# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ca7c83b-a0d8-44d7-8ad5-8849bd9f3a3b/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 GaPO4 / C222_1 (20) / materials id 553932](https://mdr.nims.go.jp/datasets/7604880a-3082-4e63-ba0d-c37f0dc7ac5d) ## 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: O # 84 coordinates: [ 0.514657700000000, 0.195998790000000, 0.783575255000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.088248195000000, 0.443076320000000, 0.392230200000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.588248195000000, 0.443076320000000, 0.392230200000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.088248195000000, 0.443076320000000, 0.892230200000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.588248195000000, 0.443076320000000, 0.892230200000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.411751805000000, 0.556923680000000, 0.142230200000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.911751805000000, 0.556923680000000, 0.142230200000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.411751805000000, 0.556923680000000, 0.642230200000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.911751805000000, 0.556923680000000, 0.642230200000000 ] mass: 15.999400 reduced_to: 57 - 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[ 0.950032070000000, 0.000000000000000, 3.437906450000000 ]- # 4 (P) - [ 3.444446130000000, -0.000000000000000, 0.693652980000000 ] - [ -0.000000000000000, 3.546497190000000, 0.000000000000000 ] - [ -0.950032070000000, -0.000000000000000, 3.437906450000000 ]- # 5 (O) - [ -1.271328160000000, -0.559697110000000, -0.544044430000000 ] - [ -0.432752520000000, -1.786460650000000, -0.743944430000000 ] - [ -0.223164250000000, -0.728750750000000, -1.742639390000000 ]- # 6 (O) - [ -1.271328160000000, -0.559697110000000, 0.544044430000000 ] - [ -0.432752520000000, -1.786460650000000, 0.743944430000000 ] - [ 0.223164250000000, 0.728750750000000, -1.742639390000000 ]- # 7 (O) - [ -1.271328160000000, 0.559697110000000, -0.544044430000000 ] - [ 0.432752520000000, -1.786460650000000, 0.743944430000000 ] - [ -0.223164250000000, 0.728750750000000, -1.742639390000000 ]- # 8 (O) - [ -1.943195630000000, 0.697715570000000, 0.422533530000000 ] - [ 0.763826020000000, -1.457730950000000, -0.366170290000000 ] - [ 0.733242270000000, -0.371160980000000, -1.413224030000000 ]- # 9 (O) - [ -1.271328160000000, 0.559697110000000, 0.544044430000000 ] - [ 0.432752520000000, -1.786460650000000, -0.743944430000000 ] - [ 0.223164250000000, -0.728750750000000, -1.742639390000000 ]- # 10 (O) - [ -1.943195630000000, -0.697715570000000, -0.422533530000000 ] - [ -0.763826020000000, -1.457730950000000, -0.366170290000000 ] - [ -0.733242270000000, -0.371160980000000, -1.413224030000000 ]- # 11 (O) - [ -1.943195630000000, -0.697715570000000, 0.422533530000000 ] - [ -0.763826020000000, -1.457730950000000, 0.366170290000000 ] - [ 0.733242270000000, 0.371160980000000, -1.413224030000000 ]- # 12 (O) - [ -1.943195630000000, 0.697715570000000, -0.422533530000000 ] - [ 0.763826020000000, -1.457730950000000, 0.366170290000000 ] - [ -0.733242270000000, 0.371160980000000, -1.413224030000000 ]dielectric_constant: - [ 2.558055730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.550089090000000, 0.000000000000000 ] - 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