# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0949cc1f-a7e9-4d4a-9475-561a0418d27e/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 NaZn4H18SClO16 / P-3 (147) / materials id 849796](https://mdr.nims.go.jp/datasets/eb87147d-a130-48dd-be65-6c6a67369ea6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.288328000000000, 0.000000010000000, 0.000000000000000 ] # a - [ -4.144164020000000, 7.177902610000000, 0.000000000000000 ] # b - 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symbol: O # 70 coordinates: [ 0.169152580000000, 0.677092520000000, 0.272909360000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.937925350000000, 0.187886200000000, 0.902116770000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.116585160000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.205266490000000, 0.376298970000000, 0.482001130000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.187886200000000, 0.249960840000000, 0.097883230000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.322907480000000, 0.492060030000000, 0.272909360000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.523948700000000, 0.893900910000000, 0.928185220000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.507939970000000, 0.830847420000000, 0.272909360000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.320007780000000, 0.437385640000000, 0.715703990000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.562614360000000, 0.882622130000000, 0.715703990000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.369952220000000, 0.476051300000000, 0.928185220000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.623701030000000, 0.828967540000000, 0.482001130000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.750039160000000, 0.937925350000000, 0.097883230000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.120651595750484, 0.069658231551952, 0.000000000000000 ] # a* - [ -0.000000000168088, 0.139316462431554, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.078547856124162 ] # c*unit_cell: lattice: - [ 8.288328000000000, 0.000000010000000, 0.000000000000000 ] # a - [ -4.144164020000000, 7.177902610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.731092220000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.409202480000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.590797520000000 ] mass: 22.989769 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.412809850000000, 0.287612750000000, 0.006787460000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.857985680000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142014320000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.874802910000000, 0.587190150000000, 0.006787460000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.712387250000000, 0.125197090000000, 0.006787460000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.287612750000000, 0.874802910000000, 0.993212540000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.125197090000000, 0.412809850000000, 0.993212540000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.587190150000000, 0.712387250000000, 0.993212540000000 ] mass: 65.380000 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.552393350000000, 0.545295020000000, 0.290198520000000 ] mass: 1.007940 reduced_to: 11 - 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symbol: S # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.232997690000000 ] mass: 32.065000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679590690000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.320409310000000 ] mass: 35.453000 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.249960840000000, 0.062074650000000, 0.902116770000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.376298970000000, 0.171032460000000, 0.517998870000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.630047780000000, 0.523948700000000, 0.071814780000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.437385640000000, 0.117377870000000, 0.284296010000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.679992220000000, 0.562614360000000, 0.284296010000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.492060030000000, 0.169152580000000, 0.727090640000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.476051300000000, 0.106099090000000, 0.071814780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.677092520000000, 0.507939970000000, 0.727090640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.812113800000000, 0.750039160000000, 0.902116770000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.794733510000000, 0.623701030000000, 0.517998870000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.883414840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.062074650000000, 0.812113800000000, 0.097883230000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.830847420000000, 0.322907480000000, 0.727090640000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.893900910000000, 0.369952220000000, 0.071814780000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.828967540000000, 0.205266490000000, 0.517998870000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.882622130000000, 0.320007780000000, 0.284296010000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.117377870000000, 0.679992220000000, 0.715703990000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.171032460000000, 0.794733510000000, 0.482001130000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.106099090000000, 0.630047780000000, 0.928185220000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.169152580000000, 0.677092520000000, 0.272909360000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.937925350000000, 0.187886200000000, 0.902116770000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.116585160000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.205266490000000, 0.376298970000000, 0.482001130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.187886200000000, 0.249960840000000, 0.097883230000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.322907480000000, 0.492060030000000, 0.272909360000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.523948700000000, 0.893900910000000, 0.928185220000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.507939970000000, 0.830847420000000, 0.272909360000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.320007780000000, 0.437385640000000, 0.715703990000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.562614360000000, 0.882622130000000, 0.715703990000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.369952220000000, 0.476051300000000, 0.928185220000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.623701030000000, 0.828967540000000, 0.482001130000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.750039160000000, 0.937925350000000, 0.097883230000000 ] mass: 15.999400 reduced_to: 82supercell: lattice: - [ 8.288328000000000, 0.000000010000000, 0.000000000000000 ] # a - 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