# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74ccdcbd-fe1e-4055-a021-3e6e011c06cf/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 Li5BiO4 / P4_2/nmc (137) / materials id 768986](https://mdr.nims.go.jp/datasets/45d68532-ff7a-43e3-8122-6d3138fde9fd) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.379195440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.379195440000000, 0.000000000000000 ] # b - 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symbol: O # 80 coordinates: [ 0.234882420000000, 0.640299300000000, 0.208319950000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.074742909951841, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.074742909951841, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.207899713868247 ] # c*unit_cell: lattice: - [ 13.379195440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.379195440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.810011430000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.238242580000000, 0.761757420000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.261757420000000, 0.738242580000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.238242580000000, 0.238242580000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.261757420000000, 0.261757420000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.353961350000000, 0.109842130000000, 0.590672400000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.353961350000000, 0.890157870000000, 0.590672400000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.369665590000000, 0.369665590000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.369665590000000, 0.630334410000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.390157870000000, 0.853961350000000, 0.090672400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.390157870000000, 0.146038650000000, 0.090672400000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.130224360000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.630224360000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.609842130000000, 0.853961350000000, 0.090672400000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.609842130000000, 0.146038650000000, 0.090672400000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.630334410000000, 0.369665590000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.630334410000000, 0.630334410000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.646038650000000, 0.890157870000000, 0.590672400000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.646038650000000, 0.109842130000000, 0.590672400000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.761757420000000, 0.238242580000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.738242580000000, 0.261757420000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 22 - 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symbol: O # 59 coordinates: [ 0.619216160000000, 0.500000000000000, 0.791109790000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.620864480000000, 0.000000000000000, 0.868231990000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.640299300000000, 0.234882420000000, 0.791680050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.640299300000000, 0.765117580000000, 0.791680050000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.734882420000000, 0.859700700000000, 0.291680050000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.734882420000000, 0.140299300000000, 0.291680050000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.765117580000000, 0.359700700000000, 0.208319950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.765117580000000, 0.640299300000000, 0.208319950000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.859700700000000, 0.734882420000000, 0.708319950000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.859700700000000, 0.265117580000000, 0.708319950000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.879135520000000, 0.500000000000000, 0.631768010000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.880783840000000, 0.000000000000000, 0.708890210000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.880783840000000, 0.291109790000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.000000000000000, 0.119216160000000, 0.291109790000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.379135520000000, 0.131768010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.000000000000000, 0.620864480000000, 0.131768010000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.119216160000000, 0.000000000000000, 0.708890210000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.120864480000000, 0.500000000000000, 0.631768010000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.140299300000000, 0.734882420000000, 0.708319950000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.140299300000000, 0.265117580000000, 0.708319950000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.234882420000000, 0.359700700000000, 0.208319950000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.234882420000000, 0.640299300000000, 0.208319950000000 ] mass: 15.999400 reduced_to: 80supercell: lattice: - [ 13.379195440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.379195440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.810011430000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.238242580000000, 0.761757420000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.261757420000000, 0.738242580000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.238242580000000, 0.238242580000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.261757420000000, 0.261757420000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.353961350000000, 0.109842130000000, 0.590672400000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.353961350000000, 0.890157870000000, 0.590672400000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.369665590000000, 0.369665590000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.369665590000000, 0.630334410000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.390157870000000, 0.853961350000000, 0.090672400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.390157870000000, 0.146038650000000, 0.090672400000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.130224360000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 12 - 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