# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c396df68-5a3f-489a-ac1d-b66807f96995/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 AlF3 / Cmcm (63) / materials id 559871](https://mdr.nims.go.jp/datasets/72dad3d0-9d2a-4ff4-8ac2-4853d25a2bb0) ## 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: "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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.477372505000000, -6.001808150000000, 0.000000000000000 ] # a - [ 3.477372505000000, 6.001808150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.137198400000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: F # 7 coordinates: [ 0.495585540000000, 0.955664780000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.023412870000000, 0.976587130000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.920580660000000, 0.710525340000000, 0.026738480000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.289474660000000, 0.079419340000000, 0.026738480000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.955664780000000, 0.495585540000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.044335220000000, 0.504414460000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.710525340000000, 0.920580660000000, 0.973261520000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.289474660000000, 0.079419340000000, 0.473261520000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.079419340000000, 0.289474660000000, 0.526738480000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.712866500000000, 0.287133500000000, 0.469048210000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.504414460000000, 0.044335220000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.712866500000000, 0.287133500000000, 0.030951790000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.287133500000000, 0.712866500000000, 0.969048210000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.079419340000000, 0.289474660000000, 0.973261520000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.287133500000000, 0.712866500000000, 0.530951790000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.710525340000000, 0.920580660000000, 0.526738480000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.976587130000000, 0.023412870000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.920580660000000, 0.710525340000000, 0.473261520000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.143786723821238, -0.083308227704679, 0.000000000000000 ] # a* - [ 0.143786723821238, 0.083308227704679, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140110999296307 ] # c*unit_cell: lattice: - [ 6.954745010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.003616299999999, 0.000000000000000 ] # b - 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