# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40c17df4-b581-4c19-a318-f25d9287efa7/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 Na6MnTe4 / P6_3mc (186) / materials id 14782](https://mdr.nims.go.jp/datasets/52b17792-dfa9-413d-82ed-2e4197d9ae74) ## 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: - [ 9.906951820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.953475910000000, 8.579671950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.352048910000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.291802820000000, 0.145901420000000, 0.441062460000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.145901420000000, 0.854098580000000, 0.941062460000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.145901420000000, 0.291802820000000, 0.941062460000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.854098580000000, 0.708197180000000, 0.441062460000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.854098580000000, 0.145901420000000, 0.441062460000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.708197180000000, 0.854098580000000, 0.941062460000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.044135930000000, 0.522067960000000, 0.635511060000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.522067960000000, 0.477932040000000, 0.135511060000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.522067960000000, 0.044135930000000, 0.135511060000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.477932040000000, 0.955864070000000, 0.635511060000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.477932040000000, 0.522067960000000, 0.635511060000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.955864070000000, 0.477932040000000, 0.135511060000000 ] mass: 22.989769 - symbol: Mn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.758575220000000 ] mass: 54.938045 - symbol: Mn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.258575220000000 ] mass: 54.938045 - symbol: Te # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.415897730000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.915897730000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.384924860000000, 0.192462420000000, 0.856368820000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.192462420000000, 0.807537580000000, 0.356368820000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.192462420000000, 0.384924860000000, 0.356368820000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.807537580000000, 0.615075140000000, 0.856368820000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.807537580000000, 0.192462420000000, 0.856368820000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.615075140000000, 0.807537580000000, 0.356368820000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.100939221081223, 0.058277286464315, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.116554572928630, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.136016505363537 ] # c*unit_cell: lattice: - [ 9.906951820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.953475910000000, 8.579671950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.352048910000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.291802820000000, 0.145901420000000, 0.441062460000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.145901420000000, 0.854098580000000, 0.941062460000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.145901420000000, 0.291802820000000, 0.941062460000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.854098580000000, 0.708197180000000, 0.441062460000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.854098580000000, 0.145901420000000, 0.441062460000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.708197180000000, 0.854098580000000, 0.941062460000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.044135930000000, 0.522067960000000, 0.635511060000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.522067960000000, 0.477932040000000, 0.135511060000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.522067960000000, 0.044135930000000, 0.135511060000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.477932040000000, 0.955864070000000, 0.635511060000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.477932040000000, 0.522067960000000, 0.635511060000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.955864070000000, 0.477932040000000, 0.135511060000000 ] mass: 22.989769 reduced_to: 12 - symbol: Mn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.758575220000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.258575220000000 ] mass: 54.938045 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.415897730000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.915897730000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.384924860000000, 0.192462420000000, 0.856368820000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.192462420000000, 0.807537580000000, 0.356368820000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.192462420000000, 0.384924860000000, 0.356368820000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.807537580000000, 0.615075140000000, 0.856368820000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.807537580000000, 0.192462420000000, 0.856368820000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.615075140000000, 0.807537580000000, 0.356368820000000 ] mass: 127.600000 reduced_to: 22supercell: lattice: - [ 9.906951820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.953475910000000, 8.579671950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.704097819999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.291802820000000, 0.145901420000000, 0.220531230000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.291802820000000, 0.145901420000000, 0.720531230000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.145901420000000, 0.854098580000000, 0.470531230000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.145901420000000, 0.854098580000000, 0.970531230000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.145901420000000, 0.291802820000000, 0.470531230000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.145901420000000, 0.291802820000000, 0.970531230000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.854098580000000, 0.708197180000000, 0.220531230000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.854098580000000, 0.708197180000000, 0.720531230000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.854098580000000, 0.145901420000000, 0.220531230000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.854098580000000, 0.145901420000000, 0.720531230000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.708197180000000, 0.854098580000000, 0.470531230000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.708197180000000, 0.854098580000000, 0.970531230000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.044135930000000, 0.522067960000000, 0.317755530000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.044135930000000, 0.522067960000000, 0.817755530000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.522067960000000, 0.477932040000000, 0.067755530000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.522067960000000, 0.477932040000000, 0.567755530000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.522067960000000, 0.044135930000000, 0.067755530000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.522067960000000, 0.044135930000000, 0.567755530000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.477932040000000, 0.955864070000000, 0.317755530000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.477932040000000, 0.955864070000000, 0.817755530000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.477932040000000, 0.522067960000000, 0.317755530000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.477932040000000, 0.522067960000000, 0.817755530000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.955864070000000, 0.477932040000000, 0.067755530000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.955864070000000, 0.477932040000000, 0.567755530000000 ] mass: 22.989769 reduced_to: 23 - symbol: Mn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.379287610000000 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.879287610000000 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.129287610000000 ] mass: 54.938045 reduced_to: 27 - symbol: Mn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.629287610000000 ] mass: 54.938045 reduced_to: 27 - symbol: Te # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.207948865000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.707948865000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.457948865000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.957948865000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 33 coordinates: [ 0.384924860000000, 0.192462420000000, 0.428184410000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.384924860000000, 0.192462420000000, 0.928184410000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.192462420000000, 0.807537580000000, 0.178184410000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 36 coordinates: [ 0.192462420000000, 0.807537580000000, 0.678184410000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 37 coordinates: [ 0.192462420000000, 0.384924860000000, 0.178184410000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.192462420000000, 0.384924860000000, 0.678184410000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.807537580000000, 0.615075140000000, 0.428184410000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 40 coordinates: [ 0.807537580000000, 0.615075140000000, 0.928184410000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 41 coordinates: [ 0.807537580000000, 0.192462420000000, 0.428184410000000 ] mass: 127.600000 reduced_to: 41 - 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