# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a9914d51-3fc4-4075-a3b6-b81e2bb06163/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 BaBr2 / Pnma (62) / materials id 27456](https://mdr.nims.go.jp/datasets/c3f0dc07-f101-4fd5-8a4b-c1164f84939c) ## 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: - [ 8.191153359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.923837480000000, 0.000000000000000 ] # b - 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symbol: Ba # 10 coordinates: [ 0.752551300000000, 0.250000000000000, 0.381981080000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.747448700000000, 0.750000000000000, 0.881981080000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.252551300000000, 0.250000000000000, 0.118018920000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.122082929723098, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.203093624446760, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.101164154704559 ] # c*unit_cell: lattice: - [ 8.191153359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.923837480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.884924190000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.028138260000000, 0.750000000000000, 0.330518170000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.971861740000000, 0.250000000000000, 0.669481830000000 ] mass: 79.904000 reduced_to: 2 - 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symbol: Ba # 12 coordinates: [ 0.252551300000000, 0.250000000000000, 0.118018920000000 ] mass: 137.327000 reduced_to: 12supercell: lattice: - [ 16.382306719999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.771512440000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.769848379999999 ] # c points: - symbol: Br # 1 coordinates: [ 0.014069130000000, 0.250000000000000, 0.165259085000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.514069130000000, 0.250000000000000, 0.165259085000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.014069130000000, 0.583333333333333, 0.165259085000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.514069130000000, 0.583333333333333, 0.165259085000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.014069130000000, 0.916666666666667, 0.165259085000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.514069130000000, 0.916666666666667, 0.165259085000000 ] mass: 79.904000 reduced_to: 1 - 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symbol: Ba # 97 coordinates: [ 0.123724350000000, 0.250000000000000, 0.309009460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.623724350000000, 0.250000000000000, 0.309009460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.123724350000000, 0.583333333333333, 0.309009460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.623724350000000, 0.583333333333333, 0.309009460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.123724350000000, 0.916666666666667, 0.309009460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.623724350000000, 0.916666666666667, 0.309009460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.123724350000000, 0.250000000000000, 0.809009460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.623724350000000, 0.250000000000000, 0.809009460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.123724350000000, 0.583333333333333, 0.809009460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.623724350000000, 0.583333333333333, 0.809009460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.123724350000000, 0.916666666666667, 0.809009460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.623724350000000, 0.916666666666667, 0.809009460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.376275650000000, 0.083333333333333, 0.190990540000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.876275650000000, 0.083333333333333, 0.190990540000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.376275650000000, 0.416666666666667, 0.190990540000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.876275650000000, 0.416666666666667, 0.190990540000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.376275650000000, 0.750000000000000, 0.190990540000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.876275650000000, 0.750000000000000, 0.190990540000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.376275650000000, 0.083333333333333, 0.690990540000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 116 coordinates: [ 0.876275650000000, 0.083333333333333, 0.690990540000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 117 coordinates: [ 0.376275650000000, 0.416666666666667, 0.690990540000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 118 coordinates: [ 0.876275650000000, 0.416666666666667, 0.690990540000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 119 coordinates: [ 0.376275650000000, 0.750000000000000, 0.690990540000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 120 coordinates: [ 0.876275650000000, 0.750000000000000, 0.690990540000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 121 coordinates: [ 0.373724350000000, 0.250000000000000, 0.440990540000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 122 coordinates: [ 0.873724350000000, 0.250000000000000, 0.440990540000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 123 coordinates: [ 0.373724350000000, 0.583333333333333, 0.440990540000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 124 coordinates: [ 0.873724350000000, 0.583333333333333, 0.440990540000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 125 coordinates: [ 0.373724350000000, 0.916666666666667, 0.440990540000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 126 coordinates: [ 0.873724350000000, 0.916666666666667, 0.440990540000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 127 coordinates: [ 0.373724350000000, 0.250000000000000, 0.940990540000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 128 coordinates: [ 0.873724350000000, 0.250000000000000, 0.940990540000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 129 coordinates: [ 0.373724350000000, 0.583333333333333, 0.940990540000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 130 coordinates: [ 0.873724350000000, 0.583333333333333, 0.940990540000000 ] mass: 137.327000 reduced_to: 121 - 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