# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f341ec4-a079-4ef4-be4d-913eb96527e3/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 Na2SbAu / Cmcm (63) / materials id 7774](https://mdr.nims.go.jp/datasets/ec1383d7-e502-465e-8460-9109728f8830) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.622290895000000, -3.691196960000000, 0.000000000000000 ] # a - [ 4.622290895000000, 3.691196960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.923843300000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.988526210000000, 0.653713210000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.011473790000000, 0.346286790000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.346286790000000, 0.011473790000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.653713210000000, 0.988526210000000, 0.750000000000000 ] mass: 22.989769 - symbol: Sb # 5 coordinates: [ 0.201020600000000, 0.798979400000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.798979400000000, 0.201020600000000, 0.250000000000000 ] mass: 121.760000 - symbol: Au # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.108171469809669, -0.135457415417897, 0.000000000000000 ] # a* - [ 0.108171469809669, 0.135457415417897, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.168809326877367 ] # c*unit_cell: lattice: - [ 9.244581790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.382393920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.923843300000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.821119710000000, 0.832593500000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.178880290000000, 0.167406500000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.178880290000000, 0.832593500000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.821119710000000, 0.167406500000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.321119710000000, 0.332593500000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.678880290000000, 0.667406500000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.678880290000000, 0.332593500000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.321119710000000, 0.667406500000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Sb # 9 coordinates: [ 0.500000000000000, 0.298979400000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.500000000000000, 0.701020600000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.000000000000000, 0.798979400000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 12 coordinates: [ 0.000000000000000, 0.201020600000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 10 - symbol: Au # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 14 - symbol: Au # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 14supercell: lattice: - [ 18.489163580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.764787840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.847686599999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.410559855000000, 0.416296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.910559855000000, 0.416296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.410559855000000, 0.916296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.910559855000000, 0.916296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.410559855000000, 0.416296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.910559855000000, 0.416296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.410559855000000, 0.916296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.910559855000000, 0.916296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.089440145000000, 0.083703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.589440145000000, 0.083703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.089440145000000, 0.583703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.589440145000000, 0.583703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.089440145000000, 0.083703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.589440145000000, 0.083703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.089440145000000, 0.583703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.589440145000000, 0.583703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.089440145000000, 0.416296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.589440145000000, 0.416296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.089440145000000, 0.916296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.589440145000000, 0.916296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.089440145000000, 0.416296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.589440145000000, 0.416296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.089440145000000, 0.916296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.589440145000000, 0.916296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.410559855000000, 0.083703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.910559855000000, 0.083703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.410559855000000, 0.583703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.910559855000000, 0.583703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.410559855000000, 0.083703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.910559855000000, 0.083703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.410559855000000, 0.583703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.910559855000000, 0.583703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.160559855000000, 0.166296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.660559855000000, 0.166296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 35 coordinates: [ 0.160559855000000, 0.666296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 36 coordinates: [ 0.660559855000000, 0.666296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 37 coordinates: [ 0.160559855000000, 0.166296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 38 coordinates: [ 0.660559855000000, 0.166296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 39 coordinates: [ 0.160559855000000, 0.666296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 40 coordinates: [ 0.660559855000000, 0.666296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 41 coordinates: [ 0.339440145000000, 0.333703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 42 coordinates: [ 0.839440145000000, 0.333703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 43 coordinates: [ 0.339440145000000, 0.833703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 44 coordinates: [ 0.839440145000000, 0.833703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 45 coordinates: [ 0.339440145000000, 0.333703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 46 coordinates: [ 0.839440145000000, 0.333703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 47 coordinates: [ 0.339440145000000, 0.833703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 48 coordinates: [ 0.839440145000000, 0.833703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 49 coordinates: [ 0.339440145000000, 0.166296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 50 coordinates: [ 0.839440145000000, 0.166296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 51 coordinates: [ 0.339440145000000, 0.666296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 52 coordinates: [ 0.839440145000000, 0.666296750000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 53 coordinates: [ 0.339440145000000, 0.166296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 54 coordinates: [ 0.839440145000000, 0.166296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 55 coordinates: [ 0.339440145000000, 0.666296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 56 coordinates: [ 0.839440145000000, 0.666296750000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 57 coordinates: [ 0.160559855000000, 0.333703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 58 coordinates: [ 0.660559855000000, 0.333703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 59 coordinates: [ 0.160559855000000, 0.833703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 60 coordinates: [ 0.660559855000000, 0.833703250000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 61 coordinates: [ 0.160559855000000, 0.333703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 62 coordinates: [ 0.660559855000000, 0.333703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 63 coordinates: [ 0.160559855000000, 0.833703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 64 coordinates: [ 0.660559855000000, 0.833703250000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Sb # 65 coordinates: [ 0.250000000000000, 0.149489700000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.750000000000000, 0.149489700000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 67 coordinates: [ 0.250000000000000, 0.649489700000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 68 coordinates: [ 0.750000000000000, 0.649489700000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 69 coordinates: [ 0.250000000000000, 0.149489700000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 70 coordinates: [ 0.750000000000000, 0.149489700000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 71 coordinates: [ 0.250000000000000, 0.649489700000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 72 coordinates: [ 0.750000000000000, 0.649489700000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 73 coordinates: [ 0.250000000000000, 0.350510300000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.750000000000000, 0.350510300000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.250000000000000, 0.850510300000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.750000000000000, 0.850510300000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.250000000000000, 0.350510300000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.750000000000000, 0.350510300000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.250000000000000, 0.850510300000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.750000000000000, 0.850510300000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.000000000000000, 0.399489700000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 82 coordinates: [ 0.500000000000000, 0.399489700000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 83 coordinates: [ 0.000000000000000, 0.899489700000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 84 coordinates: [ 0.500000000000000, 0.899489700000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 85 coordinates: [ 0.000000000000000, 0.399489700000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 86 coordinates: [ 0.500000000000000, 0.399489700000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 87 coordinates: [ 0.000000000000000, 0.899489700000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 88 coordinates: [ 0.500000000000000, 0.899489700000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 89 coordinates: [ 0.000000000000000, 0.100510300000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 90 coordinates: [ 0.500000000000000, 0.100510300000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 91 coordinates: [ 0.000000000000000, 0.600510300000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 92 coordinates: [ 0.500000000000000, 0.600510300000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 93 coordinates: [ 0.000000000000000, 0.100510300000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 94 coordinates: [ 0.500000000000000, 0.100510300000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 95 coordinates: [ 0.000000000000000, 0.600510300000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 96 coordinates: [ 0.500000000000000, 0.600510300000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Au # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 123 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 124 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 125 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105born_effective_charge:- # 1 (Na) - [ 1.145745020000000, 0.258944020000000, 0.000000000000000 ] - [ -0.219134880000000, 1.359822070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.780363890000000 ]- # 2 (Na) - [ 1.145745020000000, 0.258944020000000, 0.000000000000000 ] - [ -0.219134880000000, 1.359822070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.780363890000000 ]- # 3 (Na) - [ 1.145745020000000, -0.258944020000000, 0.000000000000000 ] - [ 0.219134880000000, 1.359822070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.780363890000000 ]- # 4 (Na) - [ 1.145745020000000, -0.258944020000000, 0.000000000000000 ] - [ 0.219134880000000, 1.359822070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.780363890000000 ]- # 5 (Sb) - [ -4.218567110000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.255271730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.803343270000000 ]- # 6 (Sb) - [ -4.218567110000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.255271730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.803343270000000 ]- # 7 (Au) - 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