# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b13cff3d-e356-4668-a540-571b94edefc5/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 HfSe2 / P-3m1 (164) / materials id 985831](https://mdr.nims.go.jp/datasets/d53213bd-1088-410a-a43e-95a51749a8ef) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.709116310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.854558150000000, 3.212188950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.163293080000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.254753150000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.745246850000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.269605996798736, 0.155657094409708, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.311314189658737, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162250924468450 ] # c*unit_cell: lattice: - [ 3.709116310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.854558150000000, 3.212188950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.163293080000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.254753150000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.745246850000000 ] mass: 78.960000 reduced_to: 3supercell: lattice: - [ 14.836465240000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.418232600000000, 12.848755799999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.489879240000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 178.490000 reduced_to: 1 - symbol: Se # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.084917716666667 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 65 coordinates: [ 0.166666667500000, 0.083333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 66 coordinates: [ 0.416666667500000, 0.083333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 67 coordinates: [ 0.666666667500000, 0.083333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 68 coordinates: [ 0.916666667500000, 0.083333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 69 coordinates: [ 0.166666667500000, 0.333333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 70 coordinates: [ 0.416666667500000, 0.333333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 71 coordinates: [ 0.666666667500000, 0.333333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 72 coordinates: [ 0.916666667500000, 0.333333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 73 coordinates: [ 0.166666667500000, 0.583333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 74 coordinates: [ 0.416666667500000, 0.583333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 75 coordinates: [ 0.666666667500000, 0.583333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 76 coordinates: [ 0.916666667500000, 0.583333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 77 coordinates: [ 0.166666667500000, 0.833333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 78 coordinates: [ 0.416666667500000, 0.833333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 79 coordinates: [ 0.666666667500000, 0.833333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 80 coordinates: [ 0.916666667500000, 0.833333332500000, 0.418251050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 81 coordinates: [ 0.166666667500000, 0.083333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.416666667500000, 0.083333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.666666667500000, 0.083333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.916666667500000, 0.083333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.166666667500000, 0.333333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.416666667500000, 0.333333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.666666667500000, 0.333333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 88 coordinates: [ 0.916666667500000, 0.333333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 89 coordinates: [ 0.166666667500000, 0.583333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 90 coordinates: [ 0.416666667500000, 0.583333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 91 coordinates: [ 0.666666667500000, 0.583333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 92 coordinates: [ 0.916666667500000, 0.583333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 93 coordinates: [ 0.166666667500000, 0.833333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 94 coordinates: [ 0.416666667500000, 0.833333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 95 coordinates: [ 0.666666667500000, 0.833333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 96 coordinates: [ 0.916666667500000, 0.833333332500000, 0.751584383333333 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 97 coordinates: [ 0.083333332500000, 0.166666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.333333332500000, 0.166666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.583333332500000, 0.166666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.833333332500000, 0.166666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.083333332500000, 0.416666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.333333332500000, 0.416666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.583333332500000, 0.416666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.833333332500000, 0.416666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.083333332500000, 0.666666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 106 coordinates: [ 0.333333332500000, 0.666666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 107 coordinates: [ 0.583333332500000, 0.666666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 108 coordinates: [ 0.833333332500000, 0.666666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 109 coordinates: [ 0.083333332500000, 0.916666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 110 coordinates: [ 0.333333332500000, 0.916666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 111 coordinates: [ 0.583333332500000, 0.916666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 112 coordinates: [ 0.833333332500000, 0.916666667500000, 0.248415616666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.581748950000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 129 coordinates: [ 0.083333332500000, 0.166666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 130 coordinates: [ 0.333333332500000, 0.166666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 131 coordinates: [ 0.583333332500000, 0.166666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 132 coordinates: [ 0.833333332500000, 0.166666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 133 coordinates: [ 0.083333332500000, 0.416666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 134 coordinates: [ 0.333333332500000, 0.416666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 135 coordinates: [ 0.583333332500000, 0.416666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 136 coordinates: [ 0.833333332500000, 0.416666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 137 coordinates: [ 0.083333332500000, 