# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4d25a952-667c-4ba0-8d7e-088de004bb34/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 Na3Sr3GaAs4 / P6_3mc (186) / materials id 10097](https://mdr.nims.go.jp/datasets/c3a44a98-248d-4bbc-820b-8af6abd2a945) ## 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: - [ 9.551994170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.775997090000000, 8.272269600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.458942360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.136292140000000, 0.863707860000000, 0.171163400000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.272584280000000, 0.136292140000000, 0.671163400000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.863707860000000, 0.727415720000000, 0.671163400000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.727415720000000, 0.863707860000000, 0.171163400000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.863707860000000, 0.136292140000000, 0.671163400000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.136292140000000, 0.272584280000000, 0.171163400000000 ] mass: 22.989769 - symbol: Ga # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.371846970000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.871846970000000 ] mass: 69.723000 - symbol: As # 9 coordinates: [ 0.811034070000000, 0.188965930000000, 0.277491940000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.188965930000000, 0.377931880000000, 0.777491940000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.811034070000000, 0.622068120000000, 0.277491940000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.716588810000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.622068120000000, 0.811034070000000, 0.777491940000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.216588810000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.188965930000000, 0.811034070000000, 0.777491940000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.377931880000000, 0.188965930000000, 0.277491940000000 ] mass: 74.921600 - symbol: Sr # 17 coordinates: [ 0.956430150000000, 0.478215070000000, 0.998899400000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.521784930000000, 0.043569850000000, 0.998899400000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.478215070000000, 0.956430150000000, 0.498899400000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.043569850000000, 0.521784930000000, 0.498899400000000 ] mass: 87.620000 - symbol: Sr # 21 coordinates: [ 0.521784930000000, 0.478215070000000, 0.998899400000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.478215070000000, 0.521784930000000, 0.498899400000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.104690181149891, 0.060442904390284, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.120885808654012, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134067264732154 ] # c*unit_cell: lattice: - [ 9.551994170000000, 0.000000000000000, -0.000000000000000 ] # a - [ -4.775997090000000, 8.272269600000000, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 7.458942360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.136292140000000, 0.863707860000000, 0.171163400000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.272584280000000, 0.136292140000000, 0.671163400000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.863707860000000, 0.727415720000000, 0.671163400000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.727415720000000, 0.863707860000000, 0.171163400000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.863707860000000, 0.136292140000000, 0.671163400000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.136292140000000, 0.272584280000000, 0.171163400000000 ] mass: 22.989769 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.371846970000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.871846970000000 ] mass: 69.723000 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.811034070000000, 0.188965930000000, 0.277491940000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.188965930000000, 0.377931880000000, 0.777491940000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.811034070000000, 0.622068120000000, 0.277491940000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.716588810000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.622068120000000, 0.811034070000000, 0.777491940000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.216588810000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.188965930000000, 0.811034070000000, 0.777491940000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.377931880000000, 0.188965930000000, 0.277491940000000 ] mass: 74.921600 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.956430150000000, 0.478215070000000, 0.998899400000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.521784930000000, 0.043569850000000, 0.998899400000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.478215070000000, 0.956430150000000, 0.498899400000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.043569850000000, 0.521784930000000, 0.498899400000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.521784930000000, 0.478215070000000, 0.998899400000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.478215070000000, 0.521784930000000, 0.498899400000000 ] mass: 87.620000 reduced_to: 22supercell: lattice: - [ 9.551994170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.775997090000000, 8.272269600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.917884720000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.136292140000000, 0.863707860000000, 0.085581700000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.136292140000000, 0.863707860000000, 0.585581700000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.272584280000000, 0.136292140000000, 0.335581700000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.272584280000000, 0.136292140000000, 0.835581700000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.863707860000000, 0.727415720000000, 0.335581700000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.863707860000000, 0.727415720000000, 0.835581700000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.727415720000000, 0.863707860000000, 0.085581700000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.727415720000000, 0.863707860000000, 0.585581700000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.863707860000000, 0.136292140000000, 0.335581700000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.863707860000000, 0.136292140000000, 0.835581700000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.136292140000000, 0.272584280000000, 0.085581700000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.136292140000000, 0.272584280000000, 0.585581700000000 ] mass: 22.989769 reduced_to: 11 - symbol: Ga # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.185923485000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.685923485000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.435923485000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.935923485000000 ] mass: 69.723000 reduced_to: 15 - symbol: As # 17 coordinates: [ 0.811034070000000, 0.188965930000000, 0.138745970000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.811034070000000, 0.188965930000000, 0.638745970000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.188965930000000, 0.377931880000000, 0.388745970000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.188965930000000, 0.377931880000000, 0.888745970000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 21 coordinates: [ 0.811034070000000, 0.622068120000000, 0.138745970000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.811034070000000, 0.622068120000000, 0.638745970000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.358294405000000 ] mass: 74.921600 reduced_to: 23 - 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symbol: Sr # 33 coordinates: [ 0.956430150000000, 0.478215070000000, 0.499449700000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.956430150000000, 0.478215070000000, 0.999449700000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.521784930000000, 0.043569850000000, 0.499449700000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.521784930000000, 0.043569850000000, 0.999449700000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 37 coordinates: [ 0.478215070000000, 0.956430150000000, 0.249449700000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.478215070000000, 0.956430150000000, 0.749449700000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.043569850000000, 0.521784930000000, 0.249449700000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 40 coordinates: [ 0.043569850000000, 0.521784930000000, 0.749449700000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 41 coordinates: [ 0.521784930000000, 0.478215070000000, 0.499449700000000 ] mass: 87.620000 reduced_to: 41 - 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