# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63f78e3d-9dc5-4424-93d7-e27e37e84723/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 Li6Ho(BO3)3 / P2_1/c (14) / materials id 12160](https://mdr.nims.go.jp/datasets/db73cc3a-09e0-44e4-92fd-f7b97198533b) ## 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: - [ 7.132678090000000, 0.000000000000000, 0.012319860000000 ] # a - [ 0.000000000000000, 16.281232760000002, 0.000000000000000 ] # b - 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[ 7.132678090000000, 0.000000000000000, 0.012319860000000 ] # a - [ 0.000000000000000, 16.281232760000002, 0.000000000000000 ] # b - [ -1.735203610000000, 0.000000000000000, 6.360225800000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.543650410000000, 0.969771690000000, 0.670333480000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.456349590000000, 0.469771690000000, 0.829666520000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.456349590000000, 0.030228310000000, 0.329666520000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.543650410000000, 0.530228310000000, 0.170333480000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.438862710000000, 0.794776120000000, 0.956043840000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.561137290000000, 0.294776120000000, 0.543956160000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.561137290000000, 0.205223880000000, 0.043956160000000 ] mass: 6.941000 reduced_to: 7 - 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symbol: O # 71 coordinates: [ 0.724358410000000, 0.431322190000000, 0.271493370000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.275641590000000, 0.931322190000000, 0.228506630000000 ] mass: 15.999400 reduced_to: 72 - symbol: Ho # 73 coordinates: [ 0.081361450000000, 0.690371350000000, 0.653059280000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 74 coordinates: [ 0.918638550000000, 0.190371350000000, 0.846940720000000 ] mass: 164.930320 reduced_to: 74 - symbol: Ho # 75 coordinates: [ 0.918638550000000, 0.309628650000000, 0.346940720000000 ] mass: 164.930320 reduced_to: 75 - symbol: Ho # 76 coordinates: [ 0.081361450000000, 0.809628650000000, 0.153059280000000 ] mass: 164.930320 reduced_to: 76supercell: lattice: - [ 7.132678090000000, 0.000000000000000, 0.012319860000000 ] # a - [ 0.000000000000000, 16.281232760000002, 0.000000000000000 ] # b - [ -1.735203610000000, 0.000000000000000, 6.360225800000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.543650410000000, 0.969771690000000, 0.670333480000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.456349590000000, 0.469771690000000, 0.829666520000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.456349590000000, 0.030228310000000, 0.329666520000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.543650410000000, 0.530228310000000, 0.170333480000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.438862710000000, 0.794776120000000, 0.956043840000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.561137290000000, 0.294776120000000, 0.543956160000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.561137290000000, 0.205223880000000, 0.043956160000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.438862710000000, 0.705223880000000, 0.456043840000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.134382320000000, 0.053963280000000, 0.586296420000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.865617680000000, 0.553963280000000, 0.913703580000000 ] mass: 6.941000 reduced_to: 10 - 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