# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f773c07-3e7c-491b-8177-7f8382bd5422/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 CsBa2Nb3O10 / P4/mmm (123) / materials id 505814](https://mdr.nims.go.jp/datasets/8e53d433-1617-4a98-b9fc-7e04412e4957) ## 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: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.996781050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.996781050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.691819560000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.143535200000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.856464800000000 ] mass: 137.327000 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.288700130000000 ] mass: 92.906380 - symbol: Nb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711299870000000 ] mass: 92.906380 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.126375320000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.873624680000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.264107560000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.264107560000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.735892440000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.735892440000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402209780000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.597790220000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.250201346406003, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.250201346406003, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.063727472532828 ] # c*unit_cell: lattice: - [ 3.996781050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.996781050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.691819560000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.143535200000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.856464800000000 ] mass: 137.327000 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.288700130000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711299870000000 ] mass: 92.906380 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.126375320000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.873624680000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.264107560000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.264107560000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.735892440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.735892440000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402209780000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.597790220000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 11.990343150000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.990343150000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.691819560000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.143535200000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.143535200000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.143535200000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.143535200000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.143535200000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.143535200000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.143535200000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.143535200000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.143535200000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.856464800000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.856464800000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.856464800000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.856464800000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.856464800000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.856464800000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.856464800000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.856464800000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.856464800000000 ] mass: 137.327000 reduced_to: 19 - symbol: Nb # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 28 - symbol: Nb # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 28 - symbol: Nb # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 28 - symbol: Nb # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 28 - symbol: Nb # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 28 - symbol: Nb # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 28 - symbol: Nb # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 28 - symbol: Nb # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 28 - symbol: Nb # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 28 - symbol: Nb # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.288700130000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.288700130000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.288700130000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.288700130000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.288700130000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.288700130000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.288700130000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.288700130000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.288700130000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711299870000000 ] mass: 92.906380 reduced_to: 46 - symbol: