# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1c28a457-5886-40ff-97cb-adaf2b8d8d8f/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 Hg3(SeBr)2 / C2/m (12) / materials id 31075](https://mdr.nims.go.jp/datasets/734c29f0-068f-4123-8596-8f0839af7aee) ## 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/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.823866154999999, -4.628307765000000, -0.015161795000000 ] # a - [ 8.823866154999999, 4.628307765000000, -0.015161795000000 ] # b - [ -0.118328040000000, 0.000000000000000, 9.844766840000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.789915520000000, 0.249530500000000, 0.254618950000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.249530500000000, 0.789915520000000, 0.254618950000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.210084480000000, 0.750469500000000, 0.745381050000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.494848330000000, 0.033885430000000, 0.745271790000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.966114570000000, 0.505151670000000, 0.254728210000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.505151670000000, 0.966114570000000, 0.254728210000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.033885430000000, 0.494848330000000, 0.745271790000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.750469500000000, 0.210084480000000, 0.745381050000000 ] mass: 78.960000 - symbol: Br # 9 coordinates: [ 0.377412240000000, 0.377412240000000, 0.017481930000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.872313520000000, 0.872313520000000, 0.022458470000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.127686480000000, 0.127686480000000, 0.977541530000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.883644220000000, 0.883644220000000, 0.497457160000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.116355780000000, 0.116355780000000, 0.502542840000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.624174840000000, 0.624174840000000, 0.527379800000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.375825160000000, 0.375825160000000, 0.472620200000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.622587760000000, 0.622587760000000, 0.982518070000000 ] mass: 79.904000 - symbol: Hg # 17 coordinates: [ 0.896409370000000, 0.347713570000000, 0.701673270000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.652286430000000, 0.103590630000000, 0.298326730000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.103590630000000, 0.652286430000000, 0.298326730000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.347713570000000, 0.896409370000000, 0.701673270000000 ] mass: 200.590000 - symbol: Hg # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 23 coordinates: [ 0.765061490000000, 0.234938510000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 24 coordinates: [ 0.234938510000000, 0.765061490000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 25 coordinates: [ 0.530240160000000, 0.530240160000000, 0.271757550000000 ] mass: 200.590000 - symbol: Hg # 26 coordinates: [ 0.469759840000000, 0.469759840000000, 0.728242450000000 ] mass: 200.590000 - symbol: Hg # 27 coordinates: [ 0.227185490000000, 0.227185490000000, 0.289589010000000 ] mass: 200.590000 - symbol: Hg # 28 coordinates: [ 0.772814510000000, 0.772814510000000, 0.710410990000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.056665674400690, -0.108030845265105, 0.000681086540300 ] # a* - [ 0.056665674400690, 0.108030845265105, 0.000681086540300 ] # b* - [ 0.000174540109027, 0.000000000000000, 0.101578906767588 ] # c*unit_cell: lattice: - [ 17.647732309999999, 0.000000000000000, -0.030323590000000 ] # a - [ 0.000000000000000, 9.256615529999999, 0.000000000000000 ] # b - [ -0.118328040000000, 0.000000000000000, 9.844766840000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.019723010000000, 0.229807490000000, 0.254618950000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.019723010000000, 0.770192510000000, 0.254618950000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.480276990000000, 0.270192510000000, 0.745381050000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.264366880000000, 0.769518550000000, 0.745271790000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.235633120000000, 0.269518550000000, 0.254728210000000 ] mass: 78.960000 reduced_to: 5 - 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