# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7739df6-d366-41af-80e1-fbcb38738b17/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 LaMg2H7 / P4_12_12 (92) / materials id 703316](https://mdr.nims.go.jp/datasets/1d1e1185-3065-49f9-addb-1163a9de596f) ## 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: "P4_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.283493800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.283493800000000, 0.000000000000000 ] # b - 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symbol: Mg # 10 coordinates: [ 0.737084810000000, 0.022679080000000, 0.598950620000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.477320920000000, 0.237084810000000, 0.848950620000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.522679080000000, 0.762915190000000, 0.348950620000000 ] mass: 24.305000 - symbol: H # 13 coordinates: [ 0.033830140000000, 0.957688770000000, 0.619752840000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.966169860000000, 0.042311230000000, 0.119752840000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.457688770000000, 0.466169860000000, 0.369752840000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.542311230000000, 0.533830140000000, 0.869752840000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.042311230000000, 0.966169860000000, 0.880247160000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.957688770000000, 0.033830140000000, 0.380247160000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.466169860000000, 0.457688770000000, 0.630247160000000 ] mass: 1.007940 - 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symbol: H # 40 coordinates: [ 0.262218010000000, 0.262218010000000, 0.000000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.159147129261113, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.159147129261113, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106050190855294 ] # c*unit_cell: lattice: - [ 6.283493800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.283493800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.429497410000000 ] # c points: - symbol: La # 1 coordinates: [ 0.272952440000000, 0.727047560000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.727047560000000, 0.272952440000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.227047560000000, 0.227047560000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.772952440000000, 0.772952440000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 4 - 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