Nb # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.711299870000000 ] mass: 92.906380 reduced_to: 46 - symbol: Nb # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.711299870000000 ] mass: 92.906380 reduced_to: 46 - symbol: Nb # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.711299870000000 ] mass: 92.906380 reduced_to: 46 - symbol: Nb # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.711299870000000 ] mass: 92.906380 reduced_to: 46 - symbol: Nb # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.711299870000000 ] mass: 92.906380 reduced_to: 46 - symbol: Nb # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.711299870000000 ] mass: 92.906380 reduced_to: 46 - symbol: Nb # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.711299870000000 ] mass: 92.906380 reduced_to: 46 - symbol: Nb # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.711299870000000 ] mass: 92.906380 reduced_to: 46 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.126375320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.126375320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.126375320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.126375320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.126375320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.126375320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.126375320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.126375320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.126375320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.873624680000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.873624680000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.873624680000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.873624680000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.873624680000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.873624680000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.873624680000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.873624680000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.873624680000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.264107560000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.264107560000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.264107560000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.264107560000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.264107560000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.264107560000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.264107560000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.264107560000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.264107560000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.264107560000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.264107560000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.264107560000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.264107560000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.264107560000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.264107560000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.264107560000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.264107560000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.264107560000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.735892440000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.735892440000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.735892440000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.735892440000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.735892440000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.735892440000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.735892440000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.735892440000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.735892440000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.735892440000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.735892440000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.735892440000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.735892440000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.735892440000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.735892440000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.735892440000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.735892440000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.735892440000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402209780000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.402209780000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.402209780000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.402209780000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.402209780000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.402209780000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.402209780000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.402209780000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.402209780000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 136 coordinates: [ 0.000000000000000, 0.000000000000000, 0.597790220000000 ] mass: 15.999400 reduced_to: 136 - symbol: O # 137 coordinates: [ 0.333333333333333, 0.000000000000000, 0.597790220000000 ] mass: 15.999400 reduced_to: 136 - symbol: O # 138 coordinates: [ 