# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/92422da1-e64a-46c8-a4ba-bc3d7940678a/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 CaBPO5 / P3_121 (152) / materials id 6667](https://mdr.nims.go.jp/datasets/e9599766-d49b-452d-8ec9-8110fc578b67) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.608087690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.304043850000000, 5.722771810000000, 0.000000000000000 ] # b - 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symbol: P # 84 coordinates: [ 0.710189025000000, 0.710189025000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: Ca # 85 coordinates: [ 0.000000000000000, 0.300934120000000, 0.166666670000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 86 coordinates: [ 0.500000000000000, 0.300934120000000, 0.166666670000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 87 coordinates: [ 0.000000000000000, 0.800934120000000, 0.166666670000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 88 coordinates: [ 0.500000000000000, 0.800934120000000, 0.166666670000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 89 coordinates: [ 0.300934120000000, 0.000000000000000, 0.833333330000000 ] mass: 40.078000 reduced_to: 89 - symbol: Ca # 90 coordinates: [ 0.800934120000000, 0.000000000000000, 0.833333330000000 ] mass: 40.078000 reduced_to: 89 - symbol: Ca # 91 coordinates: [ 0.300934120000000, 0.500000000000000, 0.833333330000000 ] mass: 40.078000 reduced_to: 89 - symbol: Ca # 92 coordinates: [ 0.800934120000000, 0.500000000000000, 0.833333330000000 ] mass: 40.078000 reduced_to: 89 - symbol: Ca # 93 coordinates: [ 0.199065880000000, 0.199065880000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 93 - symbol: Ca # 94 coordinates: [ 0.699065880000000, 0.199065880000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 93 - symbol: Ca # 95 coordinates: [ 0.199065880000000, 0.699065880000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 93 - symbol: Ca # 96 coordinates: [ 0.699065880000000, 0.699065880000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 93born_effective_charge:- # 1 (B) - [ 2.411639950000000, -0.054468880000000, 0.308135070000000 ] - [ -0.054468880000000, 2.348744710000000, -0.177901870000000 ] - [ 0.235975200000000, -0.136240340000000, 2.686679010000000 ]- # 2 (B) - [ 2.411639953795686, 0.054468877809031, -0.308135074034574 ] - [ 0.054468877808088, 2.348744706204314, -0.177901863550350 ] - [ -0.235975195281168, -0.136240347760912, 2.686679010000000 ]- # 3 (B) - [ 2.317297086204314, 0.000000002274103, 0.000000004034574 ] - [ 0.000000002108777, 2.443087573795686, 0.355803733550350 ] - 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