# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/53a536e2-d340-402e-8c8d-2ff8e142408a/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 NaSrAs / P-62m (189) / materials id 9775](https://mdr.nims.go.jp/datasets/ff9bdec2-e760-431d-b18b-267ccd86979a) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-62m" number: 189 Hall_symbol: "P -6 -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, 4 ]primitive_cell: lattice: - [ 7.757206081008443, 0.000000000000000, 0.000000000000000 ] # a - [ -3.878603040504221, 6.717937528544439, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.556670640000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.241945765674796, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.241945765674796, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.758054234325204, 0.758054234325204, 0.000000000000000 ] mass: 22.989769 - symbol: As # 4 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 74.921600 - symbol: Sr # 7 coordinates: [ 0.415432050635597, 0.415432050635597, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.584567949364403, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.584567949364403, 0.500000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.128912393142197, 0.074427604882526, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148855209765052, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.219458477253471 ] # c*unit_cell: lattice: - [ 7.757206081008443, 0.000000000000000, 0.000000000000000 ] # a - [ -3.878603040504221, 6.717937528544439, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.556670640000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.241945765674796, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.241945765674796, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.758054234325204, 0.758054234325204, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 74.921600 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.415432050635597, 0.415432050635597, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.584567949364403, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.584567949364403, 0.500000000000000 ] mass: 87.620000 reduced_to: 9supercell: lattice: - [ 15.514412162016885, 0.000000000000000, 0.000000000000000 ] # a - [ -7.757206081008442, 13.435875057088879, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.226682560000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.120972882837398, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.620972882837398, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.120972882837398, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.620972882837398, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.120972882837398, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.620972882837398, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.120972882837398, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.620972882837398, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.120972882837398, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.620972882837398, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.120972882837398, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.620972882837398, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.120972882837398, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.620972882837398, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.120972882837398, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.620972882837398, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.120972882837398, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.120972882837398, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.620972882837398, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.620972882837398, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.120972882837398, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.120972882837398, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.620972882837398, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.620972882837398, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.120972882837398, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.120972882837398, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.620972882837398, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.620972882837398, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.120972882837398, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.120972882837398, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.620972882837398, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.620972882837398, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 33 coordinates: [ 0.379027117162602, 0.379027117162602, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.879027117162602, 0.379027117162602, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.379027117162602, 0.879027117162602, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.879027117162602, 0.879027117162602, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.379027117162602, 0.379027117162602, 0.250000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 38 coordinates: [ 0.879027117162602, 0.379027117162602, 0.250000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 39 coordinates: [ 0.379027117162602, 0.879027117162602, 0.250000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 40 coordinates: [ 0.879027117162602, 0.879027117162602, 0.250000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 41 coordinates: [ 0.379027117162602, 0.379027117162602, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 42 coordinates: [ 0.879027117162602, 0.379027117162602, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 43 coordinates: [ 0.379027117162602, 0.879027117162602, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 44 coordinates: [ 0.879027117162602, 0.879027117162602, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 45 coordinates: [ 0.379027117162602, 0.379027117162602, 0.750000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 46 coordinates: [ 0.879027117162602, 0.379027117162602, 0.750000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 47 coordinates: [ 0.379027117162602, 0.879027117162602, 0.750000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 48 coordinates: [ 0.879027117162602, 0.879027117162602, 0.750000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: As # 49 coordinates: [ 0.166666666666666, 0.333333333333333, 0.000000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.166666666666666, 0.833333333333333, 0.000000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.166666666666666, 0.333333333333333, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 54 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 55 coordinates: [ 0.166666666666666, 0.833333333333333, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 56 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 57 coordinates: [ 0.166666666666666, 0.333333333333333, 0.500000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 58 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 59 coordinates: [ 0.166666666666666, 0.833333333333333, 0.500000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 60 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 61 coordinates: [ 0.166666666666666, 0.333333333333333, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 62 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 63 coordinates: [ 0.166666666666666, 0.833333333333333, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 64 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 81 coordinates: [ 0.333333333333333, 0.166666666666666, 0.000000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 82 coordinates: [ 0.833333333333333, 0.166666666666666, 0.000000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 83 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 84 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 85 coordinates: [ 0.333333333333333, 0.166666666666666, 0.250000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 86 coordinates: [ 0.833333333333333, 0.166666666666666, 0.250000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 87 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 88 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 89 coordinates: [ 0.333333333333333, 0.166666666666666, 0.500000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 90 coordinates: [ 0.833333333333333, 0.166666666666666, 0.500000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 91 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 92 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 93 coordinates: [ 0.333333333333333, 