# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc283a94-3d88-429b-aa1d-8fc75a36f6bf/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 CaSeO3 / P2_1/c (14) / materials id 557997](https://mdr.nims.go.jp/datasets/e7923295-87e7-4edd-b498-8f46f26b64a5) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.354929020000000, 0.000000000000000, 0.016575380000000 ] # a - [ 0.000000000000000, 6.761626190000000, 0.000000000000000 ] # b - [ -4.824381520000000, 0.000000000000000, 6.490421210000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.851006830000000, 0.873609900000000, 0.124892450000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.851006830000000, 0.626390100000000, 0.624892450000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.148993170000000, 0.373609900000000, 0.375107550000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.148993170000000, 0.126390100000000, 0.875107550000000 ] mass: 40.078000 - symbol: Se # 5 coordinates: [ 0.642794890000000, 0.336813970000000, 0.906116440000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.642794890000000, 0.163186030000000, 0.406116440000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.357205110000000, 0.836813970000000, 0.593883560000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.357205110000000, 0.663186030000000, 0.093883560000000 ] mass: 78.960000 - symbol: O # 9 coordinates: [ 0.596678180000000, 0.420074060000000, 0.685730660000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.403321820000000, 0.920074060000000, 0.814269340000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.081296650000000, 0.687342940000000, 0.477769510000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.596678180000000, 0.079925940000000, 0.185730660000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.213508570000000, 0.030088970000000, 0.424411060000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.403321820000000, 0.579925940000000, 0.314269340000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.786491430000000, 0.969911030000000, 0.575588940000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.081296650000000, 0.812657060000000, 0.977769510000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.213508570000000, 0.469911030000000, 0.924411060000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.918703350000000, 0.312657060000000, 0.522230490000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.918703350000000, 0.187342940000000, 0.022230490000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.786491430000000, 0.530088970000000, 0.075588940000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.157053682186863, 0.000000000000000, 0.116739246571989 ] # a* - [ 0.000000000000000, 0.147893416746246, 0.000000000000000 ] # b* - [ -0.000401087137247, 0.000000000000000, 0.153775074118365 ] # c*unit_cell: lattice: - [ 6.354929020000000, 0.000000000000000, 0.016575380000000 ] # a - [ 0.000000000000000, 6.761626190000000, 0.000000000000000 ] # b - [ -4.824381520000000, 0.000000000000000, 6.490421210000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.851006830000000, 0.873609900000000, 0.124892450000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.851006830000000, 0.626390100000000, 0.624892450000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.148993170000000, 0.373609900000000, 0.375107550000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.148993170000000, 0.126390100000000, 0.875107550000000 ] mass: 40.078000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.642794890000000, 0.336813970000000, 0.906116440000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.642794890000000, 0.163186030000000, 0.406116440000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.357205110000000, 0.836813970000000, 0.593883560000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.357205110000000, 0.663186030000000, 0.093883560000000 ] mass: 78.960000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.596678180000000, 0.420074060000000, 0.685730660000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.403321820000000, 0.920074060000000, 0.814269340000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.081296650000000, 0.687342940000000, 0.477769510000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.596678180000000, 0.079925940000000, 0.185730660000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.213508570000000, 0.030088970000000, 0.424411060000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.403321820000000, 0.579925940000000, 0.314269340000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.786491430000000, 0.969911030000000, 0.575588940000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.081296650000000, 0.812657060000000, 0.977769510000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.213508570000000, 0.469911030000000, 0.924411060000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.918703350000000, 0.312657060000000, 0.522230490000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.918703350000000, 0.187342940000000, 0.022230490000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.786491430000000, 0.530088970000000, 0.075588940000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 12.709858040000000, 0.000000000000000, 0.033150760000000 ] # a - [ 0.000000000000000, 13.523252380000001, 0.000000000000000 ] # b - [ -4.824381520000000, 0.000000000000000, 6.490421210000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.425503415000000, 0.436804950000000, 0.124892450000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.925503415000000, 0.436804950000000, 