# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27a94fcd-4019-4112-88e0-039a397ea293/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 CdSe / P6_3mc (186) / materials id 1070](https://mdr.nims.go.jp/datasets/73c00f37-4d26-4058-a7b4-ec2e9d5e641e) ## 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: - [ 4.302540420000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.151270200000000, 3.726109300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.015332860000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124188910000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624188910000000 ] mass: 78.960000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499951090000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999951090000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.232420826391679, 0.134188226221864, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.268376453691254, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142544911261702 ] # c*unit_cell: lattice: - [ 4.302540420000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.151270200000000, 3.726109300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.015332860000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124188910000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624188910000000 ] mass: 78.960000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499951090000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999951090000000 ] mass: 112.411000 reduced_to: 4supercell: lattice: - [ 17.210161679999999, 0.000000000000000, 0.000000000000000 ] # a - [ -8.605080800000000, 14.904437200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.030665720000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.166666667500000, 0.333333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.416666667500000, 0.333333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.666666667500000, 0.333333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.916666667500000, 0.333333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.166666667500000, 0.583333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.416666667500000, 0.583333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 11 coordinates: [ 0.666666667500000, 0.583333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 12 coordinates: [ 0.916666667500000, 0.583333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 13 coordinates: [ 0.166666667500000, 0.833333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 14 coordinates: [ 0.416666667500000, 0.833333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 15 coordinates: [ 0.666666667500000, 0.833333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 16 coordinates: [ 0.916666667500000, 0.833333332500000, 0.062094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 17 coordinates: [ 0.166666667500000, 0.083333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 18 coordinates: [ 0.416666667500000, 0.083333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 19 coordinates: [ 0.666666667500000, 0.083333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 20 coordinates: [ 0.916666667500000, 0.083333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 21 coordinates: [ 0.166666667500000, 0.333333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 22 coordinates: [ 0.416666667500000, 0.333333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 23 coordinates: [ 0.666666667500000, 0.333333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 24 coordinates: [ 0.916666667500000, 0.333333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 25 coordinates: [ 0.166666667500000, 0.583333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 26 coordinates: [ 0.416666667500000, 0.583333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 27 coordinates: [ 0.666666667500000, 0.583333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 28 coordinates: [ 0.916666667500000, 0.583333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 29 coordinates: [ 0.166666667500000, 0.833333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 30 coordinates: [ 0.416666667500000, 0.833333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 31 coordinates: [ 0.666666667500000, 0.833333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 32 coordinates: [ 0.916666667500000, 0.833333332500000, 0.562094455000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 33 coordinates: [ 0.083333332500000, 0.166666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.333333332500000, 0.166666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.583333332500000, 0.166666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.833333332500000, 0.166666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.083333332500000, 0.416666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.333333332500000, 0.416666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.583333332500000, 0.416666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.833333332500000, 0.416666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.083333332500000, 0.666666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 42 coordinates: [ 0.333333332500000, 0.666666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 43 coordinates: [ 0.583333332500000, 0.666666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 44 coordinates: [ 0.833333332500000, 0.666666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 45 coordinates: [ 0.083333332500000, 0.916666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 46 coordinates: [ 0.333333332500000, 0.916666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 47 coordinates: [ 0.583333332500000, 0.916666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 48 coordinates: [ 0.833333332500000, 0.916666667500000, 0.312094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 49 coordinates: [ 0.083333332500000, 0.166666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 50 coordinates: [ 0.333333332500000, 0.166666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 51 coordinates: [ 0.583333332500000, 0.166666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 52 coordinates: [ 0.833333332500000, 0.166666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 53 coordinates: [ 0.083333332500000, 0.416666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 54 coordinates: [ 0.333333332500000, 0.416666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 55 coordinates: [ 0.583333332500000, 0.416666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 56 coordinates: [ 0.833333332500000, 0.416666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 57 coordinates: [ 0.083333332500000, 0.666666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 58 coordinates: [ 0.333333332500000, 0.666666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 59 coordinates: [ 0.583333332500000, 0.666666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 60 coordinates: [ 0.833333332500000, 0.666666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 61 coordinates: [ 0.083333332500000, 