0.666666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 138 coordinates: [ 0.333333332500000, 0.666666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 139 coordinates: [ 0.583333332500000, 0.666666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 140 coordinates: [ 0.833333332500000, 0.666666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 141 coordinates: [ 0.083333332500000, 0.916666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 142 coordinates: [ 0.333333332500000, 0.916666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 143 coordinates: [ 0.583333332500000, 0.916666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 144 coordinates: [ 0.833333332500000, 0.916666667500000, 0.915082283333333 ] mass: 78.960000 reduced_to: 97born_effective_charge:- # 1 (Hf) - [ 9.601433900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.601433900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.180542140000000 ]- # 2 (Se) - [ -4.800716950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.800716950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.090271070000000 ]- # 3 (Se) - [ -4.800716950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.800716950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.090271070000000 ]dielectric_constant: - [ 22.352140899999998, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 22.352140899999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.959850080000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0988458700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0292299900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0108661000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0288221000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009406300000000, -0.0172702400000000, 0.0080333900000000 ] - [ -0.0009615700000000, 0.0173430500000000, -0.0080726200000000 ] - [ 0.0007139300000000, 0.0010784500000000, -0.0000965400000000 ] - [ 0.0007345700000000, -0.0010616900000000, 0.0000859300000000 ] - [ 0.0025676800000000, -0.0047910500000000, -0.0004275300000000 ] - [ -0.0011292700000000, 0.0000119900000000, -0.0000026900000000 ] - [ 0.0025676800000000, 0.0047910500000000, 0.0004275300000000 ] - [ -0.0011292700000000, -0.0000119900000000, 0.0000026900000000 ] - [ -0.0009615700000000, -0.0173430500000000, 0.0080726200000000 ] - [ 0.0007139300000000, -0.0010784500000000, 0.0000965400000000 ] - [ 0.0007345700000000, 0.0010616900000000, -0.0000859300000000 ] - [ -0.0009406300000000, 0.0172702400000000, -0.0080333900000000 ] - [ -0.0011592200000000, -0.0000030300000000, 0.0000012800000000 ] - [ 0.0003232700000000, -0.0001843500000000, 0.0007950100000000 ] - [ 0.0006937800000000, -0.0000003600000000, 0.0000019900000000 ] - [ 0.0003249100000000, 0.0001861000000000, -0.0007944600000000 ] - [ -0.0005890800000000, -0.0003398300000000, -0.0003786600000000 ] - [ -0.0005835800000000, 0.0003410000000000, 0.0003811100000000 ] - [ 0.0006740600000000, 0.0004285200000000, 0.0003184100000000 ] - [ 0.0006745300000000, -0.0004276100000000, -0.0003176800000000 ] - [ 0.0000028000000000, -0.0003992900000000, 0.0000868200000000 ] - [ -0.0000365100000000, 0.0000000300000000, -0.0000005100000000 ] - [ 0.0000026900000000, 0.0003981900000000, -0.0000868300000000 ] - [ -0.0000669400000000, 0.0000014700000000, -0.0000012100000000 ] - [ -0.0002662700000000, -0.0005254400000000, 0.0004138100000000 ] - [ 0.0003665700000000, -0.0002334200000000, 0.0001658700000000 ] - [ 0.0003669600000000, 0.0002325200000000, -0.0001639000000000 ] - [ -0.0002645900000000, 0.0005260700000000, -0.0004157700000000 ] - [ -0.0011592200000000, 0.0000030300000000, -0.0000012800000000 ] - [ 0.0003232700000000, 0.0001843500000000, -0.0007950100000000 ] - [ 0.0006937800000000, 0.0000003600000000, -0.0000019900000000 ] - [ 0.0003249100000000, -0.0001861000000000, 0.0007944600000000 ] - [ -0.0002645900000000, -0.0005260700000000, 0.0004157700000000 ] - [ -0.0002662700000000, 0.0005254400000000, -0.0004138100000000 ] - [ 0.0003665700000000, 0.0002334200000000, -0.0001658700000000 ] - [ 0.0003669600000000, -0.0002325200000000, 0.0001639000000000 ] - [ 0.0000026900000000, -0.0003981900000000, 0.0000868300000000 ] - [ -0.0000669400000000, -0.0000014700000000, 0.0000012100000000 ] - [ 0.0000028000000000, 0.0003992900000000, -0.0000868200000000 ] - [ -0.0000365100000000, -0.0000000300000000, 0.0000005100000000 ] - [ -0.0005835800000000, -0.0003410000000000, -0.0003811100000000 ] - [ 0.0006740600000000, -0.0004285200000000, -0.0003184100000000 ] - [ 0.0006745300000000, 0.0004276100000000, 0.0003176800000000 ] - [ -0.0005890800000000, 0.0003398300000000, 0.0003786600000000 ] - [ 0.0122910500000000, 0.0040879100000000, 0.0301726800000000 ] - [ -0.0072449500000000, -0.0005610100000000, 0.0110003300000000 ] - [ -0.0072156600000000, 0.0005577600000000, 0.0108077400000000 ] - [ 0.0117121600000000, -0.0036853300000000, -0.0077878600000000 ] - [ 0.0035750100000000, -0.0000168300000000, 0.0109089400000000 ] - [ -0.0013931800000000, -0.0031136000000000, 0.0111827300000000 ] - [ 0.0001223800000000, 0.0000056200000000, 0.0108941700000000 ] - [ -0.0014084500000000, 0.0031206400000000, 0.0106086200000000 ] - [ -0.0000821700000000, 0.0002636100000000, 0.0108540500000000 ] - [ -0.0000876300000000, -0.0002680400000000, 0.0109379700000000 ] - [ -0.0011287800000000, -0.0037622300000000, 0.0110854100000000 ] - [ -0.0011341800000000, 0.0037770100000000, 0.0107040400000000 ] - [ 0.0005318700000000, 0.0017665100000000, 0.0101217700000000 ] - [ -0.0005454600000000, 0.0000057400000000, 0.0108944900000000 ] - [ 0.0005001200000000, -0.0017658600000000, 0.0116657500000000 ] - [ 0.0052715300000000, 0.0000981500000000, 0.0108021600000000 ] - [ 0.0003076900000000, -0.0000642100000000, 0.0109518000000000 ] - [ -0.0003252100000000, 0.0000268200000000, 0.0107591000000000 ] - [ -0.0003260500000000, -0.0000271800000000, 0.0110288100000000 ] - [ 0.0003080000000000, 0.0000655600000000, 0.0108356000000000 ] - [ 0.0001528700000000, -0.0000006800000000, 0.0108932900000000 ] - [ 0.0000169500000000, -0.0002505800000000, 0.0108546900000000 ] - [ -0.0002615400000000, -0.0000005500000000, 0.0108943200000000 ] - [ 0.0000178100000000, 0.0002508000000000, 0.0109326100000000 ] - [ -0.0000347100000000, 0.0001283300000000, 0.0108678100000000 ] - [ -0.0000349000000000, -0.0001275800000000, 0.0109202700000000 ] - [ 0.0000393300000000, -0.0001582400000000, 0.0109897100000000 ] - [ 0.0000397800000000, 0.0001581900000000, 0.0107980900000000 ] - [ -0.0001617800000000, 0.0001817200000000, 0.0107011200000000 ] - [ -0.0002564800000000, 0.0000003400000000, 0.0108939200000000 ] - [ -0.0001622600000000, -0.0001818600000000, 0.0110871300000000 ] - [ 0.0004202700000000, 0.0000006200000000, 0.0108935600000000 ] - [ 0.0000701000000000, 0.0000922100000000, 0.0113347700000000 ] - [ -0.0001254100000000, -0.0000398100000000, 0.0110493100000000 ] - [ -0.0001255500000000, 0.0000402200000000, 0.0107396900000000 ] - [ 0.0000714300000000, -0.0000943500000000, 0.0104557900000000 ] - [ 0.0002072800000000, -0.0000010500000000, 0.0108934000000000 ] - [ -0.0000463000000000, -0.0000875400000000, 0.0110265200000000 ] - [ -0.0001016300000000, 0.0000000500000000, 0.0108940400000000 ] - [ -0.0000466700000000, 0.0000870400000000, 0.0107618800000000 ] - [ -0.0000068100000000, 0.0001051600000000, 0.0109149700000000 ] - [ -0.0000061000000000, -0.0001047200000000, 0.0108728400000000 ] - [ 0.0000241400000000, -0.0000446500000000, 0.0108708300000000 ] - [ 0.0000243400000000, 0.0000449200000000, 0.0109160800000000 ] - [ 0.0001745300000000, 0.0000184500000000, 0.0112540700000000 ] - [ -0.0001882400000000, -0.0000000300000000, 0.0108939700000000 ] - [ 0.0001779300000000, -0.0000173800000000, 0.0105351600000000 ] - [ -0.0000907400000000, 0.0000014000000000, 0.0109002400000000 ] - [ -0.0000907400000000, -0.0000014000000000, -0.0109002400000000 ] - [ 0.0001745300000000, -0.0000184500000000, -0.0112540700000000 ] - [ -0.0001882400000000, 0.0000000300000000, -0.0108939700000000 ] - [ 0.0001779300000000, 0.0000173800000000, -0.0105351600000000 ] - [ 0.0000241400000000, 0.0000446500000000, -0.0108708300000000 ] - [ 0.0000243400000000, -0.0000449200000000, -0.0109160800000000 ] - [ -0.0000068100000000, -0.0001051600000000, -0.0109149700000000 ] - [ -0.0000061000000000, 0.0001047200000000, -0.0108728400000000 ] - [ -0.0000463000000000, 0.0000875400000000, -0.0110265200000000 ] - [ -0.0001016300000000, -0.0000000500000000, -0.0108940400000000 ] - [ -0.0000466700000000, -0.0000870400000000, -0.0107618800000000 ] - [ 0.0002072800000000, 0.0000010500000000, -0.0108934000000000 ] - [ 0.0000701000000000, -0.0000922100000000, -0.0113347700000000 ] - [ -0.0001254100000000, 0.0000398100000000, -0.0110493100000000 ] - [ -0.0001255500000000, -0.0000402200000000, -0.0107396900000000 ] - [ 0.0000714300000000, 0.0000943500000000, -0.0104557900000000 ] - [ 0.0004202700000000, -0.0000006200000000, -0.0108935600000000 ] - [ -0.0001617800000000, -0.0001817200000000, -0.0107011200000000 ] - [ -0.0002564800000000, -0.0000003400000000, -0.0108939200000000 ] - [ -0.0001622600000000, 0.0001818600000000, -0.0110871300000000 ] - [ 0.0000393300000000, 0.0001582400000000, -0.0109897100000000 ] - [ 0.0000397800000000, -0.0001581900000000, -0.0107980900000000 ] - [ -0.0000347100000000, -0.0001283300000000, -0.0108678100000000 ] - [ -0.0000349000000000, 0.0001275800000000, -0.0109202700000000 ] - [ 0.0000169500000000, 0.0002505800000000, -0.0108546900000000 ] - [ -0.0002615400000000, 0.0000005500000000, -0.0108943200000000 ] - [ 0.0000178100000000, -0.0002508000000000, -0.0109326100000000 ] - [ 0.0001528700000000, 0.0000006800000000, -0.0108932900000000 ] - [ 0.0003076900000000, 0.0000642100000000, -0.0109518000000000 ] - [ -0.0003252100000000, -0.0000268200000000, -0.0107591000000000 ] - [ -0.0003260500000000, 0.0000271800000000, -0.0110288100000000 ] - [ 0.0003080000000000, -0.0000655600000000, -0.0108356000000000 ] - [ 0.0052715300000000, -0.0000981500000000, -0.0108021600000000 ] - [ 0.0005318700000000, -0.0017665100000000, -0.0101217700000000 ] - [ -0.0005454600000000, -0.0000057400000000, -0.0108944900000000 ] - [ 0.0005001200000000, 0.0017658600000000, -0.0116657500000000 ] - [ -0.0011287800000000, 0.0037622300000000, -0.0110854100000000 ] - [ -0.0011341800000000, -0.0037770100000000, -0.0107040400000000 ] - [ -0.0000821700000000, -0.0002636100000000, -0.0108540500000000 ] - [ -0.0000876300000000, 0.0002680400000000, -0.0109379700000000 ] - [ -0.0013931800000000, 0.0031136000000000, -0.0111827300000000 ] - [ 0.0001223800000000, -0.0000056200000000, -0.0108941700000000 ] - [ -0.0014084500000000, -0.0031206400000000, -0.0106086200000000 ] - [ 0.0035750100000000, 0.0000168300000000, -0.0109089400000000 ] - [ 0.0122910500000000, -0.0040879100000000, -0.0301726800000000 ] - [ -0.0072449500000000, 0.0005610100000000, -0.0110003300000000 ] - [ -0.0072156600000000, -0.0005577600000000, -0.0108077400000000 ] - [ 0.0117121600000000, 0.0036853300000000, 0.0077878600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0852763300000000 ] - [ -0.0000042100000000, -0.0092986900000000, -0.0118065500000000 ] - [ 0.0000000000000000, 0.0004945900000000, 0.0004894800000000 ] - [ 0.0000042100000000, -0.0092986900000000, -0.0118065500000000 ] - [ 0.0080550100000000, 0.0046457000000000, -0.0118065500000000 ] - [ -0.0080550100000000, 0.0046457000000000, -0.0118065500000000 ] - [ -0.0000897300000000, -0.0000518000000000, 0.0001053800000000 ] - [ 0.0000897300000000, -0.0000518000000000, 0.0001053800000000 ] - [ -0.0004283300000000, -0.0002472900000000, 0.0004894800000000 ] - [ 0.0000000000000000, 0.0001060600000000, 0.0000939700000000 ] - [ 0.0004283300000000, -0.0002472900000000, 0.0004894800000000 ] - [ 0.0000000000000000, 0.0001036100000000, 0.0001053800000000 ] - [ 0.0080508000000000, 0.0046530000000000, -0.0118065500000000 ] - [ 0.0000918500000000, -0.0000530300000000, 0.0000939700000000 ] - [ -0.0000918500000000, -0.0000530300000000, 0.0000939700000000 ] - [ -0.0080508000000000, 0.0046530000000000, -0.0118065500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010260000000000 ] - [ 0.0007921200000000, -0.0000221600000000, 0.0005945400000000 ] - [ 0.0000000000000000, -0.0001006800000000, -0.0000678400000000 ] - [ -0.0007921200000000, -0.0000221600000000, 0.0005945400000000 ] - [ -0.0003768700000000, 0.0006970800000000, 0.0005945400000000 ] - [ 0.0003768700000000, 0.0006970800000000, 0.0005945400000000 ] - [ 0.0003185400000000, 0.0001839100000000, 0.0001910100000000 ] - [ -0.0003185400000000, 0.0001839100000000, 0.0001910100000000 ] - [ 0.0000871900000000, 0.0000503400000000, -0.0000678400000000 ] - [ 0.0000000000000000, 0.0001898200000000, -0.0000377900000000 ] - [ -0.0000871900000000, 0.0000503400000000, -0.0000678400000000 ] - [ 0.0000000000000000, -0.0003678200000000, 0.0001910100000000 ] - [ 0.0004152500000000, -0.0006749100000000, 0.0005945400000000 ] - [ 0.0001643900000000, -0.0000949100000000, -0.0000377900000000 ] - [ -0.0001643900000000, -0.0000949100000000, -0.0000377900000000 ] - [ -0.0004152500000000, -0.0006749100000000, 0.0005945400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010294500000000 ] - [ -0.0007965300000000, -0.0000184800000000, 0.0005937000000000 ] - [ 0.0000000000000000, -0.0000995600000000, -0.0000670500000000 ] - [ 0.0007965300000000, -0.0000184800000000, 0.0005937000000000 ] - [ 0.0004142700000000, -0.0006805700000000, 0.0005937000000000 ] - [ -0.0004142700000000, -0.0006805700000000, 0.0005937000000000 ] - [ -0.0001646200000000, -0.0000950400000000, -0.0000384700000000 ] - [ 0.0001646200000000, -0.0000950400000000, -0.0000384700000000 ] - [ 0.0000862200000000, 0.0000497800000000, -0.0000670500000000 ] - [ 0.0000000000000000, -0.0003671200000000, 0.0001888100000000 ] - [ -0.0000862200000000, 0.0000497800000000, -0.0000670500000000 ] - [ 0.0000000000000000, 0.0001900800000000, -0.0000384700000000 ] - [ -0.0003822600000000, 0.0006990500000000, 0.0005937000000000 ] - [ -0.0003179300000000, 0.0001835600000000, 