# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a2fa504-f322-4aef-8b29-b7923e4983be/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 Ga2O3 / C2/m (12) / materials id 886](https://mdr.nims.go.jp/datasets/eff3dce9-6a58-4752-b2ca-4366ab2f9e0b) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 72 coordinates: [ 0.834864200000000, 0.666666666666667, 0.945390170000000 ] mass: 15.999400 reduced_to: 31 - symbol: Ga # 73 coordinates: [ 0.341285490000000, 0.000000000000000, 0.342952440000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 74 coordinates: [ 0.341285490000000, 0.333333333333333, 0.342952440000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 75 coordinates: [ 0.341285490000000, 0.666666666666667, 0.342952440000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 76 coordinates: [ 0.341285490000000, 0.000000000000000, 0.842952440000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 77 coordinates: [ 0.341285490000000, 0.333333333333333, 0.842952440000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 78 coordinates: [ 0.341285490000000, 0.666666666666667, 0.842952440000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 79 coordinates: [ 0.158714510000000, 0.166666666666667, 0.157047560000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 80 coordinates: [ 0.158714510000000, 0.500000000000000, 0.157047560000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 81 coordinates: [ 0.158714510000000, 0.833333333333333, 0.157047560000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 82 coordinates: [ 0.158714510000000, 0.166666666666667, 0.657047560000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 83 coordinates: [ 0.158714510000000, 0.500000000000000, 0.657047560000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 84 coordinates: [ 0.158714510000000, 0.833333333333333, 0.657047560000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 85 coordinates: [ 0.409615960000000, 0.166666666666667, 0.102435400000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 86 coordinates: [ 0.409615960000000, 0.500000000000000, 0.102435400000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 87 coordinates: [ 0.409615960000000, 0.833333333333333, 0.102435400000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 88 coordinates: [ 0.409615960000000, 0.166666666666667, 0.602435400000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 89 coordinates: [ 0.409615960000000, 0.500000000000000, 0.602435400000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 90 coordinates: [ 0.409615960000000, 0.833333333333333, 0.602435400000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 91 coordinates: [ 0.090384040000000, 0.000000000000000, 0.397564600000000 ] mass: 69.723000 reduced_to: 91 - symbol: Ga # 92 coordinates: [ 0.090384040000000, 0.333333333333333, 0.397564600000000 ] mass: 69.723000 reduced_to: 91 - symbol: Ga # 93 coordinates: [ 0.090384040000000, 0.666666666666667, 0.397564600000000 ] mass: 69.723000 reduced_to: 91 - symbol: Ga # 94 coordinates: [ 0.090384040000000, 0.000000000000000, 0.897564600000000 ] mass: 69.723000 reduced_to: 91 - symbol: Ga # 95 coordinates: [ 0.090384040000000, 0.333333333333333, 0.897564600000000 ] mass: 69.723000 reduced_to: 91 - symbol: Ga # 96 coordinates: [ 0.090384040000000, 0.666666666666667, 0.897564600000000 ] mass: 69.723000 reduced_to: 91 - symbol: Ga # 97 coordinates: [ 0.841285490000000, 0.166666666666667, 0.342952440000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 98 coordinates: [ 0.841285490000000, 0.500000000000000, 0.342952440000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 99 coordinates: [ 0.841285490000000, 0.833333333333333, 0.342952440000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 100 coordinates: [ 0.841285490000000, 0.166666666666667, 0.842952440000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 101 coordinates: [ 0.841285490000000, 0.500000000000000, 0.842952440000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 102 coordinates: [ 0.841285490000000, 0.833333333333333, 0.842952440000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 103 coordinates: [ 0.658714510000000, 0.000000000000000, 0.157047560000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 104 coordinates: [ 0.658714510000000, 0.333333333333333, 0.157047560000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 105 coordinates: [ 0.658714510000000, 0.666666666666667, 0.157047560000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 106 coordinates: [ 0.658714510000000, 0.000000000000000, 0.657047560000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 107 coordinates: [ 0.658714510000000, 0.333333333333333, 0.657047560000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 108 coordinates: [ 0.658714510000000, 0.666666666666667, 0.657047560000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 109 coordinates: [ 0.909615960000000, 0.000000000000000, 0.102435400000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 110 coordinates: [ 0.909615960000000, 0.333333333333333, 0.102435400000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 111 coordinates: [ 0.909615960000000, 0.666666666666667, 0.102435400000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 112 coordinates: [ 0.909615960000000, 0.000000000000000, 0.602435400000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 113 coordinates: [ 0.909615960000000, 0.333333333333333, 0.602435400000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 114 coordinates: [ 0.909615960000000, 0.666666666666667, 0.602435400000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 115 coordinates: [ 0.590384040000000, 0.166666666666667, 0.397564600000000 ] mass: 69.723000 reduced_to: 91 - symbol: Ga # 116 coordinates: [ 0.590384040000000, 0.500000000000000, 0.397564600000000 ] mass: 69.723000 reduced_to: 91 - symbol: Ga # 117 coordinates: [ 0.590384040000000, 0.833333333333333, 0.397564600000000 ] mass: 69.723000 reduced_to: 91 - symbol: Ga # 118 coordinates: [ 0.590384040000000, 0.166666666666667, 0.897564600000000 ] mass: 69.723000 reduced_to: 91 - symbol: Ga # 119 coordinates: [ 0.590384040000000, 0.500000000000000, 0.897564600000000 ] mass: 69.723000 reduced_to: 91 - symbol: Ga # 120 coordinates: [ 0.590384040000000, 0.833333333333333, 0.897564600000000 ] mass: 69.723000 reduced_to: 91born_effective_charge:- # 1 (O) - [ -2.282336140000000, -0.000000000000000, -0.208100470000000 ] - [ 0.000000000000000, -2.256305420000000, 0.000000000000000 ] - [ -0.226413180000000, -0.000000000000000, -1.388798670000000 ]- # 2 (O) - [ -2.282336140000000, -0.000000000000000, -0.208100470000000 ] - [ 0.000000000000000, -2.256305420000000, 0.000000000000000 ] - [ -0.226413180000000, -0.000000000000000, -1.388798670000000 ]- # 3 (O) - [ -2.230936850000000, -0.000000000000000, 0.209385450000000 ] - [ 0.000000000000000, -1.961923260000000, -0.000000000000000 ] - 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