# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19274287-d485-4de8-ae67-efeb62a7e05e/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 BaSeO4 / Pnma (62) / materials id 12010](https://mdr.nims.go.jp/datasets/4bbc94c2-a921-4843-b1ae-76d001bd71c2) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.045903969999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.675904510000000, 0.000000000000000 ] # b - 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symbol: O # 57 coordinates: [ 0.297333410000000, 0.375000000000000, 0.018171905000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.297333410000000, 0.875000000000000, 0.018171905000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.297333410000000, 0.375000000000000, 0.518171905000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.297333410000000, 0.875000000000000, 0.518171905000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.702666590000000, 0.125000000000000, 0.481828095000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.702666590000000, 0.625000000000000, 0.481828095000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.702666590000000, 0.125000000000000, 0.981828095000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.702666590000000, 0.625000000000000, 0.981828095000000 ] mass: 15.999400 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.564464360000000, 0.125000000000000, 0.407532555000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.564464360000000, 0.625000000000000, 0.407532555000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.564464360000000, 0.125000000000000, 0.907532555000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.564464360000000, 0.625000000000000, 0.907532555000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.435535640000000, 0.375000000000000, 0.092467445000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.435535640000000, 0.875000000000000, 0.092467445000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.435535640000000, 0.375000000000000, 0.592467445000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.435535640000000, 0.875000000000000, 0.592467445000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.935535640000000, 0.375000000000000, 0.157532555000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.935535640000000, 0.875000000000000, 0.157532555000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.935535640000000, 0.375000000000000, 0.657532555000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.935535640000000, 0.875000000000000, 0.657532555000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.064464360000000, 0.125000000000000, 0.342467445000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.064464360000000, 0.625000000000000, 0.342467445000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.064464360000000, 0.125000000000000, 0.842467445000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.064464360000000, 0.625000000000000, 0.842467445000000 ] mass: 78.960000 reduced_to: 77 - symbol: Ba # 81 coordinates: [ 0.682129220000000, 0.125000000000000, 0.171228585000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.682129220000000, 0.625000000000000, 0.171228585000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.682129220000000, 0.125000000000000, 0.671228585000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.682129220000000, 0.625000000000000, 0.671228585000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.317870780000000, 0.375000000000000, 0.328771415000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.317870780000000, 0.875000000000000, 0.328771415000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.317870780000000, 0.375000000000000, 0.828771415000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.317870780000000, 0.875000000000000, 0.828771415000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.817870780000000, 0.375000000000000, 0.421228585000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.817870780000000, 0.875000000000000, 0.421228585000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.817870780000000, 0.375000000000000, 0.921228585000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.817870780000000, 0.875000000000000, 0.921228585000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.182129220000000, 0.125000000000000, 0.078771415000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 94 coordinates: [ 0.182129220000000, 0.625000000000000, 0.078771415000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 95 coordinates: [ 0.182129220000000, 0.125000000000000, 0.578771415000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 96 coordinates: [ 0.182129220000000, 0.625000000000000, 0.578771415000000 ] mass: 137.327000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.328953290000000, 0.003672100000000, 0.078294820000000 ] - [ 0.013639220000000, -1.844329950000000, 0.382821960000000 ] - [ -0.012851060000000, 0.373408020000000, -1.482730230000000 ]- # 2 (O) - [ -1.328953290000000, -0.003672100000000, 0.078294820000000 ] - [ -0.013639220000000, -1.844329950000000, -0.382821960000000 ] - [ -0.012851060000000, -0.373408020000000, -1.482730230000000 ]- # 3 (O) - [ -1.328953290000000, 0.003672100000000, -0.078294820000000 ] - [ 0.013639220000000, -1.844329950000000, -0.382821960000000 ] - [ 0.012851060000000, -0.373408020000000, -1.482730230000000 ]- # 4 (O) - [ -1.328953290000000, -0.003672100000000, -0.078294820000000 ] - [ -0.013639220000000, -1.844329950000000, 0.382821960000000 ] - [ 0.012851060000000, 0.373408020000000, -1.482730230000000 ]- # 5 (O) - [ -1.328953290000000, 0.003672100000000, 0.078294820000000 ] - [ 0.013639220000000, -1.844329950000000, 0.382821960000000 ] - [ -0.012851060000000, 0.373408020000000, -1.482730230000000 ]- # 6 (O) - [ -1.328953290000000, -0.003672100000000, 0.078294820000000 ] - [ -0.013639220000000, -1.844329950000000, -0.382821960000000 ] - [ -0.012851060000000, -0.373408020000000, -1.482730230000000 ]- # 7 (O) - [ -1.328953290000000, 0.003672100000000, -0.078294820000000 ] - [ 0.013639220000000, -1.844329950000000, -0.382821960000000 ] - [ 0.012851060000000, -0.373408020000000, -1.482730230000000 ]- # 8 (O) - [ -1.328953290000000, -0.003672100000000, -0.078294820000000 ] - [ -0.013639220000000, -1.844329950000000, 0.382821960000000 ] - [ 0.012851060000000, 0.373408020000000, -1.482730230000000 ]- # 9 (O) - [ -2.052984370000000, 0.000000000000000, -0.568130390000000 ] - [ 0.000000000000000, -1.081455160000000, 0.000000000000000 ] - [ -0.551086170000000, 0.000000000000000, -1.313200530000000 ]- # 10 (O) - [ -2.052984370000000, 0.000000000000000, -0.568130390000000 ] - [ 0.000000000000000, -1.081455160000000, 0.000000000000000 ] - [ -0.551086170000000, 0.000000000000000, -1.313200530000000 ]- # 11 (O) - [ -2.052984370000000, 0.000000000000000, 0.568130390000000 ] - [ 0.000000000000000, -1.081455160000000, 0.000000000000000 ] - [ 0.551086170000000, 0.000000000000000, -1.313200530000000 ]- # 12 (O) - [ -2.052984370000000, 0.000000000000000, 0.568130390000000 ] - [ 0.000000000000000, -1.081455160000000, 0.000000000000000 ] - [ 0.551086170000000, 0.000000000000000, -1.313200530000000 ]- # 13 (O) - [ -1.452026110000000, 0.000000000000000, 0.397426450000000 ] - [ 0.000000000000000, -1.218093810000000, 0.000000000000000 ] - [ 0.462320800000000, 0.000000000000000, -1.716540610000000 ]- # 14 (O) - 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