# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6f419b3-08e2-4b9f-97f6-13e2eb276abd/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 AlPO4 / C222_1 (20) / materials id 4051](https://mdr.nims.go.jp/datasets/777c64aa-aeda-4e1d-b8f7-684b5ec4b996) ## 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: "C222_1" number: 20 Hall_symbol: "C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Al # 9 coordinates: [ 0.797127910000000, 0.797127910000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.202872090000000, 0.202872090000000, 0.500000000000000 ] mass: 26.981539 - symbol: P # 11 coordinates: [ 0.701608600000000, 0.298391400000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.298391400000000, 0.701608600000000, 0.250000000000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.139186412217129, -0.138948605525829, 0.000000000000000 ] # a* - [ 0.139186412217129, 0.138948605525829, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140715806504385 ] # c*unit_cell: lattice: - [ 7.184609360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.196905620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.106522180000000 ] # c points: - symbol: O # 1 coordinates: [ 0.662423350000000, 0.921961190000000, 0.812105050000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 11 coordinates: [ 0.162423350000000, 0.578038810000000, 0.187894950000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.837576650000000, 0.421961190000000, 0.687894950000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.939664830000000, 0.178037980000000, 0.917240510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.060335170000000, 0.821962020000000, 0.417240510000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.939664830000000, 0.821962020000000, 0.082759490000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.060335170000000, 0.178037980000000, 0.582759490000000 ] mass: 15.999400 reduced_to: 8 - symbol: Al # 17 coordinates: [ 0.797127910000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.202872090000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.297127910000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.702872090000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 18 - symbol: P # 21 coordinates: [ 0.500000000000000, 0.798391400000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.500000000000000, 0.201608600000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.000000000000000, 0.298391400000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.000000000000000, 0.701608600000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 22supercell: lattice: - [ 14.369218719999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.196905620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.213044360000000 ] # c points: - symbol: O # 1 coordinates: [ 0.331211675000000, 0.921961190000000, 0.406052525000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.831211675000000, 0.921961190000000, 0.406052525000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 39 coordinates: [ 0.418788325000000, 0.578038810000000, 0.656052525000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 40 coordinates: [ 0.918788325000000, 0.578038810000000, 0.656052525000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 41 coordinates: [ 0.081211675000000, 0.578038810000000, 0.093947475000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.581211675000000, 0.578038810000000, 0.093947475000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.081211675000000, 0.578038810000000, 0.593947475000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.581211675000000, 0.578038810000000, 0.593947475000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.418788325000000, 0.421961190000000, 0.343947475000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.918788325000000, 0.421961190000000, 0.343947475000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.418788325000000, 0.421961190000000, 0.843947475000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.918788325000000, 0.421961190000000, 0.843947475000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.469832415000000, 0.178037980000000, 0.458620255000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.969832415000000, 0.178037980000000, 0.458620255000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.469832415000000, 0.178037980000000, 0.958620255000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.969832415000000, 0.178037980000000, 0.958620255000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.030167585000000, 0.821962020000000, 0.208620255000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.530167585000000, 0.821962020000000, 0.208620255000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.030167585000000, 0.821962020000000, 0.708620255000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.530167585000000, 0.821962020000000, 0.708620255000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.469832415000000, 0.821962020000000, 0.041379745000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.969832415000000, 0.821962020000000, 0.041379745000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.469832415000000, 0.821962020000000, 0.541379745000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.969832415000000, 0.821962020000000, 0.541379745000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.030167585000000, 0.178037980000000, 0.291379745000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.530167585000000, 0.178037980000000, 0.291379745000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.030167585000000, 0.178037980000000, 0.791379745000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.530167585000000, 0.178037980000000, 