0.0001888100000000 ] - [ 0.0003179300000000, 0.0001835600000000, 0.0001888100000000 ] - [ 0.0003822600000000, 0.0006990500000000, 0.0005937000000000 ] - [ 0.0127400200000000, 0.0073554500000000, 0.0327409700000000 ] - [ 0.0004336000000000, 0.0000527500000000, 0.0114223600000000 ] - [ -0.0004336000000000, 0.0000527500000000, 0.0114223600000000 ] - [ -0.0127400200000000, 0.0073554500000000, 0.0327409700000000 ] - [ 0.0000000000000000, 0.0003763200000000, 0.0133415000000000 ] - [ 0.0002624900000000, 0.0003491400000000, 0.0114223600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0108963100000000 ] - [ -0.0002624900000000, 0.0003491400000000, 0.0114223600000000 ] - [ 0.0001060600000000, 0.0000612300000000, 0.0109991500000000 ] - [ -0.0001060600000000, 0.0000612300000000, 0.0109991500000000 ] - [ -0.0001711200000000, -0.0004018900000000, 0.0114223600000000 ] - [ 0.0001711200000000, -0.0004018900000000, 0.0114223600000000 ] - [ 0.0003259000000000, -0.0001881600000000, 0.0133415000000000 ] - [ 0.0000000000000000, -0.0001224600000000, 0.0109991500000000 ] - [ -0.0003259000000000, -0.0001881600000000, 0.0133415000000000 ] - [ 0.0000000000000000, -0.0147109000000000, 0.0327409700000000 ] - [ -0.0001584500000000, -0.0000914800000000, 0.0107031100000000 ] - [ -0.0002359000000000, 0.0000410300000000, 0.0107407500000000 ] - [ 0.0002359000000000, 0.0000410300000000, 0.0107407500000000 ] - [ 0.0001584500000000, -0.0000914800000000, 0.0107031100000000 ] - [ 0.0000000000000000, -0.0003686200000000, 0.0106536200000000 ] - [ -0.0000824100000000, -0.0002248100000000, 0.0107407500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0107610800000000 ] - [ 0.0000824100000000, -0.0002248100000000, 0.0107407500000000 ] - [ 0.0000124500000000, 0.0000071900000000, 0.0109022800000000 ] - [ -0.0000124500000000, 0.0000071900000000, 0.0109022800000000 ] - [ 0.0001534800000000, 0.0001837800000000, 0.0107407500000000 ] - [ -0.0001534800000000, 0.0001837800000000, 0.0107407500000000 ] - [ -0.0003192400000000, 0.0001843100000000, 0.0106536200000000 ] - [ 0.0000000000000000, -0.0000143700000000, 0.0109022800000000 ] - [ 0.0003192400000000, 0.0001843100000000, 0.0106536200000000 ] - [ 0.0000000000000000, 0.0001829700000000, 0.0107031100000000 ] - [ 0.0000636000000000, 0.0000367200000000, 0.0104974700000000 ] - [ 0.0000799500000000, 0.0000583700000000, 0.0109509800000000 ] - [ -0.0000799500000000, 0.0000583700000000, 0.0109509800000000 ] - [ -0.0000636000000000, 0.0000367200000000, 0.0104974700000000 ] - [ 0.0000000000000000, 0.0000596400000000, 0.0107295600000000 ] - [ 0.0000905300000000, 0.0000400600000000, 0.0109509800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0108539300000000 ] - [ -0.0000905300000000, 0.0000400600000000, 0.0109509800000000 ] - [ -0.0000228800000000, -0.0000132100000000, 0.0108725000000000 ] - [ 0.0000228800000000, -0.0000132100000000, 0.0108725000000000 ] - [ 0.0000105700000000, -0.0000984300000000, 0.0109509800000000 ] - [ -0.0000105700000000, -0.0000984300000000, 0.0109509800000000 ] - [ 0.0000516500000000, -0.0000298200000000, 0.0107295600000000 ] - [ 0.0000000000000000, 0.0000264200000000, 0.0108725000000000 ] - [ -0.0000516500000000, -0.0000298200000000, 0.0107295600000000 ] - [ 0.0000000000000000, -0.0000734300000000, 0.0104974700000000 ] - [ 0.0000000000000000, -0.0000674500000000, -0.0112784200000000 ] - [ -0.0000530200000000, -0.0000306100000000, -0.0110670100000000 ] - [ 0.0000000000000000, 0.0000257000000000, -0.0109169200000000 ] - [ 0.0000530200000000, -0.0000306100000000, -0.0110670100000000 ] - [ -0.0000107500000000, -0.0000989000000000, -0.0108388700000000 ] - [ 0.0000107500000000, -0.0000989000000000, -0.0108388700000000 ] - [ 0.0000222600000000, -0.0000128500000000, -0.0109169200000000 ] - [ -0.0000222600000000, -0.0000128500000000, -0.0109169200000000 ] - [ -0.0000910200000000, 0.0000401400000000, -0.0108388700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0109353200000000 ] - [ 0.0000910200000000, 0.0000401400000000, -0.0108388700000000 ] - [ 0.0000000000000000, 0.0000612200000000, -0.0110670100000000 ] - [ -0.0000584100000000, 0.0000337200000000, -0.0112784200000000 ] - [ -0.0000802700000000, 0.0000587600000000, -0.0108388700000000 ] - [ 0.0000802700000000, 0.0000587600000000, -0.0108388700000000 ] - [ 0.0000584100000000, 0.0000337200000000, -0.0112784200000000 ] - [ 0.0000000000000000, 0.0001847200000000, -0.0110878400000000 ] - [ 0.0003204700000000, 0.0001850200000000, -0.0111358600000000 ] - [ 0.0000000000000000, -0.0000147200000000, -0.0108874600000000 ] - [ -0.0003204700000000, 0.0001850200000000, -0.0111358600000000 ] - [ -0.0001525300000000, 0.0001839300000000, -0.0110485500000000 ] - [ 0.0001525300000000, 0.0001839300000000, -0.0110485500000000 ] - [ -0.0000127500000000, 0.0000073600000000, -0.0108874600000000 ] - [ 0.0000127500000000, 0.0000073600000000, -0.0108874600000000 ] - [ 0.0000830300000000, -0.0002240600000000, -0.0110485500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0110250600000000 ] - [ -0.0000830300000000, -0.0002240600000000, -0.0110485500000000 ] - [ 0.0000000000000000, -0.0003700400000000, -0.0111358600000000 ] - [ 0.0001599700000000, -0.0000923600000000, -0.0110878400000000 ] - [ 0.0002355500000000, 0.0000401200000000, -0.0110485500000000 ] - [ -0.0002355500000000, 0.0000401200000000, -0.0110485500000000 ] - [ -0.0001599700000000, -0.0000923600000000, -0.0110878400000000 ] - [ 0.0000000000000000, -0.0141301200000000, 0.0106642200000000 ] - [ -0.0003461800000000, -0.0001998700000000, -0.0084443400000000 ] - [ 0.0000000000000000, -0.0001210800000000, -0.0107934000000000 ] - [ 0.0003461800000000, -0.0001998700000000, -0.0084443400000000 ] - [ 0.0001693600000000, -0.0004011900000000, -0.0103566100000000 ] - [ -0.0001693600000000, -0.0004011900000000, -0.0103566100000000 ] - [ -0.0001048600000000, 0.0000605400000000, -0.0107934000000000 ] - [ 0.0001048600000000, 0.0000605400000000, -0.0107934000000000 ] - [ -0.0002627600000000, 0.0003472700000000, -0.0103566100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0108925200000000 ] - [ 0.0002627600000000, 0.0003472700000000, -0.0103566100000000 ] - [ 0.0000000000000000, 0.0003997400000000, -0.0084443400000000 ] - [ -0.0122370400000000, 0.0070650600000000, 0.0106642200000000 ] - [ -0.0004321200000000, 0.0000539200000000, -0.0103566100000000 ] - [ 0.0004321200000000, 0.0000539200000000, -0.0103566100000000 ] - [ 0.0122370400000000, 0.0070650600000000, 0.0106642200000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0117311200000000, 0.0036459700000000, 0.0121329000000000 ] - [ 0.0122685600000000, -0.0041262800000000, -0.0128455100000000 ] - [ -0.0072418600000000, -0.0002517400000000, -0.0004351300000000 ] - [ -0.0072208100000000, 0.0002454800000000, 0.0004307900000000 ] - [ 0.0004977900000000, 0.0017637700000000, 0.0003343200000000 ] - [ 0.0052717400000000, -0.0000378300000000, 0.0000229500000000 ] - [ 0.0005336900000000, -0.0017691100000000, -0.0003377900000000 ] - [ -0.0005452900000000, -0.0000070300000000, 