# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c3f38889-7ec9-439a-9d6f-ed0b04cf86bc/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 LaBiO3 / R3c (161) / materials id 768310](https://mdr.nims.go.jp/datasets/57e86717-3485-4c21-9a45-822ee68e650a) ## 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: "R3c" number: 161 Hall_symbol: "R 3 -2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 12.439996780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.219998380000000, 10.773353220000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.877107219999999 ] # c points: - symbol: La # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.055158540000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.055158540000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.055158540000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.055158540000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.221825200000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.221825200000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.221825200000000 ] mass: 138.905470 reduced_to: 5 - 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symbol: O # 107 coordinates: [ 0.332161780000000, 0.802355185000000, 0.933168400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 108 coordinates: [ 0.832161780000000, 0.802355185000000, 0.933168400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 109 coordinates: [ 0.303526740000000, 0.469021850000000, 0.766501730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 110 coordinates: [ 0.803526740000000, 0.469021850000000, 0.766501730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 111 coordinates: [ 0.303526740000000, 0.969021850000000, 0.766501730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 112 coordinates: [ 0.803526740000000, 0.969021850000000, 0.766501730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 113 coordinates: [ 0.030978150000000, 0.334504885000000, 0.766501730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 114 coordinates: [ 0.530978150000000, 0.334504885000000, 0.766501730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 115 coordinates: [ 0.030978150000000, 0.834504885000000, 0.766501730000000 ] mass: 15.999400 reduced_to: 65 - 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