0.666666666666667, 0.000000000000000, 0.597790220000000 ] mass: 15.999400 reduced_to: 136 - symbol: O # 139 coordinates: [ 0.000000000000000, 0.333333333333333, 0.597790220000000 ] mass: 15.999400 reduced_to: 136 - symbol: O # 140 coordinates: [ 0.333333333333333, 0.333333333333333, 0.597790220000000 ] mass: 15.999400 reduced_to: 136 - symbol: O # 141 coordinates: [ 0.666666666666667, 0.333333333333333, 0.597790220000000 ] mass: 15.999400 reduced_to: 136 - symbol: O # 142 coordinates: [ 0.000000000000000, 0.666666666666667, 0.597790220000000 ] mass: 15.999400 reduced_to: 136 - symbol: O # 143 coordinates: [ 0.333333333333333, 0.666666666666667, 0.597790220000000 ] mass: 15.999400 reduced_to: 136 - symbol: O # 144 coordinates: [ 0.666666666666667, 0.666666666666667, 0.597790220000000 ] mass: 15.999400 reduced_to: 136born_effective_charge:- # 1 (Cs) - [ 1.380546470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.380546470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.038681790000000 ]- # 2 (Ba) - [ 2.737279180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.737279180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.328694750000000 ]- # 3 (Ba) - [ 2.737279180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.737279180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.328694750000000 ]- # 4 (Nb) - [ 9.032914880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.032914880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.369642260000000 ]- # 5 (Nb) - [ 7.735602190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.735602190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.096578970000000 ]- # 6 (Nb) - [ 7.735602190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.735602190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.096578970000000 ]- # 7 (O) - [ -1.997029320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.842781060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.154312180000000 ]- # 8 (O) - [ -6.842781060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.997029320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.154312180000000 ]- # 9 (O) - [ -2.176468210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.176468210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.635879370000000 ]- # 10 (O) - [ -2.176468210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.176468210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.635879370000001 ]- # 11 (O) - [ -1.939661950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.075013510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.350588680000000 ]- # 12 (O) - [ -6.075013510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.939661950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.350588680000000 ]- # 13 (O) - [ -1.939661950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.075013510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.350588680000000 ]- # 14 (O) - [ -6.075013510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.939661950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.350588680000000 ]- # 15 (O) - [ -1.068563170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.068563170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.638066830000001 ]- # 16 (O) - [ -1.068563170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.068563170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.638066830000001 ]dielectric_constant: - [ 5.420835020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.420835020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.390722600000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0160750400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0049724400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0048924800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012623100000000, -0.0000091500000000, 0.0000000000000000 ] - [ 0.0003906000000000, 0.0003880200000000, 0.0000000000000000 ] - [ 0.0003903300000000, -0.0003857600000000, 0.0000000000000000 ] - [ -0.0012623100000000, 0.0000091500000000, 0.0000000000000000 ] - [ 0.0003906000000000, -0.0003880200000000, 0.0000000000000000 ] - [ 0.0003903300000000, 0.0003857600000000, 0.0000000000000000 ] - [ -0.0007629100000000, 0.0000000000000000, 0.0004501700000000 ] - [ 0.0003885600000000, 0.0000000000000000, 0.0000719600000000 ] - [ 0.0003887000000000, 0.0000000000000000, 0.0008157000000000 ] - [ -0.0004186700000000, -0.0000016900000000, 0.0004482600000000 ] - [ 0.0002162700000000, 0.0001076500000000, 0.0002671200000000 ] - [ 0.0002159000000000, -0.0001046100000000, 0.0006240200000000 ] - [ -0.0004186700000000, 0.0000016900000000, 0.0004482600000000 ] - [ 0.0002162700000000, -0.0001076500000000, 0.0002671200000000 ] - [ 0.0002159000000000, 0.0001046100000000, 0.0006240200000000 ] - [ -0.0007629100000000, 0.0000000000000000, -0.0004501700000000 ] - [ 0.0003885600000000, 0.0000000000000000, -0.0000719600000000 ] - [ 0.0003887000000000, 0.0000000000000000, -0.0008157000000000 ] - [ -0.0004186700000000, -0.0000016900000000, -0.0004482600000000 ] - [ 0.0002162700000000, 0.0001076500000000, -0.0002671200000000 ] - [ 0.0002159000000000, -0.0001046100000000, -0.0006240200000000 ] - [ -0.0004186700000000, 0.0000016900000000, -0.0004482600000000 ] - [ 0.0002162700000000, -0.0001076500000000, -0.0002671200000000 ] - [ 0.0002159000000000, 0.0001046100000000, -0.0006240200000000 ] - [ -0.0002403600000000, 0.0000918200000000, 0.0000000000000000 ] - [ -0.0002461600000000, -0.0000928500000000, 0.0000000000000000 ] - [ 0.0005130900000000, 0.0000013600000000, 0.0000000000000000 ] - [ -0.0002403600000000, -0.0000918200000000, 0.0000000000000000 ] - [ -0.0002461600000000, 0.0000928500000000, 0.0000000000000000 ] - [ 0.0005130900000000, -0.0000013600000000, 0.0000000000000000 ] - [ -0.0001760100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001652300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003526800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006108900000000, 0.0019090600000000, 0.0103559200000000 ] - [ -0.0006397000000000, -0.0019115200000000, -0.0001884100000000 ] - [ 0.0021011800000000, -0.0000037500000000, 0.0050852500000000 ] - [ -0.0006108900000000, -0.0019090600000000, 0.0103559200000000 ] - [ -0.0006397000000000, 0.0019115200000000, -0.0001884100000000 ] - [ 0.0021011800000000, 0.0000037500000000, 0.0050852500000000 ] - [ -0.0003607600000000, 0.0000000000000000, 0.0052672900000000 ] - [ -0.0003613000000000, 0.0000000000000000, 0.0049155700000000 ] - [ 0.0007370300000000, 0.0000000000000000, 0.0050858200000000 ] - [ -0.0006108900000000, 0.0019090600000000, -0.0103559200000000 ] - [ -0.0006397000000000, -0.0019115200000000, 0.0001884100000000 ] - [ 0.0021011800000000, -0.0000037500000000, -0.0050852500000000 ] - [ -0.0006108900000000, -0.0019090600000000, -0.0103559200000000 ] - [ -0.0006397000000000, 0.0019115200000000, 0.0001884100000000 ] - [ 0.0021011800000000, 0.0000037500000000, -0.0050852500000000 ] - [ -0.0003607600000000, 0.0000000000000000, -0.0052672900000000 ] - [ -0.0003613000000000, 0.0000000000000000, -0.0049155700000000 ] - [ 0.0007370300000000, 0.0000000000000000, -0.0050858200000000 ] - [ 0.0000919200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000913100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001756900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000617100000000, 0.0001096800000000, 0.0000000000000000 ] - [ 0.0000635000000000, -0.0001099700000000, 0.0000000000000000 ] - [ -0.0001132900000000, 0.0000004200000000, 0.0000000000000000 ] - [ 0.0000617100000000, -0.0001096800000000, 0.0000000000000000 ] - [ 0.0000635000000000, 0.0001099700000000, 0.0000000000000000 ] - [ -0.0001132900000000, -0.0000004200000000, 0.0000000000000000 ] - [ 0.0005253100000000, -0.0000003500000000, 0.0000000000000000 ] - [ -0.0002566500000000, 0.0000238600000000, 0.0000000000000000 ] - [ -0.0002575200000000, -0.0000236500000000, 0.0000000000000000 ] - [ 0.0005253100000000, 0.0000003500000000, 0.0000000000000000 ] - [ -0.0002566500000000, -0.0000238600000000, 0.0000000000000000 ] - [ -0.0002575200000000, 0.0000236500000000, 0.0000000000000000 ] - [ 0.0003235600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001546000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001573600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001401600000000, -0.0001072300000000, -0.0016569600000000 ] - [ 0.0001391500000000, 0.0001073400000000, -0.0005266400000000 ] - [ -0.0002723700000000, 0.0000002800000000, -0.0010927500000000 ] - [ 0.0001401600000000, 0.0001072300000000, -0.0016569600000000 ] - [ 0.0001391500000000, -0.0001073400000000, -0.0005266400000000 ] - [ -0.0002723700000000, -0.0000002800000000, -0.0010927500000000 ] - [ 0.0000812500000000, 0.0000000000000000, -0.0012375100000000 ] - [ 0.0000843100000000, 0.0000000000000000, -0.0009475700000000 ] - [ -0.0001537300000000, 0.0000000000000000, -0.0010942200000000 ] - [ 0.0001401600000000, -0.0001072300000000, 0.0016569600000000 ] - [ 0.0001391500000000, 0.0001073400000000, 0.0005266400000000 ] - [ -0.0002723700000000, 0.0000002800000000, 0.0010927500000000 ] - [ 0.0001401600000000, 0.0001072300000000, 0.0016569600000000 ] - [ 0.0001391500000000, -0.0001073400000000, 0.0005266400000000 ] - [ -0.0002723700000000, -0.0000002800000000, 0.0010927500000000 ] - [ 0.0000812500000000, 0.0000000000000000, 0.0012375100000000 ] - [ 0.0000843100000000, 0.0000000000000000, 0.0009475700000000 ] - [ -0.0001537300000000, 0.0000000000000000, 0.0010942200000000 ] - [ -0.0000632100000000, 0.0000000000000000, -0.0028622700000000 ] - [ -0.0000631200000000, 0.0000000000000000, -0.0007430800000000 ] - [ -0.0004609000000000, 0.0000000000000000, -0.0018033400000000 ] - [ 0.0001415500000000, 0.0011204800000000, -0.0021926100000000 ] - [ 0.0001409200000000, -0.0011172800000000, -0.0014155600000000 ] - [ -0.0002816800000000, -0.0000013400000000, -0.0018022700000000 ] - [ 0.0001415500000000, -0.0011204800000000, -0.0021926100000000 ] - [ 0.0001409200000000, 0.0011172800000000, -0.0014155600000000 ] - [ -0.0002816800000000, 0.0000013400000000, -0.0018022700000000 ] - [ 0.0032150800000000, -0.0000018600000000, -0.0018022100000000 ] - [ -0.0014998800000000, 0.0001389200000000, -0.0015832800000000 ] - [ -0.0015077400000000, -0.0001381000000000, -0.0020223000000000 ] - [ 0.0032150800000000, 0.0000018600000000, -0.0018022100000000 ] - [ -0.0014998800000000, -0.0001389200000000, -0.0015832800000000 ] - [ -0.0015077400000000, 0.0001381000000000, -0.0020223000000000 ] - [ 0.0009148600000000, 0.0000000000000000, -0.0018028900000000 ] - [ -0.0004517800000000, 0.0000000000000000, -0.0017980800000000 ] - [ -0.0004512900000000, 0.0000000000000000, -0.0018070700000000 ] - [ -0.0000632100000000, 