# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4762f6a5-49c5-442d-aafe-60bb5813d6db/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 Cs(TeO3)2 / R-3m (166) / materials id 561786](https://mdr.nims.go.jp/datasets/1b5c4958-ea96-4816-9c84-608a5d65b7b0) ## 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: "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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.679203696666670, 2.124189243333331, 6.089651439999993 ] # a - [ -3.679203693333330, 2.124189243333331, 6.089651439999993 ] # b - [ -0.000000003333330, -4.248378486666669, 6.089651439999993 ] # c points: - symbol: Cs # 1 coordinates: [ 0.123793060000000, 0.123793060000000, 0.123793060000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.876206950000000, 0.876206940000001, 0.876206950000000 ] mass: 132.905452 - symbol: Te # 3 coordinates: [ 0.500000000000000, 0.999999990000001, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.499999990000001, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.499999990000001, 0.000000000000000 ] mass: 127.600000 - symbol: O # 7 coordinates: [ 0.817977210000000, 0.817977210000000, 0.426294290000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.570266940000000, 0.570266940000000, 0.170262430000000 ] mass: 15.999400 - 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[ 0.135898972019270, 0.078461307985267, 0.054737670393387 ] # a* - [ -0.135898972019270, 0.078461308198523, 0.054737670393387 ] # b* - [ -0.000000000000000, -0.156922616183791, 0.054737670393387 ] # c*unit_cell: lattice: - [ 7.358407390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.679203690000000, 6.372567730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.268954319999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.123793060000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.209540280000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.457126390000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.542873610000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.790459720000000 ] mass: 132.905452 reduced_to: 1 - 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