0.124892450000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.425503415000000, 0.936804950000000, 0.124892450000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.925503415000000, 0.936804950000000, 0.124892450000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.425503415000000, 0.313195050000000, 0.624892450000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.925503415000000, 0.313195050000000, 0.624892450000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.425503415000000, 0.813195050000000, 0.624892450000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.925503415000000, 0.813195050000000, 0.624892450000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.074496585000000, 0.186804950000000, 0.375107550000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.574496585000000, 0.186804950000000, 0.375107550000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.074496585000000, 0.686804950000000, 0.375107550000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.574496585000000, 0.686804950000000, 0.375107550000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.074496585000000, 0.063195050000000, 0.875107550000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.574496585000000, 0.063195050000000, 0.875107550000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.074496585000000, 0.563195050000000, 0.875107550000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.574496585000000, 0.563195050000000, 0.875107550000000 ] mass: 40.078000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.321397445000000, 0.168406985000000, 0.906116440000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.821397445000000, 0.168406985000000, 0.906116440000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.321397445000000, 0.668406985000000, 0.906116440000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.821397445000000, 0.668406985000000, 0.906116440000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.321397445000000, 0.081593015000000, 0.406116440000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.821397445000000, 0.081593015000000, 0.406116440000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.321397445000000, 0.581593015000000, 0.406116440000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.821397445000000, 0.581593015000000, 0.406116440000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.178602555000000, 0.418406985000000, 0.593883560000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.678602555000000, 0.418406985000000, 0.593883560000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.178602555000000, 0.918406985000000, 0.593883560000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.678602555000000, 0.918406985000000, 0.593883560000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.178602555000000, 0.331593015000000, 0.093883560000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.678602555000000, 0.331593015000000, 0.093883560000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.178602555000000, 0.831593015000000, 0.093883560000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.678602555000000, 0.831593015000000, 0.093883560000000 ] mass: 78.960000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.298339090000000, 0.210037030000000, 0.685730660000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.798339090000000, 0.210037030000000, 0.685730660000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.298339090000000, 0.710037030000000, 0.685730660000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.798339090000000, 0.710037030000000, 0.685730660000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.201660910000000, 0.460037030000000, 0.814269340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.701660910000000, 0.460037030000000, 0.814269340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.201660910000000, 0.960037030000000, 0.814269340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.701660910000000, 0.960037030000000, 0.814269340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.040648325000000, 0.343671470000000, 0.477769510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.540648325000000, 0.343671470000000, 0.477769510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.040648325000000, 0.843671470000000, 0.477769510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.540648325000000, 0.843671470000000, 0.477769510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.298339090000000, 0.039962970000000, 0.185730660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.798339090000000, 0.039962970000000, 0.185730660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.298339090000000, 0.539962970000000, 0.185730660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.798339090000000, 0.539962970000000, 0.185730660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.106754285000000, 0.015044485000000, 0.424411060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.606754285000000, 0.015044485000000, 0.424411060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.106754285000000, 0.515044485000000, 0.424411060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.606754285000000, 0.515044485000000, 0.424411060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.201660910000000, 0.289962970000000, 0.314269340000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.701660910000000, 0.289962970000000, 0.314269340000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.201660910000000, 0.789962970000000, 0.314269340000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.701660910000000, 0.789962970000000, 