# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7c120635-be0e-4204-a875-62b01b6a59f8/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 TlPF6 / R-3m (166) / materials id 675283](https://mdr.nims.go.jp/datasets/a2779433-5a05-455f-bc16-da448fc263f6) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.675860966666670, 1.544909049999998, 4.835214313333328 ] # a - [ -2.675860963333331, 1.544909049999998, 4.835214313333328 ] # b - [ -0.000000003333331, -3.089818100000001, 4.835214313333328 ] # c points: - symbol: Tl # 1 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 204.383300 - symbol: P # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: F # 3 coordinates: [ 0.647782290000000, 0.078851810000001, 0.078851830000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.078851830000000, 0.078851810000001, 0.647782290000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.078851830000000, 0.647782270000001, 0.078851830000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.921148180000000, 0.352217730000000, 0.921148180000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.921148180000000, 0.921148190000000, 0.352217720000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.352217720000000, 0.921148190000000, 0.921148180000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.186855747193128, 0.107881215632234, 0.068938688490839 ] # a* - [ -0.186855747193128, 0.107881216035399, 0.068938688490839 ] # b* - [ 0.000000000000000, -0.215762431667633, 0.068938688490839 ] # c*unit_cell: lattice: - [ 5.351721930000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.675860960000000, 4.634727150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.505642940000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 204.383300 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 30.973762 reduced_to: 4 - 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