# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b7773b8-2aec-49ba-bd9a-1603b8417ce7/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 Li5BO4 / Pbca (61) / materials id 768960](https://mdr.nims.go.jp/datasets/8a3d4c1f-1f68-482d-b1fa-b5d72c740f15) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.888861830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.952974290000000, 0.000000000000000 ] # b - 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symbol: O # 80 coordinates: [ 0.878169790000000, 0.379711560000000, 0.047136640000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.204546586664324, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.066876327117660, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.117533766643112 ] # c*unit_cell: lattice: - [ 4.888861830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.952974290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.508193250000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.916138430000000, 0.935409220000000, 0.947518920000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.583861570000000, 0.435409220000000, 0.947518920000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.405519940000000, 0.251504860000000, 0.923228480000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.094480060000000, 0.751504860000000, 0.923228480000000 ] mass: 6.941000 reduced_to: 4 - 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symbol: O # 68 coordinates: [ 0.727492800000000, 0.790292960000000, 0.376592950000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.807150050000000, 0.452347310000000, 0.375053960000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.692849950000000, 0.952347310000000, 0.375053960000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.229583780000000, 0.626906930000000, 0.370343000000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.270416220000000, 0.126906930000000, 0.370343000000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.770416220000000, 0.126906930000000, 0.129657000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.729583780000000, 0.626906930000000, 0.129657000000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.192849950000000, 0.952347310000000, 0.124946040000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.307150050000000, 0.452347310000000, 0.124946040000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.272507200000000, 0.290292960000000, 0.123407050000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.227492800000000, 0.790292960000000, 0.123407050000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.621830210000000, 0.879711560000000, 0.047136640000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.878169790000000, 0.379711560000000, 0.047136640000000 ] mass: 15.999400 reduced_to: 80supercell: lattice: - [ 4.888861830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.952974290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.508193250000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.916138430000000, 0.935409220000000, 0.947518920000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.583861570000000, 0.435409220000000, 0.947518920000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.405519940000000, 0.251504860000000, 0.923228480000000 ] mass: 6.941000 reduced_to: 3 - 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