# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ca812ddf-4af1-4535-bcaa-60bc4e828951/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 Ca2SiH2O5 / Pbca (61) / materials id 541431](https://mdr.nims.go.jp/datasets/d08c1ccc-b855-4f3e-b5d2-ebfc9d775b7a) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.051322519999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.654588710000001, 0.000000000000000 ] # b - 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symbol: H # 80 coordinates: [ 0.601635010000000, 0.177365880000000, 0.563088980000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.110481092435981, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.093856274251247, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106433643288928 ] # c*unit_cell: lattice: - [ 9.051322519999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.654588710000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.395525409999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.830888750000000, 0.070095600000000, 0.019747560000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.330888750000000, 0.429904400000000, 0.980252440000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.669111250000000, 0.929904400000000, 0.519747560000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.169111250000000, 0.570095600000000, 0.480252440000000 ] mass: 40.078000 reduced_to: 4 - 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symbol: O # 59 coordinates: [ 0.951790350000000, 0.605005420000000, 0.603661970000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.451790350000000, 0.894994580000000, 0.396338030000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.451790350000000, 0.605005420000000, 0.896338030000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.951790350000000, 0.894994580000000, 0.103661970000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.048209650000000, 0.394994580000000, 0.396338030000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.548209650000000, 0.105005420000000, 0.603661970000000 ] mass: 15.999400 reduced_to: 64 - symbol: H # 65 coordinates: [ 0.550489480000000, 0.125471510000000, 0.260214140000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.050489480000000, 0.374528490000000, 0.739785860000000 ] mass: 1.007940 reduced_to: 66 - symbol: H # 67 coordinates: [ 0.949510520000000, 0.874528490000000, 0.760214140000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 68 coordinates: [ 0.449510520000000, 0.625471510000000, 0.239785860000000 ] mass: 1.007940 reduced_to: 68 - symbol: H # 69 coordinates: [ 0.449510520000000, 0.874528490000000, 0.739785860000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.949510520000000, 0.625471510000000, 0.260214140000000 ] mass: 1.007940 reduced_to: 70 - symbol: H # 71 coordinates: [ 0.050489480000000, 0.125471510000000, 0.239785860000000 ] mass: 1.007940 reduced_to: 71 - symbol: H # 72 coordinates: [ 0.550489480000000, 0.374528490000000, 0.760214140000000 ] mass: 1.007940 reduced_to: 72 - symbol: H # 73 coordinates: [ 0.601635010000000, 0.322634120000000, 0.063088980000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.101635010000000, 0.177365880000000, 0.936911020000000 ] mass: 1.007940 reduced_to: 74 - symbol: H # 75 coordinates: [ 0.898364990000000, 0.677365880000000, 0.563088980000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 76 coordinates: [ 0.398364990000000, 0.822634120000000, 0.436911020000000 ] mass: 1.007940 reduced_to: 76 - symbol: H # 77 coordinates: [ 0.398364990000000, 0.677365880000000, 0.936911020000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.898364990000000, 0.822634120000000, 0.063088980000000 ] mass: 1.007940 reduced_to: 78 - symbol: H # 79 coordinates: [ 0.101635010000000, 0.322634120000000, 0.436911020000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 80 coordinates: [ 0.601635010000000, 0.177365880000000, 0.563088980000000 ] mass: 1.007940 reduced_to: 80supercell: lattice: - [ 9.051322519999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.654588710000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.395525409999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.830888750000000, 0.070095600000000, 0.019747560000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.330888750000000, 0.429904400000000, 0.980252440000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.669111250000000, 0.929904400000000, 0.519747560000000 ] mass: 40.078000 reduced_to: 3 - 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