# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/644eeb4e-80a7-411c-93dc-51331d2f6972/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 RbCdBr3 / Pnma (62) / materials id 27400](https://mdr.nims.go.jp/datasets/ff87c2fe-54cb-423a-bade-05c23d175dfe) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.403742590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.188603100000000, 0.000000000000000 ] # b - 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symbol: Br # 20 coordinates: [ 0.527228850000000, 0.250000000000000, 0.398600470000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.106340639424074, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.238743078808302, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.063841109916716 ] # c*unit_cell: lattice: - [ 9.403742590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.188603100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.663888070000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.569580740000000, 0.750000000000000, 0.826749800000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.430419260000000, 0.250000000000000, 0.173250200000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.069580740000000, 0.750000000000000, 0.673250200000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.930419260000000, 0.250000000000000, 0.326749800000000 ] mass: 85.467800 reduced_to: 4 - 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