# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af0b98ad-5be5-43ad-bed7-1dcbdc3cf082/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 ZnS / P6_3mc (186) / materials id 560588](https://mdr.nims.go.jp/datasets/81039c75-f0ed-4427-8c1a-b02b507869e2) ## 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: - [ 3.781507860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.890753940000000, 3.274881870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.206662610000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000438850000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500438850000000 ] mass: 65.380000 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374561150000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874561150000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264444776269750, 0.152677263636519, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.305354525658051, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.161117183716226 ] # c*unit_cell: lattice: - [ 3.781507860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.890753940000000, 3.274881870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.206662610000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000438850000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500438850000000 ] mass: 65.380000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374561150000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874561150000000 ] mass: 32.065000 reduced_to: 4supercell: lattice: - [ 15.126031440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.563015760000000, 13.099527480000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.413325220000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.000219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 32 coordinates: [ 0.833333332500000, 0.916666667500000, 0.500219425000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.250219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.750219425000000 ] mass: 65.380000 reduced_to: 33 - symbol: S # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.187280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.687280575000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.437280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.937280575000000 ] mass: 32.065000 reduced_to: 97born_effective_charge:- # 1 (Zn) - [ 1.939553180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.939553180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.036972760000000 ]- # 2 (Zn) - [ 1.939553180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.939553180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.036972760000000 ]- # 3 (S) - [ -1.939553180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.939553180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.036972760000000 ]- # 4 (S) - [ -1.939553180000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.939553180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.036972760000000 ]dielectric_constant: - [ 6.284990970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.284990970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.366696160000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0722996100000000, 0.0010169100000000, -0.0003508900000000 ] - [ 0.0054375800000000, 0.0021281000000000, 0.0003635500000000 ] - [ 0.0012101300000000, -0.0000038300000000, -0.0011149600000000 ] - [ 0.0053951000000000, -0.0021479300000000, -0.0026011900000000 ] - [ -0.0010132700000000, -0.0015767600000000, -0.0002507400000000 ] - [ -0.0010146400000000, 0.0015616100000000, -0.0019605300000000 ] - [ 0.0007707100000000, 0.0002673900000000, -0.0008889900000000 ] - [ 0.0007678000000000, -0.0002857700000000, -0.0013263600000000 ] - [ -0.0003634000000000, -0.0009160600000000, -0.0007467500000000 ] - [ 0.0002900000000000, -0.0000100200000000, -0.0011083800000000 ] - [ -0.0003637800000000, 0.0008921900000000, -0.0014690100000000 ] - [ 0.0002902700000000, -0.0000105900000000, -0.0011080600000000 ] - [ -0.0010092200000000, -0.0058616100000000, 0.0012316300000000 ] - [ 0.0007682200000000, -0.0002854600000000, -0.0008836800000000 ] - [ 0.0007702100000000, 0.0002677300000000, -0.0013342700000000 ] - [ -0.0010176300000000, 0.0058289100000000, -0.0034426600000000 ] - 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