# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bcec6444-67d9-4591-8067-1d407c916aa1/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 CsCdAuS2 / Cmme (67) / materials id 560558](https://mdr.nims.go.jp/datasets/67b944cb-9ac8-4110-a1a3-538ef547bfba) ## 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: "Cmme" number: 67 Hall_symbol: "-C 2b 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.265362135000000, -6.926750075000000, 0.000000000000000 ] # a - [ 3.265362135000000, 6.926750075000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.038356909999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.233027590000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.766972410000000 ] mass: 132.905452 - symbol: Cd # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: S # 7 coordinates: [ 0.110011470000000, 0.889988530000000, 0.713652370000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.389988530000000, 0.610011470000000, 0.713652370000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.610011470000000, 0.389988530000000, 0.286347630000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.889988530000000, 0.110011470000000, 0.286347630000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.153122373362733, -0.072183923858405, 0.000000000000000 ] # a* - [ 0.153122373362733, 0.072183923858405, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.165607965031666 ] # c*unit_cell: lattice: - [ 6.530724270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.853500150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.038356910000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.250000000000000, 0.233027590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.766972410000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.233027590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.766972410000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cd # 5 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 6 - symbol: Au # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 10 - symbol: Au # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 10 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.389988530000000, 0.713652370000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.500000000000000, 0.110011470000000, 0.713652370000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.000000000000000, 0.389988530000000, 0.286347630000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.000000000000000, 0.110011470000000, 0.286347630000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.000000000000000, 0.889988530000000, 0.713652370000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 18 coordinates: [ 0.000000000000000, 0.610011470000000, 0.713652370000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 19 coordinates: [ 0.500000000000000, 0.889988530000000, 0.286347630000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 20 coordinates: [ 0.500000000000000, 0.610011470000000, 0.286347630000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 13.061448540000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.853500150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.115070729999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.077675863333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.077675863333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.411009196666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.411009196666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.744342530000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.744342530000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.255657470000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.250000000000000, 0.255657470000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.588990803333333 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.588990803333333 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.922324136666667 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.250000000000000, 0.922324136666667 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.077675863333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.077675863333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.411009196666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.411009196666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.750000000000000, 0.744342530000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.750000000000000, 0.744342530000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.255657470000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.255657470000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 21 coordinates: [ 0.250000000000000, 0.750000000000000, 0.588990803333333 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 22 coordinates: [ 0.750000000000000, 0.750000000000000, 0.588990803333333 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.922324136666667 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.922324136666667 ] mass: 132.905452 reduced_to: 7 - symbol: Cd # 25 coordinates: [ 0.375000000000000, 0.000000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.875000000000000, 0.000000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.375000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.875000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.375000000000000, 0.000000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 30 coordinates: [ 0.875000000000000, 0.000000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 31 coordinates: [ 0.125000000000000, 0.000000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.625000000000000, 0.000000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 33 coordinates: [ 0.125000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 34 coordinates: [ 0.625000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 35 coordinates: [ 0.125000000000000, 0.000000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 36 coordinates: [ 0.625000000000000, 0.000000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 37 coordinates: [ 0.125000000000000, 0.500000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 38 coordinates: [ 0.625000000000000, 0.500000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 39 coordinates: [ 0.125000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 40 coordinates: [ 0.625000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 41 coordinates: [ 0.125000000000000, 0.500000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 42 coordinates: [ 0.625000000000000, 0.500000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 43 coordinates: [ 0.375000000000000, 0.500000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 44 coordinates: [ 0.875000000000000, 0.500000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 45 coordinates: [ 0.375000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 46 coordinates: [ 0.875000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 47 coordinates: [ 0.375000000000000, 0.500000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 48 coordinates: [ 0.875000000000000, 0.500000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 31 - symbol: Au # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 55 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 56 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 59 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 60 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 61 