# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b74e2daa-5e81-4381-adf8-1b597a24b664/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 Al2O3 / C2/m (12) / materials id 7048](https://mdr.nims.go.jp/datasets/39938820-6e84-41e6-9a22-67b4e7cc8306) ## 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 # 63 coordinates: [ 0.326750630000000, 0.833333333333333, 0.467125515000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 64 coordinates: [ 0.326750630000000, 0.166666666666667, 0.967125515000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 65 coordinates: [ 0.326750630000000, 0.500000000000000, 0.967125515000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 66 coordinates: [ 0.326750630000000, 0.833333333333333, 0.967125515000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 67 coordinates: [ 0.173249370000000, 0.000000000000000, 0.032874485000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 68 coordinates: [ 0.173249370000000, 0.333333333333333, 0.032874485000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 69 coordinates: [ 0.173249370000000, 0.666666666666667, 0.032874485000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 70 coordinates: [ 0.173249370000000, 0.000000000000000, 0.532874485000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 71 coordinates: [ 0.173249370000000, 0.333333333333333, 0.532874485000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 72 coordinates: [ 0.173249370000000, 0.666666666666667, 0.532874485000000 ] mass: 15.999400 reduced_to: 31 - symbol: Al # 73 coordinates: [ 0.590901800000000, 0.166666666666667, 0.148142175000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.590901800000000, 0.500000000000000, 0.148142175000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.590901800000000, 0.833333333333333, 0.148142175000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.590901800000000, 0.166666666666667, 0.648142175000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.590901800000000, 0.500000000000000, 0.648142175000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 78 coordinates: [ 0.590901800000000, 0.833333333333333, 0.648142175000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 79 coordinates: [ 0.909098200000000, 0.000000000000000, 0.351857825000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 80 coordinates: [ 0.909098200000000, 0.333333333333333, 0.351857825000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 81 coordinates: [ 0.909098200000000, 0.666666666666667, 0.351857825000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 82 coordinates: [ 0.909098200000000, 0.000000000000000, 0.851857825000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 83 coordinates: [ 0.909098200000000, 0.333333333333333, 0.851857825000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 84 coordinates: [ 0.909098200000000, 0.666666666666667, 0.851857825000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 85 coordinates: [ 0.841986330000000, 0.166666666666667, 0.091260680000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 86 coordinates: [ 0.841986330000000, 0.500000000000000, 0.091260680000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 87 coordinates: [ 0.841986330000000, 0.833333333333333, 0.091260680000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 88 coordinates: [ 0.841986330000000, 0.166666666666667, 0.591260680000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 89 coordinates: [ 0.841986330000000, 0.500000000000000, 0.591260680000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 90 coordinates: [ 0.841986330000000, 0.833333333333333, 0.591260680000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 91 coordinates: [ 0.658013670000000, 0.000000000000000, 0.408739320000000 ] mass: 26.981539 reduced_to: 91 - symbol: Al # 92 coordinates: [ 0.658013670000000, 0.333333333333333, 0.408739320000000 ] mass: 26.981539 reduced_to: 91 - symbol: Al # 93 coordinates: [ 0.658013670000000, 0.666666666666667, 0.408739320000000 ] mass: 26.981539 reduced_to: 91 - symbol: Al # 94 coordinates: [ 0.658013670000000, 0.000000000000000, 0.908739320000000 ] mass: 26.981539 reduced_to: 91 - symbol: Al # 95 coordinates: [ 0.658013670000000, 0.333333333333333, 0.908739320000000 ] mass: 26.981539 reduced_to: 91 - symbol: Al # 96 coordinates: [ 0.658013670000000, 0.666666666666667, 0.908739320000000 ] mass: 26.981539 reduced_to: 91 - symbol: Al # 97 coordinates: [ 0.090901800000000, 0.000000000000000, 0.148142175000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 98 coordinates: [ 0.090901800000000, 0.333333333333333, 0.148142175000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 99 coordinates: [ 0.090901800000000, 0.666666666666667, 0.148142175000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 100 coordinates: [ 0.090901800000000, 0.000000000000000, 0.648142175000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 101 coordinates: [ 0.090901800000000, 0.333333333333333, 0.648142175000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 102 coordinates: [ 0.090901800000000, 0.666666666666667, 0.648142175000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 103 coordinates: [ 0.409098200000000, 0.166666666666667, 0.351857825000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 104 coordinates: [ 0.409098200000000, 0.500000000000000, 0.351857825000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 105 coordinates: [ 0.409098200000000, 0.833333333333333, 0.351857825000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 106 coordinates: [ 0.409098200000000, 0.166666666666667, 0.851857825000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 107 coordinates: [ 0.409098200000000, 0.500000000000000, 0.851857825000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 108 coordinates: [ 0.409098200000000, 0.833333333333333, 0.851857825000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 109 coordinates: [ 0.341986330000000, 0.000000000000000, 0.091260680000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 110 coordinates: [ 0.341986330000000, 0.333333333333333, 0.091260680000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 111 coordinates: [ 0.341986330000000, 0.666666666666667, 0.091260680000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 112 coordinates: [ 0.341986330000000, 0.000000000000000, 0.591260680000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 113 coordinates: [ 0.341986330000000, 0.333333333333333, 0.591260680000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 114 coordinates: [ 0.341986330000000, 0.666666666666667, 0.591260680000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 115 coordinates: [ 0.158013670000000, 0.166666666666667, 0.408739320000000 ] mass: 26.981539 reduced_to: 91 - symbol: Al # 116 coordinates: [ 0.158013670000000, 0.500000000000000, 0.408739320000000 ] mass: 26.981539 reduced_to: 91 - symbol: Al # 117 coordinates: [ 0.158013670000000, 0.833333333333333, 0.408739320000000 ] mass: 26.981539 reduced_to: 91 - symbol: Al # 118 coordinates: [ 0.158013670000000, 0.166666666666667, 0.908739320000000 ] mass: 26.981539 reduced_to: 91 - symbol: Al # 119 coordinates: [ 0.158013670000000, 0.500000000000000, 0.908739320000000 ] mass: 26.981539 reduced_to: 91 - symbol: Al # 120 coordinates: [ 0.158013670000000, 0.833333333333333, 0.908739320000000 ] mass: 26.981539 reduced_to: 91born_effective_charge:- # 1 (O) - [ -1.550274520000000, -0.000000000000000, -0.031551560000000 ] - [ 0.000000000000000, -1.961758150000000, -0.000000000000000 ] - [ -0.020348310000000, 0.000000000000000, -2.183838000000000 ]- # 2 (O) - [ -1.550274520000000, -0.000000000000000, -0.031551560000000 ] - [ 0.000000000000000, -1.961758150000000, -0.000000000000000 ] - [ -0.020348310000000, 0.000000000000000, -2.183838000000000 ]- # 3 (O) - [ -2.096728030000000, 0.000000000000000, -0.134995270000000 ] - [ -0.000000000000000, -1.986545720000000, -0.000000000000000 ] - 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