# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2556144b-e1ea-49a7-8a10-4ca9eb6979d2/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 NaBF4 / Cmcm (63) / materials id 3521](https://mdr.nims.go.jp/datasets/13b9813f-077e-4a9a-8ab8-31e6512ab6c6) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: F # 9 coordinates: [ 0.854388420000000, 0.810471920000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.145611580000000, 0.189528080000000, 0.750000000000000 ] mass: 18.998403 - symbol: Na # 11 coordinates: [ 0.348592560000000, 0.651407440000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.651407440000000, 0.348592560000000, 0.250000000000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ 0.146443084414177, -0.162085962572280, 0.000000000000000 ] # a* - [ 0.146443084414177, 0.162085962572280, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146320108387381 ] # c*unit_cell: lattice: - [ 6.828591490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.169565730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.834330640000000 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.155226460000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - 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symbol: Na # 84 coordinates: [ 0.000000000000000, 0.825703720000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.000000000000000, 0.174296280000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.000000000000000, 0.674296280000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.000000000000000, 0.174296280000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.000000000000000, 0.674296280000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.500000000000000, 0.075703720000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 90 coordinates: [ 0.500000000000000, 0.575703720000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 91 coordinates: [ 0.500000000000000, 0.075703720000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 92 coordinates: [ 0.500000000000000, 0.575703720000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 81 - 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