# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eea73872-3ffa-4d12-80d1-f825c82f86b3/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 CsTeAu / Pmma (51) / materials id 573755](https://mdr.nims.go.jp/datasets/52cb6350-3551-4b30-9872-f69cfb4fff07) ## 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: "Pmma" number: 51 Hall_symbol: "-P 2a 2a"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.001623279999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.349880760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.169036110000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.286240510000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.713759490000000 ] mass: 132.905452 - symbol: Te # 3 coordinates: [ 0.750000000000000, 0.500000000000000, 0.297700750000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.250000000000000, 0.500000000000000, 0.702299250000000 ] mass: 127.600000 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.166621587751506, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.186920053896678, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139488765945133 ] # c*unit_cell: lattice: - [ 6.001623280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.349880760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.169036110000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.286240510000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.713759490000000 ] mass: 132.905452 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.750000000000000, 0.500000000000000, 0.297700750000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.250000000000000, 0.500000000000000, 0.702299250000000 ] mass: 127.600000 reduced_to: 4 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 6supercell: lattice: - [ 18.004869839999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.049642280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.338072220000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.083333333333333, 0.000000000000000, 0.143120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.416666666666667, 0.000000000000000, 0.143120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.000000000000000, 0.143120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.083333333333333, 0.333333333333333, 0.143120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.416666666666667, 0.333333333333333, 0.143120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.333333333333333, 0.143120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.083333333333333, 0.666666666666667, 0.143120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.416666666666667, 0.666666666666667, 0.143120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.750000000000000, 0.666666666666667, 0.143120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.083333333333333, 0.000000000000000, 0.643120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.416666666666667, 0.000000000000000, 0.643120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.643120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.083333333333333, 0.333333333333333, 0.643120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.416666666666667, 0.333333333333333, 0.643120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.750000000000000, 0.333333333333333, 0.643120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.083333333333333, 0.666666666666667, 0.643120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.416666666666667, 0.666666666666667, 0.643120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.666666666666667, 0.643120255000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.356879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.583333333333333, 0.000000000000000, 0.356879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.916666666666667, 0.000000000000000, 0.356879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 22 coordinates: [ 0.250000000000000, 0.333333333333333, 0.356879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 23 coordinates: [ 0.583333333333333, 0.333333333333333, 0.356879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 24 coordinates: [ 0.916666666666667, 0.333333333333333, 0.356879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.666666666666667, 0.356879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 26 coordinates: [ 0.583333333333333, 0.666666666666667, 0.356879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 27 coordinates: [ 0.916666666666667, 0.666666666666667, 0.356879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 28 coordinates: [ 0.250000000000000, 0.000000000000000, 0.856879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 29 coordinates: [ 0.583333333333333, 0.000000000000000, 0.856879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 30 coordinates: [ 0.916666666666667, 0.000000000000000, 0.856879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.333333333333333, 0.856879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 32 coordinates: [ 0.583333333333333, 0.333333333333333, 0.856879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 33 coordinates: [ 0.916666666666667, 0.333333333333333, 0.856879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 34 coordinates: [ 0.250000000000000, 0.666666666666667, 0.856879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 35 coordinates: [ 0.583333333333333, 0.666666666666667, 0.856879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 36 coordinates: [ 0.916666666666667, 0.666666666666667, 0.856879745000000 ] mass: 132.905452 reduced_to: 19 - symbol: Te # 37 coordinates: [ 0.250000000000000, 0.166666666666667, 0.148850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.583333333333333, 0.166666666666667, 0.148850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.916666666666667, 0.166666666666667, 0.148850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.250000000000000, 0.500000000000000, 0.148850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.583333333333333, 0.500000000000000, 0.148850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.916666666666667, 0.500000000000000, 0.148850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.250000000000000, 0.833333333333333, 0.148850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.583333333333333, 0.833333333333333, 0.148850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.916666666666667, 0.833333333333333, 0.148850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.250000000000000, 0.166666666666667, 0.648850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 47 coordinates: [ 0.583333333333333, 0.166666666666667, 0.648850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 48 coordinates: [ 0.916666666666667, 0.166666666666667, 0.648850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 49 coordinates: [ 0.250000000000000, 0.500000000000000, 0.648850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 50 coordinates: [ 0.583333333333333, 0.500000000000000, 0.648850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 51 coordinates: [ 0.916666666666667, 0.500000000000000, 0.648850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 52 coordinates: [ 0.250000000000000, 0.833333333333333, 0.648850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 53 coordinates: [ 0.583333333333333, 0.833333333333333, 0.648850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 54 coordinates: [ 0.916666666666667, 0.833333333333333, 0.648850375000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 55 coordinates: [ 0.083333333333333, 0.166666666666667, 0.351149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.416666666666667, 0.166666666666667, 0.351149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.750000000000000, 0.166666666666667, 0.351149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.083333333333333, 0.500000000000000, 0.351149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.416666666666667, 0.500000000000000, 0.351149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.351149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.083333333333333, 0.833333333333333, 0.351149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.416666666666667, 0.833333333333333, 0.351149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 63 coordinates: [ 0.750000000000000, 0.833333333333333, 0.351149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.083333333333333, 0.166666666666667, 0.851149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 65 coordinates: [ 0.416666666666667, 0.166666666666667, 0.851149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 66 coordinates: [ 0.750000000000000, 0.166666666666667, 0.851149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 67 coordinates: [ 0.083333333333333, 0.500000000000000, 0.851149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 68 coordinates: [ 0.416666666666667, 0.500000000000000, 0.851149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 69 coordinates: [ 0.750000000000000, 0.500000000000000, 0.851149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 70 coordinates: [ 0.083333333333333, 0.833333333333333, 0.851149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 71 coordinates: [ 0.416666666666667, 0.833333333333333, 0.851149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 72 coordinates: [ 0.750000000000000, 0.833333333333333, 0.851149625000000 ] mass: 127.600000 reduced_to: 55 - symbol: Au # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 196.966569 reduced_to: 73 - 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symbol: Au # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 196.966569 reduced_to: 91born_effective_charge:- # 1 (Cs) - [ 1.377657860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.496174030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.312680070000000 ]- # 2 (Cs) - [ 1.377657860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.496174030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.312680070000000 ]- # 3 (Te) - [ -2.167590970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.916624340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.186183300000000 ]- # 4 (Te) - [ -2.167590970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.916624340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.186183300000000 ]- # 5 (Au) - [ 0.789933110000000, 0.000000000000000, -1.845935790000000 ] - 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