# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b188446f-e30e-4876-abfe-00d58119570f/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 Na2CdCl4 / Pbam (55) / materials id 28658](https://mdr.nims.go.jp/datasets/7992fd9f-0eb6-48cf-bf17-7f4d2e3fb2a4) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.983634240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.812743160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.917512580000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.090528610000000, 0.682718060000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.909471390000000, 0.317281940000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.409471390000000, 0.182718060000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.590528610000000, 0.817281940000000, 0.500000000000000 ] mass: 22.989769 - symbol: Cl # 5 coordinates: [ 0.746417330000000, 0.543978660000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.253582670000000, 0.456021340000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.124369450000000, 0.204967200000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.875630550000000, 0.795032800000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.624369450000000, 0.295032800000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.375630550000000, 0.704967200000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.246417330000000, 0.956021340000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.753582670000000, 0.043978660000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cd # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.143191920658204, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.084654342048693, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.255264017556773 ] # c*unit_cell: lattice: - [ 6.983634240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.812743160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.917512580000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.090528610000000, 0.682718060000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.909471390000000, 0.317281940000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.409471390000000, 0.182718060000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.590528610000000, 0.817281940000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.746417330000000, 0.543978660000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.253582670000000, 0.456021340000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.124369450000000, 0.204967200000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.875630550000000, 0.795032800000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.624369450000000, 0.295032800000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.375630550000000, 0.704967200000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.246417330000000, 0.956021340000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.753582670000000, 0.043978660000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 14supercell: lattice: - [ 13.967268480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.812743160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.670050320000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.045264305000000, 0.682718060000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.545264305000000, 0.682718060000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.045264305000000, 0.682718060000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.545264305000000, 0.682718060000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.045264305000000, 0.682718060000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.545264305000000, 0.682718060000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.045264305000000, 0.682718060000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.545264305000000, 0.682718060000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.454735695000000, 0.317281940000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.954735695000000, 0.317281940000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.454735695000000, 0.317281940000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.954735695000000, 0.317281940000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.454735695000000, 0.317281940000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.954735695000000, 0.317281940000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.454735695000000, 0.317281940000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.954735695000000, 0.317281940000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.204735695000000, 0.182718060000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.704735695000000, 0.182718060000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.204735695000000, 0.182718060000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.704735695000000, 0.182718060000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.204735695000000, 0.182718060000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.704735695000000, 0.182718060000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.204735695000000, 0.182718060000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.704735695000000, 0.182718060000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.295264305000000, 0.817281940000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.795264305000000, 0.817281940000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.295264305000000, 0.817281940000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.795264305000000, 0.817281940000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.295264305000000, 0.817281940000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.795264305000000, 0.817281940000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.295264305000000, 0.817281940000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.795264305000000, 0.817281940000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.373208665000000, 0.543978660000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.873208665000000, 0.543978660000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.373208665000000, 0.543978660000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.873208665000000, 0.543978660000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.373208665000000, 0.543978660000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.873208665000000, 0.543978660000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.373208665000000, 0.543978660000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.873208665000000, 0.543978660000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.126791335000000, 0.456021340000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.626791335000000, 0.456021340000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.126791335000000, 0.456021340000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.626791335000000, 0.456021340000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.126791335000000, 0.456021340000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.626791335000000, 0.456021340000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.126791335000000, 0.456021340000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.626791335000000, 0.456021340000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.062184725000000, 