# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05d7c63e-fbee-45c3-ba58-e0e79853d51e/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 Na6Sn2B4SO16 / Fd-3 (203) / materials id 780239](https://mdr.nims.go.jp/datasets/1e3db237-c7e9-4e46-9ae6-a535bf6c3013) ## 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: "Fd-3" number: 203 Hall_symbol: "F 2 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Na # 9 coordinates: [ 0.464013190000000, 0.035986810000000, 0.464013190000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.035986810000000, 0.464013190000000, 0.035986810000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.785986810000000, 0.785986810000000, 0.214013190000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.464013190000000, 0.035986810000000, 0.035986810000000 ] mass: 22.989769 - symbol: Sn # 13 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 118.710000 - symbol: Sn # 15 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 118.710000 - symbol: Sn # 16 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 118.710000 - symbol: B # 17 coordinates: [ 0.771619130000000, 0.409460290000000, 0.409460290000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.409460290000000, 0.409460290000000, 0.409460290000000 ] mass: 10.811000 - 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symbol: O # 49 coordinates: [ 0.817953030000000, 0.474287590000000, 0.716704510000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.188818510000000, 0.188818510000000, 0.188818510000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.188818510000000, 0.433544470000000, 0.188818510000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.716704510000000, 0.991054870000000, 0.817953030000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.817953030000000, 0.716704510000000, 0.991054870000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.188818510000000, 0.188818510000000, 0.433544470000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.474287590000000, 0.991054870000000, 0.716704510000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.474287590000000, 0.817953030000000, 0.991054870000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.775712410000000, 0.533295490000000, 0.432046970000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.533295490000000, 0.775712410000000, 0.258945130000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.070992511236395, 0.070992511236395, 0.070992511236395 ] # a* - [ 0.070992511236395, -0.070992511236395, 0.070992511236395 ] # b* - [ 0.070992511236395, 0.070992511236395, -0.070992511236395 ] # c*unit_cell: lattice: - [ 14.085992770000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.085992770000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.085992770000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.714013190000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.964013190000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.714013190000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.785986810000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.035986810000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.464013190000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.785986810000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.214013190000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.750000000000000, 0.464013190000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.535986810000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.285986810000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.535986810000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.714013190000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.464013190000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.214013190000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.285986810000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.535986810000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.464013190000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.785986810000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.714013190000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 21 coordinates: [ 0.750000000000000, 0.964013190000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.035986810000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785986810000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 24 coordinates: [ 0.535986810000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 25 coordinates: [ 0.214013190000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.464013190000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.714013190000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.785986810000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.535986810000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.964013190000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 31 coordinates: [ 0.285986810000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.714013190000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 33 coordinates: [ 0.250000000000000, 0.464013190000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 34 coordinates: [ 0.250000000000000, 0.535986810000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.785986810000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 36 coordinates: [ 0.035986810000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 37 coordinates: [ 0.214013190000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.964013190000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 39 coordinates: [ 0.000000000000000, 0.214013190000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 40 coordinates: [ 0.000000000000000, 0.285986810000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.035986810000000 ] mass: 22.989769 reduced_to: 5 - 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