# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10905fa4-97dd-4e44-9a93-fab31e8ddb34/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 LiBeH3 / P2_1/c (14) / materials id 570218](https://mdr.nims.go.jp/datasets/ba736f46-383c-4cc8-abf3-a1e2a8065fa4) ## 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: - [ 5.986675370000000, 0.000000000000000, 0.002171270000000 ] # a - [ 0.000000000000000, 6.102619770000000, 0.000000000000000 ] # b - 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symbol: Li # 10 coordinates: [ 0.748890530000000, 0.373109280000000, 0.398708300000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.762460520000000, 0.618193090000000, 0.907037430000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.237539480000000, 0.381806910000000, 0.092962570000000 ] mass: 6.941000 - symbol: Be # 13 coordinates: [ 0.770999910000000, 0.592032030000000, 0.587775600000000 ] mass: 9.012182 - symbol: Be # 14 coordinates: [ 0.224980220000000, 0.833820570000000, 0.408661270000000 ] mass: 9.012182 - symbol: Be # 15 coordinates: [ 0.775019780000000, 0.166179430000000, 0.591338730000000 ] mass: 9.012182 - symbol: Be # 16 coordinates: [ 0.229000090000000, 0.092032030000000, 0.912224400000000 ] mass: 9.012182 - symbol: Be # 17 coordinates: [ 0.224980220000000, 0.666179430000000, 0.908661270000000 ] mass: 9.012182 - symbol: Be # 18 coordinates: [ 0.229000090000000, 0.407967970000000, 0.412224400000000 ] mass: 9.012182 - symbol: Be # 19 coordinates: [ 0.775019780000000, 0.333820570000000, 0.091338730000000 ] mass: 9.012182 - 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symbol: H # 60 coordinates: [ 0.974301380000000, 0.120413520000000, 0.659862860000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.167029505935777, 0.000000000000000, 0.022369742599835 ] # a* - [ 0.000000000000000, 0.163864051454741, 0.000000000000000 ] # b* - [ -0.000027947791464, 0.000000000000000, 0.077058290680049 ] # c*unit_cell: lattice: - [ 5.986675370000000, 0.000000000000000, 0.002171270000000 ] # a - [ 0.000000000000000, 6.102619770000000, 0.000000000000000 ] # b - [ -1.737910170000000, 0.000000000000000, 12.976558660000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.762460520000000, 0.881806910000000, 0.407037430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.988147650000000, 0.380831420000000, 0.747644870000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.988147650000000, 0.119168580000000, 0.247644870000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.251109470000000, 0.873109280000000, 0.101291700000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.748890530000000, 0.126890720000000, 0.898708300000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.011852350000000, 0.880831420000000, 0.752355130000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.011852350000000, 0.619168580000000, 0.252355130000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.251109470000000, 0.626890720000000, 0.601291700000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.237539480000000, 0.118193090000000, 0.592962570000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.748890530000000, 0.373109280000000, 0.398708300000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.762460520000000, 0.618193090000000, 0.907037430000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.237539480000000, 0.381806910000000, 0.092962570000000 ] mass: 6.941000 reduced_to: 12 - symbol: Be # 13 coordinates: [ 0.770999910000000, 0.592032030000000, 0.587775600000000 ] mass: 9.012182 reduced_to: 13 - 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symbol: Li # 6 coordinates: [ 0.994073825000000, 0.119168580000000, 0.247644870000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.125554735000000, 0.873109280000000, 0.101291700000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.625554735000000, 0.873109280000000, 0.101291700000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.374445265000000, 0.126890720000000, 0.898708300000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.874445265000000, 0.126890720000000, 0.898708300000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.005926175000000, 0.880831420000000, 0.752355130000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.505926175000000, 0.880831420000000, 0.752355130000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.005926175000000, 0.619168580000000, 0.252355130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.505926175000000, 0.619168580000000, 0.252355130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.125554735000000, 0.626890720000000, 0.601291700000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.625554735000000, 0.626890720000000, 0.601291700000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.118769740000000, 0.118193090000000, 0.592962570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.618769740000000, 0.118193090000000, 0.592962570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.374445265000000, 0.373109280000000, 0.398708300000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.874445265000000, 0.373109280000000, 0.398708300000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.381230260000000, 0.618193090000000, 0.907037430000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.881230260000000, 0.618193090000000, 0.907037430000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.118769740000000, 0.381806910000000, 0.092962570000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.618769740000000, 0.381806910000000, 0.092962570000000 ] mass: 6.941000 reduced_to: 23 - symbol: Be # 25 coordinates: [ 0.385499955000000, 0.592032030000000, 0.587775600000000 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 26 coordinates: [ 0.885499955000000, 0.592032030000000, 0.587775600000000 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 27 coordinates: [ 0.112490110000000, 0.833820570000000, 0.408661270000000 ] mass: 9.012182 reduced_to: 27 - symbol: Be # 28 coordinates: [ 0.612490110000000, 0.833820570000000, 0.408661270000000 ] mass: 9.012182 reduced_to: 27 - symbol: Be # 29 coordinates: [ 0.387509890000000, 0.166179430000000, 0.591338730000000 ] mass: 9.012182 reduced_to: 29 - symbol: Be # 30 coordinates: [ 0.887509890000000, 0.166179430000000, 0.591338730000000 ] mass: 9.012182 reduced_to: 29 - symbol: Be # 31 coordinates: [ 0.114500045000000, 0.092032030000000, 0.912224400000000 ] mass: 9.012182 reduced_to: 31 - symbol: Be # 32 coordinates: [ 0.614500045000000, 0.092032030000000, 0.912224400000000 ] mass: 9.012182 reduced_to: 31 - 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