0.0000000000000000, 0.0028622700000000 ] - [ -0.0000631200000000, 0.0000000000000000, 0.0007430800000000 ] - [ -0.0004609000000000, 0.0000000000000000, 0.0018033400000000 ] - [ 0.0001415500000000, 0.0011204800000000, 0.0021926100000000 ] - [ 0.0001409200000000, -0.0011172800000000, 0.0014155600000000 ] - [ -0.0002816800000000, -0.0000013400000000, 0.0018022700000000 ] - [ 0.0001415500000000, -0.0011204800000000, 0.0021926100000000 ] - [ 0.0001409200000000, 0.0011172800000000, 0.0014155600000000 ] - [ -0.0002816800000000, 0.0000013400000000, 0.0018022700000000 ] - [ 0.0032150800000000, -0.0000018600000000, 0.0018022100000000 ] - [ -0.0014998800000000, 0.0001389200000000, 0.0015832800000000 ] - [ -0.0015077400000000, -0.0001381000000000, 0.0020223000000000 ] - [ 0.0032150800000000, 0.0000018600000000, 0.0018022100000000 ] - [ -0.0014998800000000, -0.0001389200000000, 0.0015832800000000 ] - [ -0.0015077400000000, 0.0001381000000000, 0.0020223000000000 ] - [ 0.0009148600000000, 0.0000000000000000, 0.0018028900000000 ] - [ -0.0004517800000000, 0.0000000000000000, 0.0017980800000000 ] - [ -0.0004512900000000, 0.0000000000000000, 0.0018070700000000 ] - [ 0.0007877700000000, -0.0003204700000000, -0.0026254600000000 ] - [ 0.0008316000000000, 0.0002793000000000, 0.0029898300000000 ] - [ -0.0006834200000000, 0.0000014100000000, 0.0001947100000000 ] - [ 0.0007877700000000, 0.0003204700000000, -0.0026254600000000 ] - [ 0.0008316000000000, -0.0002793000000000, 0.0029898300000000 ] - [ -0.0006834200000000, -0.0000014100000000, 0.0001947100000000 ] - [ 0.0001312800000000, 0.0000000000000000, 0.0001969000000000 ] - [ 0.0001346600000000, 0.0000000000000000, 0.0001739700000000 ] - [ -0.0002406200000000, 0.0000000000000000, 0.0001951100000000 ] - [ 0.0007877700000000, -0.0003204700000000, 0.0026254600000000 ] - [ 0.0008316000000000, 0.0002793000000000, -0.0029898300000000 ] - [ -0.0006834200000000, 0.0000014100000000, -0.0001947100000000 ] - [ 0.0007877700000000, 0.0003204700000000, 0.0026254600000000 ] - [ 0.0008316000000000, -0.0002793000000000, -0.0029898300000000 ] - [ -0.0006834200000000, -0.0000014100000000, -0.0001947100000000 ] - [ 0.0001312800000000, 0.0000000000000000, -0.0001969000000000 ] - [ 0.0001346600000000, 0.0000000000000000, -0.0001739700000000 ] - [ -0.0002406200000000, 0.0000000000000000, -0.0001951100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0097882600000000 ] - [ -0.0000076400000000, 0.0000000000000000, -0.0014328900000000 ] - [ 0.0000076400000000, 0.0000000000000000, -0.0014328900000000 ] - [ 0.0000000000000000, -0.0000076400000000, -0.0014328900000000 ] - [ -0.0000002000000000, -0.0000002000000000, -0.0005750700000000 ] - [ 0.0000002000000000, -0.0000002000000000, -0.0005750700000000 ] - [ 0.0000000000000000, 0.0000076400000000, -0.0014328900000000 ] - [ -0.0000002000000000, 0.0000002000000000, -0.0005750700000000 ] - [ 0.0000002000000000, 0.0000002000000000, -0.0005750700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023173100000000 ] - [ -0.0003428900000000, 0.0000000000000000, 0.0014072400000000 ] - [ 0.0003428900000000, 0.0000000000000000, 0.0014072400000000 ] - [ 0.0000000000000000, -0.0003428900000000, 0.0014072400000000 ] - [ -0.0001400500000000, -0.0001400500000000, 0.0011009100000000 ] - [ 0.0001400500000000, -0.0001400500000000, 0.0011009100000000 ] - [ 0.0000000000000000, 0.0003428900000000, 0.0014072400000000 ] - [ -0.0001400500000000, 0.0001400500000000, 0.0011009100000000 ] - [ 0.0001400500000000, 0.0001400500000000, 0.0011009100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014323700000000 ] - [ 0.0003448900000000, 0.0000000000000000, 0.0005154700000000 ] - [ -0.0003448900000000, 0.0000000000000000, 0.0005154700000000 ] - [ 0.0000000000000000, 0.0003448900000000, 0.0005154700000000 ] - [ 0.0001402400000000, 0.0001402400000000, 0.0002098900000000 ] - [ -0.0001402400000000, 0.0001402400000000, 0.0002098900000000 ] - [ 0.0000000000000000, -0.0003448900000000, 0.0005154700000000 ] - [ 0.0001402400000000, -0.0001402400000000, 0.0002098900000000 ] - [ -0.0001402400000000, -0.0001402400000000, 0.0002098900000000 ] - [ -0.0000004100000000, -0.0000004100000000, 0.0025976200000000 ] - [ 0.0000004100000000, -0.0000004100000000, 0.0025976200000000 ] - [ 0.0000000000000000, -0.0000016200000000, 0.0016422700000000 ] - [ -0.0000004100000000, 0.0000004100000000, 0.0025976200000000 ] - [ 0.0000004100000000, 0.0000004100000000, 0.0025976200000000 ] - [ 0.0000000000000000, 0.0000016200000000, 0.0016422700000000 ] - [ -0.0000016200000000, 0.0000000000000000, 0.0016422700000000 ] - [ 0.0000016200000000, 0.0000000000000000, 0.0016422700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012361700000000 ] - [ 0.0030266100000000, 0.0030266100000000, 0.0092605600000000 ] - [ -0.0030266100000000, 0.0030266100000000, 0.0092605600000000 ] - [ 0.0000000000000000, 0.0002921400000000, 0.0048640700000000 ] - [ 0.0030266100000000, -0.0030266100000000, 0.0092605600000000 ] - [ -0.0030266100000000, -0.0030266100000000, 0.0092605600000000 ] - [ 0.0000000000000000, -0.0002921400000000, 0.0048640700000000 ] - [ 0.0002921400000000, 0.0000000000000000, 0.0048640700000000 ] - [ -0.0002921400000000, 0.0000000000000000, 0.0048640700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048559700000000 ] - [ -0.0030558400000000, -0.0030558400000000, -0.0009145600000000 ] - [ 