# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/0fc6b6c4-a2a0-4536-a9d3-ee05ce77f0c1/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 [First-principles lattice thermal conductivity calculation for Cd3PCl3 / P-3m1 (164) / materials id 29415](https://mdr.nims.go.jp/datasets/0580ce3e-d5ca-47b1-85b7-a87ffda727df) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.619297647063384, 0.000000000000000, 0.000000000000000 ] # a - [ -3.809648823531692, 6.598505321351890, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.055357650000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666666666667, 0.333333333333333, 0.147770799037859 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.852229200962141 ] mass: 30.973762 - symbol: Cl # 3 coordinates: [ 0.830165564320833, 0.169834435679167, 0.697351433033596 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.339668871358334, 0.169834435679167, 0.697351433033596 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.169834435679167, 0.830165564320833, 0.302648566966404 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.660331128641666, 0.830165564320833, 0.302648566966404 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.169834435679167, 0.339668871358334, 0.302648566966404 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.830165564320833, 0.660331128641666, 0.697351433033596 ] mass: 35.453000 - symbol: Cd # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.493869298489655 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.333333333333333, 0.666666666666667, 0.506130701510345 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.131245693018098, 0.075774736193978, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.151549472387956, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141736259110833 ] # c*unit_cell: lattice: - [ 7.619297647063384, 0.000000000000000, 0.000000000000000 ] # a - [ -3.809648823531692, 6.598505321351890, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.055357650000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666666666667, 0.333333333333333, 0.147770799037859 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.852229200962141 ] mass: 30.973762 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.830165564320833, 0.169834435679167, 0.697351433033596 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.339668871358334, 0.169834435679167, 0.697351433033596 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.169834435679167, 0.830165564320833, 0.302648566966404 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.660331128641666, 0.830165564320833, 0.302648566966404 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.169834435679167, 0.339668871358334, 0.302648566966404 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.830165564320833, 0.660331128641666, 0.697351433033596 ] mass: 35.453000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.493869298489655 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.333333333333333, 0.666666666666667, 0.506130701510345 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 14supercell: lattice: - [ 15.238595294126767, 0.000000000000000, 0.000000000000000 ] # a - [ -7.619297647063384, 13.197010642703781, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.110715300000001 ] # c points: - symbol: P # 1 coordinates: [ 0.333333333333333, 0.166666666666666, 0.073885399518930 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.833333333333333, 0.166666666666666, 0.073885399518930 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.073885399518930 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.833333333333333, 0.666666666666667, 0.073885399518930 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.333333333333333, 0.166666666666666, 0.573885399518929 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.833333333333333, 0.166666666666666, 0.573885399518929 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.333333333333333, 0.666666666666667, 0.573885399518929 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.833333333333333, 0.666666666666667, 0.573885399518929 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.166666666666666, 0.333333333333333, 0.426114600481071 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.666666666666667, 0.333333333333333, 0.426114600481071 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.166666666666666, 0.833333333333333, 0.426114600481071 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.666666666666667, 0.833333333333333, 0.426114600481071 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.166666666666666, 0.333333333333333, 0.926114600481071 ] mass: 30.973762 reduced_to: 9 - symbol: P # 14 coordinates: [ 0.666666666666667, 0.333333333333333, 0.926114600481071 ] mass: 30.973762 reduced_to: 9 - symbol: P # 15 coordinates: [ 0.166666666666666, 0.833333333333333, 0.926114600481071 ] mass: 30.973762 reduced_to: 9 - symbol: P # 16 coordinates: [ 0.666666666666667, 0.833333333333333, 0.926114600481071 ] mass: 30.973762 reduced_to: 9 - symbol: Cl # 17 coordinates: [ 0.415082782160416, 0.084917217839584, 0.348675716516798 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.915082782160416, 0.084917217839584, 0.348675716516798 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.415082782160416, 0.584917217839584, 0.348675716516798 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.915082782160416, 0.584917217839584, 0.348675716516798 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.415082782160416, 0.084917217839584, 0.848675716516798 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 22 coordinates: [ 0.915082782160416, 0.084917217839584, 0.848675716516798 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 23 coordinates: [ 0.415082782160416, 0.584917217839584, 0.848675716516798 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.915082782160416, 0.584917217839584, 0.848675716516798 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 25 coordinates: [ 0.169834435679167, 0.084917217839584, 0.348675716516798 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.669834435679167, 0.084917217839584, 0.348675716516798 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.169834435679167, 0.584917217839584, 0.348675716516798 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.669834435679167, 0.584917217839584, 0.348675716516798 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.169834435679167, 0.084917217839584, 0.848675716516798 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.669834435679167, 0.084917217839584, 0.848675716516798 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.169834435679167, 0.584917217839584, 0.848675716516798 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 32 coordinates: [ 0.669834435679167, 0.584917217839584, 0.848675716516798 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.084917217839584, 0.415082782160416, 0.151324283483202 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.584917217839584, 0.415082782160416, 0.151324283483202 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.084917217839584, 0.915082782160416, 0.151324283483202 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.584917217839584, 0.915082782160416, 0.151324283483202 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.084917217839584, 0.415082782160416, 0.651324283483202 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.584917217839584, 0.415082782160416, 0.651324283483202 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.084917217839584, 