# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d1d29274-d687-480b-bf13-9b8f580bc5bf/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 BaF2 / Pnma (62) / materials id 555585](https://mdr.nims.go.jp/datasets/d609d04e-cb9b-4e3a-8cf0-20791c12de16) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.677977820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.031470480000000, 0.000000000000000 ] # b - 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symbol: F # 10 coordinates: [ 0.358448490000000, 0.750000000000000, 0.430059800000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.641551510000000, 0.250000000000000, 0.569940200000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.028938700000000, 0.250000000000000, 0.331777420000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.149745930123500, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.248048449061197, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.126358739793608 ] # c*unit_cell: lattice: - [ 6.677977820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.031470480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.913975730000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.749444440000000, 0.750000000000000, 0.384530660000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750555560000000, 0.250000000000000, 0.884530660000000 ] mass: 137.327000 reduced_to: 2 - 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symbol: F # 12 coordinates: [ 0.028938700000000, 0.250000000000000, 0.331777420000000 ] mass: 18.998403 reduced_to: 12supercell: lattice: - [ 13.355955639999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.094411440000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.827951460000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.374722220000000, 0.250000000000000, 0.192265330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.874722220000000, 0.250000000000000, 0.192265330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.374722220000000, 0.583333333333333, 0.192265330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.874722220000000, 0.583333333333333, 0.192265330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.374722220000000, 0.916666666666667, 0.192265330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.874722220000000, 0.916666666666667, 0.192265330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.374722220000000, 0.250000000000000, 0.692265330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.874722220000000, 0.250000000000000, 0.692265330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.374722220000000, 0.583333333333333, 0.692265330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.874722220000000, 0.583333333333333, 0.692265330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.374722220000000, 0.916666666666667, 0.692265330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.874722220000000, 0.916666666666667, 0.692265330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.375277780000000, 0.083333333333333, 0.442265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.875277780000000, 0.083333333333333, 0.442265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.375277780000000, 0.416666666666667, 0.442265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.875277780000000, 0.416666666666667, 0.442265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.375277780000000, 0.750000000000000, 0.442265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 18 coordinates: [ 0.875277780000000, 0.750000000000000, 0.442265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 19 coordinates: [ 0.375277780000000, 0.083333333333333, 0.942265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 20 coordinates: [ 0.875277780000000, 0.083333333333333, 0.942265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 21 coordinates: [ 0.375277780000000, 0.416666666666667, 0.942265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 22 coordinates: [ 0.875277780000000, 0.416666666666667, 0.942265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 23 coordinates: [ 0.375277780000000, 0.750000000000000, 0.942265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 24 coordinates: [ 0.875277780000000, 0.750000000000000, 0.942265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 25 coordinates: [ 0.125277780000000, 0.083333333333333, 0.307734670000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.625277780000000, 0.083333333333333, 0.307734670000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.125277780000000, 0.416666666666667, 0.307734670000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.625277780000000, 0.416666666666667, 0.307734670000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.125277780000000, 0.750000000000000, 0.307734670000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.625277780000000, 0.750000000000000, 0.307734670000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 31 coordinates: [ 0.125277780000000, 0.083333333333333, 0.807734670000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 32 coordinates: [ 0.625277780000000, 0.083333333333333, 0.807734670000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 33 coordinates: [ 0.125277780000000, 0.416666666666667, 0.807734670000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 34 coordinates: [ 0.625277780000000, 0.416666666666667, 0.807734670000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 35 coordinates: [ 0.125277780000000, 0.750000000000000, 0.807734670000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 36 coordinates: [ 0.625277780000000, 0.750000000000000, 0.807734670000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 37 coordinates: [ 0.124722220000000, 0.250000000000000, 0.057734670000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.624722220000000, 0.250000000000000, 0.057734670000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.124722220000000, 0.583333333333333, 0.057734670000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 40 coordinates: [ 0.624722220000000, 0.583333333333333, 0.057734670000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 41 coordinates: [ 0.124722220000000, 0.916666666666667, 0.057734670000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 42 coordinates: [ 0.624722220000000, 0.916666666666667, 0.057734670000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 43 coordinates: [ 0.124722220000000, 0.250000000000000, 0.557734670000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 44 coordinates: [ 0.624722220000000, 0.250000000000000, 0.557734670000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 45 coordinates: [ 0.124722220000000, 0.583333333333333, 0.557734670000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 46 coordinates: [ 0.624722220000000, 0.583333333333333, 0.557734670000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 47 coordinates: [ 0.124722220000000, 0.916666666666667, 0.557734670000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 48 coordinates: [ 0.624722220000000, 0.916666666666667, 0.557734670000000 ] mass: 137.327000 reduced_to: 37 - symbol: F # 49 coordinates: [ 0.264469350000000, 0.083333333333333, 0.084111290000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.764469350000000, 0.083333333333333, 0.084111290000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.264469350000000, 0.416666666666667, 0.084111290000000 ] mass: 18.998403 reduced_to: 49 - 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symbol: F # 106 coordinates: [ 0.985530650000000, 0.583333333333333, 0.834111290000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 107 coordinates: [ 0.485530650000000, 0.916666666666667, 0.834111290000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 108 coordinates: [ 0.985530650000000, 0.916666666666667, 0.834111290000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 109 coordinates: [ 0.179224245000000, 0.250000000000000, 0.215029900000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.679224245000000, 0.250000000000000, 0.215029900000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.179224245000000, 0.583333333333333, 0.215029900000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.679224245000000, 0.583333333333333, 0.215029900000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 113 coordinates: [ 0.179224245000000, 0.916666666666667, 0.215029900000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 114 coordinates: [ 0.679224245000000, 0.916666666666667, 0.215029900000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 115 coordinates: [ 0.179224245000000, 0.250000000000000, 0.715029900000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 116 coordinates: [ 0.679224245000000, 0.250000000000000, 0.715029900000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 117 coordinates: [ 0.179224245000000, 0.583333333333333, 0.715029900000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 118 coordinates: [ 0.679224245000000, 0.583333333333333, 0.715029900000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 119 coordinates: [ 0.179224245000000, 0.916666666666667, 0.715029900000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 120 coordinates: [ 0.679224245000000, 0.916666666666667, 0.715029900000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 121 coordinates: [ 0.320775755000000, 0.083333333333333, 0.284970100000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.820775755000000, 0.083333333333333, 0.284970100000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.320775755000000, 0.416666666666667, 0.284970100000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.820775755000000, 0.416666666666667, 0.284970100000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.320775755000000, 0.750000000000000, 0.284970100000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.820775755000000, 0.750000000000000, 0.284970100000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.320775755000000, 0.083333333333333, 0.784970100000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.820775755000000, 0.083333333333333, 0.784970100000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 129 coordinates: [ 0.320775755000000, 0.416666666666667, 0.784970100000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 130 coordinates: [ 0.820775755000000, 0.416666666666667, 0.784970100000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 131 coordinates: [ 0.320775755000000, 0.750000000000000, 0.784970100000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 132 coordinates: [ 0.820775755000000, 0.750000000000000, 0.784970100000000 ] mass: 18.998403 reduced_to: 121 - 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