# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/99c7cb4e-d032-4105-902e-746d47d44360/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 ScAuO2 / P6_3/mmc (194) / materials id 11023](https://mdr.nims.go.jp/datasets/cd264468-7fab-4200-a9d4-cd8af43eabf0) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.220560410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.610280200000000, 2.789087130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.105450210000001 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.417614020000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.917614020000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.082385980000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.582385980000000 ] mass: 15.999400 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Au # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 196.966569 - symbol: Au # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.310504965811214, 0.179270125005910, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.358540251125106, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.082607419191558 ] # c*unit_cell: lattice: - [ 3.220560410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.610280200000000, 2.789087130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.105450210000001 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.917614020000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.082385980000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.582385980000000 ] mass: 15.999400 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 8supercell: lattice: - [ 12.882241640000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.441120800000000, 11.156348520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.105450210000001 ] # c points: - symbol: O # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.417614020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.166666667500000, 0.083333332500000, 0.917614020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.416666667500000, 0.083333332500000, 0.917614020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.666666667500000, 0.083333332500000, 0.917614020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.916666667500000, 0.083333332500000, 0.917614020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.166666667500000, 0.333333332500000, 0.917614020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.416666667500000, 0.333333332500000, 0.917614020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.666666667500000, 0.333333332500000, 0.917614020000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: O # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.582385980000000 ] mass: 15.999400 reduced_to: 49 - symbol: Sc # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 66 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 67 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 68 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 65 - 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symbol: Sc # 78 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 79 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 82 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 84 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 86 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 87 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 88 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 89 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 90 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 91 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 93 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 94 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 95 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Au # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113born_effective_charge:- # 1 (O) - [ -2.320103810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.320103810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.762451560000000 ]- # 2 (O) - [ -2.320103810000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.320103810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.762451560000000 ]- # 3 (O) - [ -2.320103810000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.320103810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.762451560000000 ]- # 4 (O) - [ -2.320103810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.320103810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.762451560000000 ]- # 5 (Sc) - [ 4.429745950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.429745950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.772649510000000 ]- # 6 (Sc) - [ 4.429745950000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.429745950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.772649510000001 ]- # 7 (Au) - 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