# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a59b84ae-bef8-4fe9-b511-8aaa6e263593/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 Cs3MgH5 / P4/ncc (130) / materials id 23947](https://mdr.nims.go.jp/datasets/24f9ee5d-7ff6-4b1d-82fc-142133d28a51) ## 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/ncc" number: 130 Hall_symbol: "P 4ab 2n -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.147421030000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.147421030000000, 0.000000000000000 ] # b - 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symbol: H # 10 coordinates: [ 0.128251250000000, 0.128796990000000, 0.910717730000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.871748750000000, 0.871203010000000, 0.910717730000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.371203010000000, 0.628251250000000, 0.910717730000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.128251250000000, 0.871203010000000, 0.410717730000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.871748750000000, 0.128796990000000, 0.410717730000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.871203010000000, 0.128251250000000, 0.089282270000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.371203010000000, 0.371748750000000, 0.410717730000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.128796990000000, 0.871748750000000, 0.089282270000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.628251250000000, 0.628796990000000, 0.089282270000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.371748750000000, 0.371203010000000, 0.089282270000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.628796990000000, 0.628251250000000, 0.410717730000000 ] mass: 1.007940 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Cs # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.499973370000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000026630000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500026630000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.999973370000000 ] mass: 132.905452 - symbol: Cs # 29 coordinates: [ 0.677352900000000, 0.677352900000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 30 coordinates: [ 0.822647100000000, 0.177352900000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 31 coordinates: [ 0.177352900000000, 0.822647100000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 32 coordinates: [ 0.322647100000000, 0.322647100000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 33 coordinates: [ 0.822647100000000, 0.822647100000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 34 coordinates: [ 0.677352900000000, 0.322647100000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 35 coordinates: [ 0.322647100000000, 0.677352900000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 36 coordinates: [ 0.177352900000000, 0.177352900000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.122738225546201, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.122738225546201, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.079422401979439 ] # c*unit_cell: lattice: - 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symbol: Cs # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000026630000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500026630000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.999973370000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 29 coordinates: [ 0.677352900000000, 0.677352900000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.822647100000000, 0.177352900000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.177352900000000, 0.822647100000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.322647100000000, 0.322647100000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 32 - symbol: Cs # 33 coordinates: [ 0.822647100000000, 0.822647100000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.677352900000000, 0.322647100000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - 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symbol: H # 78 coordinates: [ 0.814398495000000, 0.314125625000000, 0.410717730000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.314398495000000, 0.814125625000000, 0.410717730000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.814398495000000, 0.814125625000000, 0.410717730000000 ] mass: 1.007940 reduced_to: 77 - symbol: Mg # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 93 - symbol: Mg # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 93 - symbol: Mg # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 93 - 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