# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ee926a7-d948-4a5b-a723-ec25c566a946/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 Mg10Ge3(H2O9)2 / Pnnm (58) / materials id 560872](https://mdr.nims.go.jp/datasets/a5b75ba6-6cf9-449d-adc3-8de20a30cad0) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.180490270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.185555219999999, 0.000000000000000 ] # b - 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symbol: O # 70 coordinates: [ 0.674562540000000, 0.083977970000000, 0.334215630000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.193031923212163, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.070494244637680, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112451811713894 ] # c*unit_cell: lattice: - [ 5.180490270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.185555219999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.892697990000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.174912290000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.337536130000000, 0.174129380000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.837536130000000, 0.325870620000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.341579670000000, 0.322201720000000, 0.676310930000000 ] mass: 24.305000 reduced_to: 4 - 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symbol: O # 59 coordinates: [ 0.815054670000000, 0.913807070000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.349048540000000, 0.576405290000000, 0.349478540000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.174562540000000, 0.416022030000000, 0.165784370000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.182645370000000, 0.418273370000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.018906730000000, 0.245978440000000, 0.342362060000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.150951460000000, 0.076405290000000, 0.849478540000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.174562540000000, 0.416022030000000, 0.834215630000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.849048540000000, 0.923594710000000, 0.150521460000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.981093270000000, 0.754021560000000, 0.657637940000000 ] mass: 15.999400 reduced_to: 67 - 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symbol: Mg # 5 coordinates: [ 0.418768065000000, 0.325870620000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.918768065000000, 0.325870620000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.170789835000000, 0.322201720000000, 0.676310930000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.670789835000000, 0.322201720000000, 0.676310930000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.325087710000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.325087710000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.081231935000000, 0.674129380000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.581231935000000, 0.674129380000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660494710000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.660494710000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.329210165000000, 0.677798280000000, 0.323689070000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.829210165000000, 0.677798280000000, 0.323689070000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 17 coordinates: [ 0.079210165000000, 0.822201720000000, 0.176310930000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.579210165000000, 0.822201720000000, 0.176310930000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.825087710000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.825087710000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.339505290000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.339505290000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.079210165000000, 0.822201720000000, 0.823689070000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 24 coordinates: [ 0.579210165000000, 0.822201720000000, 0.823689070000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.674912290000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.674912290000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.420789835000000, 0.177798280000000, 0.823689070000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 28 coordinates: [ 0.920789835000000, 0.177798280000000, 0.823689070000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 29 coordinates: [ 0.331231935000000, 0.825870620000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 30 coordinates: [ 0.831231935000000, 0.825870620000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.160494710000000 ] mass: 24.305000 reduced_to: 31 - 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