# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d363bd7a-5487-4359-96c4-9bcf5e32b137/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 Mg2H4Ru / Cmcm (63) / materials id 643023](https://mdr.nims.go.jp/datasets/3b59a04d-eb6b-48de-947b-9638d3261507) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.450346710000000, -4.201663615000000, 0.000000000000000 ] # a - [ 3.450346710000000, 4.201663615000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.751742950000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.353502740000000, 0.071976120000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.071976120000000, 0.353502740000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.646497260000000, 0.928023880000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.928023880000000, 0.646497260000000, 0.250000000000000 ] mass: 24.305000 - symbol: H # 5 coordinates: [ 0.132577570000000, 0.355080810000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.355080810000000, 0.132577570000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.867422430000000, 0.644919190000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.644919190000000, 0.867422430000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.723020810000000, 0.276979190000000, 0.013736520000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.276979190000000, 0.723020810000000, 0.986263480000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.723020810000000, 0.276979190000000, 0.486263480000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.276979190000000, 0.723020810000000, 0.513736520000000 ] mass: 1.007940 - symbol: Ru # 13 coordinates: [ 0.869434260000000, 0.130565740000000, 0.250000000000000 ] mass: 101.070000 - symbol: Ru # 14 coordinates: [ 0.130565740000000, 0.869434260000000, 0.750000000000000 ] mass: 101.070000 reciprocal_lattice: # without 2pi - [ 0.144912973108143, -0.119000483097931, 0.000000000000000 ] # a* - [ 0.144912973108143, 0.119000483097931, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.210449094263401 ] # c*unit_cell: lattice: - [ 6.900693420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.403327230000000, 0.000000000000000 ] # b - 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symbol: Ru # 27 coordinates: [ 0.500000000000000, 0.630565740000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 25 - symbol: Ru # 28 coordinates: [ 0.500000000000000, 0.369434260000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 26supercell: lattice: - [ 13.801386839999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.403327230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.503485899999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.356369715000000, 0.359236690000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.856369715000000, 0.359236690000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.356369715000000, 0.359236690000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.856369715000000, 0.359236690000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.356369715000000, 0.640763310000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.856369715000000, 0.640763310000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.356369715000000, 0.640763310000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.856369715000000, 0.640763310000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.143630285000000, 0.640763310000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.643630285000000, 0.640763310000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.143630285000000, 0.640763310000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.643630285000000, 0.640763310000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.143630285000000, 0.359236690000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.643630285000000, 0.359236690000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 13 - 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