# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c73c7881-c3a2-4bef-bc4e-c2926b4f250c/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 RbNiBr3 / P6_3/mmc (194) / materials id 27409](https://mdr.nims.go.jp/datasets/958685d9-2e2a-4a38-a4f8-735e1b2c4fc9) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.107825160000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.553912580000000, 6.155557150000000, 0.000000000000000 ] # b - 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symbol: Rb # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.140690011007530, 0.081227415783151, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.162454831566303, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.167140666454019 ] # c*unit_cell: lattice: - [ 7.107825160000000, -0.000000000000000, 0.000000000000000 ] # a - [ -3.553912580000000, 6.155557150000000, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 5.982984400000000 ] # c points: - symbol: Ni # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.675385040000000, 0.837692520000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.837692520000000, 0.162307480000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 4 - 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