0.915082782160416, 0.651324283483202 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.584917217839584, 0.915082782160416, 0.651324283483202 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.330165564320833, 0.415082782160416, 0.151324283483202 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.830165564320833, 0.415082782160416, 0.151324283483202 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.330165564320833, 0.915082782160416, 0.151324283483202 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.830165564320833, 0.915082782160416, 0.151324283483202 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.330165564320833, 0.415082782160416, 0.651324283483202 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.830165564320833, 0.415082782160416, 0.651324283483202 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.330165564320833, 0.915082782160416, 0.651324283483202 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.830165564320833, 0.915082782160416, 0.651324283483202 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.084917217839584, 0.169834435679167, 0.151324283483202 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.584917217839584, 0.169834435679167, 0.151324283483202 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.084917217839584, 0.669834435679167, 0.151324283483202 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.584917217839584, 0.669834435679167, 0.151324283483202 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.084917217839584, 0.169834435679167, 0.651324283483202 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.584917217839584, 0.169834435679167, 0.651324283483202 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.084917217839584, 0.669834435679167, 0.651324283483202 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.584917217839584, 0.669834435679167, 0.651324283483202 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.415082782160416, 0.330165564320833, 0.348675716516798 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.915082782160416, 0.330165564320833, 0.348675716516798 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.415082782160416, 0.830165564320833, 0.348675716516798 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.915082782160416, 0.830165564320833, 0.348675716516798 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.415082782160416, 0.330165564320833, 0.848675716516798 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.915082782160416, 0.330165564320833, 0.848675716516798 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.415082782160416, 0.830165564320833, 0.848675716516798 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.915082782160416, 0.830165564320833, 0.848675716516798 ] mass: 35.453000 reduced_to: 57 - symbol: Cd # 65 coordinates: [ 0.333333333333333, 0.166666666666666, 0.246934649244827 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.833333333333333, 0.166666666666666, 0.246934649244827 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.333333333333333, 0.666666666666667, 0.246934649244827 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.833333333333333, 0.666666666666667, 0.246934649244827 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.333333333333333, 0.166666666666666, 0.746934649244827 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 70 coordinates: [ 0.833333333333333, 0.166666666666666, 0.746934649244827 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.746934649244827 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.746934649244827 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 73 coordinates: [ 0.166666666666666, 0.333333333333333, 0.253065350755173 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.666666666666667, 0.333333333333333, 0.253065350755173 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.166666666666666, 0.833333333333333, 0.253065350755173 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.666666666666667, 0.833333333333333, 0.253065350755173 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.166666666666666, 0.333333333333333, 0.753065350755173 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.753065350755173 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 79 coordinates: [ 0.166666666666666, 0.833333333333333, 0.753065350755173 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 80 coordinates: [ 0.666666666666667, 0.833333333333333, 0.753065350755173 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 105nac: born_effective_charge: - # 1 (P) - [ -1.098972031785715, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.098972031785715, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.242945930000000 ] - # 2 (P) - [ -1.098972031785715, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.098972031785715, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.242945930000000 ] - # 3 (Cl) - [ -1.667410461529953, 0.269516250442991, 0.140675952077590 ] - [ 0.269516250442990, -1.356199902041475, -0.081219298800503 ] - [ 0.160930389433656, -0.092913203660312, -1.716864520000000 ] - # 4 (Cl) - [ -1.667410461529953, -0.269516250442991, -0.140675952077590 ] - [ -0.269516250442990, -1.356199902041475, -0.081219298800503 ] - [ -0.160930389433656, -0.092913203660312, -1.716864520000000 ] - # 5 (Cl) - [ -1.667410461529953, 0.269516250442991, 0.140675952077590 ] - [ 0.269516250442990, -1.356199902041475, -0.081219298800503 ] - [ 0.160930389433656, -0.092913203660312, -1.716864520000000 ] - # 6 (Cl) - [ -1.667410461529953, -0.269516250442991, -0.140675952077590 ] - [ -0.269516250442990, -1.356199902041475, -0.081219298800503 ] - [ -0.160930389433656, -0.092913203660312, -1.716864520000000 ] - # 7 (Cl) - [ -1.200594622297235, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.823015741274192, 0.162438597601006 ] - [ 0.000000000000000, 0.185826407320625, -1.716864520000000 ] - # 8 (Cl) - [ -1.200594622297235, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.823015741274192, 0.162438597601006 ] - [ 0.000000000000000, 0.185826407320625, -1.716864520000000 ] - # 9 (Cd) - [ 1.701214308214286, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.701214308214286, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.628484310000001 ] - # 10 (Cd) - [ 1.701214308214286, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.701214308214286, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.628484310000001 ] - # 11 (Cd) - [ 0.854683775889085, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.294557910539487, 0.054787514282009 ] - [ 0.000000000000000, -0.040822786489648, 1.821218269999999 ] - # 12 (Cd) - [ 1.934589376876886, -0.623483789429693, 0.047447379178423 ] - [ -0.623483789429692, 1.214652309551685, -0.027393757141005 ] - [ -0.035353570153303, 0.020411393244824, 1.821218269999999 ] - # 13 (Cd) - [ 1.934589376876886, 0.623483789429693, -0.047447379178423 ] - [ 0.623483789429692, 1.214652309551685, -0.027393757141005 ] - [ 0.035353570153303, 0.020411393244824, 1.821218269999999 ] - # 14 (Cd) - [ 3.142484008214286, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.142484008214286, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.066455550000000 ] dielectric_constant: - [ 4.938243780000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.938243780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.291511600000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 21, 22, 23, 24, 25, 26 ] - 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