# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/31ae8145-4254-4e86-b7ee-dfb0c1c97b4b/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 Li3Nd2(BO3)3 / P2_1/c (14) / materials id 15362](https://mdr.nims.go.jp/datasets/7470c333-fad0-4497-b48d-b224f574b04c) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.713195460000000, 0.000000000000000, -0.003561360000000 ] # a - [ 0.000000000000000, 14.099056940000001, 0.000000000000000 ] # b - 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[ 11.426390919999999, 0.000000000000000, -0.007122720000000 ] # a - [ 0.000000000000000, 14.099056940000001, 0.000000000000000 ] # b - [ -3.615440810000000, 0.000000000000000, 8.552359050000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.288331505000000, 0.334700960000000, 0.505603280000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.788331505000000, 0.334700960000000, 0.505603280000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.024221090000000, 0.111854400000000, 0.208707520000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.524221090000000, 0.111854400000000, 0.208707520000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.475778910000000, 0.611854400000000, 0.291292480000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.975778910000000, 0.611854400000000, 0.291292480000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.475778910000000, 0.888145600000000, 0.791292480000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.975778910000000, 0.888145600000000, 0.791292480000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.024221090000000, 0.388145600000000, 0.708707520000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.524221090000000, 0.388145600000000, 0.708707520000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.288331505000000, 0.165299040000000, 0.005603280000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.788331505000000, 0.165299040000000, 0.005603280000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.211668495000000, 0.665299040000000, 0.494396720000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.711668495000000, 0.665299040000000, 0.494396720000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.211668495000000, 0.834700960000000, 0.994396720000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.711668495000000, 0.834700960000000, 0.994396720000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.207285585000000, 0.284379460000000, 0.708728480000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.707285585000000, 0.284379460000000, 0.708728480000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.292714415000000, 0.784379460000000, 0.791271520000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.792714415000000, 0.784379460000000, 0.791271520000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.292714415000000, 0.715620540000000, 0.291271520000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.792714415000000, 0.715620540000000, 0.291271520000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.207285585000000, 0.215620540000000, 0.208728480000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.707285585000000, 0.215620540000000, 0.208728480000000 ] mass: 6.941000 reduced_to: 23 - symbol: B # 25 coordinates: [ 0.368818735000000, 0.984951530000000, 0.986918450000000 ] mass: 10.811000 reduced_to: 25 - 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