0.0000029500000000 ] - [ -0.0000876500000000, 0.0002678700000000, 0.0001064200000000 ] - [ -0.0011443600000000, 0.0029749700000000, 0.0001746300000000 ] - [ -0.0011189300000000, -0.0029487400000000, -0.0001660800000000 ] - [ -0.0000826500000000, -0.0002634600000000, -0.0001047400000000 ] - [ 0.0035752300000000, 0.0000069000000000, 0.0000032900000000 ] - [ -0.0014051100000000, 0.0039341700000000, -0.0002624000000000 ] - [ 0.0001224000000000, 0.0000059600000000, 0.0000017400000000 ] - [ -0.0013968100000000, -0.0039172300000000, 0.0002627900000000 ] - [ 0.0000698800000000, 0.0000927300000000, 0.0000638600000000 ] - [ 0.0000729400000000, -0.0000942400000000, -0.0000584000000000 ] - [ -0.0001252500000000, 0.0000418400000000, -0.0000797600000000 ] - [ -0.0001263600000000, -0.0000416300000000, 0.0000796300000000 ] - [ 0.0001741400000000, 0.0000183400000000, 0.0000531300000000 ] - [ -0.0000905800000000, 0.0000002200000000, 0.0000001900000000 ] - [ 0.0001788100000000, -0.0000180300000000, -0.0000515500000000 ] - [ -0.0001880600000000, -0.0000004800000000, -0.0000008200000000 ] - [ -0.0000068400000000, 0.0001049400000000, -0.0000222400000000 ] - [ 0.0000241500000000, 0.0000470100000000, -0.0000104000000000 ] - [ 0.0000244300000000, -0.0000460700000000, 0.0000113300000000 ] - [ -0.0000062100000000, -0.0001046800000000, 0.0000222500000000 ] - [ 0.0002078200000000, -0.0000014600000000, 0.0000005600000000 ] - [ -0.0000462900000000, 0.0000856700000000, -0.0000909200000000 ] - [ -0.0001015300000000, 0.0000005400000000, -0.0000001300000000 ] - [ -0.0000468700000000, -0.0000860000000000, 0.0000902800000000 ] - [ 0.0003086300000000, -0.0000648000000000, -0.0001580500000000 ] - [ 0.0003080900000000, 0.0000647100000000, 0.0001599300000000 ] - [ -0.0003264900000000, 0.0000530100000000, 0.0002361000000000 ] - [ -0.0003260400000000, -0.0000522800000000, -0.0002351200000000 ] - [ -0.0001624900000000, 0.0001812500000000, -0.0003201200000000 ] - [ 0.0004204600000000, -0.0000011800000000, 0.0000002300000000 ] - [ -0.0001621400000000, -0.0001827500000000, 0.0003199100000000 ] - [ -0.0002566100000000, -0.0000003200000000, 0.0000002300000000 ] - [ -0.0000352200000000, 0.0001281700000000, 0.0000129900000000 ] - [ 0.0000384300000000, 0.0002379600000000, -0.0001536000000000 ] - [ 0.0000403800000000, -0.0002383800000000, 0.0001525600000000 ] - [ -0.0000348300000000, -0.0001277600000000, -0.0000124600000000 ] - [ 0.0001529500000000, 0.0000005700000000, 0.0000006000000000 ] - [ 0.0000164000000000, 0.0001717300000000, 0.0000829100000000 ] - [ -0.0002618600000000, 0.0000009000000000, -0.0000005000000000 ] - [ 0.0000181100000000, -0.0001708000000000, -0.0000820500000000 ] - [ -0.0646943600000000, 0.0005396900000000, 0.0115717000000000 ] - [ 0.0085917500000000, 0.0012574500000000, 0.0102888500000000 ] - [ 0.0033773200000000, 0.0000055900000000, 0.0108973200000000 ] - [ 0.0084572000000000, -0.0012335100000000, 0.0115092000000000 ] - [ 0.0008776000000000, -0.0031687600000000, 0.0108319600000000 ] - [ 0.0008668600000000, 0.0031759500000000, 0.0109701900000000 ] - [ 0.0000152600000000, 0.0000779700000000, 0.0108826600000000 ] - [ 0.0000193900000000, -0.0000783700000000, 0.0109082200000000 ] - [ 0.0007900400000000, -0.0014999300000000, 0.0107925900000000 ] - [ -0.0001180600000000, -0.0000022000000000, 0.0108957200000000 ] - [ 0.0007846000000000, 0.0014906900000000, 0.0110004300000000 ] - [ -0.0001181100000000, -0.0000027900000000, 0.0108958100000000 ] - [ 0.0008737700000000, -0.0056816700000000, 0.0102178500000000 ] - [ 0.0000167600000000, -0.0000791000000000, 0.0109672400000000 ] - [ 0.0000179800000000, 0.0000773000000000, 0.0108240200000000 ] - [ 0.0008705800000000, 0.0056447300000000, 0.0115766300000000 ] - [ -0.0000394000000000, 0.0000000000000000, 0.0108951300000000 ] - [ 0.0000220200000000, 0.0000159900000000, 0.0109267400000000 ] - [ 0.0000654600000000, -0.0000000600000000, 0.0108957700000000 ] - [ 0.0000233300000000, -0.0000157100000000, 0.0108639200000000 ] - [ -0.0000147400000000, -0.0000110200000000, 0.0109253600000000 ] - [ -0.0000152000000000, 0.0000113000000000, 0.0108660900000000 ] - [ 0.0000469000000000, 0.0000379700000000, 0.0109058400000000 ] - [ 0.0000477900000000, -0.0000373800000000, 0.0108860900000000 ] - [ -0.0000124200000000, -0.0000452300000000, 0.0109178300000000 ] - [ 0.0000150000000000, -0.0000002800000000, 0.0108955300000000 ] - [ -0.0000126600000000, 0.0000448300000000, 0.0108739200000000 ] - [ -0.0000178700000000, 0.0000004100000000, 0.0108954200000000 ] - [ -0.0000199900000000, -0.0000344700000000, 0.0109562900000000 ] - [ 0.0000543800000000, -0.0000228600000000, 0.0109174300000000 ] - [ 0.0000548000000000, 0.0000228400000000, 0.0108744100000000 ] - [ -0.0000190600000000, 0.0000354700000000, 0.0108343000000000 ] - [ -0.0000393700000000, 0.0000001400000000, 0.0108954700000000 ] - [ 0.0000225900000000, 0.0000108000000000, 0.0106239200000000 ] - [ 0.0000654100000000, -0.0000000600000000, 0.0108950800000000 ] - [ 0.0000227700000000, -0.0000104200000000, 0.0111674400000000 ] - [ -0.0000193900000000, -0.0000088300000000, 0.0111175000000000 ] - [ -0.0000196600000000, 0.0000081600000000, 0.0106744300000000 ] - [ 0.0000545700000000, 0.0000227900000000, 0.0108854400000000 ] - [ 0.0000545600000000, -0.0000228500000000, 0.0109062800000000 ] - [ -0.0000124100000000, -0.0000450300000000, 0.0108837700000000 ] - [ -0.0000178200000000, -0.0000000100000000, 0.0108965900000000 ] - [ -0.0000127000000000, 0.0000449600000000, 0.0109072600000000 ] - [ 0.0000150100000000, -0.0000001100000000, 0.0108956300000000 ] - [ -0.0000147500000000, -0.0000375500000000, 0.0108451600000000 ] - [ 0.0000472700000000, -0.0000374300000000, 0.0108049900000000 ] - [ 0.0000474600000000, 0.0000379200000000, 0.0109871800000000 ] - [ -0.0000151400000000, 0.0000376400000000, 0.0109456300000000 ] - [ 0.0002559800000000, -0.0000773000000000, -0.0112376600000000 ] - [ 0.0002577800000000, 0.0000803300000000, -0.0105475200000000 ] - [ -0.0000022200000000, 0.0000140800000000, -0.0108482400000000 ] - [ -0.0000017200000000, -0.0000138900000000, -0.0109428100000000 ] - [ -0.0000008000000000, -0.0000134900000000, -0.0109294800000000 ] - [ -0.0000025600000000, -0.0000004700000000, -0.0108959300000000 ] - [ -0.0000009100000000, 0.0000132000000000, -0.0108627800000000 ] - [ 0.0000145500000000, 0.0000000600000000, -0.0108956900000000 ] - [ -0.0000250300000000, 0.0000007900000000, -0.0108816400000000 ] - [ 0.0000142800000000, -0.0000122100000000, -0.0108702600000000 ] - [ 0.0000145800000000, 0.0000119600000000, -0.0109210800000000 ] - [ -0.0000251000000000, -0.0000004900000000, -0.0109096400000000 ] - [ 0.0001203900000000, 0.0000020000000000, -0.0109002900000000 ] - [ -0.0000430800000000, 0.0000231800000000, -0.0108613100000000 ] - [ 0.0000353700000000, 0.0000001100000000, -0.0108955800000000 ] - [ -0.0000420200000000, -0.0000229800000000, -0.0109309100000000 ] - [ -0.0001059000000000, -0.0000055100000000, -0.0108978600000000 ] - [ -0.0001054200000000, 0.0000061600000000, -0.0108941100000000 ] - [ 0.0001826800000000, 0.0000554800000000, -0.0109898100000000 ] - [ 0.0001828900000000, -0.0000552600000000, -0.0108018900000000 ] - [ 0.0000762400000000, -0.0001168300000000, -0.0108130700000000 ] - [ -0.0001601200000000, 0.0000004200000000, -0.0108958500000000 ] - [ 0.0000759100000000, 0.0001170100000000, -0.0109781600000000 ] - [ 0.0000011800000000, -0.0000001400000000, -0.0108959300000000 ] - [ -0.0000196800000000, -0.0000617900000000, -0.0109073500000000 ] - [ 0.0000547100000000, -0.0000787000000000, -0.0108510000000000 ] - [ 0.0000536100000000, 0.0000782600000000, -0.0109401100000000 ] - [ -0.0000198500000000, 0.0000614700000000, -0.0108843600000000 ] - [ -0.0001157500000000, -0.0000001700000000, -0.0108957900000000 ] - [ -0.0000260100000000, -0.0000775200000000, -0.0109015300000000 ] - [ 0.0001901200000000, -0.0000004300000000, -0.0108957200000000 ] - [ -0.0000265800000000, 0.0000770400000000, -0.0108904900000000 ] - [ 0.0019690500000000, -0.0025372800000000, -0.0061276300000000 ] - [ 0.0019481800000000, 0.0025473600000000, -0.0156996600000000 ] - [ 0.0001782200000000, 0.0003753200000000, -0.0109132100000000 ] - [ 0.0001837900000000, -0.0003720300000000, -0.0108824300000000 ] - [ -0.0000249400000000, -0.0004964500000000, -0.0109940700000000 ] - [ 0.0020115600000000, -0.0000403000000000, -0.0108810100000000 ] - [ -0.0000328900000000, 0.0004931600000000, -0.0107969100000000 ] - [ 0.0002649200000000, 0.0000009100000000, -0.0108963500000000 ] - [ -0.0006750600000000, -0.0001227300000000, -0.0110112600000000 ] - [ 0.0007769300000000, -0.0017366400000000, -0.0109883500000000 ] - [ 0.0007723900000000, 0.0017232200000000, -0.0108064700000000 ] - [ -0.0006771300000000, 0.0001197100000000, -0.0107833300000000 ] - [ -0.0024448300000000, 0.0000034100000000, -0.0108969400000000 ] - [ 0.0083573000000000, -0.0036570900000000, -0.0130414200000000 ] - [ 0.0037710900000000, -0.0000006500000000, -0.0108935300000000 ] - [ 0.0083195500000000, 0.0036483000000000, -0.0087475600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0186612700000000, 0.0107740900000000, 0.0215845300000000 ] - [ -0.0186612700000000, 0.0107740900000000, 0.0215845300000000 ] - [ -0.0000944100000000, 0.0002790100000000, 0.0005372000000000 ] - [ 0.0000944100000000, 0.0002790100000000, 0.0005372000000000 ] - [ -0.0007731100000000, 0.0004463600000000, 0.0024484400000000 ] - [ 0.0000000000000000, -0.0215481800000000, 0.0215845300000000 ] - [ 0.0007731100000000, 0.0004463600000000, 0.0024484400000000 ] - [ 0.0000000000000000, 0.0000477800000000, 0.0001022400000000 ] - [ -0.0000413800000000, -0.0000238900000000, 0.0001022400000000 ] - [ -0.0001944300000000, -0.0002212600000000, 0.0005372000000000 ] - [ 0.0001944300000000, -0.0002212600000000, 0.0005372000000000 ] - [ 0.0000413800000000, -0.0000238900000000, 0.0001022400000000 ] - [ 0.0000000000000000, -0.0008927100000000, 0.0024484400000000 ] - [ -0.0002888300000000, -0.0000577500000000, 0.0005372000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000038300000000 ] - [ 0.0002888300000000, -0.0000577500000000, 0.0005372000000000 ] - [ 0.0004400100000000, 0.0002540400000000, -0.0003865600000000 ] - [ -0.0004400100000000, 0.0002540400000000, -0.0003865600000000 ] - [ -0.0001552200000000, 0.0000634000000000, 0.0000561600000000 ] - [ 0.0001552200000000, 0.0000634000000000, 0.0000561600000000 ] - [ 0.0003588100000000, -0.0002071600000000, -0.0001671900000000 ] - [ 0.0000000000000000, -0.0005080800000000, -0.0003865600000000 ] - [ -0.0003588100000000, -0.0002071600000000, -0.0001671900000000 ] - [ 0.0000000000000000, -0.0000247000000000, -0.0000221300000000 ] - [ 0.0000213900000000, 0.0000123500000000, -0.0000221300000000 ] - [ 0.0000227000000000, -0.0001661200000000, 0.0000561600000000 ] - [ -0.0000227000000000, -0.0001661200000000, 0.0000561600000000 ] - [ -0.0000213900000000, 0.0000123500000000, -0.0000221300000000 ] - [ 0.0000000000000000, 0.0004143200000000, -0.0001671900000000 ] - [ -0.0001325200000000, 0.0001027200000000, 0.0000561600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000409500000000 ] - [ 0.0001325200000000, 0.0001027200000000, 0.0000561600000000 ] - [ 0.0000575300000000, 0.0000332100000000, -0.0001943100000000 ] - [ -0.0000575300000000, 0.0000332100000000, -0.0001943100000000 ] - [ 0.0001355200000000, 0.0000329000000000, -0.0001545100000000 ] - [ -0.0001355200000000, 0.0000329000000000, -0.0001545100000000 ] - [ -0.0001936800000000, 0.0001118200000000, -0.0002420100000000 ] - [ 0.0000000000000000, -0.0000664300000000, -0.0001943100000000 ] - [ 0.0001936800000000, 0.0001118200000000, -0.0002420100000000 ] - [ 0.0000000000000000, 0.0000304700000000, 0.0000075600000000 ] - [ -0.0000263800000000, -0.0000152300000000, 0.0000075600000000 ] - [ -0.0000962600000000, 0.0001009100000000, -0.0001545100000000 ] - [ 0.0000962600000000, 0.0001009100000000, -0.0001545100000000 ] - [ 0.0000263800000000, -0.0000152300000000, 0.0000075600000000 ] - [ 0.0000000000000000, -0.0002236500000000, -0.0002420100000000 ] - [ 0.0000392600000000, -0.0001338200000000, -0.0001545100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001332300000000 ] - [ -0.0000392600000000, -0.0001338200000000, -0.0001545100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0753141000000000 ] - [ 0.0006053500000000, 0.0004325500000000, 0.0097190600000000 ] - [ 0.0000000000000000, 0.0001198100000000, 0.0109396100000000 ] - [ -0.0006053500000000, 0.0004325500000000, 0.0097190600000000 ] - [ -0.0006772700000000, 0.0003079700000000, 0.0097190600000000 ] - [ 0.0006772700000000, 0.0003079700000000, 0.0097190600000000 ] - [ -0.0000723900000000, -0.0000417900000000, 0.0107036200000000 ] - [ 0.0000723900000000, -0.0000417900000000, 0.0107036200000000 ] - [ -0.0001037600000000, -0.0000599100000000, 0.0109396100000000 ] - [ 0.0000000000000000, 0.0000144800000000, 0.0107032500000000 ] - [ 0.0001037600000000, -0.0000599100000000, 0.0109396100000000 ] - [ 0.0000000000000000, 0.0000835900000000, 0.0107036200000000 ] - [ -0.0000719200000000, -0.0007405200000000, 0.0097190600000000 ] - [ 0.0000125400000000, -0.0000072400000000, 0.0107032500000000 ] - [ -0.0000125400000000, -0.0000072400000000, 0.0107032500000000 ] - [ 0.0000719200000000, -0.0007405200000000, 0.0097190600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0107785500000000 ] - [ 0.0002728200000000, -0.0000992400000000, 0.0110541800000000 ] - [ 0.0000000000000000, 0.0000135700000000, 0.0108819300000000 ] - [ -0.0002728200000000, -0.0000992400000000, 0.0110541800000000 ] - [ -0.0000504600000000, 0.0002858900000000, 0.0110541800000000 ] - [ 0.0000504600000000, 0.0002858900000000, 0.0110541800000000 ] - [ 0.0000910800000000, 0.0000525800000000, 0.0110167500000000 ] - [ -0.0000910800000000, 0.0000525800000000, 0.0110167500000000 ] - [ -0.0000117500000000, -0.0000067800000000, 0.0108819300000000 ] - [ 0.0000000000000000, 0.0000121100000000, 0.0109085000000000 ] - [ 0.0000117500000000, -0.0000067800000000, 0.0108819300000000 ] - [ 0.0000000000000000, -0.0001051700000000, 0.0110167500000000 ] - [ 0.0002223600000000, -0.0001866500000000, 0.0110541800000000 ] - [ 0.0000104900000000, -0.0000060600000000, 0.0109085000000000 ] - [ -0.0000104900000000, -0.0000060600000000, 0.0109085000000000 ] - [ -0.0002223600000000, -0.0001866500000000, 0.0110541800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0107812000000000 ] - [ -0.0000319400000000, -0.0000521400000000, 0.0110549100000000 ] - [ 0.0000000000000000, -0.0000254700000000, 0.0108818900000000 ] - [ 0.0000319400000000, -0.0000521400000000, 0.0110549100000000 ] - [ 0.0000611200000000, -0.0000015900000000, 0.0110549100000000 ] - [ -0.0000611200000000, -0.0000015900000000, 0.0110549100000000 ] - [ -0.0000214600000000, -0.0000123900000000, 0.0109078400000000 ] - [ 0.0000214600000000, -0.0000123900000000, 0.0109078400000000 ] - [ 0.0000220600000000, 0.0000127400000000, 0.0108818900000000 ] - [ 0.0000000000000000, -0.0000116900000000, 0.0110167000000000 ] - [ -0.0000220600000000, 0.0000127400000000, 0.0108818900000000 ] - [ 0.0000000000000000, 0.0000247800000000, 0.0109078400000000 ] - [ 0.0000291800000000, 0.0000537300000000, 0.0110549100000000 ] - [ -0.0000101200000000, 0.0000058400000000, 0.0110167000000000 ] - [ 0.0000101200000000, 0.0000058400000000, 0.0110167000000000 ] - [ -0.0000291800000000, 0.0000537300000000, 0.0110549100000000 ] - [ -0.0003480600000000, 0.0002009500000000, -0.0099505300000000 ] - [ 0.0003480600000000, 0.0002009500000000, -0.0099505300000000 ] - [ 0.0000471500000000, 0.0000110500000000, -0.0108917200000000 ] - [ -0.0000471500000000, 0.0000110500000000, -0.0108917200000000 ] - [ -0.0000331400000000, 0.0000353100000000, -0.0108917200000000 ] - [ 0.0000000000000000, 0.0000402100000000, -0.0109853500000000 ] - [ 0.0000331400000000, 0.0000353100000000, -0.0108917200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0109132400000000 ] - [ 0.0000140000000000, -0.0000463500000000, -0.0108917200000000 ] - [ 0.0000254800000000, 0.0000147100000000, -0.0108916500000000 ] - [ -0.0000254800000000, 0.0000147100000000, -0.0108916500000000 ] - [ -0.0000140000000000, -0.0000463500000000, -0.0108917200000000 ] - [ 0.0000000000000000, -0.0004019100000000, -0.0099505300000000 ] - [ 0.0000348200000000, -0.0000201000000000, -0.0109853500000000 ] - [ 0.0000000000000000, -0.0000294200000000, -0.0108916500000000 ] - [ -0.0000348200000000, -0.0000201000000000, -0.0109853500000000 ] - [ -0.0000015800000000, 0.0000009100000000, -0.0108310900000000 ] - [ 0.0000015800000000, 0.0000009100000000, -0.0108310900000000 ] - [ -0.0000943700000000, -0.0000412300000000, -0.0108117000000000 ] - [ 0.0000943700000000, -0.0000412300000000, -0.0108117000000000 ] - [ 0.0000828900000000, -0.0000611100000000, -0.0108117000000000 ] - [ 0.0000000000000000, -0.0000066100000000, -0.0108227200000000 ] - [ -0.0000828900000000, -0.0000611100000000, -0.0108117000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0108741800000000 ] - [ -0.0000114800000000, 0.0001023400000000, -0.0108117000000000 ] - [ 0.0000447300000000, 0.0000258300000000, -0.0107991600000000 ] - [ -0.0000447300000000, 0.0000258300000000, -0.0107991600000000 ] - [ 0.0000114800000000, 0.0001023400000000, -0.0108117000000000 ] - [ 0.0000000000000000, -0.0000018300000000, -0.0108310900000000 ] - [ -0.0000057200000000, 0.0000033000000000, -0.0108227200000000 ] - [ 0.0000000000000000, -0.0000516500000000, -0.0107991600000000 ] - [ 0.0000057200000000, 0.0000033000000000, -0.0108227200000000 ] - [ 0.0047637600000000, -0.0027503600000000, -0.0072101600000000 ] - [ -0.0047637600000000, -0.0027503600000000, -0.0072101600000000 ] - [ -0.0000147400000000, 0.0001221300000000, -0.0112763300000000 ] - [ 0.0000147400000000, 0.0001221300000000, -0.0112763300000000 ] - [ -0.0000984000000000, -0.0000738300000000, -0.0112763300000000 ] - [ 0.0000000000000000, -0.0024912500000000, -0.0083154300000000 ] - [ 0.0000984000000000, -0.0000738300000000, -0.0112763300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0108632100000000 ] - [ -0.0001131400000000, -0.0000483000000000, -0.0112763300000000 ] - [ -0.0000909800000000, -0.0000525300000000, -0.0110006400000000 ] - [ 0.0000909800000000, -0.0000525300000000, -0.0110006400000000 ] - [ 0.0001131400000000, -0.0000483000000000, -0.0112763300000000 ] - [ 0.0000000000000000, 0.0055007200000000, -0.0072101600000000 ] - [ -0.0021574900000000, 0.0012456300000000, -0.0083154300000000 ] - [ 0.0000000000000000, 0.0001050500000000, -0.0110006400000000 ] - [ 0.0021574900000000, 0.0012456300000000, -0.0083154300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0192982100000000, -0.0111418300000000, -0.0218179200000000 ] - [ 0.0192982100000000, -0.0111418300000000, -0.0218179200000000 ] - [ 0.0000985100000000, -0.0002725100000000, -0.0005278300000000 ] - [ -0.0000985100000000, -0.0002725100000000, -0.0005278300000000 ] - [ 0.0007701400000000, -0.0004446400000000, -0.0024478200000000 ] - [ 0.0000000000000000, 0.0222836600000000, -0.0218179200000000 ] - [ -0.0007701400000000, -0.0004446400000000, -0.0024478200000000 ] - [ 0.0000000000000000, -0.0000494800000000, -0.0001030800000000 ] - [ 0.0000428500000000, 0.0000247400000000, -0.0001030800000000 ] - [ 0.0001867500000000, 0.0002215700000000, -0.0005278300000000 ] - [ -0.0001867500000000, 0.0002215700000000, -0.0005278300000000 ] - [ -0.0000428500000000, 0.0000247400000000, -0.0001030800000000 ] - [ 0.0000000000000000, 0.0008892800000000, -0.0024478200000000 ] - [ 0.0002852600000000, 0.0000509500000000, -0.0005278300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000017600000000 ] - [ -0.0002852600000000, 0.0000509500000000, -0.0005278300000000 ] - [ -0.0004397700000000, -0.0002539000000000, 0.0003939600000000 ] - [ 0.0004397700000000, -0.0002539000000000, 0.0003939600000000 ] - [ 0.0001538200000000, -0.0000631000000000, -0.0000555600000000 ] - [ -0.0001538200000000, -0.0000631000000000, -0.0000555600000000 ] - [ -0.0003606200000000, 0.0002082000000000, 0.0001704200000000 ] - [ 0.0000000000000000, 0.0005078000000000, 0.0003939600000000 ] - [ 0.0003606200000000, 0.0002082000000000, 0.0001704200000000 ] - [ 0.0000000000000000, 0.0000244500000000, 0.0000219200000000 ] - [ -0.0000211700000000, -0.0000122200000000, 0.0000219200000000 ] - [ -0.0000222600000000, 0.0001647600000000, -0.0000555600000000 ] - [ 0.0000222600000000, 0.0001647600000000, -0.0000555600000000 ] - [ 0.0000211700000000, -0.0000122200000000, 0.0000219200000000 ] - [ 0.0000000000000000, -0.0004164100000000, 0.0001704200000000 ] - [ 0.0001315600000000, -0.0001016600000000, -0.0000555600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000406800000000 ] - [ -0.0001315600000000, -0.0001016600000000, -0.0000555600000000 ] - [ -0.0000594000000000, -0.0000343000000000, 0.0001906700000000 ] - [ 0.0000594000000000, -0.0000343000000000, 0.0001906700000000 ] - [ -0.0001342400000000, -0.0000325800000000, 0.0001538500000000 ] - [ 0.0001342400000000, -0.0000325800000000, 0.0001538500000000 ] - [ 0.0001922300000000, -0.0001109800000000, 0.0002413300000000 ] - [ 0.0000000000000000, 