# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e48955bb-c941-4bef-9890-e8e735cd4c1d/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 BaSe2 / C2/c (15) / materials id 7547](https://mdr.nims.go.jp/datasets/0b0d91a8-c3f1-4d8b-aabb-d80fc9949c47) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.775653180000000, -2.445265700000000, 0.043624190000000 ] # a - [ 4.775653180000000, 2.445265700000000, 0.043624190000000 ] # b - [ -4.216449320000000, 0.000000000000000, 8.254703440000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.465896900000000, 0.225980580000000, 0.473568580000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.774019420000000, 0.534103100000000, 0.026431420000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.225980580000000, 0.465896900000000, 0.973568580000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.534103100000000, 0.774019420000000, 0.526431420000000 ] mass: 78.960000 - symbol: Ba # 5 coordinates: [ 0.120732030000000, 0.879267970000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.879267970000000, 0.120732030000000, 0.250000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.104211474667277, -0.204476756861228, 0.053230549672786 ] # a* - [ 0.104211474667277, 0.204476756861228, 0.053230549672786 ] # b* - [ -0.001101466867734, 0.000000000000000, 0.120580433689637 ] # c*unit_cell: lattice: - [ 9.551306360000000, 0.000000000000000, 0.087248380000000 ] # a - [ 0.000000000000000, 4.890531400000000, 0.000000000000000 ] # b - [ -4.216449320000000, 0.000000000000000, 8.254703440000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.345938740000000, 0.880041840000000, 0.473568580000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.154061260000000, 0.380041840000000, 0.026431420000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.845938740000000, 0.619958160000000, 0.973568580000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.654061260000000, 0.119958160000000, 0.526431420000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.845938740000000, 0.380041840000000, 0.473568580000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.654061260000000, 0.880041840000000, 0.026431420000000 ] mass: 78.960000 reduced_to: 2 - 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symbol: Ba # 110 coordinates: [ 0.500000000000000, 0.040244010000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.000000000000000, 0.373577343333333, 0.125000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.500000000000000, 0.373577343333333, 0.125000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.000000000000000, 0.706910676666667, 0.125000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.500000000000000, 0.706910676666667, 0.125000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.040244010000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 116 coordinates: [ 0.500000000000000, 0.040244010000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 117 coordinates: [ 0.000000000000000, 0.373577343333333, 0.625000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 118 coordinates: [ 0.500000000000000, 0.373577343333333, 0.625000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 119 coordinates: [ 0.000000000000000, 0.706910676666667, 0.625000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 120 coordinates: [ 0.500000000000000, 0.706910676666667, 0.625000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 121 coordinates: [ 0.250000000000000, 0.126422656666667, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 122 coordinates: [ 0.750000000000000, 0.126422656666667, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 123 coordinates: [ 0.250000000000000, 0.459755990000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 124 coordinates: [ 0.750000000000000, 0.459755990000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 125 coordinates: [ 0.250000000000000, 0.793089323333333, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 126 coordinates: [ 0.750000000000000, 0.793089323333333, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 127 coordinates: [ 0.250000000000000, 0.126422656666667, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 128 coordinates: [ 0.750000000000000, 0.126422656666667, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 129 coordinates: [ 0.250000000000000, 0.459755990000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 130 coordinates: [ 0.750000000000000, 0.459755990000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 131 coordinates: [ 0.250000000000000, 0.793089323333333, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 132 coordinates: [ 0.750000000000000, 0.793089323333333, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 133 coordinates: [ 0.250000000000000, 0.206910676666667, 0.125000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 134 coordinates: [ 0.750000000000000, 0.206910676666667, 0.125000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 135 coordinates: [ 0.250000000000000, 0.540244010000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 109 - 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