# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a976ea0-3cce-4053-a417-b8eda6bc954b/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 Hf3Tl2(CuSe4)2 / C2/m (12) / materials id 570700](https://mdr.nims.go.jp/datasets/d15a8b0b-b803-44f6-be13-344e05bd04e1) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.233138845000000, -1.882317250000000, 0.036041440000000 ] # a - [ 7.233138845000000, 1.882317250000000, 0.036041440000000 ] # b - [ -5.794763520000000, 0.000000000000000, 12.914238839999999 ] # c points: - symbol: Hf # 1 coordinates: [ 0.658979760000000, 0.658979760000000, 0.378584180000000 ] mass: 178.490000 - symbol: Hf # 2 coordinates: [ 0.341020240000000, 0.341020240000000, 0.621415820000000 ] mass: 178.490000 - symbol: Hf # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: Tl # 4 coordinates: [ 0.339432480000000, 0.339432480000000, 0.203505690000000 ] mass: 204.383300 - symbol: Tl # 5 coordinates: [ 0.660567520000000, 0.660567520000000, 0.796494310000000 ] mass: 204.383300 - symbol: Cu # 6 coordinates: [ 0.046631390000000, 0.046631390000000, 0.197088220000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.953368610000000, 0.953368610000000, 0.802911780000000 ] mass: 63.546000 - symbol: Se # 8 coordinates: [ 0.892153090000000, 0.892153090000000, 0.043912140000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.021412330000000, 0.021412330000000, 0.354586750000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.978587670000000, 0.978587670000000, 0.645413250000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.698110610000000, 0.698110610000000, 0.580082170000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.301889390000000, 0.301889390000000, 0.419917830000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.350137710000000, 0.350137710000000, 0.811614080000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.649862290000000, 0.649862290000000, 0.188385920000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.107846910000000, 0.107846910000000, 0.956087860000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.068972071561736, -0.265630036594522, 0.030948540532396 ] # a* - [ 0.068972071561736, 0.265630036594522, 0.030948540532396 ] # b* - [ -0.000384978597603, 0.000000000000000, 0.077261165170353 ] # c*unit_cell: lattice: - [ 14.466277690000000, 0.000000000000000, 0.072082880000000 ] # a - [ 0.000000000000000, 3.764634500000000, 0.000000000000000 ] # b - [ -5.794763520000000, 0.000000000000000, 12.914238839999999 ] # c points: - symbol: Hf # 1 coordinates: [ 0.158979760000000, 0.500000000000000, 0.378584180000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.841020240000000, 0.500000000000000, 0.621415820000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 4 coordinates: [ 0.658979760000000, 0.000000000000000, 0.378584180000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 5 coordinates: [ 0.341020240000000, 0.000000000000000, 0.621415820000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Tl # 7 coordinates: [ 0.839432480000000, 0.500000000000000, 0.203505690000000 ] mass: 204.383300 reduced_to: 7 - symbol: Tl # 8 coordinates: [ 0.160567520000000, 0.500000000000000, 0.796494310000000 ] mass: 204.383300 reduced_to: 8 - symbol: Tl # 9 coordinates: [ 0.339432480000000, 0.000000000000000, 0.203505690000000 ] mass: 204.383300 reduced_to: 7 - symbol: Tl # 10 coordinates: [ 0.660567520000000, 0.000000000000000, 0.796494310000000 ] mass: 204.383300 reduced_to: 8 - symbol: Cu # 11 coordinates: [ 0.046631390000000, 0.000000000000000, 0.197088220000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.953368610000000, 0.000000000000000, 0.802911780000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.546631390000000, 0.500000000000000, 0.197088220000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 14 coordinates: [ 0.453368610000000, 0.500000000000000, 0.802911780000000 ] mass: 63.546000 reduced_to: 12 - symbol: Se # 15 coordinates: [ 0.892153090000000, 0.000000000000000, 0.043912140000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.021412330000000, 0.000000000000000, 0.354586750000000 ] mass: 78.960000 reduced_to: 16 - 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symbol: Se # 26 coordinates: [ 0.698110610000000, 0.000000000000000, 0.580082170000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 27 coordinates: [ 0.301889390000000, 0.000000000000000, 0.419917830000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 28 coordinates: [ 0.850137710000000, 0.500000000000000, 0.811614080000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 29 coordinates: [ 0.149862290000000, 0.500000000000000, 0.188385920000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 30 coordinates: [ 0.607846910000000, 0.500000000000000, 0.956087860000000 ] mass: 78.960000 reduced_to: 22supercell: lattice: - [ 14.466277690000000, 0.000000000000000, 0.072082880000000 ] # a - [ 0.000000000000000, 15.058538000000000, 0.000000000000000 ] # b - [ -5.794763520000000, 0.000000000000000, 12.914238839999999 ] # c points: - symbol: Hf # 1 coordinates: [ 0.158979760000000, 0.125000000000000, 0.378584180000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.158979760000000, 0.375000000000000, 0.378584180000000 ] mass: 178.490000 reduced_to: 1 - 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symbol: Tl # 39 coordinates: [ 0.660567520000000, 0.500000000000000, 0.796494310000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 40 coordinates: [ 0.660567520000000, 0.750000000000000, 0.796494310000000 ] mass: 204.383300 reduced_to: 29 - symbol: Cu # 41 coordinates: [ 0.046631390000000, 0.000000000000000, 0.197088220000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.046631390000000, 0.250000000000000, 0.197088220000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.046631390000000, 0.500000000000000, 0.197088220000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.046631390000000, 0.750000000000000, 0.197088220000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.953368610000000, 0.000000000000000, 0.802911780000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.953368610000000, 0.250000000000000, 0.802911780000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.953368610000000, 0.500000000000000, 0.802911780000000 ] mass: 63.546000 reduced_to: 45 - 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