symbol: H  # 58    coordinates: [  0.749260280000000,  0.020234430000000,  0.210576620000000 ]    mass: 1.007940  - symbol: H  # 59    coordinates: [  0.479765570000000,  0.789423380000000,  0.249260280000000 ]    mass: 1.007940  - symbol: H  # 60    coordinates: [  0.520234430000000,  0.289423380000000,  0.250739720000000 ]    mass: 1.007940  - symbol: H  # 61    coordinates: [  0.149542080000000,  0.083206050000000,  0.670014630000000 ]    mass: 1.007940  - symbol: H  # 62    coordinates: [  0.159415040000000,  0.612617700000000,  0.693144790000000 ]    mass: 1.007940  - symbol: H  # 63    coordinates: [  0.250739720000000,  0.979765570000000,  0.789423380000000 ]    mass: 1.007940  - symbol: H  # 64    coordinates: [  0.149542080000000,  0.416793950000000,  0.170014630000000 ]    mass: 1.007940  - symbol: H  # 65    coordinates: [  0.533786570000000,  0.403638720000000,  0.775924430000000 ]    mass: 1.007940  - symbol: H  # 66    coordinates: [  0.193144790000000,  0.340584960000000,  0.387382300000000 ]    mass: 1.007940  - symbol: H  # 67    coordinates: [  0.249260280000000,  0.479765570000000,  0.789423380000000 ]    mass: 1.007940  - symbol: H  # 68    coordinates: [  0.693144790000000,  0.340584960000000,  0.112617700000000 ]    mass: 1.007940  - symbol: H  # 69    coordinates: [  0.649542080000000,  0.083206050000000,  0.829985370000000 ]    mass: 1.007940  - symbol: H  # 70    coordinates: [  0.840584960000000,  0.112617700000000,  0.806855210000000 ]    mass: 1.007940  - symbol: H  # 71    coordinates: [  0.966213430000000,  0.903638720000000,  0.775924430000000 ]    mass: 1.007940  - symbol: H  # 72    coordinates: [  0.329985370000000,  0.649542080000000,  0.416793950000000 ]    mass: 1.007940  - symbol: H  # 73    coordinates: [  0.775924430000000,  0.533786570000000,  0.403638720000000 ]    mass: 1.007940  - symbol: H  # 74    coordinates: [  0.749260280000000,  0.479765570000000,  0.710576620000000 ]    mass: 1.007940  - symbol: H  # 75    coordinates: [  0.520234430000000,  0.210576620000000,  0.750739720000000 ]    mass: 1.007940  - symbol: H  # 76    coordinates: [  0.583206050000000,  0.670014630000000,  0.350457920000000 ]    mass: 1.007940  - symbol: H  # 77    coordinates: [  0.659415040000000,  0.887382300000000,  0.306855210000000 ]    mass: 1.007940  - symbol: H  # 78    coordinates: [  0.249260280000000,  0.020234430000000,  0.289423380000000 ]    mass: 1.007940  - symbol: H  # 79    coordinates: [  0.533786570000000,  0.096361280000000,  0.275924430000000 ]    mass: 1.007940  - symbol: H  # 80    coordinates: [  0.466213430000000,  0.903638720000000,  0.724075570000000 ]    mass: 1.007940  - symbol: H  # 81    coordinates: [  0.596361280000000,  0.275924430000000,  0.966213430000000 ]    mass: 1.007940  - symbol: H  # 82    coordinates: [  0.710576620000000,  0.750739720000000,  0.979765570000000 ]    mass: 1.007940  - symbol: H  # 83    coordinates: [  0.887382300000000,  0.193144790000000,  0.159415040000000 ]    mass: 1.007940  - symbol: H  # 84    coordinates: [  0.224075570000000,  0.466213430000000,  0.596361280000000 ]    mass: 1.007940  - symbol: H  # 85    coordinates: [  0.659415040000000,  0.612617700000000,  0.806855210000000 ]    mass: 1.007940  - symbol: H  # 86    coordinates: [  0.033786570000000,  0.096361280000000,  0.224075570000000 ]    mass: 1.007940  - symbol: H  # 87    coordinates: [  0.112617700000000,  0.806855210000000,  0.840584960000000 ]    mass: 1.007940  - symbol: H  # 88    coordinates: [  0.850457920000000,  0.916793950000000,  0.329985370000000 ]    mass: 1.007940  - symbol: H  # 89    coordinates: [  0.596361280000000,  0.224075570000000,  0.466213430000000 ]    mass: 1.007940  - symbol: H  # 90    coordinates: [  0.096361280000000,  0.224075570000000,  0.033786570000000 ]    mass: 1.007940  - symbol: H  # 91    coordinates: [  0.775924430000000,  0.966213430000000,  0.903638720000000 ]    mass: 1.007940  - symbol: H  # 92    coordinates: [  0.710576620000000,  0.749260280000000,  0.479765570000000 ]    mass: 1.007940  - symbol: H  # 93    coordinates: [  0.850457920000000,  0.583206050000000,  0.829985370000000 ]    mass: 1.007940  - symbol: H  # 94    coordinates: [  0.387382300000000,  0.193144790000000,  0.340584960000000 ]    mass: 1.007940  - symbol: H  # 95    coordinates: [  0.806855210000000,  0.659415040000000,  0.612617700000000 ]    mass: 1.007940  - symbol: H  # 96    coordinates: [  0.416793950000000,  0.170014630000000,  0.149542080000000 ]    mass: 1.007940  - symbol: H  # 97    coordinates: [  0.966213430000000,  0.596361280000000,  0.275924430000000 ]    mass: 1.007940  - symbol: H  # 98    coordinates: [  0.020234430000000,  0.289423380000000,  0.249260280000000 ]    mass: 1.007940  - symbol: H  # 99    coordinates: [  0.020234430000000,  0.210576620000000,  0.749260280000000 ]    mass: 1.007940  - symbol: H  # 100    coordinates: [  0.193144790000000,  0.159415040000000,  0.887382300000000 ]    mass: 1.007940  - symbol: H  # 101    coordinates: [  0.403638720000000,  0.775924430000000,  0.533786570000000 ]    mass: 1.007940  - symbol: H  # 102    coordinates: [  0.979765570000000,  0.789423380000000,  0.250739720000000 ]    mass: 1.007940  - symbol: H  # 103    coordinates: [  0.750739720000000,  0.979765570000000,  0.710576620000000 ]    mass: 1.007940  - symbol: H  # 104    coordinates: [  0.649542080000000,  0.416793950000000,  0.329985370000000 ]    mass: 1.007940  - symbol: H  # 105    coordinates: [  0.583206050000000,  0.829985370000000,  0.850457920000000 ]    mass: 1.007940  - symbol: H  # 106    coordinates: [  0.306855210000000,  0.659415040000000,  0.887382300000000 ]    mass: 1.007940  - symbol: H  # 107    coordinates: [  0.096361280000000,  0.275924430000000,  0.533786570000000 ]    mass: 1.007940  - symbol: H  # 108    coordinates: [  0.306855210000000,  0.840584960000000,  0.387382300000000 ]    mass: 1.007940  - symbol: H  # 109    coordinates: [  0.829985370000000,  0.850457920000000,  0.583206050000000 ]    mass: 1.007940  - symbol: H  # 110    coordinates: [  0.789423380000000,  0.249260280000000,  0.479765570000000 ]    mass: 1.007940  - symbol: H  # 111    coordinates: [  0.466213430000000,  0.596361280000000,  0.224075570000000 ]    mass: 1.007940  - symbol: H  # 112    coordinates: [  0.210576620000000,  0.749260280000000,  0.020234430000000 ]    mass: 1.007940  - symbol: H  # 113    coordinates: [  0.979765570000000,  0.710576620000000,  0.750739720000000 ]    mass: 1.007940  - symbol: H  # 114    coordinates: [  0.612617700000000,  0.693144790000000,  0.159415040000000 ]    mass: 1.007940  - symbol: H  # 115    coordinates: [  0.224075570000000,  0.033786570000000,  0.096361280000000 ]    mass: 1.007940  - symbol: H  # 116    coordinates: [  0.210576620000000,  0.750739720000000,  0.520234430000000 ]    mass: 1.007940  - symbol: H  # 117    coordinates: [  0.350457920000000,  0.916793950000000,  0.170014630000000 ]    mass: 1.007940  - symbol: H  # 118    coordinates: [  0.387382300000000,  0.306855210000000,  0.840584960000000 ]    mass: 1.007940  - symbol: H  # 119    coordinates: [  0.887382300000000,  0.306855210000000,  0.659415040000000 ]    mass: 1.007940  - symbol: H  # 120    coordinates: [  0.479765570000000,  0.710576620000000,  0.749260280000000 ]    mass: 1.007940  - symbol: H  # 121    coordinates: [  0.275924430000000,  0.966213430000000,  0.596361280000000 ]    mass: 1.007940  - symbol: H  # 122    coordinates: [  0.840584960000000,  0.387382300000000,  0.306855210000000 ]    mass: 1.007940  - symbol: H  # 123    coordinates: [  0.170014630000000,  0.350457920000000,  0.916793950000000 ]    mass: 1.007940  - symbol: H  # 124    coordinates: [  0.670014630000000,  0.350457920000000,  0.583206050000000 ]    mass: 1.007940  - symbol: H  # 125    coordinates: [  0.903638720000000,  0.775924430000000,  0.966213430000000 ]    mass: 1.007940  - symbol: H  # 126    coordinates: [  0.170014630000000,  0.149542080000000,  0.416793950000000 ]    mass: 1.007940  - symbol: H  # 127    coordinates: [  0.340584960000000,  0.387382300000000,  0.193144790000000 ]    mass: 1.007940  - symbol: H  # 128    coordinates: [  0.033786570000000,  0.403638720000000,  0.724075570000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.094179007097362,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.094179007097362,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.094179007097362 ] # c*unit_cell:  lattice:  - [    10.618077540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.618077540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.618077540000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.785338550000000,  0.714661450000000,  0.285338550000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.714661450000000,  0.214661450000000,  0.285338550000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.285338550000000,  0.714661450000000,  0.214661450000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.214661450000000,  0.214661450000000,  0.214661450000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.214661450000000,  0.285338550000000,  0.714661450000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.285338550000000,  0.785338550000000,  0.714661450000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.785338550000000,  0.785338550000000,  0.785338550000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.714661450000000,  0.285338550000000,  0.785338550000000 ]    mass: 88.905850    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.253981990000000,  0.035373700000000,  0.687399960000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.246018010000000,  0.964626300000000,  0.187399960000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.253981990000000,  0.464626300000000,  0.187399960000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.464626300000000,  0.312600040000000,  0.753981990000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.812600040000000,  0.746018010000000,  0.535373700000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.035373700000000,  0.812600040000000,  0.753981990000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.746018010000000,  0.964626300000000,  0.312600040000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.035373700000000,  0.687399960000000,  0.253981990000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.753981990000000,  0.464626300000000,  0.312600040000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.964626300000000,  0.312600040000000,  0.746018010000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.246018010000000,  0.535373700000000,  0.687399960000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.535373700000000,  0.812600040000000,  0.746018010000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.687399960000000,  0.246018010000000,  0.535373700000000 ]    mass: 10.811000    reduced_to: 21  - 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