# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07a83fdb-2d4d-47fd-bc8e-f80ac7d14904/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 TlAuCl4 / C2/c (15) / materials id 28368](https://mdr.nims.go.jp/datasets/cafff2d2-2b9c-4342-b232-cc13795688e2) ## 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/c" number: 15 Hall_symbol: "-C 2yc"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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.941922685000000, -2.854204510000000, 0.032903475000000 ] # a - [ 5.941922685000000, 2.854204510000000, 0.032903475000000 ] # b - [ -1.855309780000000, 0.000000000000000, 9.561252720000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.720542220000000, 0.814481660000000, 0.847065380000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.185518340000000, 0.279457780000000, 0.652934620000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.279457780000000, 0.185518340000000, 0.152934620000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.814481660000000, 0.720542220000000, 0.347065380000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.309920660000000, 0.802233080000000, 0.428516680000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.197766920000000, 0.690079340000000, 0.071483320000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.690079340000000, 0.197766920000000, 0.571483320000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.802233080000000, 0.309920660000000, 0.928516680000000 ] mass: 35.453000 - symbol: Au # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Tl # 11 coordinates: [ 0.235941070000000, 0.764058930000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 12 coordinates: [ 0.764058930000000, 0.235941070000000, 0.250000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.084057524946944, -0.175180159041932, 0.016310911622537 ] # a* - [ 0.084057524946944, 0.175180159041932, 0.016310911622537 ] # b* - [ -0.000578540229330, -0.000000000000000, 0.104476542761480 ] # c*unit_cell: lattice: - [ 11.883845370000000, 0.000000000000000, 0.065806950000000 ] # a - [ 0.000000000000000, 5.708409020000000, 0.000000000000000 ] # b - [ -1.855309780000000, 0.000000000000000, 9.561252720000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.267511940000000, 0.546969720000000, 0.847065380000000 ] mass: 35.453000 reduced_to: 1 - 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symbol: Au # 102 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 104 coordinates: [ 0.250000000000000, 0.583333333333333, 0.250000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 105 coordinates: [ 0.250000000000000, 0.916666666666667, 0.250000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 106 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 107 coordinates: [ 0.250000000000000, 0.583333333333333, 0.750000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 108 coordinates: [ 0.250000000000000, 0.916666666666667, 0.750000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 109 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 110 coordinates: [ 0.750000000000000, 0.583333333333333, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 111 coordinates: [ 0.750000000000000, 0.916666666666667, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 112 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 113 coordinates: [ 0.750000000000000, 0.583333333333333, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 114 coordinates: [ 0.750000000000000, 0.916666666666667, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 115 coordinates: [ 0.750000000000000, 0.083333333333333, 0.250000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 116 coordinates: [ 0.750000000000000, 0.416666666666667, 0.250000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 117 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 118 coordinates: [ 0.750000000000000, 0.083333333333333, 0.750000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 119 coordinates: [ 0.750000000000000, 0.416666666666667, 0.750000000000000 ] mass: 196.966569 reduced_to: 103 - 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