# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10eb8db1-31c9-4728-a463-e83966343c05/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 Li(BH)5 / P6_422 (181) / materials id 941221](https://mdr.nims.go.jp/datasets/149a0e15-c42a-41bf-8c9a-9023b6f66e35) ## 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: "P6_422" number: 181 Hall_symbol: "P 64 2c (0 0 -1)"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.985943120000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.492971560000000, 6.050004200000000, 0.000000000000000 ] # b - 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symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.922612250000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255945590000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.589278920000000 ] mass: 6.941000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.652808650000000, 0.305617300000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.652808650000000, 0.347191350000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.694382700000000, 0.347191350000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.347191350000000, 0.694382700000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.305617300000000, 0.652808650000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.347191350000000, 0.652808650000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.391829540000000, 0.124956430000000, 0.466301740000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.733126890000000, 0.608170460000000, 0.132968410000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.875043570000000, 0.266873110000000, 0.799635080000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.608170460000000, 0.875043570000000, 0.466301740000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.124956430000000, 0.733126890000000, 0.799635080000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.266873110000000, 0.391829540000000, 0.132968410000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.124956430000000, 0.391829540000000, 0.867031590000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.608170460000000, 0.733126890000000, 0.200364920000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.266873110000000, 0.875043570000000, 0.533698260000000 ] mass: 10.811000 reduced_to: 21 - 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