# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb066454-1ad8-4656-85b7-834f64b354c0/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 KAuSe5 / Ibam (72) / materials id 3257](https://mdr.nims.go.jp/datasets/85715858-c92d-434f-94d4-8d94557a7c8d) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Se # 9 coordinates: [ 0.527586630000000, 0.445622410000000, 0.665562840000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.972413370000000, 0.637976210000000, 0.918035780000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.719940430000000, 0.054377590000000, 0.081964220000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.780059570000000, 0.862023790000000, 0.334437160000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.284067230000000, 0.377598120000000, 0.427347110000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.215932770000000, 0.643279880000000, 0.093530890000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.549748990000000, 0.122401880000000, 0.906469110000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.950251010000000, 0.856720120000000, 0.572652890000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.715932770000000, 0.622401880000000, 0.572652890000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.784067230000000, 0.356720120000000, 0.906469110000000 ] mass: 78.960000 - 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[ -0.000000000000000, 0.090485311835124, 0.061190806404915 ] # a* - [ 0.113017882137993, 0.000000000000000, 0.061190806404915 ] # b* - [ 0.113017882137993, 0.090485311835124, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.848157309999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.051517420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.342324260000002 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - 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