# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a4a0ce27-700d-4556-a313-de06be5e4937/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 CdTe / P6_3mc (186) / materials id 12779](https://mdr.nims.go.jp/datasets/460b2865-4237-47e6-b9f1-9119964d403e) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.580332180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.290166090000000, 3.966684020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.502478050000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000265090000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500265090000000 ] mass: 112.411000 - symbol: Te # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374734910000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874734910000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.218324776610416, 0.126049868726373, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.252099737452745, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133289293662112 ] # c*unit_cell: lattice: - [ 4.580332180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.290166090000000, 3.966684020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.502478050000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000265090000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500265090000000 ] mass: 112.411000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374734910000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874734910000000 ] mass: 127.600000 reduced_to: 4supercell: lattice: - [ 18.321328720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -9.160664360000000, 15.866736080000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.004956099999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.000132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 32 coordinates: [ 0.833333332500000, 0.916666667500000, 0.500132545000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.250132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.750132545000000 ] mass: 112.411000 reduced_to: 33 - symbol: Te # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.187367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.687367455000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.437367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.937367455000000 ] mass: 127.600000 reduced_to: 97born_effective_charge:- # 1 (Cd) - [ 2.465676210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.465676210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.484946630000000 ]- # 2 (Cd) - [ 2.465676210000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.465676210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.484946630000000 ]- # 3 (Te) - [ -2.465676210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.465676210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.484946630000000 ]- # 4 (Te) - [ -2.465676210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.465676210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.484946630000000 ]dielectric_constant: - [ 17.874885700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 17.874885689999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 15.908480100000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0486009400000000, 0.0006311900000000, 0.0153523400000000 ] - [ 0.0027225600000000, 0.0014236900000000, 0.0158659100000000 ] - [ 0.0007478800000000, -0.0000007000000000, 0.0149047000000000 ] - [ 0.0027082000000000, -0.0014316200000000, 0.0139393700000000 ] - [ -0.0007809300000000, -0.0005867800000000, 0.0154767400000000 ] - [ -0.0007795200000000, 0.0005935900000000, 0.0143382300000000 ] - [ 0.0004086100000000, 0.0001320600000000, 0.0150210300000000 ] - [ 0.0004068100000000, -0.0001297400000000, 0.0147925700000000 ] - [ -0.0002944500000000, -0.0006001700000000, 0.0151879400000000 ] - [ 0.0001811200000000, 0.0000009500000000, 0.0149063000000000 ] - [ -0.0002948000000000, 0.0006029800000000, 0.0146241300000000 ] - [ 0.0001809800000000, 0.0000002000000000, 0.0149066600000000 ] - [ -0.0007771000000000, -0.0034465600000000, 0.0164397700000000 ] - [ 0.0004073000000000, -0.0001294100000000, 0.0150293700000000 ] - [ 0.0004080700000000, 0.0001321900000000, 0.0147825300000000 ] - [ -0.0007832200000000, 0.0034445000000000, 0.0133748000000000 ] - [ 0.0001345800000000, 0.0000010100000000, 0.0149059000000000 ] - 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