0.204967200000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.562184725000000, 0.204967200000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.062184725000000, 0.204967200000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.562184725000000, 0.204967200000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.062184725000000, 0.204967200000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.562184725000000, 0.204967200000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.062184725000000, 0.204967200000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.562184725000000, 0.204967200000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.437815275000000, 0.795032800000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.937815275000000, 0.795032800000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.437815275000000, 0.795032800000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.937815275000000, 0.795032800000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.437815275000000, 0.795032800000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.937815275000000, 0.795032800000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.437815275000000, 0.795032800000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.937815275000000, 0.795032800000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 65 coordinates: [ 0.312184725000000, 0.295032800000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.812184725000000, 0.295032800000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.312184725000000, 0.295032800000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.812184725000000, 0.295032800000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.312184725000000, 0.295032800000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.812184725000000, 0.295032800000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.312184725000000, 0.295032800000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.812184725000000, 0.295032800000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 73 coordinates: [ 0.187815275000000, 0.704967200000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.687815275000000, 0.704967200000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.187815275000000, 0.704967200000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.687815275000000, 0.704967200000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.187815275000000, 0.704967200000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.687815275000000, 0.704967200000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.187815275000000, 0.704967200000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.687815275000000, 0.704967200000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.123208665000000, 0.956021340000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.623208665000000, 0.956021340000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.123208665000000, 0.956021340000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.623208665000000, 0.956021340000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.123208665000000, 0.956021340000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 86 coordinates: [ 0.623208665000000, 0.956021340000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 87 coordinates: [ 0.123208665000000, 0.956021340000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 88 coordinates: [ 0.623208665000000, 0.956021340000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 89 coordinates: [ 0.376791335000000, 0.043978660000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.876791335000000, 0.043978660000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.376791335000000, 0.043978660000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.876791335000000, 0.043978660000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.376791335000000, 0.043978660000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 94 coordinates: [ 0.876791335000000, 0.043978660000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 95 coordinates: [ 0.376791335000000, 0.043978660000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 96 coordinates: [ 0.876791335000000, 0.043978660000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cd # 97 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 102 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 107 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 108 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 111 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 112 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 105born_effective_charge:- # 1 (Na) - [ 1.255332150000000, -0.053159770000000, 0.000000000000000 ] - [ -0.151816530000000, 1.161370770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.077021740000000 ]- # 2 (Na) - [ 1.255332150000000, -0.053159770000000, 0.000000000000000 ] - [ -0.151816530000000, 1.161370770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.077021740000000 ]- # 3 (Na) - [ 1.255332150000000, 0.053159770000000, 0.000000000000000 ] - [ 0.151816530000000, 1.161370770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.077021740000000 ]- # 4 (Na) - [ 1.255332150000000, 0.053159770000000, 0.000000000000000 ] - [ 0.151816530000000, 1.161370770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.077021740000000 ]- # 5 (Cl) - [ -1.253368730000000, -0.124609020000000, 0.000000000000000 ] - [ -0.187199860000000, -0.983432340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.376032740000000 ]- # 6 (Cl) - [ -1.253368730000000, -0.124609020000000, 0.000000000000000 ] - [ -0.187199860000000, -0.983432340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.376032740000000 ]- # 7 (Cl) - [ -0.962472110000000, -0.133568940000000, 0.000000000000000 ] - [ -0.097637210000000, -1.303983380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.031142480000000 ]- # 8 (Cl) - [ -0.962472110000000, -0.133568940000000, 0.000000000000000 ] - [ -0.097637210000000, -1.303983380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.031142480000000 ]- # 9 (Cl) - [ -0.962472110000000, 0.133568940000000, 0.000000000000000 ] - [ 0.097637210000000, -1.303983380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.031142480000000 ]- # 10 (Cl) - [ -0.962472110000000, 0.133568940000000, 0.000000000000000 ] - [ 0.097637210000000, -1.303983380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.031142480000000 ]- # 11 (Cl) - [ -1.253368730000000, 0.124609020000000, 0.000000000000000 ] - [ 0.187199860000000, -0.983432340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.376032740000000 ]- # 12 (Cl) - [ -1.253368730000000, 0.124609020000000, 0.000000000000000 ] - [ 0.187199860000000, -0.983432340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.376032740000000 ]- # 13 (Cd) - [ 1.921017400000000, -0.133207290000000, 0.000000000000000 ] - [ -0.010151960000000, 2.252089910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.660306960000000 ]- # 14 (Cd) - [ 1.921017400000000, 0.133207290000000, 0.000000000000000 ] - [ 0.010151960000000, 2.252089910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.660306960000000 ]dielectric_constant: - [ 2.924568870000000, 0.000000000000000, 0.000000000000000 ] - 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