# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf1dff80-ad30-4007-855d-d5172b09269c/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 Na6MnS4 / P6_3mc (186) / materials id 5055](https://mdr.nims.go.jp/datasets/101174da-1745-4f5c-a428-1c298f46f0ad) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.868562259999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.434281130000000, 7.680400210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.753245000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.529941300000000, 0.059882580000000, 0.362347470000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.470058700000000, 0.529941300000000, 0.862347470000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.139236060000000, 0.860763940000000, 0.543085630000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.278472130000000, 0.139236060000000, 0.043085630000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.860763940000000, 0.721527870000000, 0.043085630000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.139236060000000, 0.278472130000000, 0.543085630000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.721527870000000, 0.860763940000000, 0.543085630000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.860763940000000, 0.139236060000000, 0.043085630000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.529941300000000, 0.470058700000000, 0.362347470000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.940117420000000, 0.470058700000000, 0.362347470000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.470058700000000, 0.940117420000000, 0.862347470000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.059882580000000, 0.529941300000000, 0.862347470000000 ] mass: 22.989769 - symbol: S # 13 coordinates: [ 0.197146980000000, 0.394293970000000, 0.149117700000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.605706030000000, 0.802853020000000, 0.149117700000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.574867140000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.074867140000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.197146980000000, 0.802853020000000, 0.149117700000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.802853020000000, 0.197146980000000, 0.649117700000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.802853020000000, 0.605706030000000, 0.649117700000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.394293970000000, 0.197146980000000, 0.649117700000000 ] mass: 32.065000 - symbol: Mn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.748980460000000 ] mass: 54.938045 - symbol: Mn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.248980460000000 ] mass: 54.938045 reciprocal_lattice: # without 2pi - [ 0.112757848530907, 0.065100774221243, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.130201548442487, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.148076961519980 ] # c*unit_cell: lattice: - [ 8.868562259999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.434281130000000, 7.680400210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.753245000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.529941300000000, 0.059882580000000, 0.362347470000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.470058700000000, 0.529941300000000, 0.862347470000000 ] mass: 22.989769 reduced_to: 2 - 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symbol: Na # 12 coordinates: [ 0.059882580000000, 0.529941300000000, 0.862347470000000 ] mass: 22.989769 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.197146980000000, 0.394293970000000, 0.149117700000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.605706030000000, 0.802853020000000, 0.149117700000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.574867140000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.074867140000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.197146980000000, 0.802853020000000, 0.149117700000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.802853020000000, 0.197146980000000, 0.649117700000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.802853020000000, 0.605706030000000, 0.649117700000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.394293970000000, 0.197146980000000, 0.649117700000000 ] mass: 32.065000 reduced_to: 20 - symbol: Mn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.748980460000000 ] mass: 54.938045 reduced_to: 21 - symbol: Mn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.248980460000000 ] mass: 54.938045 reduced_to: 22supercell: lattice: - [ 8.868562259999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.434281130000000, 7.680400210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.506489999999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.529941300000000, 0.059882580000000, 0.181173735000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.529941300000000, 0.059882580000000, 0.681173735000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.470058700000000, 0.529941300000000, 0.431173735000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.470058700000000, 0.529941300000000, 0.931173735000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.139236060000000, 0.860763940000000, 0.271542815000000 ] mass: 22.989769 reduced_to: 5 - 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