0.916666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 62 coordinates: [ 0.333333332500000, 0.916666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 63 coordinates: [ 0.583333332500000, 0.916666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 64 coordinates: [ 0.833333332500000, 0.916666667500000, 0.812094455000000 ] mass: 78.960000 reduced_to: 33 - symbol: Cd # 65 coordinates: [ 0.166666667500000, 0.083333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.416666667500000, 0.083333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.666666667500000, 0.083333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.916666667500000, 0.083333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.166666667500000, 0.333333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 70 coordinates: [ 0.416666667500000, 0.333333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 71 coordinates: [ 0.666666667500000, 0.333333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 72 coordinates: [ 0.916666667500000, 0.333333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 73 coordinates: [ 0.166666667500000, 0.583333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 74 coordinates: [ 0.416666667500000, 0.583333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 75 coordinates: [ 0.666666667500000, 0.583333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 76 coordinates: [ 0.916666667500000, 0.583333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 77 coordinates: [ 0.166666667500000, 0.833333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 78 coordinates: [ 0.416666667500000, 0.833333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 79 coordinates: [ 0.666666667500000, 0.833333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 80 coordinates: [ 0.916666667500000, 0.833333332500000, 0.249975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 81 coordinates: [ 0.166666667500000, 0.083333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 82 coordinates: [ 0.416666667500000, 0.083333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 83 coordinates: [ 0.666666667500000, 0.083333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 84 coordinates: [ 0.916666667500000, 0.083333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 85 coordinates: [ 0.166666667500000, 0.333333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 86 coordinates: [ 0.416666667500000, 0.333333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 87 coordinates: [ 0.666666667500000, 0.333333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 88 coordinates: [ 0.916666667500000, 0.333333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 89 coordinates: [ 0.166666667500000, 0.583333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 90 coordinates: [ 0.416666667500000, 0.583333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 91 coordinates: [ 0.666666667500000, 0.583333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 92 coordinates: [ 0.916666667500000, 0.583333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 93 coordinates: [ 0.166666667500000, 0.833333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 94 coordinates: [ 0.416666667500000, 0.833333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 95 coordinates: [ 0.666666667500000, 0.833333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 96 coordinates: [ 0.916666667500000, 0.833333332500000, 0.749975545000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 97 coordinates: [ 0.083333332500000, 0.166666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.333333332500000, 0.166666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.583333332500000, 0.166666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.833333332500000, 0.166666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.083333332500000, 0.416666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 102 coordinates: [ 0.333333332500000, 0.416666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 103 coordinates: [ 0.583333332500000, 0.416666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 104 coordinates: [ 0.833333332500000, 0.416666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 105 coordinates: [ 0.083333332500000, 0.666666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 106 coordinates: [ 0.333333332500000, 0.666666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 107 coordinates: [ 0.583333332500000, 0.666666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 108 coordinates: [ 0.833333332500000, 0.666666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 109 coordinates: [ 0.083333332500000, 0.916666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 110 coordinates: [ 0.333333332500000, 0.916666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 111 coordinates: [ 0.583333332500000, 0.916666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 112 coordinates: [ 0.833333332500000, 0.916666667500000, 0.499975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.999975545000000 ] mass: 112.411000 reduced_to: 97born_effective_charge:- # 1 (Se) - [ -2.647050720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.647050720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.699939260000000 ]- # 2 (Se) - [ -2.647050720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.647050720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.699939260000000 ]- # 3 (Cd) - [ 2.647050720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.647050720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.699939260000000 ]- # 4 (Cd) - [ 2.647050720000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.647050720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.699939260000000 ]dielectric_constant: - [ 27.489448350000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 27.489448350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 24.171256419999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0729308100000000, -0.0008041800000000, 0.0135053600000000 ] - [ 0.0053705800000000, 0.0003430900000000, 0.0126490000000000 ] - [ 0.0016797400000000, -0.0000006300000000, 0.0129446000000000 ] - [ 0.0052958900000000, -0.0003506100000000, 0.0132441700000000 ] - [ 0.0011015300000000, -0.0020901800000000, 0.0133638000000000 ] - [ 0.0011061000000000, 0.0020999400000000, 0.0125214000000000 ] - [ 0.0003389100000000, 0.0002419000000000, 0.0129379100000000 ] - [ 0.0003391700000000, -0.0002401600000000, 0.0129503500000000 ] - [ 0.0002878600000000, -0.0008036100000000, 0.0129139400000000 ] - [ -0.0000783600000000, -0.0000005000000000, 0.0129443700000000 ] - [ 0.0002881900000000, 0.0008035200000000, 0.0129748200000000 ] - [ -0.0000783800000000, -0.0000003400000000, 0.0129441900000000 ] - [ 0.0011008800000000, -0.0027901400000000, 0.0130689300000000 ] - [ 0.0003384800000000, -0.0002418000000000, 0.0129300600000000 ] - [ 0.0003395200000000, 0.0002401200000000, 0.0129582100000000 ] - [ 0.0011063900000000, 0.0027872400000000, 0.0128218100000000 ] - [ -0.0003836100000000, -0.0000000800000000, 0.0129445600000000 ] - 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