0.166666666666666, 0.750000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 94 coordinates: [ 0.833333333333333, 0.166666666666666, 0.750000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 95 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 96 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: Sr # 97 coordinates: [ 0.207716025317799, 0.207716025317799, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.707716025317799, 0.207716025317799, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.207716025317799, 0.707716025317799, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.707716025317799, 0.707716025317799, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.207716025317799, 0.207716025317799, 0.375000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.707716025317799, 0.207716025317799, 0.375000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.207716025317799, 0.707716025317799, 0.375000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 104 coordinates: [ 0.707716025317799, 0.707716025317799, 0.375000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 105 coordinates: [ 0.207716025317799, 0.207716025317799, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 106 coordinates: [ 0.707716025317799, 0.207716025317799, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 107 coordinates: [ 0.207716025317799, 0.707716025317799, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 108 coordinates: [ 0.707716025317799, 0.707716025317799, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 109 coordinates: [ 0.207716025317799, 0.207716025317799, 0.875000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 110 coordinates: [ 0.707716025317799, 0.207716025317799, 0.875000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 111 coordinates: [ 0.207716025317799, 0.707716025317799, 0.875000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 112 coordinates: [ 0.707716025317799, 0.707716025317799, 0.875000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 113 coordinates: [ 0.292283974682202, 0.000000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 114 coordinates: [ 0.792283974682201, 0.000000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 115 coordinates: [ 0.292283974682202, 0.500000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 116 coordinates: [ 0.792283974682201, 0.500000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 117 coordinates: [ 0.292283974682202, 0.000000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 118 coordinates: [ 0.792283974682201, 0.000000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 119 coordinates: [ 0.292283974682202, 0.500000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 120 coordinates: [ 0.792283974682201, 0.500000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 121 coordinates: [ 0.292283974682202, 0.000000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 122 coordinates: [ 0.792283974682201, 0.000000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 123 coordinates: [ 0.292283974682202, 0.500000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 124 coordinates: [ 0.792283974682201, 0.500000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 125 coordinates: [ 0.292283974682202, 0.000000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 126 coordinates: [ 0.792283974682201, 0.000000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 127 coordinates: [ 0.292283974682202, 0.500000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 128 coordinates: [ 0.792283974682201, 0.500000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 129 coordinates: [ 0.000000000000000, 0.292283974682202, 0.125000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 130 coordinates: [ 0.500000000000000, 0.292283974682202, 0.125000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 131 coordinates: [ 0.000000000000000, 0.792283974682201, 0.125000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 132 coordinates: [ 0.500000000000000, 0.792283974682201, 0.125000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 133 coordinates: [ 0.000000000000000, 0.292283974682202, 0.375000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 134 coordinates: [ 0.500000000000000, 0.292283974682202, 0.375000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 135 coordinates: [ 0.000000000000000, 0.792283974682201, 0.375000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 136 coordinates: [ 0.500000000000000, 0.792283974682201, 0.375000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 137 coordinates: [ 0.000000000000000, 0.292283974682202, 0.625000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 138 coordinates: [ 0.500000000000000, 0.292283974682202, 0.625000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 139 coordinates: [ 0.000000000000000, 0.792283974682201, 0.625000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 140 coordinates: [ 0.500000000000000, 0.792283974682201, 0.625000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 141 coordinates: [ 0.000000000000000, 0.292283974682202, 0.875000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 142 coordinates: [ 0.500000000000000, 0.292283974682202, 0.875000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 143 coordinates: [ 0.000000000000000, 0.792283974682201, 0.875000000000000 ] mass: 87.620000 reduced_to: 129 - symbol: Sr # 144 coordinates: [ 0.500000000000000, 0.792283974682201, 0.875000000000000 ] mass: 87.620000 reduced_to: 129nac: born_effective_charge: - # 1 (Na) - [ 1.095636080105736, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.956530371005376, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.917830500000000 ] - # 2 (Na) - [ 0.991306798280466, -0.060234538946180, 0.000000000000000 ] - [ -0.060234538946180, 1.060859652830646, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.917830500000000 ] - # 3 (Na) - [ 0.991306798280466, 0.060234538946180, 0.000000000000000 ] - [ 0.060234538946180, 1.060859652830646, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.917830500000000 ] - # 4 (As) - [ -3.029939389444445, 0.132847290000000, 0.000000000000000 ] - [ -0.132847290000000, -3.029939389444444, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.363405590000000 ] - # 5 (As) - [ -3.437737869444444, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.437737869444444, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.447087100000001 ] - # 6 (As) - [ -3.029939389444445, -0.132847290000000, 0.000000000000000 ] - [ 0.132847290000000, -3.029939389444444, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.363405590000000 ] - # 7 (Sr) - [ 2.208205297449444, -0.118500519606440, 0.000000000000000 ] - [ -0.118500519606440, 2.071372683661667, 0.000000000000000 ] - 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atom: 19 pair_distance: 5.20239652 displacements: - [ 0.0064817537042351, 0.0000000000000000, 0.0076149109592715 ] - [ -0.0064817537042351, 0.0000000000000000, -0.0076149109592715 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 20 pair_distance: 8.41080506 displacements: - [ 0.0064817537042351, 0.0000000000000000, 0.0076149109592715 ] - [ -0.0064817537042351, 0.0000000000000000, -0.0076149109592715 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 21 pair_distance: 5.59737822 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 ] - 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atom: 33 pair_distance: 5.20239652 displacements: - [ 0.0064817537042351, 0.0000000000000000, 0.0076149109592715 ] - [ -0.0064817537042351, 0.0000000000000000, -0.0076149109592715 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 34 pair_distance: 8.41080506 displacements: - [ 0.0064817537042351, 0.0000000000000000, 0.0076149109592715 ] - [ -0.0064817537042351, 0.0000000000000000, -0.0076149109592715 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 133, 134, 135, 136 ] - atom: 35 pair_distance: 5.20239652 displacements: - [ 0.0064817537042351, 0.0000000000000000, 0.0076149109592715 ] - [ -0.0064817537042351, 0.0000000000000000, -0.0076149109592715 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 137, 138, 139, 140 ] - atom: 36 pair_distance: 3.25075308 displacements: - [ 0.0064817537042351, 0.0000000000000000, 0.0076149109592715 ] - [ -0.0064817537042351, 0.0000000000000000, -0.0076149109592715 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 141, 142, 143, 144 ] - atom: 37 pair_distance: 6.91579185 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: [ 145, 146, 147, 148, 149, 150 ] - atom: 38 pair_distance: 9.56581879 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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