# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/068ad238-a5f1-449c-bf20-24f35ef90592/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 CdSeO4 / Cmcm (63) / materials id 761036](https://mdr.nims.go.jp/datasets/bc14b5c7-0278-4978-ae52-18e978bb8a19) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.819108565000000, -4.244447220000000, 0.000000000000000 ] # a - [ 2.819108565000000, 4.244447220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.230388090000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Se # 3 coordinates: [ 0.640216820000000, 0.359783180000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.359783180000000, 0.640216820000000, 0.750000000000000 ] mass: 78.960000 - symbol: O # 5 coordinates: [ 0.280724960000000, 0.234434540000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.234434540000000, 0.280724960000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.740033830000000, 0.259966170000000, 0.054367620000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.740033830000000, 0.259966170000000, 0.445632380000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.259966170000000, 0.740033830000000, 0.554367620000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.259966170000000, 0.740033830000000, 0.945632380000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.765565460000000, 0.719275040000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.719275040000000, 0.765565460000000, 0.750000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.177361030436229, -0.117800970087219, 0.000000000000000 ] # a* - [ 0.177361030436229, 0.117800970087219, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138305162537963 ] # c*unit_cell: lattice: - [ 5.638217130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.488894439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.230388090000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.359783180000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.000000000000000, 0.640216820000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.500000000000000, 0.859783180000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.140216820000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.757579750000000, 0.476854790000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.757579750000000, 0.523145210000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.259966170000000, 0.054367620000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.259966170000000, 0.445632380000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.740033830000000, 0.554367620000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.740033830000000, 0.945632380000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.242420250000000, 0.476854790000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.242420250000000, 0.523145210000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.257579750000000, 0.976854790000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.257579750000000, 0.023145210000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.759966170000000, 0.054367620000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.759966170000000, 0.445632380000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.240033830000000, 0.554367620000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.240033830000000, 0.945632380000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.742420250000000, 0.976854790000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.742420250000000, 0.023145210000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 11.276434260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.488894439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.460776180000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.359783180000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.500000000000000, 0.359783180000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.359783180000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.500000000000000, 0.359783180000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.000000000000000, 0.640216820000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.500000000000000, 0.640216820000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.000000000000000, 0.640216820000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.500000000000000, 0.640216820000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.250000000000000, 0.859783180000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.750000000000000, 0.859783180000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 27 coordinates: [ 0.250000000000000, 0.859783180000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 28 coordinates: [ 0.750000000000000, 0.859783180000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 29 coordinates: [ 0.250000000000000, 0.140216820000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 21 - 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symbol: O # 39 coordinates: [ 0.378789875000000, 0.523145210000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.878789875000000, 0.523145210000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.259966170000000, 0.027183810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.259966170000000, 0.027183810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.259966170000000, 0.527183810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.259966170000000, 0.527183810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.259966170000000, 0.222816190000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.259966170000000, 0.222816190000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.259966170000000, 0.722816190000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.259966170000000, 0.722816190000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.740033830000000, 0.277183810000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.740033830000000, 0.277183810000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.740033830000000, 0.777183810000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.740033830000000, 0.777183810000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.740033830000000, 0.472816190000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.740033830000000, 0.472816190000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.740033830000000, 0.972816190000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.740033830000000, 0.972816190000000 ] mass: 15.999400 reduced_to: 53 - 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symbol: O # 75 coordinates: [ 0.250000000000000, 0.759966170000000, 0.527183810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.759966170000000, 0.527183810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.759966170000000, 0.222816190000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.759966170000000, 0.222816190000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.759966170000000, 0.722816190000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.759966170000000, 0.722816190000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.240033830000000, 0.277183810000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.240033830000000, 0.277183810000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.240033830000000, 0.777183810000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.240033830000000, 0.777183810000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.250000000000000, 0.240033830000000, 0.472816190000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.750000000000000, 0.240033830000000, 0.472816190000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.250000000000000, 0.240033830000000, 0.972816190000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.750000000000000, 0.240033830000000, 0.972816190000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.371210125000000, 0.976854790000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.871210125000000, 0.976854790000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.371210125000000, 0.976854790000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.871210125000000, 0.976854790000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.371210125000000, 0.023145210000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.871210125000000, 0.023145210000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.371210125000000, 0.023145210000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.871210125000000, 0.023145210000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 61born_effective_charge:- # 1 (Cd) - [ 2.680331600000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.628946790000000, -0.493455290000000 ] - [ 0.000000000000000, 0.440665350000000, 2.593579510000000 ]- # 2 (Cd) - [ 2.680331600000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.628946790000000, 0.493455290000000 ] - [ -0.000000000000000, -0.440665350000000, 2.593579510000000 ]- # 3 (Se) - [ 3.925755440000001, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.405665240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.136331210000000 ]- # 4 (Se) - [ 3.925755440000001, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.405665240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.136331210000000 ]- # 5 (O) - [ -2.391225940000000, 0.816258440000000, 0.000000000000000 ] - [ 0.781399920000000, -1.276644510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.327751010000000 ]- # 6 (O) - [ -2.391225940000000, -0.816258440000000, 0.000000000000000 ] - [ -0.781399920000000, -1.276644510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.327751010000000 ]- # 7 (O) - [ -0.911817580000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.740661510000000, -0.667534890000000 ] - [ -0.000000000000000, -0.593693620000000, -1.537204350000000 ]- # 8 (O) - [ -0.911817580000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.740661510000000, 0.667534890000000 ] - [ 0.000000000000000, 0.593693620000000, -1.537204350000000 ]- # 9 (O) - [ -0.911817580000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.740661510000000, 0.667534890000000 ] - [ 0.000000000000000, 0.593693620000000, -1.537204350000000 ]- # 10 (O) - [ -0.911817580000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.740661510000000, -0.667534890000000 ] - [ -0.000000000000000, -0.593693620000000, -1.537204350000000 ]- # 11 (O) - [ -2.391225940000000, -0.816258440000000, 0.000000000000000 ] - [ -0.781399920000000, -1.276644510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.327751010000000 ]- # 12 (O) - [ -2.391225940000000, 0.816258440000000, 0.000000000000000 ] - [ 0.781399920000000, -1.276644510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.327751010000000 ]dielectric_constant: - [ 3.659192710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.487584620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.414557800000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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