0.314269340000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.393245715000000, 0.484955515000000, 0.575588940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.893245715000000, 0.484955515000000, 0.575588940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.393245715000000, 0.984955515000000, 0.575588940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.893245715000000, 0.984955515000000, 0.575588940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.040648325000000, 0.406328530000000, 0.977769510000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.540648325000000, 0.406328530000000, 0.977769510000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.040648325000000, 0.906328530000000, 0.977769510000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.540648325000000, 0.906328530000000, 0.977769510000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.106754285000000, 0.234955515000000, 0.924411060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.606754285000000, 0.234955515000000, 0.924411060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.106754285000000, 0.734955515000000, 0.924411060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.606754285000000, 0.734955515000000, 0.924411060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.459351675000000, 0.156328530000000, 0.522230490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.959351675000000, 0.156328530000000, 0.522230490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.459351675000000, 0.656328530000000, 0.522230490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.959351675000000, 0.656328530000000, 0.522230490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.459351675000000, 0.093671470000000, 0.022230490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.959351675000000, 0.093671470000000, 0.022230490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.459351675000000, 0.593671470000000, 0.022230490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.959351675000000, 0.593671470000000, 0.022230490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.393245715000000, 0.265044485000000, 0.075588940000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.893245715000000, 0.265044485000000, 0.075588940000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.393245715000000, 0.765044485000000, 0.075588940000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.893245715000000, 0.765044485000000, 0.075588940000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ca) - [ 2.458708850000000, -0.206948030000000, 0.051200200000000 ] - [ -0.141292200000000, 2.728584790000000, 0.075851600000000 ] - [ 0.067681410000000, 0.288516410000000, 2.644118650000000 ]- # 2 (Ca) - [ 2.458708850000000, 0.206948030000000, 0.051200200000000 ] - [ 0.141292200000000, 2.728584790000000, -0.075851600000000 ] - [ 0.067681410000000, -0.288516410000000, 2.644118650000000 ]- # 3 (Ca) - [ 2.458708850000000, 0.206948030000000, 0.051200200000000 ] - [ 0.141292200000000, 2.728584790000000, -0.075851600000000 ] - [ 0.067681410000000, -0.288516410000000, 2.644118650000000 ]- # 4 (Ca) - [ 2.458708850000000, -0.206948030000000, 0.051200200000000 ] - [ -0.141292200000000, 2.728584790000000, 0.075851600000000 ] - [ 0.067681410000000, 0.288516410000000, 2.644118650000000 ]- # 5 (Se) - [ 2.152072520000000, -0.391413150000000, -0.364827470000000 ] - [ -0.403966170000000, 2.796833880000000, -0.205069870000000 ] - [ -0.328619080000000, -0.236141650000000, 3.320435540000000 ]- # 6 (Se) - [ 2.152072520000000, 0.391413150000000, -0.364827470000000 ] - [ 0.403966170000000, 2.796833880000000, 0.205069870000000 ] - [ -0.328619080000000, 0.236141650000000, 3.320435540000000 ]- # 7 (Se) - [ 2.152072520000000, 0.391413150000000, -0.364827470000000 ] - [ 0.403966170000000, 2.796833880000000, 0.205069870000000 ] - [ -0.328619080000000, 0.236141650000000, 3.320435540000000 ]- # 8 (Se) - [ 2.152072520000000, -0.391413150000000, -0.364827470000000 ] - [ -0.403966170000000, 2.796833880000000, -0.205069870000000 ] - [ -0.328619080000000, -0.236141650000000, 3.320435540000000 ]- # 9 (O) - [ -1.501222550000000, -0.237819350000000, 0.386811730000000 ] - [ -0.317447710000000, -1.373409500000000, 0.317675040000000 ] - [ 0.868379250000000, 0.680482920000000, -2.613869850000000 ]- # 10 (O) - [ -1.501222550000000, 0.237819350000000, 0.386811730000000 ] - [ 0.317447710000000, -1.373409500000000, -0.317675040000000 ] - [ 0.868379250000000, -0.680482920000000, -2.613869850000000 ]- # 11 (O) - [ -1.899330410000000, -0.437660860000000, -0.217387040000000 ] - [ -0.822344360000000, -1.947079630000000, -0.585851510000000 ] - [ -0.342144260000000, -0.334426510000000, -1.532910350000000 ]- # 12 (O) - [ -1.501222550000000, 0.237819350000000, 0.386811730000000 ] - [ 0.317447710000000, -1.373409500000000, -0.317675040000000 ] - [ 0.868379250000000, -0.680482920000000, -2.613869850000000 ]- # 13 (O) - [ -1.210228400000000, -0.355490820000000, 0.144202590000000 ] - [ 0.062979990000000, -2.204929540000000, 0.709813760000000 ] - [ -0.265297330000000, 0.727665050000000, -1.817774000000000 ]- # 14 (O) - [ -1.501222550000000, -0.237819350000000, 0.386811730000000 ] - [ -0.317447710000000, -1.373409500000000, 0.317675040000000 ] - [ 0.868379250000000, 0.680482920000000, -2.613869850000000 ]- # 15 (O) - [ -1.210228400000000, -0.355490820000000, 0.144202590000000 ] - [ 0.062979990000000, -2.204929540000000, 0.709813760000000 ] - [ -0.265297330000000, 0.727665050000000, -1.817774000000000 ]- # 16 (O) - [ -1.899330410000000, 0.437660860000000, -0.217387040000000 ] - 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