0.791379745000000 ] mass: 15.999400 reduced_to: 29 - symbol: Al # 65 coordinates: [ 0.398563955000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 66 coordinates: [ 0.898563955000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 67 coordinates: [ 0.398563955000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 68 coordinates: [ 0.898563955000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 69 coordinates: [ 0.101436045000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 70 coordinates: [ 0.601436045000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 71 coordinates: [ 0.101436045000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 72 coordinates: [ 0.601436045000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 73 coordinates: [ 0.148563955000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 74 coordinates: [ 0.648563955000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 75 coordinates: [ 0.148563955000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 76 coordinates: [ 0.648563955000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 77 coordinates: [ 0.351436045000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 78 coordinates: [ 0.851436045000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 79 coordinates: [ 0.351436045000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 80 coordinates: [ 0.851436045000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 69 - symbol: P # 81 coordinates: [ 0.250000000000000, 0.798391400000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 82 coordinates: [ 0.750000000000000, 0.798391400000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 83 coordinates: [ 0.250000000000000, 0.798391400000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 84 coordinates: [ 0.750000000000000, 0.798391400000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 85 coordinates: [ 0.250000000000000, 0.201608600000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 86 coordinates: [ 0.750000000000000, 0.201608600000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 87 coordinates: [ 0.250000000000000, 0.201608600000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 88 coordinates: [ 0.750000000000000, 0.201608600000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 89 coordinates: [ 0.000000000000000, 0.298391400000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 90 coordinates: [ 0.500000000000000, 0.298391400000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 91 coordinates: [ 0.000000000000000, 0.298391400000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 92 coordinates: [ 0.500000000000000, 0.298391400000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 93 coordinates: [ 0.000000000000000, 0.701608600000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 94 coordinates: [ 0.500000000000000, 0.701608600000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 95 coordinates: [ 0.000000000000000, 0.701608600000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 96 coordinates: [ 0.500000000000000, 0.701608600000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 85born_effective_charge:- # 1 (O) - [ -1.811085270000000, -0.626110870000000, -0.545709430000000 ] - [ -0.677191640000000, -1.458211990000000, -0.482528180000000 ] - [ -0.648146230000000, -0.412973140000000, -1.453075920000000 ]- # 2 (O) - [ -1.811085270000000, -0.626110870000000, 0.545709430000000 ] - [ -0.677191640000000, -1.458211990000000, 0.482528180000000 ] - [ 0.648146230000000, 0.412973140000000, -1.453075920000000 ]- # 3 (O) - [ -1.811085270000000, 0.626110870000000, 0.545709430000000 ] - [ 0.677191640000000, -1.458211990000000, -0.482528180000000 ] - [ 0.648146230000000, -0.412973140000000, -1.453075920000000 ]- # 4 (O) - [ -1.811085270000000, 0.626110870000000, -0.545709430000000 ] - [ 0.677191640000000, -1.458211990000000, 0.482528180000000 ] - [ -0.648146230000000, 0.412973140000000, -1.453075920000000 ]- # 5 (O) - [ -1.357812530000000, -0.576459910000000, 0.521962440000000 ] - [ -0.519766300000000, -1.721560630000000, 0.654428230000000 ] - [ 0.414417620000000, 0.731179240000000, -1.690653020000000 ]- # 6 (O) - [ -1.357812530000000, -0.576459910000000, -0.521962440000000 ] - [ -0.519766300000000, -1.721560630000000, -0.654428230000000 ] - [ -0.414417620000000, -0.731179240000000, -1.690653020000000 ]- # 7 (O) - [ -1.357812530000000, 0.576459910000000, -0.521962440000000 ] - [ 0.519766300000000, -1.721560630000000, 0.654428230000000 ] - [ -0.414417620000000, 0.731179240000000, -1.690653020000000 ]- # 8 (O) - [ -1.357812530000000, 0.576459910000000, 0.521962440000000 ] - [ 0.519766300000000, -1.721560630000000, -0.654428230000000 ] - [ 0.414417620000000, -0.731179240000000, -1.690653020000000 ]- # 9 (Al) - [ 2.892591920000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.862345130000000, 0.225255970000000 ] - [ 0.000000000000000, -0.411091770000000, 2.817629510000000 ]- # 10 (Al) - [ 2.892591920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.862345130000000, -0.225255970000000 ] - [ -0.000000000000000, 0.411091770000000, 2.817629510000000 ]- # 11 (P) - [ 3.445203670000000, -0.000000000000000, -0.284040750000000 ] - [ -0.000000000000000, 3.497200130000000, -0.000000000000000 ] - [ 0.470503030000000, 0.000000000000000, 3.469828390000000 ]- # 12 (P) - [ 3.445203670000000, -0.000000000000000, 0.284040750000000 ] - [ -0.000000000000000, 3.497200130000001, 0.000000000000000 ] - [ -0.470503030000000, -0.000000000000000, 3.469828390000000 ]dielectric_constant: - [ 2.190248760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.190255770000000, 0.000000000000000 ] - 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