# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/490c1da1-8b73-46fa-8620-883fc426ce9f/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 CaAlH5 / P2_1/c (14) / materials id 966582](https://mdr.nims.go.jp/datasets/ae5a0f6b-cc13-4f9f-bc64-2667fbb4e4dd) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.183829859999999, 0.000000000000000, -0.023146610000000 ] # a - [ 0.000000000000000, 6.760644580000000, 0.000000000000000 ] # b - 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symbol: Al # 10 coordinates: [ 0.779942760000000, 0.222411160000000, 0.654414550000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.779942760000000, 0.277588840000000, 0.154414550000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.220057240000000, 0.777588840000000, 0.345585450000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.808196090000000, 0.810121570000000, 0.810349520000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.191803910000000, 0.310121570000000, 0.689650480000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.191803910000000, 0.189878430000000, 0.189650480000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.808196090000000, 0.689878430000000, 0.310349520000000 ] mass: 26.981539 - symbol: H # 17 coordinates: [ 0.003048310000000, 0.802316780000000, 0.987209640000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.996951690000000, 0.302316780000000, 0.512790360000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.996951690000000, 0.197683220000000, 0.012790360000000 ] mass: 1.007940 - 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symbol: Al # 9 coordinates: [ 0.220057240000000, 0.722411160000000, 0.845585450000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.779942760000000, 0.222411160000000, 0.654414550000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.779942760000000, 0.277588840000000, 0.154414550000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.220057240000000, 0.777588840000000, 0.345585450000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.808196090000000, 0.810121570000000, 0.810349520000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.191803910000000, 0.310121570000000, 0.689650480000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.191803910000000, 0.189878430000000, 0.189650480000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.808196090000000, 0.689878430000000, 0.310349520000000 ] mass: 26.981539 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.003048310000000, 0.802316780000000, 0.987209640000000 ] mass: 1.007940 reduced_to: 17 - 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symbol: Ca # 5 coordinates: [ 0.213176710000000, 0.135515570000000, 0.455496410000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.213176710000000, 0.635515570000000, 0.455496410000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.786823290000000, 0.385515570000000, 0.044503590000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.786823290000000, 0.885515570000000, 0.044503590000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.345574530000000, 0.386372815000000, 0.653032260000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.345574530000000, 0.886372815000000, 0.653032260000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.654425470000000, 0.136372815000000, 0.846967740000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.654425470000000, 0.636372815000000, 0.846967740000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 13 coordinates: [ 0.654425470000000, 0.113627185000000, 0.346967740000000 ] mass: 40.078000 reduced_to: 13 - 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