# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/682b1a10-9573-4740-8191-652c1a5c7da3/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 MgSeO4 / Cmcm (63) / materials id 12630](https://mdr.nims.go.jp/datasets/0d73692d-5411-4a63-bcb7-f80000fcb503) ## 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: - 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symbol: O # 57 coordinates: [ 0.000000000000000, 0.755186360000000, 0.480753635000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.755186360000000, 0.480753635000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.755186360000000, 0.980753635000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.755186360000000, 0.980753635000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.244813640000000, 0.230753635000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.244813640000000, 0.230753635000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.244813640000000, 0.730753635000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.244813640000000, 0.730753635000000 ] mass: 15.999400 reduced_to: 29 - symbol: Mg # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 72 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 77 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 78 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Se # 81 coordinates: [ 0.250000000000000, 0.851624200000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.750000000000000, 0.851624200000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.250000000000000, 0.851624200000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.750000000000000, 0.851624200000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.250000000000000, 0.148375800000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.750000000000000, 0.148375800000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.250000000000000, 0.148375800000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.750000000000000, 0.148375800000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.000000000000000, 0.351624200000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 90 coordinates: [ 0.500000000000000, 0.351624200000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 91 coordinates: [ 0.000000000000000, 0.351624200000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 92 coordinates: [ 0.500000000000000, 0.351624200000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 93 coordinates: [ 0.000000000000000, 0.648375800000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 94 coordinates: [ 0.500000000000000, 0.648375800000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 95 coordinates: [ 0.000000000000000, 0.648375800000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 96 coordinates: [ 0.500000000000000, 0.648375800000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -2.101941030000000, 0.642694890000000, 0.000000000000000 ] - [ 0.585312750000000, -1.246739460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.290593000000000 ]- # 2 (O) - [ -2.101941030000000, 0.642694890000000, 0.000000000000000 ] - [ 0.585312750000000, -1.246739460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.290593000000000 ]- # 3 (O) - [ -2.101941030000000, -0.642694890000000, 0.000000000000000 ] - [ -0.585312750000000, -1.246739460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.290593000000000 ]- # 4 (O) - [ -2.101941030000000, -0.642694890000000, 0.000000000000000 ] - [ -0.585312750000000, -1.246739460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.290593000000000 ]- # 5 (O) - [ -0.916465140000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.616534610000000, -0.392206680000000 ] - [ -0.000000000000000, -0.527095960000000, -1.434459590000000 ]- # 6 (O) - [ -0.916465140000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.616534610000000, 0.392206680000000 ] - [ 0.000000000000000, 0.527095960000000, -1.434459590000000 ]- # 7 (O) - [ -0.916465140000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.616534610000000, -0.392206680000000 ] - [ -0.000000000000000, -0.527095960000000, -1.434459590000000 ]- # 8 (O) - [ -0.916465140000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.616534610000000, 0.392206680000000 ] - [ 0.000000000000000, 0.527095960000000, -1.434459590000000 ]- # 9 (Mg) - [ 2.538815090000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.407488490000000, -0.577048450000000 ] - [ 0.000000000000000, 0.464243000000000, 2.172944150000000 ]- # 10 (Mg) - [ 2.538815090000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.407488490000000, 0.577048450000000 ] - [ -0.000000000000000, -0.464243000000000, 2.172944150000000 ]- # 11 (Se) - [ 3.497997240000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.319059650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.277161030000000 ]- # 12 (Se) - [ 3.497997240000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.319059650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.277161030000000 ]dielectric_constant: - [ 3.163357250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.005217970000000, 0.000000000000000 ] - 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