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 62 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 65 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 66 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 69 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 70 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 55 - symbol: S # 73 coordinates: [ 0.250000000000000, 0.389988530000000, 0.237884123333333 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.750000000000000, 0.389988530000000, 0.237884123333333 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.250000000000000, 0.389988530000000, 0.571217456666667 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.750000000000000, 0.389988530000000, 0.571217456666667 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.250000000000000, 0.389988530000000, 0.904550790000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.750000000000000, 0.389988530000000, 0.904550790000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.250000000000000, 0.110011470000000, 0.237884123333333 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.750000000000000, 0.110011470000000, 0.237884123333333 ] mass: 32.065000 reduced_to: 79 - symbol: S # 81 coordinates: [ 0.250000000000000, 0.110011470000000, 0.571217456666667 ] mass: 32.065000 reduced_to: 79 - symbol: S # 82 coordinates: [ 0.750000000000000, 0.110011470000000, 0.571217456666667 ] mass: 32.065000 reduced_to: 79 - symbol: S # 83 coordinates: [ 0.250000000000000, 0.110011470000000, 0.904550790000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 84 coordinates: [ 0.750000000000000, 0.110011470000000, 0.904550790000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 85 coordinates: [ 0.000000000000000, 0.389988530000000, 0.095449210000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.500000000000000, 0.389988530000000, 0.095449210000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.000000000000000, 0.389988530000000, 0.428782543333333 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.500000000000000, 0.389988530000000, 0.428782543333333 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.000000000000000, 0.389988530000000, 0.762115876666667 ] mass: 32.065000 reduced_to: 85 - symbol: S # 90 coordinates: [ 0.500000000000000, 0.389988530000000, 0.762115876666667 ] mass: 32.065000 reduced_to: 85 - symbol: S # 91 coordinates: [ 0.000000000000000, 0.110011470000000, 0.095449210000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 92 coordinates: [ 0.500000000000000, 0.110011470000000, 0.095449210000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 93 coordinates: [ 0.000000000000000, 0.110011470000000, 0.428782543333333 ] mass: 32.065000 reduced_to: 91 - symbol: S # 94 coordinates: [ 0.500000000000000, 0.110011470000000, 0.428782543333333 ] mass: 32.065000 reduced_to: 91 - symbol: S # 95 coordinates: [ 0.000000000000000, 0.110011470000000, 0.762115876666667 ] mass: 32.065000 reduced_to: 91 - symbol: S # 96 coordinates: [ 0.500000000000000, 0.110011470000000, 0.762115876666667 ] mass: 32.065000 reduced_to: 91 - symbol: S # 97 coordinates: [ 0.000000000000000, 0.889988530000000, 0.237884123333333 ] mass: 32.065000 reduced_to: 73 - symbol: S # 98 coordinates: [ 0.500000000000000, 0.889988530000000, 0.237884123333333 ] mass: 32.065000 reduced_to: 73 - symbol: S # 99 coordinates: [ 0.000000000000000, 0.889988530000000, 0.571217456666667 ] mass: 32.065000 reduced_to: 73 - symbol: S # 100 coordinates: [ 0.500000000000000, 0.889988530000000, 0.571217456666667 ] mass: 32.065000 reduced_to: 73 - symbol: S # 101 coordinates: [ 0.000000000000000, 0.889988530000000, 0.904550790000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 102 coordinates: [ 0.500000000000000, 0.889988530000000, 0.904550790000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 103 coordinates: [ 0.000000000000000, 0.610011470000000, 0.237884123333333 ] mass: 32.065000 reduced_to: 79 - symbol: S # 104 coordinates: [ 0.500000000000000, 0.610011470000000, 0.237884123333333 ] mass: 32.065000 reduced_to: 79 - symbol: S # 105 coordinates: [ 0.000000000000000, 0.610011470000000, 0.571217456666667 ] mass: 32.065000 reduced_to: 79 - symbol: S # 106 coordinates: [ 0.500000000000000, 0.610011470000000, 0.571217456666667 ] mass: 32.065000 reduced_to: 79 - symbol: S # 107 coordinates: [ 0.000000000000000, 0.610011470000000, 0.904550790000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 108 coordinates: [ 0.500000000000000, 0.610011470000000, 0.904550790000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 109 coordinates: [ 0.250000000000000, 0.889988530000000, 0.095449210000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 110 coordinates: [ 0.750000000000000, 0.889988530000000, 0.095449210000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 111 coordinates: [ 0.250000000000000, 0.889988530000000, 0.428782543333333 ] mass: 32.065000 reduced_to: 85 - symbol: S # 112 coordinates: [ 0.750000000000000, 0.889988530000000, 0.428782543333333 ] mass: 32.065000 reduced_to: 85 - symbol: S # 113 coordinates: [ 0.250000000000000, 0.889988530000000, 0.762115876666667 ] mass: 32.065000 reduced_to: 85 - symbol: S # 114 coordinates: [ 0.750000000000000, 0.889988530000000, 0.762115876666667 ] mass: 32.065000 reduced_to: 85 - symbol: S # 115 coordinates: [ 0.250000000000000, 0.610011470000000, 0.095449210000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 116 coordinates: [ 0.750000000000000, 0.610011470000000, 0.095449210000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 117 coordinates: [ 0.250000000000000, 0.610011470000000, 0.428782543333333 ] mass: 32.065000 reduced_to: 91 - symbol: S # 118 coordinates: [ 0.750000000000000, 0.610011470000000, 0.428782543333333 ] mass: 32.065000 reduced_to: 91 - symbol: S # 119 coordinates: [ 0.250000000000000, 0.610011470000000, 0.762115876666667 ] mass: 32.065000 reduced_to: 91 - symbol: S # 120 coordinates: [ 0.750000000000000, 0.610011470000000, 0.762115876666667 ] mass: 32.065000 reduced_to: 91born_effective_charge:- # 1 (Cs) - [ 1.285334820000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.914269470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.398358170000000 ]- # 2 (Cs) - [ 1.285334820000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.914269470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.398358170000000 ]- # 3 (Cd) - [ 2.506090820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.107330420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.273344150000000 ]- # 4 (Cd) - [ 2.506090820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.107330420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.273344150000000 ]- # 5 (Au) - [ 0.178503800000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.092844360000000, 0.743502150000000 ] - [ -0.000000000000000, 0.968372700000000, 0.462665830000000 ]- # 6 (Au) - [ 0.178503800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.092844360000000, -0.743502150000000 ] - [ 0.000000000000000, -0.968372700000000, 0.462665830000000 ]- # 7 (S) - [ -1.984964720000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.557222130000000, 0.074271410000000 ] - [ -0.000000000000000, 0.245043000000000, -2.067184070000000 ]- # 8 (S) - [ -1.984964720000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.557222130000000, -0.074271410000000 ] - [ 0.000000000000000, -0.245043000000000, -2.067184070000000 ]- # 9 (S) - 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