# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab1e2451-69c2-472e-911e-ad51490154c7/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 ZnSO4 / Pnma (62) / materials id 5126](https://mdr.nims.go.jp/datasets/8da3dc5d-3e2c-4d46-a9dd-3f10eb7ba95e) ## 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: - [ 8.612204830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.673386170000000, 0.000000000000000 ] # b - 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symbol: S # 20 coordinates: [ 0.178057860000000, 0.750000000000000, 0.528259490000000 ] mass: 32.065000 - symbol: Zn # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.116114284290658, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.149848963408632, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.209760320558071 ] # c*unit_cell: lattice: - [ 8.612204830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.673386170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.767345880000000 ] # c points: - symbol: O # 1 coordinates: [ 0.375280270000000, 0.434768210000000, 0.165571650000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 48 coordinates: [ 0.625657630000000, 0.875000000000000, 0.634802845000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.353424730000000, 0.375000000000000, 0.273242010000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.353424730000000, 0.875000000000000, 0.273242010000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.353424730000000, 0.375000000000000, 0.773242010000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.353424730000000, 0.875000000000000, 0.773242010000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.146575270000000, 0.125000000000000, 0.023242010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.146575270000000, 0.625000000000000, 0.023242010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.146575270000000, 0.125000000000000, 0.523242010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.146575270000000, 0.625000000000000, 0.523242010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.646575270000000, 0.125000000000000, 0.226757990000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.646575270000000, 0.625000000000000, 0.226757990000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.646575270000000, 0.125000000000000, 0.726757990000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.646575270000000, 0.625000000000000, 0.726757990000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.853424730000000, 0.375000000000000, 0.476757990000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.853424730000000, 0.875000000000000, 0.476757990000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.853424730000000, 0.375000000000000, 0.976757990000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.853424730000000, 0.875000000000000, 0.976757990000000 ] mass: 15.999400 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.678057860000000, 0.375000000000000, 0.485870255000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.678057860000000, 0.875000000000000, 0.485870255000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.678057860000000, 0.375000000000000, 0.985870255000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.678057860000000, 0.875000000000000, 0.985870255000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.821942140000000, 0.125000000000000, 0.235870255000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.821942140000000, 0.625000000000000, 0.235870255000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.821942140000000, 0.125000000000000, 0.735870255000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.821942140000000, 0.625000000000000, 0.735870255000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.321942140000000, 0.125000000000000, 0.014129745000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.321942140000000, 0.625000000000000, 0.014129745000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.321942140000000, 0.125000000000000, 0.514129745000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.321942140000000, 0.625000000000000, 0.514129745000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.178057860000000, 0.375000000000000, 0.264129745000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.178057860000000, 0.875000000000000, 0.264129745000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.178057860000000, 0.375000000000000, 0.764129745000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.178057860000000, 0.875000000000000, 0.764129745000000 ] mass: 32.065000 reduced_to: 77 - symbol: Zn # 81 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 95 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 96 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.210482860000000, -0.426899170000000, -0.374329610000000 ] - [ -0.405955230000000, -1.706474260000000, -0.610681300000000 ] - [ -0.445214150000000, -0.677424890000000, -1.549756810000000 ]- # 2 (O) - [ -1.210482860000000, -0.426899170000000, 0.374329610000000 ] - [ -0.405955230000000, -1.706474260000000, 0.610681300000000 ] - [ 0.445214150000000, 0.677424890000000, -1.549756810000000 ]- # 3 (O) - [ -1.210482860000000, 0.426899170000000, -0.374329610000000 ] - [ 0.405955230000000, -1.706474260000000, 0.610681300000000 ] - [ -0.445214150000000, 0.677424890000000, -1.549756810000000 ]- # 4 (O) - [ -1.210482860000000, 0.426899170000000, 0.374329610000000 ] - [ 0.405955230000000, -1.706474260000000, -0.610681300000000 ] - [ 0.445214150000000, -0.677424890000000, -1.549756810000000 ]- # 5 (O) - [ -1.210482860000000, -0.426899170000000, -0.374329610000000 ] - [ -0.405955230000000, -1.706474260000000, -0.610681300000000 ] - [ -0.445214150000000, -0.677424890000000, -1.549756810000000 ]- # 6 (O) - [ -1.210482860000000, -0.426899170000000, 0.374329610000000 ] - [ -0.405955230000000, -1.706474260000000, 0.610681300000000 ] - [ 0.445214150000000, 0.677424890000000, -1.549756810000000 ]- # 7 (O) - [ -1.210482860000000, 0.426899170000000, -0.374329610000000 ] - [ 0.405955230000000, -1.706474260000000, 0.610681300000000 ] - [ -0.445214150000000, 0.677424890000000, -1.549756810000000 ]- # 8 (O) - [ -1.210482860000000, 0.426899170000000, 0.374329610000000 ] - [ 0.405955230000000, -1.706474260000000, -0.610681300000000 ] - 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