# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16eeaaa5-fea6-4d8b-98fe-0efb37bb87bf/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 MgSO4 / Pnma (62) / materials id 4967](https://mdr.nims.go.jp/datasets/d495f1d2-c7d8-4e7c-83c5-2577340682c5) ## 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: - [ 8.616116829999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.679506440000000, 0.000000000000000 ] # b - 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symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.321361420000000, 0.750000000000000, 0.476981510000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.178638580000000, 0.250000000000000, 0.976981510000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.678638580000000, 0.250000000000000, 0.523018490000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.821361420000000, 0.750000000000000, 0.023018490000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 8.616116829999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.359012880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.514411140000000 ] # c points: - symbol: O # 1 coordinates: [ 0.876031750000000, 0.375000000000000, 0.362634270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.876031750000000, 0.875000000000000, 0.362634270000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 48 coordinates: [ 0.874989300000000, 0.783510515000000, 0.581075450000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.625010700000000, 0.033510515000000, 0.331075450000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.625010700000000, 0.533510515000000, 0.331075450000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.625010700000000, 0.033510515000000, 0.831075450000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.625010700000000, 0.533510515000000, 0.831075450000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.874989300000000, 0.466489485000000, 0.081075450000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.874989300000000, 0.966489485000000, 0.081075450000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.874989300000000, 0.466489485000000, 0.581075450000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.874989300000000, 0.966489485000000, 0.581075450000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.374989300000000, 0.283510515000000, 0.168924550000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.374989300000000, 0.783510515000000, 0.168924550000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.374989300000000, 0.283510515000000, 0.668924550000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.374989300000000, 0.783510515000000, 0.668924550000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.125010700000000, 0.216489485000000, 0.418924550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.125010700000000, 0.716489485000000, 0.418924550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.125010700000000, 0.216489485000000, 0.918924550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.125010700000000, 0.716489485000000, 0.918924550000000 ] mass: 15.999400 reduced_to: 61 - symbol: Mg # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 66 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 68 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 69 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 70 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 71 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 74 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 75 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 76 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 77 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 78 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 79 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.321361420000000, 0.375000000000000, 0.238490755000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.321361420000000, 0.875000000000000, 0.238490755000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.321361420000000, 0.375000000000000, 0.738490755000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.321361420000000, 0.875000000000000, 0.738490755000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.178638580000000, 0.125000000000000, 0.488490755000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.178638580000000, 0.625000000000000, 0.488490755000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.178638580000000, 0.125000000000000, 0.988490755000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.178638580000000, 0.625000000000000, 0.988490755000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.678638580000000, 0.125000000000000, 0.261509245000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.678638580000000, 0.625000000000000, 0.261509245000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.678638580000000, 0.125000000000000, 0.761509245000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.678638580000000, 0.625000000000000, 0.761509245000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.821361420000000, 0.375000000000000, 0.011509245000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.821361420000000, 0.875000000000000, 0.011509245000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.821361420000000, 0.375000000000000, 0.511509245000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.821361420000000, 0.875000000000000, 0.511509245000000 ] mass: 32.065000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.169747320000000, 0.000000000000000, 0.620236200000000 ] - [ 0.000000000000000, -1.157500120000000, 0.000000000000000 ] - [ 0.530822680000000, 0.000000000000000, -2.159145930000000 ]- # 2 (O) - [ -1.169747320000000, 0.000000000000000, -0.620236200000000 ] - [ 0.000000000000000, -1.157500120000000, 0.000000000000000 ] - [ -0.530822680000000, 0.000000000000000, -2.159145930000000 ]- # 3 (O) - [ -1.169747320000000, 0.000000000000000, 0.620236200000000 ] - [ 0.000000000000000, -1.157500120000000, 0.000000000000000 ] - [ 0.530822680000000, 0.000000000000000, -2.159145930000000 ]- # 4 (O) - [ -1.169747320000000, 0.000000000000000, -0.620236200000000 ] - [ 0.000000000000000, -1.157500120000000, 0.000000000000000 ] - [ -0.530822680000000, 0.000000000000000, -2.159145930000000 ]- # 5 (O) - [ -2.495464780000000, 0.000000000000000, 0.062218000000000 ] - [ 0.000000000000000, -1.237217840000000, 0.000000000000000 ] - [ -0.048359600000000, 0.000000000000000, -0.926304780000000 ]- # 6 (O) - [ -2.495464780000000, 0.000000000000000, -0.062218000000000 ] - [ 0.000000000000000, -1.237217840000000, 0.000000000000000 ] - [ 0.048359600000000, 0.000000000000000, -0.926304780000000 ]- # 7 (O) - [ -2.495464780000000, 0.000000000000000, 0.062218000000000 ] - [ 0.000000000000000, -1.237217840000000, 0.000000000000000 ] - [ -0.048359600000000, 0.000000000000000, -0.926304780000000 ]- # 8 (O) - [ -2.495464780000000, 0.000000000000000, -0.062218000000000 ] - [ 0.000000000000000, -1.237217840000000, 0.000000000000000 ] - [ 0.048359600000000, 0.000000000000000, -0.926304780000000 ]- # 9 (O) - 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