# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81a63bdf-169c-4487-92af-eafb592b982d/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 Ca(HO)2 / P-3m1 (164) / materials id 23879](https://mdr.nims.go.jp/datasets/f5b9281b-dded-4072-9be7-00e15e28beb5) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.552698490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.776349240000000, 3.076727140000000, 0.000000000000000 ] # b - 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symbol: O # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.586426276666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.586426276666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.586426276666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.586426276666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.586426276666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.586426276666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.586426276666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.919759610000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.919759610000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.919759610000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.919759610000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.919759610000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.919759610000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.919759610000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.919759610000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.919759610000000 ] mass: 15.999400 reduced_to: 82 - symbol: Ca # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 40.078000 reduced_to: 109born_effective_charge:- # 1 (H) - [ 0.428724520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.428724520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.340973970000000 ]- # 2 (H) - [ 0.428724520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.428724520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.340973970000000 ]- # 3 (O) - [ -1.636859570000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.636859570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.378670090000000 ]- # 4 (O) - [ -1.636859570000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.636859570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.378670090000000 ]- # 5 (Ca) - [ 2.416270090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.416270090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.075392250000000 ]dielectric_constant: - [ 2.893738230000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.893738220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.666581010000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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