# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4f782522-171a-4b3d-8963-66a0949258d1/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 C / P6/mmm (191) / materials id 990448](https://mdr.nims.go.jp/datasets/5383108b-180d-4eb0-a34f-b28ff9e430d7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6/mmm" number: 191 Hall_symbol: "-P 6 2"supercell_matrix:- [ 6, 0, 0 ]- [ 0, 6, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.461433620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.230716810000000, 2.131664050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.770732040000000 ] # c points: - symbol: C # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.406267303686215, 0.234558536557390, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.469117073114781, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.265200494066399 ] # c*unit_cell: lattice: - [ 2.461433620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.230716810000000, 2.131664050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.770732040000000 ] # c points: - symbol: C # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 2supercell: lattice: - [ 14.768601720000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.384300860000001, 12.789984300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.541464080000000 ] # c points: - symbol: C # 1 coordinates: [ 0.055555555000000, 0.111111111666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.222222221666667, 0.111111111666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.388888888333333, 0.111111111666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.555555555000000, 0.111111111666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.722222221666667, 0.111111111666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 6 coordinates: [ 0.888888888333333, 0.111111111666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 7 coordinates: [ 0.055555555000000, 0.277777778333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 8 coordinates: [ 0.222222221666667, 0.277777778333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 9 coordinates: [ 0.388888888333333, 0.277777778333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 10 coordinates: [ 0.555555555000000, 0.277777778333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 11 coordinates: [ 0.722222221666667, 0.277777778333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 12 coordinates: [ 0.888888888333333, 0.277777778333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 13 coordinates: [ 0.055555555000000, 0.444444445000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 14 coordinates: [ 0.222222221666667, 0.444444445000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 15 coordinates: [ 0.388888888333333, 0.444444445000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 16 coordinates: [ 0.555555555000000, 0.444444445000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - 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