# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/73b055bb-ba44-4baf-915f-19656125212b/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 CaH2 / Pnma (62) / materials id 23713](https://mdr.nims.go.jp/datasets/90dc38af-e65c-4bf1-8988-9376513af1a6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.759395460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.509292330000000, 0.000000000000000 ] # b - 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symbol: Ca # 10 coordinates: [ 0.260261570000000, 0.750000000000000, 0.889242850000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.239738430000000, 0.250000000000000, 0.389242850000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.760261570000000, 0.750000000000000, 0.610757150000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.173629334353783, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.284957736763982, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.150515980823542 ] # c*unit_cell: lattice: - [ 5.759395460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.509292330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.643812800000000 ] # c points: - symbol: H # 1 coordinates: [ 0.474141430000000, 0.250000000000000, 0.681671520000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.525858570000000, 0.750000000000000, 0.318328480000000 ] mass: 1.007940 reduced_to: 2 - 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symbol: Ca # 12 coordinates: [ 0.760261570000000, 0.750000000000000, 0.610757150000000 ] mass: 40.078000 reduced_to: 12supercell: lattice: - [ 11.518790920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.527876989999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.287625600000000 ] # c points: - symbol: H # 1 coordinates: [ 0.237070715000000, 0.083333333333333, 0.340835760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.737070715000000, 0.083333333333333, 0.340835760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.237070715000000, 0.416666666666667, 0.340835760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.737070715000000, 0.416666666666667, 0.340835760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.237070715000000, 0.750000000000000, 0.340835760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.737070715000000, 0.750000000000000, 0.340835760000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: H # 79 coordinates: [ 0.073151360000000, 0.250000000000000, 0.786000120000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.573151360000000, 0.250000000000000, 0.786000120000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.073151360000000, 0.583333333333333, 0.786000120000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 82 coordinates: [ 0.573151360000000, 0.583333333333333, 0.786000120000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 83 coordinates: [ 0.073151360000000, 0.916666666666667, 0.786000120000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 84 coordinates: [ 0.573151360000000, 0.916666666666667, 0.786000120000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 85 coordinates: [ 0.426848640000000, 0.083333333333333, 0.213999880000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.926848640000000, 0.083333333333333, 0.213999880000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.426848640000000, 0.416666666666667, 0.213999880000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.926848640000000, 0.416666666666667, 0.213999880000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 89 coordinates: [ 0.426848640000000, 0.750000000000000, 0.213999880000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 90 coordinates: [ 0.926848640000000, 0.750000000000000, 0.213999880000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 91 coordinates: [ 0.426848640000000, 0.083333333333333, 0.713999880000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 92 coordinates: [ 0.926848640000000, 0.083333333333333, 0.713999880000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 93 coordinates: [ 0.426848640000000, 0.416666666666667, 0.713999880000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 94 coordinates: [ 0.926848640000000, 0.416666666666667, 0.713999880000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 95 coordinates: [ 0.426848640000000, 0.750000000000000, 0.713999880000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 96 coordinates: [ 0.926848640000000, 0.750000000000000, 0.713999880000000 ] mass: 1.007940 reduced_to: 85 - symbol: Ca # 97 coordinates: [ 0.369869215000000, 0.083333333333333, 0.055378575000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 98 coordinates: [ 0.869869215000000, 0.083333333333333, 0.055378575000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 99 coordinates: [ 0.369869215000000, 0.416666666666667, 0.055378575000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 100 coordinates: [ 0.869869215000000, 0.416666666666667, 0.055378575000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 101 coordinates: [ 0.369869215000000, 0.750000000000000, 0.055378575000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 102 coordinates: [ 0.869869215000000, 0.750000000000000, 0.055378575000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 103 coordinates: [ 0.369869215000000, 0.083333333333333, 0.555378575000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 104 coordinates: [ 0.869869215000000, 0.083333333333333, 0.555378575000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 105 coordinates: [ 0.369869215000000, 0.416666666666667, 0.555378575000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 106 coordinates: [ 0.869869215000000, 0.416666666666667, 0.555378575000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 107 coordinates: [ 0.369869215000000, 0.750000000000000, 0.555378575000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 108 coordinates: [ 0.869869215000000, 0.750000000000000, 0.555378575000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 109 coordinates: [ 0.130130785000000, 0.250000000000000, 0.444621425000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 110 coordinates: [ 0.630130785000000, 0.250000000000000, 0.444621425000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 111 coordinates: [ 0.130130785000000, 0.583333333333333, 0.444621425000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 112 coordinates: [ 0.630130785000000, 0.583333333333333, 0.444621425000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 113 coordinates: [ 0.130130785000000, 0.916666666666667, 0.444621425000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 114 coordinates: [ 0.630130785000000, 0.916666666666667, 0.444621425000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 115 coordinates: [ 0.130130785000000, 0.250000000000000, 0.944621425000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 116 coordinates: [ 0.630130785000000, 0.250000000000000, 0.944621425000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 117 coordinates: [ 0.130130785000000, 0.583333333333333, 0.944621425000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 118 coordinates: [ 0.630130785000000, 0.583333333333333, 0.944621425000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 119 coordinates: [ 0.130130785000000, 0.916666666666667, 0.944621425000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 120 coordinates: [ 0.630130785000000, 0.916666666666667, 0.944621425000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 121 coordinates: [ 0.119869215000000, 0.083333333333333, 0.194621425000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 122 coordinates: [ 0.619869215000000, 0.083333333333333, 0.194621425000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 123 coordinates: [ 0.119869215000000, 0.416666666666667, 0.194621425000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 124 coordinates: [ 0.619869215000000, 0.416666666666667, 0.194621425000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 125 coordinates: [ 0.119869215000000, 0.750000000000000, 0.194621425000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 126 coordinates: [ 0.619869215000000, 0.750000000000000, 0.194621425000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 127 coordinates: [ 0.119869215000000, 0.083333333333333, 0.694621425000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 128 coordinates: [ 0.619869215000000, 0.083333333333333, 0.694621425000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 129 coordinates: [ 0.119869215000000, 0.416666666666667, 0.694621425000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 130 coordinates: [ 0.619869215000000, 0.416666666666667, 0.694621425000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 131 coordinates: [ 0.119869215000000, 0.750000000000000, 0.694621425000000 ] mass: 40.078000 reduced_to: 121 - symbol: Ca # 132 coordinates: [ 0.619869215000000, 0.750000000000000, 0.694621425000000 ] mass: 40.078000 reduced_to: 121 - 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