# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cfd621aa-c9cd-4555-a2df-0f400c0aae0f/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 Li6Bi(BO3)3 / P2_1/c (14) / materials id 770280](https://mdr.nims.go.jp/datasets/810012bb-7b81-4603-861f-1af2f7b58b35) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.274247830000000, 0.000000000000000, 0.034601610000000 ] # a - [ 0.000000000000000, 16.620678490000000, 0.000000000000000 ] # b - 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symbol: O # 72 coordinates: [ 0.492964190000000, 0.168424030000000, 0.466801680000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.335311260000000, 0.683216630000000, 0.675632480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.411437360000000, 0.551411190000000, 0.822701920000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.377295370000000, 0.428135820000000, 0.534689640000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.492964190000000, 0.331575970000000, 0.966801680000000 ] mass: 15.999400 reduced_to: 76supercell: lattice: - [ 7.274247830000000, 0.000000000000000, 0.034601610000000 ] # a - [ 0.000000000000000, 16.620678490000000, 0.000000000000000 ] # b - [ -1.776625850000000, 0.000000000000000, 6.407274940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.571980670000000, 0.997527860000000, 0.178390040000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.639159050000000, 0.552321150000000, 0.082269600000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.571980670000000, 0.502472140000000, 0.678390040000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.808704700000000, 0.465179990000000, 0.442639720000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.639159050000000, 0.947678850000000, 0.582269600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.780772730000000, 0.707681440000000, 0.138545330000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.808704700000000, 0.034820010000000, 0.942639720000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.942900340000000, 0.295766790000000, 0.449311810000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.955421230000000, 0.970247410000000, 0.330080290000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.780772730000000, 0.792318560000000, 0.638545330000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.942900340000000, 0.204233210000000, 0.949311810000000 ] mass: 6.941000 reduced_to: 11 - 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