# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/cb6c5035-e6da-4522-abf3-a369fb0febe3/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 SiGe / P6_3mc (186) / materials id 978534](https://mdr.nims.go.jp/datasets/ac722c74-1472-4d79-a2f4-c21eb9a11887) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.898379686525482, 0.000000000000000, 0.000000000000000 ] # a - [ -1.949189843262741, 3.376095842128284, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.433165160000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.374616471480807 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.874616471480807 ] mass: 28.085500 - symbol: Ge # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000382528519200 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500382528519200 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.256516830173428, 0.148100060952298, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.296200121904597, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.155444477971400 ] # c*unit_cell: lattice: - [ 3.898379686525482, 0.000000000000000, 0.000000000000000 ] # a - [ -1.949189843262741, 3.376095842128284, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.433165160000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.374616471480807 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.874616471480807 ] mass: 28.085500 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000382528519200 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500382528519200 ] mass: 72.640000 reduced_to: 4supercell: lattice: - [ 15.593518746101928, 0.000000000000000, 0.000000000000000 ] # a - [ -7.796759373050964, 13.504383368513135, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.866330319999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.083333333333333, 0.166666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.583333333333333, 0.166666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.833333333333333, 0.166666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.083333333333333, 0.416666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.333333333333333, 0.416666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.583333333333333, 0.416666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.833333333333333, 0.416666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.083333333333333, 0.666666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.333333333333333, 0.666666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.583333333333333, 0.666666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.833333333333333, 0.666666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.083333333333333, 0.916666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.333333333333333, 0.916666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.583333333333333, 0.916666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.833333333333333, 0.916666666666667, 0.187308235740404 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.083333333333333, 0.166666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.333333333333333, 0.166666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.583333333333333, 0.166666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.833333333333333, 0.166666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.083333333333333, 0.416666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.333333333333333, 0.416666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.583333333333333, 0.416666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.833333333333333, 0.416666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.083333333333333, 0.666666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.583333333333333, 0.666666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 28 coordinates: [ 0.833333333333333, 0.666666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 29 coordinates: [ 0.083333333333333, 0.916666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 30 coordinates: [ 0.333333333333333, 0.916666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 31 coordinates: [ 0.583333333333333, 0.916666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 32 coordinates: [ 0.833333333333333, 0.916666666666667, 0.687308235740403 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 33 coordinates: [ 0.166666666666667, 0.083333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.416666666666667, 0.083333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.666666666666667, 0.083333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.916666666666667, 0.083333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.166666666666667, 0.333333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.416666666666667, 0.333333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.666666666666667, 0.333333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.916666666666667, 0.333333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.166666666666667, 0.583333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 42 coordinates: [ 0.416666666666667, 0.583333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 43 coordinates: [ 0.666666666666667, 0.583333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 44 coordinates: [ 0.916666666666667, 0.583333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 45 coordinates: [ 0.166666666666667, 0.833333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 46 coordinates: [ 0.416666666666667, 0.833333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 47 coordinates: [ 0.666666666666667, 0.833333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 48 coordinates: [ 0.916666666666667, 0.833333333333333, 0.437308235740404 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 49 coordinates: [ 0.166666666666667, 0.083333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.416666666666667, 0.083333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 51 coordinates: [ 0.666666666666667, 0.083333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 52 coordinates: [ 0.916666666666667, 0.083333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 53 coordinates: [ 0.166666666666667, 0.333333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 54 coordinates: [ 0.416666666666667, 0.333333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 55 coordinates: [ 0.666666666666667, 0.333333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 56 coordinates: [ 0.916666666666667, 0.333333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 57 coordinates: [ 0.166666666666667, 0.583333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 58 coordinates: [ 0.416666666666667, 0.583333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 59 coordinates: [ 0.666666666666667, 0.583333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 60 coordinates: [ 0.916666666666667, 0.583333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 62 coordinates: [ 0.416666666666667, 0.833333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 