# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ac5ac9f-7618-480d-b4b4-320e6fe48124/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 Na2ThF6 / C2/c (15) / materials id 676074](https://mdr.nims.go.jp/datasets/8901c2ef-a461-45bf-b49a-697e2c99df7e) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"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, 2 ]primitive_cell: lattice: - [ 3.396542595000000, -5.831001445000000, 0.015068365000000 ] # a - [ 3.396542595000000, 5.831001445000000, 0.015068365000000 ] # b - [ -2.261609130000000, 0.000000000000000, 6.492317040000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.919750120000000, 0.080249880000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.239893440000000, 0.760106560000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.080249880000000, 0.919750120000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.760106560000000, 0.239893440000000, 0.250000000000000 ] mass: 22.989769 - symbol: Th # 5 coordinates: [ 0.593166200000000, 0.406833800000000, 0.750000000000000 ] mass: 232.038060 - symbol: Th # 6 coordinates: [ 0.406833800000000, 0.593166200000000, 0.250000000000000 ] mass: 232.038060 - symbol: F # 7 coordinates: [ 0.315944160000000, 0.474855320000000, 0.884899030000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.929796880000000, 0.770909600000000, 0.870908740000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.770909600000000, 0.929796880000000, 0.370908740000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.629389470000000, 0.133588190000000, 0.872833690000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.070203120000000, 0.229090400000000, 0.129091260000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.474855320000000, 0.315944160000000, 0.384899030000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.684055840000000, 0.525144680000000, 0.115100970000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.133588190000000, 0.629389470000000, 0.372833690000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.525144680000000, 0.684055840000000, 0.615100970000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.370610530000000, 0.866411810000000, 0.127166310000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.229090400000000, 0.070203120000000, 0.629091260000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.866411810000000, 0.370610530000000, 0.627166310000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.146981369349778, -0.085748563898701, 0.051201197479007 ] # a* - [ 0.146981369349778, 0.085748563898701, 0.051201197479007 ] # b* - [ -0.000682273803918, 0.000000000000000, 0.153790543065638 ] # c*unit_cell: lattice: - [ 6.793085190000000, 0.000000000000000, 0.030136730000000 ] # a - [ 0.000000000000000, 11.662002890000000, 0.000000000000000 ] # b - [ -2.261609130000000, 0.000000000000000, 6.492317040000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.580249880000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.260106560000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.419750120000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.239893440000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.080249880000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - 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