# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d66819fb-ef4e-4643-b9a1-27c37001a492/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 NaBe2BO3F2 / C2 (5) / materials id 556865](https://mdr.nims.go.jp/datasets/90df5300-f2d9-463f-bc6a-366e2db1e28d) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.346135485000000, -4.353260685000000, -0.018443515000000 ] # a - [ 6.346135485000000, 4.353260685000000, -0.018443515000000 ] # b - [ -3.006166840000000, 0.000000000000000, 6.980905100000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.807744940000000, 0.192255060000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.663184890000000, 0.336815110000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.400913570000000, 0.599086430000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.265788030000000, 0.734211970000000, 0.500000000000000 ] mass: 22.989769 - symbol: Be # 5 coordinates: [ 0.204650600000000, 0.349463740000000, 0.195734400000000 ] mass: 9.012182 - symbol: Be # 6 coordinates: [ 0.707970050000000, 0.913039450000000, 0.198523610000000 ] mass: 9.012182 - symbol: Be # 7 coordinates: [ 0.993698790000000, 0.641756950000000, 0.700055690000000 ] mass: 9.012182 - symbol: Be # 8 coordinates: [ 0.862393840000000, 0.570415160000000, 0.304457860000000 ] mass: 9.012182 - symbol: Be # 9 coordinates: [ 0.086960550000000, 0.292029950000000, 0.801476390000000 ] mass: 9.012182 - symbol: Be # 10 coordinates: [ 0.429584840000000, 0.137606160000000, 0.695542140000000 ] mass: 9.012182 - symbol: Be # 11 coordinates: [ 0.650536260000000, 0.795349400000000, 0.804265600000000 ] mass: 9.012182 - symbol: Be # 12 coordinates: [ 0.358243050000000, 0.006301210000000, 0.299944310000000 ] mass: 9.012182 - symbol: B # 13 coordinates: [ 0.121116460000000, 0.303261720000000, 0.476069910000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.939649460000000, 0.606625980000000, 0.014844630000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.393374020000000, 0.060350540000000, 0.985155370000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.696738280000000, 0.878883540000000, 0.523930090000000 ] mass: 10.811000 - symbol: O # 17 coordinates: [ 0.469934140000000, 0.973668440000000, 0.136709400000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.985509680000000, 0.480325100000000, 0.490718910000000 ] mass: 15.999400 - 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symbol: Na # 5 coordinates: [ 0.000000000000000, 0.599086430000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.599086430000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.734211970000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.734211970000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.692255060000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.692255060000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.836815110000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.836815110000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.099086430000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.099086430000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.234211970000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.234211970000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Be # 17 coordinates: [ 0.777057170000000, 0.572406570000000, 0.097867200000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 18 coordinates: [ 0.777057170000000, 0.572406570000000, 0.597867200000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 19 coordinates: [ 0.310504750000000, 0.602534700000000, 0.099261805000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.310504750000000, 0.602534700000000, 0.599261805000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 21 coordinates: [ 0.317727870000000, 0.324029080000000, 0.350027845000000 ] mass: 9.012182 reduced_to: 21 - symbol: Be # 22 coordinates: [ 0.317727870000000, 0.324029080000000, 0.850027845000000 ] mass: 9.012182 reduced_to: 21 - 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