64 coordinates: [ 0.916666666666667, 0.833333333333333, 0.937308235740403 ] mass: 28.085500 reduced_to: 33 - symbol: Ge # 65 coordinates: [ 0.083333333333333, 0.166666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 66 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 67 coordinates: [ 0.583333333333333, 0.166666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 68 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 69 coordinates: [ 0.083333333333333, 0.416666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 70 coordinates: [ 0.333333333333333, 0.416666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 71 coordinates: [ 0.583333333333333, 0.416666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 72 coordinates: [ 0.833333333333333, 0.416666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 73 coordinates: [ 0.083333333333333, 0.666666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 74 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 75 coordinates: [ 0.583333333333333, 0.666666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 76 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 77 coordinates: [ 0.083333333333333, 0.916666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 78 coordinates: [ 0.333333333333333, 0.916666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 79 coordinates: [ 0.583333333333333, 0.916666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 80 coordinates: [ 0.833333333333333, 0.916666666666667, 0.000191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 81 coordinates: [ 0.083333333333333, 0.166666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 82 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 83 coordinates: [ 0.583333333333333, 0.166666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 85 coordinates: [ 0.083333333333333, 0.416666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 86 coordinates: [ 0.333333333333333, 0.416666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 87 coordinates: [ 0.583333333333333, 0.416666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 88 coordinates: [ 0.833333333333333, 0.416666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 89 coordinates: [ 0.083333333333333, 0.666666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 90 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 91 coordinates: [ 0.583333333333333, 0.666666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 92 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 93 coordinates: [ 0.083333333333333, 0.916666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 94 coordinates: [ 0.333333333333333, 0.916666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 95 coordinates: [ 0.583333333333333, 0.916666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 96 coordinates: [ 0.833333333333333, 0.916666666666667, 0.500191264259600 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 97 coordinates: [ 0.166666666666667, 0.083333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.416666666666667, 0.083333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 99 coordinates: [ 0.666666666666667, 0.083333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 100 coordinates: [ 0.916666666666667, 0.083333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 101 coordinates: [ 0.166666666666667, 0.333333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 102 coordinates: [ 0.416666666666667, 0.333333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 103 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 104 coordinates: [ 0.916666666666667, 0.333333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 105 coordinates: [ 0.166666666666667, 0.583333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 106 coordinates: [ 0.416666666666667, 0.583333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 107 coordinates: [ 0.666666666666667, 0.583333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 108 coordinates: [ 0.916666666666667, 0.583333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 109 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 110 coordinates: [ 0.416666666666667, 0.833333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 111 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 112 coordinates: [ 0.916666666666667, 0.833333333333333, 0.250191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 113 coordinates: [ 0.166666666666667, 0.083333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 114 coordinates: [ 0.416666666666667, 0.083333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 115 coordinates: [ 0.666666666666667, 0.083333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 116 coordinates: [ 0.916666666666667, 0.083333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 117 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 118 coordinates: [ 0.416666666666667, 0.333333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 119 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 120 coordinates: [ 0.916666666666667, 0.333333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 121 coordinates: [ 0.166666666666667, 0.583333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 122 coordinates: [ 0.416666666666667, 0.583333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 123 coordinates: [ 0.666666666666667, 0.583333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 124 coordinates: [ 0.916666666666667, 0.583333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 125 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 126 coordinates: [ 0.416666666666667, 0.833333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 127 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 128 coordinates: [ 0.916666666666667, 0.833333333333333, 0.750191264259600 ] mass: 72.640000 reduced_to: 97nac: born_effective_charge: - # 1 (Si) - [ 0.113464250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.113464250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.144307590000000 ] - # 2 (Si) - [ 0.113464250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.113464250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.144307590000000 ] - # 3 (Ge) - [ -0.113464250000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.113464250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.144307590000000 ] - # 4 (Ge) - [ -0.113464250000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.113464250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.144307590000000 ] dielectric_constant: - [ 18.930810220000005, 0.000000000000001, 0.000000000000000 ] - [ 0.000000000000000, 18.930810220000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 17.335627380000002 ] 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: [ 9, 10, 11, 12, 13, 14 ] - atom: 2 pair_distance: 3.89837969 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: [ 15, 16, 17, 18, 19, 20 ] - atom: 3 pair_distance: 7.79675937 displacements: - 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