# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a559f1b0-ce7b-4a4a-8454-4688f77119f1/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 K3CaPCO7 / P2_1/m (11) / materials id 756968](https://mdr.nims.go.jp/datasets/6feafaa1-19f2-4eef-8b1d-9af8da5604e9) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.712323300000000, 0.000000000000000, 0.029748170000000 ] # a - [ 0.000000000000000, 7.202736140000000, 0.000000000000000 ] # b - 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[ 11.424646600000001, 0.000000000000000, 0.059496340000000 ] # a - [ 0.000000000000000, 14.405472280000000, 0.000000000000000 ] # b - [ -0.181862050000000, 0.000000000000000, 9.792898920000001 ] # c points: - symbol: K # 1 coordinates: [ 0.121561240000000, 0.375000000000000, 0.423784360000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.621561240000000, 0.375000000000000, 0.423784360000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.121561240000000, 0.875000000000000, 0.423784360000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.621561240000000, 0.875000000000000, 0.423784360000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.371223965000000, 0.496104180000000, 0.232954470000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.871223965000000, 0.496104180000000, 0.232954470000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.371223965000000, 0.996104180000000, 0.232954470000000 ] mass: 39.098300 reduced_to: 5 - 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symbol: K # 17 coordinates: [ 0.128776035000000, 0.003895820000000, 0.767045530000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.628776035000000, 0.003895820000000, 0.767045530000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.128776035000000, 0.503895820000000, 0.767045530000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.628776035000000, 0.503895820000000, 0.767045530000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.378438760000000, 0.125000000000000, 0.576215640000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.878438760000000, 0.125000000000000, 0.576215640000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.378438760000000, 0.625000000000000, 0.576215640000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.878438760000000, 0.625000000000000, 0.576215640000000 ] mass: 39.098300 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.112717535000000, 0.125000000000000, 0.136940160000000 ] mass: 40.078000 reduced_to: 25 - 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symbol: O # 80 coordinates: [ 0.568799775000000, 0.875000000000000, 0.951941830000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.225054560000000, 0.125000000000000, 0.950715810000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.725054560000000, 0.125000000000000, 0.950715810000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.225054560000000, 0.625000000000000, 0.950715810000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.725054560000000, 0.625000000000000, 0.950715810000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.384218515000000, 0.212897435000000, 0.827573750000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.884218515000000, 0.212897435000000, 0.827573750000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.384218515000000, 0.712897435000000, 0.827573750000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.884218515000000, 0.712897435000000, 0.827573750000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.384218515000000, 0.037102565000000, 0.827573750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.884218515000000, 0.037102565000000, 0.827573750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.384218515000000, 0.537102565000000, 0.827573750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.884218515000000, 0.537102565000000, 0.827573750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.277825380000000, 0.375000000000000, 0.648056900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.777825380000000, 0.375000000000000, 0.648056900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.277825380000000, 0.875000000000000, 0.648056900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.777825380000000, 0.875000000000000, 0.648056900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.474109195000000, 0.375000000000000, 0.640671120000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.974109195000000, 0.375000000000000, 0.640671120000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.474109195000000, 0.875000000000000, 0.640671120000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.974109195000000, 0.875000000000000, 0.640671120000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.131527355000000, 0.125000000000000, 0.555404880000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.631527355000000, 0.125000000000000, 0.555404880000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.131527355000000, 0.625000000000000, 0.555404880000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.631527355000000, 0.625000000000000, 0.555404880000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (K) - [ 1.185190890000000, 0.000000000000000, -0.018574040000000 ] - [ 0.000000000000000, 1.016341780000000, 0.000000000000000 ] - 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