0.0000685900000000, 0.0001906700000000 ] - [ -0.0001922300000000, -0.0001109800000000, 0.0002413300000000 ] - [ 0.0000000000000000, -0.0000297600000000, -0.0000070300000000 ] - [ 0.0000257800000000, 0.0000148800000000, -0.0000070300000000 ] - [ 0.0000953400000000, -0.0000999600000000, 0.0001538500000000 ] - [ -0.0000953400000000, -0.0000999600000000, 0.0001538500000000 ] - [ -0.0000257800000000, 0.0000148800000000, -0.0000070300000000 ] - [ 0.0000000000000000, 0.0002219600000000, 0.0002413300000000 ] - [ -0.0000389000000000, 0.0001325400000000, 0.0001538500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001323700000000 ] - [ 0.0000389000000000, 0.0001325400000000, 0.0001538500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0978359700000000 ] - [ -0.0006154300000000, -0.0004318100000000, 0.0120661400000000 ] - [ 0.0000000000000000, -0.0001202200000000, 0.0108520800000000 ] - [ 0.0006154300000000, -0.0004318100000000, 0.0120661400000000 ] - [ 0.0006816800000000, -0.0003170700000000, 0.0120661400000000 ] - [ -0.0006816800000000, -0.0003170700000000, 0.0120661400000000 ] - [ 0.0000709600000000, 0.0000409700000000, 0.0110875200000000 ] - [ -0.0000709600000000, 0.0000409700000000, 0.0110875200000000 ] - [ 0.0001041200000000, 0.0000601100000000, 0.0108520800000000 ] - [ 0.0000000000000000, -0.0000148400000000, 0.0110871500000000 ] - [ -0.0001041200000000, 0.0000601100000000, 0.0108520800000000 ] - [ 0.0000000000000000, -0.0000819400000000, 0.0110875200000000 ] - [ 0.0000662500000000, 0.0007488900000000, 0.0120661400000000 ] - [ -0.0000128600000000, 0.0000074200000000, 0.0110871500000000 ] - [ 0.0000128600000000, 0.0000074200000000, 0.0110871500000000 ] - [ -0.0000662500000000, 0.0007488900000000, 0.0120661400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0110114800000000 ] - [ -0.0002710500000000, 0.0000987000000000, 0.0107373400000000 ] - [ 0.0000000000000000, -0.0000133100000000, 0.0109090600000000 ] - [ 0.0002710500000000, 0.0000987000000000, 0.0107373400000000 ] - [ 0.0000500500000000, -0.0002840800000000, 0.0107373400000000 ] - [ -0.0000500500000000, -0.0002840800000000, 0.0107373400000000 ] - [ -0.0000911800000000, -0.0000526400000000, 0.0107753000000000 ] - [ 0.0000911800000000, -0.0000526400000000, 0.0107753000000000 ] - [ 0.0000115300000000, 0.0000066600000000, 0.0109090600000000 ] - [ 0.0000000000000000, -0.0000119500000000, 0.0108835900000000 ] - [ -0.0000115300000000, 0.0000066600000000, 0.0109090600000000 ] - [ 0.0000000000000000, 0.0001052900000000, 0.0107753000000000 ] - [ -0.0002210000000000, 0.0001853800000000, 0.0107373400000000 ] - [ -0.0000103500000000, 0.0000059700000000, 0.0108835900000000 ] - [ 0.0000103500000000, 0.0000059700000000, 0.0108835900000000 ] - [ 0.0002210000000000, 0.0001853800000000, 0.0107373400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0110143100000000 ] - [ 0.0000305500000000, 0.0000525200000000, 0.0107379800000000 ] - [ 0.0000000000000000, 0.0000252000000000, 0.0109092300000000 ] - [ -0.0000305500000000, 0.0000525200000000, 0.0107379800000000 ] - [ -0.0000607600000000, 0.0000002000000000, 0.0107379800000000 ] - [ 0.0000607600000000, 0.0000002000000000, 0.0107379800000000 ] - [ 0.0000212400000000, 0.0000122600000000, 0.0108830100000000 ] - [ -0.0000212400000000, 0.0000122600000000, 0.0108830100000000 ] - [ -0.0000218300000000, -0.0000126000000000, 0.0109092300000000 ] - [ 0.0000000000000000, 0.0000111900000000, 0.0107750200000000 ] - [ 0.0000218300000000, -0.0000126000000000, 0.0109092300000000 ] - [ 0.0000000000000000, -0.0000245200000000, 0.0108830100000000 ] - [ -0.0000302100000000, -0.0000527200000000, 0.0107379800000000 ] - [ 0.0000096900000000, -0.0000056000000000, 0.0107750200000000 ] - [ -0.0000096900000000, -0.0000056000000000, 0.0107750200000000 ] - [ 0.0000302100000000, -0.0000527200000000, 0.0107379800000000 ] - [ 0.0003422300000000, -0.0001975800000000, -0.0118210400000000 ] - [ -0.0003422300000000, -0.0001975800000000, -0.0118210400000000 ] - [ -0.0000473500000000, -0.0000113900000000, -0.0109001200000000 ] - [ 0.0000473500000000, -0.0000113900000000, -0.0109001200000000 ] - [ 0.0000335400000000, -0.0000353100000000, -0.0109001200000000 ] - [ 0.0000000000000000, -0.0000405300000000, -0.0108068500000000 ] - [ -0.0000335400000000, -0.0000353100000000, -0.0109001200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0108781100000000 ] - [ -0.0000138100000000, 0.0000467000000000, -0.0109001200000000 ] - [ -0.0000255200000000, -0.0000147300000000, -0.0108997200000000 ] - [ 0.0000255200000000, -0.0000147300000000, -0.0108997200000000 ] - [ 0.0000138100000000, 0.0000467000000000, -0.0109001200000000 ] - [ 0.0000000000000000, 0.0003951700000000, -0.0118210400000000 ] - [ -0.0000351000000000, 0.0000202600000000, -0.0108068500000000 ] - [ 0.0000000000000000, 0.0000294700000000, -0.0108997200000000 ] - [ 0.0000351000000000, 0.0000202600000000, -0.0108068500000000 ] - [ 0.0000025100000000, -0.0000014500000000, -0.0109598900000000 ] - [ -0.0000025100000000, -0.0000014500000000, -0.0109598900000000 ] - [ 0.0000935400000000, 0.0000408200000000, -0.0109796600000000 ] - [ -0.0000935400000000, 0.0000408200000000, -0.0109796600000000 ] - [ -0.0000821200000000, 0.0000606000000000, -0.0109796600000000 ] - [ 0.0000000000000000, 0.0000057300000000, -0.0109675000000000 ] - [ 0.0000821200000000, 0.0000606000000000, -0.0109796600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0109172100000000 ] - [ 0.0000114200000000, -0.0001014100000000, -0.0109796600000000 ] - [ -0.0000445100000000, -0.0000257000000000, -0.0109917500000000 ] - [ 0.0000445100000000, -0.0000257000000000, -0.0109917500000000 ] - [ -0.0000114200000000, -0.0001014100000000, -0.0109796600000000 ] - [ 0.0000000000000000, 0.0000029000000000, -0.0109598900000000 ] - [ 0.0000049600000000, -0.0000028600000000, -0.0109675000000000 ] - [ 0.0000000000000000, 0.0000514000000000, -0.0109917500000000 ] - [ -0.0000049600000000, -0.0000028600000000, -0.0109675000000000 ] - [ -0.0048079000000000, 0.0027758400000000, -0.0146130900000000 ] - [ 0.0048079000000000, 0.0027758400000000, -0.0146130900000000 ] - [ 0.0000161300000000, -0.0001232500000000, -0.0105173400000000 ] - [ -0.0000161300000000, -0.0001232500000000, -0.0105173400000000 ] - [ 0.0000986700000000, 0.0000755900000000, -0.0105173400000000 ] - [ 0.0000000000000000, 0.0024667600000000, -0.0134841700000000 ] - [ -0.0000986700000000, 0.0000755900000000, -0.0105173400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0109285400000000 ] - [ 0.0001148000000000, 0.0000476600000000, -0.0105173400000000 ] - [ 0.0000910700000000, 0.0000525800000000, -0.0107942600000000 ] - [ -0.0000910700000000, 0.0000525800000000, -0.0107942600000000 ] - [ -0.0001148000000000, 0.0000476600000000, -0.0105173400000000 ] - [ 0.0000000000000000, -0.0055516800000000, -0.0146130900000000 ] - [ 0.0021362800000000, -0.0012333800000000, -0.0134841700000000 ] - [ 0.0000000000000000, -0.0001051500000000, -0.0107942600000000 ] - [ -0.0021362800000000, -0.0012333800000000, -0.0134841700000000 ]