# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c43ad59d-034b-4f69-b0ab-9defd1698432/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 RbCu3S2 / C2/m (12) / materials id 10985](https://mdr.nims.go.jp/datasets/1945fa41-e2c1-45b1-a6e3-7d2c021a8949) ## 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: "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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Cu # 9 coordinates: [ 0.311031020000000, 0.311031020000000, 0.570498740000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.410068430000000, 0.410068430000000, 0.367317720000000 ] mass: 63.546000 - symbol: Rb # 11 coordinates: [ 0.137758320000000, 0.137758320000000, 0.045407980000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.862241680000000, 0.862241680000000, 0.954592020000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.069278794622503, -0.260884917727658, 0.028027363202932 ] # a* - [ 0.069278794622503, 0.260884917727658, 0.028027363202932 ] # b* - [ -0.000552262108484, 0.000000000000000, 0.128921253622694 ] # c*unit_cell: lattice: - [ 14.409459450000000, 0.000000000000000, 0.061726040000000 ] # a - [ 0.000000000000000, 3.833107750000000, 0.000000000000000 ] # b - [ -3.132603370000000, 0.000000000000000, 7.743253760000000 ] # c points: - symbol: S # 1 coordinates: [ 0.689759530000000, 0.500000000000000, 0.674466250000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: Cu # 20 coordinates: [ 0.410068430000000, 0.000000000000000, 0.367317720000000 ] mass: 63.546000 reduced_to: 14 - symbol: Rb # 21 coordinates: [ 0.637758320000000, 0.500000000000000, 0.045407980000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.862241680000000, 0.000000000000000, 0.954592020000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.137758320000000, 0.000000000000000, 0.045407980000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 24 coordinates: [ 0.362241680000000, 0.500000000000000, 0.954592020000000 ] mass: 85.467800 reduced_to: 22supercell: lattice: - [ 14.409459450000000, 0.000000000000000, 0.061726040000000 ] # a - [ 0.000000000000000, 11.499323250000000, 0.000000000000000 ] # b - [ -6.265206740000000, 0.000000000000000, 15.486507520000000 ] # c points: - symbol: S # 1 coordinates: [ 0.689759530000000, 0.166666666666667, 0.337233125000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.689759530000000, 0.500000000000000, 0.337233125000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: Cu # 75 coordinates: [ 0.811031020000000, 0.833333333333333, 0.285249370000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.811031020000000, 0.166666666666667, 0.785249370000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.811031020000000, 0.500000000000000, 0.785249370000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.811031020000000, 0.833333333333333, 0.785249370000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.910068430000000, 0.166666666666667, 0.183658860000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 80 coordinates: [ 0.910068430000000, 0.500000000000000, 0.183658860000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 81 coordinates: [ 0.910068430000000, 0.833333333333333, 0.183658860000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 82 coordinates: [ 0.910068430000000, 0.166666666666667, 0.683658860000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 83 coordinates: [ 0.910068430000000, 0.500000000000000, 0.683658860000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 84 coordinates: [ 0.910068430000000, 0.833333333333333, 0.683658860000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 85 coordinates: [ 0.089931570000000, 0.166666666666667, 0.316341140000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 86 coordinates: [ 0.089931570000000, 0.500000000000000, 0.316341140000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 87 coordinates: [ 0.089931570000000, 0.833333333333333, 0.316341140000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 88 coordinates: [ 0.089931570000000, 0.166666666666667, 0.816341140000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 89 coordinates: [ 0.089931570000000, 0.500000000000000, 0.816341140000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 90 coordinates: [ 0.089931570000000, 0.833333333333333, 0.816341140000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 91 coordinates: [ 0.188968980000000, 0.166666666666667, 0.214750630000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 92 coordinates: [ 0.188968980000000, 0.500000000000000, 0.214750630000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 93 coordinates: [ 0.188968980000000, 0.833333333333333, 0.214750630000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 94 coordinates: [ 0.188968980000000, 0.166666666666667, 0.714750630000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 95 coordinates: [ 0.188968980000000, 0.500000000000000, 0.714750630000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 96 coordinates: [ 0.188968980000000, 0.833333333333333, 0.714750630000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 97 coordinates: [ 0.439514340000000, 0.166666666666667, 0.296405645000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 98 coordinates: [ 0.439514340000000, 0.500000000000000, 0.296405645000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 99 coordinates: [ 0.439514340000000, 0.833333333333333, 0.296405645000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 100 coordinates: [ 0.439514340000000, 0.166666666666667, 0.796405645000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 101 coordinates: [ 0.439514340000000, 0.500000000000000, 0.796405645000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 102 coordinates: [ 0.439514340000000, 0.833333333333333, 0.796405645000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 103 coordinates: [ 0.060485660000000, 0.000000000000000, 0.203594355000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 104 coordinates: [ 0.060485660000000, 0.333333333333333, 0.203594355000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 105 coordinates: [ 0.060485660000000, 0.666666666666667, 0.203594355000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 106 coordinates: [ 0.060485660000000, 0.000000000000000, 0.703594355000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 107 coordinates: [ 0.060485660000000, 0.333333333333333, 0.703594355000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 108 coordinates: [ 0.060485660000000, 0.666666666666667, 0.703594355000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 109 coordinates: [ 0.311031020000000, 0.000000000000000, 0.285249370000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 110 coordinates: [ 0.311031020000000, 0.333333333333333, 0.285249370000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 111 coordinates: [ 0.311031020000000, 0.666666666666667, 0.285249370000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 112 coordinates: [ 0.311031020000000, 0.000000000000000, 0.785249370000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 113 coordinates: [ 0.311031020000000, 0.333333333333333, 0.785249370000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 114 coordinates: [ 0.311031020000000, 0.666666666666667, 0.785249370000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 115 coordinates: [ 0.410068430000000, 0.000000000000000, 0.183658860000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 116 coordinates: [ 0.410068430000000, 0.333333333333333, 0.183658860000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 117 coordinates: [ 0.410068430000000, 0.666666666666667, 0.183658860000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 118 coordinates: [ 0.410068430000000, 0.000000000000000, 0.683658860000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 119 coordinates: [ 0.410068430000000, 0.333333333333333, 0.683658860000000 ] mass: 63.546000 reduced_to: 79 - 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