0.0030558400000000, -0.0030558400000000, -0.0009145600000000 ] - [ 0.0000000000000000, -0.0002895500000000, -0.0053211700000000 ] - [ -0.0030558400000000, 0.0030558400000000, -0.0009145600000000 ] - [ 0.0030558400000000, 0.0030558400000000, -0.0009145600000000 ] - [ 0.0000000000000000, 0.0002895500000000, -0.0053211700000000 ] - [ -0.0002895500000000, 0.0000000000000000, -0.0053211700000000 ] - [ 0.0002895500000000, 0.0000000000000000, -0.0053211700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053171200000000 ] - [ 0.0000000300000000, 0.0000000000000000, -0.0005663000000000 ] - [ -0.0000000300000000, 0.0000000000000000, -0.0005663000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004357300000000 ] - [ -0.0000002600000000, -0.0000002300000000, -0.0004383000000000 ] - [ 0.0000002600000000, -0.0000002300000000, -0.0004383000000000 ] - [ 0.0000000000000000, 0.0000003300000000, -0.0003226100000000 ] - [ -0.0000002600000000, 0.0000002300000000, -0.0004383000000000 ] - [ 0.0000002600000000, 0.0000002300000000, -0.0004383000000000 ] - [ 0.0000000000000000, -0.0000003300000000, -0.0003226100000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0005663000000000 ] - [ -0.0000002300000000, -0.0000002600000000, -0.0004383000000000 ] - [ 0.0000002300000000, -0.0000002600000000, -0.0004383000000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0005663000000000 ] - [ -0.0000002300000000, 0.0000002600000000, -0.0004383000000000 ] - [ 0.0000002300000000, 0.0000002600000000, -0.0004383000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004357300000000 ] - [ 0.0000003300000000, 0.0000000000000000, -0.0003226100000000 ] - [ -0.0000003300000000, 0.0000000000000000, -0.0003226100000000 ] - [ -0.0001622800000000, -0.0001622800000000, -0.0028180100000000 ] - [ 0.0001622800000000, -0.0001622800000000, -0.0028180100000000 ] - [ 0.0000000000000000, -0.0000651600000000, -0.0020372000000000 ] - [ -0.0001622800000000, 0.0001622800000000, -0.0028180100000000 ] - [ 0.0001622800000000, 0.0001622800000000, -0.0028180100000000 ] - [ 0.0000000000000000, 0.0000651600000000, -0.0020372000000000 ] - [ -0.0000651600000000, 0.0000000000000000, -0.0020372000000000 ] - [ 0.0000651600000000, 0.0000000000000000, -0.0020372000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017740700000000 ] - [ 0.0001632100000000, 0.0001632100000000, -0.0006424100000000 ] - [ -0.0001632100000000, 0.0001632100000000, -0.0006424100000000 ] - [ 0.0000000000000000, 0.0000654800000000, 0.0001409800000000 ] - [ 0.0001632100000000, -0.0001632100000000, -0.0006424100000000 ] - [ -0.0001632100000000, -0.0001632100000000, -0.0006424100000000 ] - [ 0.0000000000000000, -0.0000654800000000, 0.0001409800000000 ] - [ 0.0000654800000000, 0.0000000000000000, 0.0001409800000000 ] - [ -0.0000654800000000, 0.0000000000000000, 0.0001409800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004103300000000 ] - [ -0.0011200200000000, 0.0000000000000000, -0.0032574200000000 ] - [ 0.0011200200000000, 0.0000000000000000, -0.0032574200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019288300000000 ] - [ -0.0002121100000000, 0.0014118100000000, -0.0022776500000000 ] - [ 0.0002121100000000, 0.0014118100000000, -0.0022776500000000 ] - [ 0.0000000000000000, 0.0003716200000000, -0.0019458300000000 ] - [ -0.0002121100000000, -0.0014118100000000, -0.0022776500000000 ] - [ 0.0002121100000000, -0.0014118100000000, -0.0022776500000000 ] - [ 0.0000000000000000, -0.0003716200000000, -0.0019458300000000 ] - [ 0.0000000000000000, -0.0011200200000000, -0.0032574200000000 ] - [ 0.0014118100000000, -0.0002121100000000, -0.0022776500000000 ] - [ -0.0014118100000000, -0.0002121100000000, -0.0022776500000000 ] - [ 0.0000000000000000, 0.0011200200000000, -0.0032574200000000 ] - [ 0.0014118100000000, 0.0002121100000000, -0.0022776500000000 ] - [ -0.0014118100000000, 0.0002121100000000, -0.0022776500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019288300000000 ] - [ 0.0003716200000000, 0.0000000000000000, -0.0019458300000000 ] - [ -0.0003716200000000, 0.0000000000000000, -0.0019458300000000 ] - [ 0.0011328200000000, 0.0000000000000000, 0.0003316100000000 ] - [ -0.0011328200000000, 0.0000000000000000, 0.0003316100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016687500000000 ] - [ 0.0002141800000000, -0.0014155300000000, 0.0013232300000000 ] - [ -0.0002141800000000, -0.0014155300000000, 0.0013232300000000 ] - [ 0.0000000000000000, -0.0003709000000000, 0.0016535200000000 ] - [ 0.0002141800000000, 0.0014155300000000, 0.0013232300000000 ] - [ -0.0002141800000000, 0.0014155300000000, 0.0013232300000000 ] - [ 0.0000000000000000, 0.0003709000000000, 0.0016535200000000 ] - [ 0.0000000000000000, 0.0011328200000000, 0.0003316100000000 ] - [ -0.0014155300000000, 0.0002141800000000, 0.0013232300000000 ] - [ 0.0014155300000000, 0.0002141800000000, 0.0013232300000000 ] - [ 0.0000000000000000, -0.0011328200000000, 0.0003316100000000 ] - [ -0.0014155300000000, -0.0002141800000000, 0.0013232300000000 ] - [ 0.0014155300000000, -0.0002141800000000, 0.0013232300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016687500000000 ] - [ -0.0003709000000000, 0.0000000000000000, 0.0016535200000000 ] - [ 0.0003709000000000, 0.0000000000000000, 0.0016535200000000 ] - [ -0.0001634000000000, -0.0001634000000000, -0.0001590600000000 ] - [ 0.0001634000000000, -0.0001634000000000, -0.0001590600000000 ] - [ 0.0000000000000000, -0.0000034000000000, 0.0008364800000000 ] - [ -0.0001634000000000, 0.0001634000000000, -0.0001590600000000 ] - [ 0.0001634000000000, 0.0001634000000000, -0.0001590600000000 ] - [ 0.0000000000000000, 0.0000034000000000, 0.0008364800000000 ] - [ -0.0000034000000000, 0.0000000000000000, 0.0008364800000000 ] - [ 0.0000034000000000, 0.0000000000000000, 0.0008364800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006737700000000 ] - [ 0.0001384500000000, 0.0001384500000000, -0.0004925900000000 ] - [ -0.0001384500000000, 0.0001384500000000, -0.0004925900000000 ] - [ 0.0000000000000000, 0.0000023500000000, 0.0004718100000000 ] - [ 0.0001384500000000, -0.0001384500000000, -0.0004925900000000 ] - [ -0.0001384500000000, -0.0001384500000000, -0.0004925900000000 ] - [ 0.0000000000000000, -0.0000023500000000, 0.0004718100000000 ] - [ 0.0000023500000000, 0.0000000000000000, 0.0004718100000000 ] - [ -0.0000023500000000, 0.0000000000000000, 0.0004718100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002976700000000 ]- atom: 10 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007656200000000, 0.0000000000000000, -0.0000008100000000 ] - [ 0.0003837500000000, 0.0000000000000000, 0.0003440600000000 ] - [ 0.0003847900000000, 0.0000000000000000, -0.0003439100000000 ] - [ -0.0004219300000000, -0.0000004600000000, -0.0000006400000000 ] - [ 0.0002116100000000, 0.0001060000000000, 0.0001405200000000 ] - [ 0.0002112600000000, -0.0001049700000000, -0.0001403100000000 ] - [ -0.0004219300000000, 0.0000004600000000, -0.0000006400000000 ] - [ 0.0002116100000000, -0.0001060000000000, 0.0001405200000000 ] - [ 0.0002112600000000, 0.0001049700000000, -0.0001403100000000 ] - [ -0.0761926000000000, 0.0000000000000000, 0.0002290300000000 ] - [ 0.0119782600000000, 0.0000000000000000, 0.0006745300000000 ] - [ 0.0118296000000000, 0.0000000000000000, 0.0002217100000000 ] - [ -0.0036988700000000, -0.0000192100000000, 0.0004521200000000 ] - [ 0.0016031700000000, 0.0013105700000000, 0.0006486800000000 ] - [ 0.0016017300000000, -0.0013030900000000, 0.0002464700000000 ] - [ -0.0036988700000000, 0.0000192100000000, 0.0004521200000000 ] - [ 0.0016031700000000, -0.0013105700000000, 0.0006486800000000 ] - [ 0.0016017300000000, 0.0013030900000000, 0.0002464700000000 ] - [ -0.0027267900000000, 0.0000000000000000, -0.0004409500000000 ] - [ 0.0014227400000000, 0.0000000000000000, -0.0016621500000000 ] - [ 0.0014233100000000, 0.0000000000000000, 0.0007642200000000 ] - [ -0.0013146200000000, -0.0000012700000000, -0.0004448400000000 ] - [ 0.0006289200000000, 0.0003203800000000, -0.0008433500000000 ] - [ 0.0006301000000000, -0.0003180200000000, -0.0000504100000000 ] - [ -0.0013146200000000, 0.0000012700000000, -0.0004448400000000 ] - [ 0.0006289200000000, -0.0003203800000000, -0.0008433500000000 ] - [ 0.0006301000000000, 0.0003180200000000, -0.0000504100000000 ] - [ 0.0006370600000000, 0.0128097600000000, 0.0173111700000000 ] - [ 0.0006019900000000, -0.0128798700000000, -0.0173917500000000 ] - [ 0.0063289200000000, -0.0000046700000000, -0.0000006900000000 ] - [ 0.0006370600000000, -0.0128097600000000, 0.0173111700000000 ] - [ 0.0006019900000000, 0.0128798700000000, -0.0173917500000000 ] - [ 0.0063289200000000, 0.0000046700000000, -0.0000006900000000 ] - [ -0.0009591500000000, 0.0000000000000000, 0.0003440100000000 ] - [ -0.0009548500000000, 0.0000000000000000, -0.0003378900000000 ] - [ 0.0019164400000000, 0.0000000000000000, 0.0000074500000000 ] - [ 0.0003042300000000, 0.0135162400000000, -0.0047645100000000 ] - [ 0.0002288000000000, -0.0135849800000000, 0.0150120800000000 ] - [ 0.0050361500000000, -0.0000092300000000, 0.0050914100000000 ] - [ 0.0003042300000000, -0.0135162400000000, -0.0047645100000000 ] - [ 0.0002288000000000, 0.0135849800000000, 0.0150120800000000 ] - [ 0.0050361500000000, 0.0000092300000000, 0.0050914100000000 ] - [ -0.0008080000000000, 0.0000000000000000, 0.0047949500000000 ] - [ -0.0008142400000000, 0.0000000000000000, 0.0053793200000000 ] - [ 0.0016077700000000, 0.0000000000000000, 0.0050858100000000 ] - [ -0.0004730400000000, 0.0001416700000000, -0.0041700700000000 ] - [ -0.0004759400000000, -0.0001401100000000, -0.0060023300000000 ] - [ 0.0009526300000000, 0.0000007000000000, -0.0050874800000000 ] - [ -0.0004730400000000, -0.0001416700000000, -0.0041700700000000 ] - [ -0.0004759400000000, 0.0001401100000000, -0.0060023300000000 ] - [ 0.0009526300000000, -0.0000007000000000, -0.0050874800000000 ] - [ -0.0003189500000000, 0.0000000000000000, -0.0048215400000000 ] - [ -0.0003177000000000, 0.0000000000000000, -0.0053538100000000 ] - [ 0.0006349300000000, 0.0000000000000000, -0.0050845700000000 ] - [ -0.0005899300000000, 0.0000000000000000, -0.0041548500000000 ] - [ -0.0004967200000000, 0.0000000000000000, 0.0041033300000000 ] - [ -0.0015255400000000, 0.0000000000000000, 0.0000027000000000 ] - [ 0.0004608900000000, 0.0030813300000000, -0.0010408100000000 ] - [ 0.0004645200000000, -0.0030829200000000, 0.0010400300000000 ] - [ -0.0008345400000000, -0.0000029600000000, -0.0000004700000000 ] - [ 0.0004608900000000, -0.0030813300000000, -0.0010408100000000 ] - [ 0.0004645200000000, 0.0030829200000000, 0.0010400300000000 ] - [ -0.0008345400000000, 0.0000029600000000, -0.0000004700000000 ] - [ 0.0103506300000000, -0.0000088600000000, -0.0000063500000000 ] - [ -0.0040792600000000, 0.0007030500000000, 0.0009758100000000 ] - [ -0.0040875800000000, -0.0006949300000000, -0.0009719300000000 ] - [ 0.0103506300000000, 0.0000088600000000, -0.0000063500000000 ] - [ -0.0040792600000000, -0.0007030500000000, 0.0009758100000000 ] - [ -0.0040875800000000, 0.0006949300000000, -0.0009719300000000 ] - [ 0.0021241300000000, 0.0000000000000000, -0.0000019300000000 ] - [ -0.0010715900000000, 0.0000000000000000, 0.0000966000000000 ] - [ -0.0010770000000000, 0.0000000000000000, -0.0000992200000000 ] - [ 0.0024712700000000, -0.0015117500000000, -0.0057754700000000 ] - [ 0.0026812800000000, 0.0013242000000000, 0.0035748800000000 ] - [ -0.0019481300000000, 0.0000064700000000, -0.0010898800000000 ] - [ 0.0024712700000000, 0.0015117500000000, -0.0057754700000000 ] - [ 0.0026812800000000, -0.0013242000000000, 0.0035748800000000 ] - [ -0.0019481300000000, -0.0000064700000000, -0.0010898800000000 ] - [ 0.0004734200000000, 0.0000000000000000, -0.0008329200000000 ] - [ 0.0004764600000000, 0.0000000000000000, -0.0013539400000000 ] - [ -0.0009396400000000, 0.0000000000000000, -0.0010964200000000 ] - [ 0.0005468000000000, -0.0009490000000000, -0.0021623300000000 ] - [ 0.0005509500000000, 0.0009526000000000, 0.0043366700000000 ] - [ -0.0010464200000000, 0.0000007900000000, 0.0010861000000000 ] - [ 0.0005468000000000, 0.0009490000000000, -0.0021623300000000 ] - [ 0.0005509500000000, -0.0009526000000000, 0.0043366700000000 ] - [ -0.0010464200000000, -0.0000007900000000, 0.0010861000000000 ] - [ 0.0002222800000000, 0.0000000000000000, 0.0003260900000000 ] - [ 0.0002254900000000, 0.0000000000000000, 0.0018495700000000 ] - [ -0.0004642600000000, 0.0000000000000000, 0.0010860400000000 ] - [ 0.0056119000000000, 0.0000000000000000, -0.0028957200000000 ] - [ 0.0059283700000000, 0.0000000000000000, -0.0003998200000000 ] - [ -0.0018995700000000, 0.0000000000000000, -0.0018099700000000 ] - [ 0.0005443500000000, 0.0020429800000000, -0.0017259800000000 ] - [ 0.0005518700000000, -0.0020412800000000, -0.0018776700000000 ] - [ -0.0009100000000000, -0.0000034400000000, -0.0017988400000000 ] - [ 0.0005443500000000, -0.0020429800000000, -0.0017259800000000 ] - [ 0.0005518700000000, 0.0020412800000000, -0.0018776700000000 ] - [ -0.0009100000000000, 0.0000034400000000, -0.0017988400000000 ] - [ 0.0106367400000000, -0.0000066200000000, -0.0017777500000000 ] - [ -0.0031483500000000, 0.0009935500000000, -0.0027752100000000 ] - [ -0.0031595700000000, -0.0009868700000000, -0.0008371300000000 ] - [ 0.0106367400000000, 0.0000066200000000, -0.0017777500000000 ] - [ -0.0031483500000000, -0.0009935500000000, -0.0027752100000000 ] - [ -0.0031595700000000, 0.0009868700000000, -0.0008371300000000 ] - [ 0.0017226000000000, 0.0000000000000000, -0.0017988500000000 ] - [ -0.0008394300000000, 0.0000000000000000, -0.0020851100000000 ] - [ -0.0008447900000000, 0.0000000000000000, -0.0015156200000000 ] - [ 0.0002308000000000, 0.0000000000000000, 0.0015056000000000 ] - [ 0.0002308200000000, 0.0000000000000000, 0.0020961600000000 ] - [ -0.0004801900000000, 0.0000000000000000, 0.0018003600000000 ] - [ 0.0001340700000000, 0.0002204700000000, 0.0015960500000000 ] - [ 0.0001351500000000, -0.0002198000000000, 0.0020080600000000 ] - [ -0.0002715200000000, -0.0000008500000000, 0.0018014100000000 ] - [ 0.0001340700000000, -0.0002204700000000, 0.0015960500000000 ] - [ 0.0001351500000000, 0.0002198000000000, 0.0020080600000000 ] - [ -0.0002715200000000, 0.0000008500000000, 0.0018014100000000 ] - [ 0.0009811900000000, 0.0000004400000000, 0.0018004600000000 ] - [ -0.0004943500000000, 0.0000687700000000, 0.0020920500000000 ] - [ -0.0004961400000000, -0.0000671400000000, 0.0015123200000000 ] - [ 0.0009811900000000, -0.0000004400000000, 0.0018004600000000 ] - [ -0.0004943500000000, -0.0000687700000000, 0.0020920500000000 ] - [ -0.0004961400000000, 0.0000671400000000, 0.0015123200000000 ] - [ 0.0006002000000000, 0.0000000000000000, 0.0018018700000000 ] - [ -0.0003000900000000, 0.0000000000000000, 0.0019658900000000 ] - [ -0.0002985000000000, 0.0000000000000000, 0.0016350400000000 ] - [ 0.0002371600000000, -0.0006728600000000, 0.0021085800000000 ] - [ 0.0002403900000000, 0.0006730200000000, -0.0017283900000000 ] - [ -0.0004715800000000, -0.0000008300000000, 0.0001839800000000 ] - [ 0.0002371600000000, 0.0006728600000000, 0.0021085800000000 ] - [ 0.0002403900000000, -0.0006730200000000, -0.0017283900000000 ] - [ -0.0004715800000000, 0.0000008300000000, 0.0001839800000000 ] - [ 0.0001009000000000, 0.0000000000000000, 0.0005894200000000 ] - [ 0.0001022800000000, 0.0000000000000000, -0.0002105400000000 ] - [ -0.0002091500000000, 0.0000000000000000, 0.0001919100000000 ] - [ 0.0001028400000000, -0.0000259200000000, -0.0002478000000000 ] - [ 0.0001033000000000, 0.0000267400000000, -0.0001319200000000 ] - [ -0.0002061900000000, 0.0000002400000000, -0.0001885800000000 ] - [ 0.0001028400000000, 0.0000259200000000, -0.0002478000000000 ] - [ 0.0001033000000000, -0.0000267400000000, -0.0001319200000000 ] - [ -0.0002061900000000, -0.0000002400000000, -0.0001885800000000 ] - [ 0.0000759800000000, 0.0000000000000000, -0.0002365800000000 ] - [ 0.0000785100000000, 0.0000000000000000, -0.0001360900000000 ] - [ -0.0001553400000000, 0.0000000000000000, -0.0001943400000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0018716300000000 ] - [ 0.0003703200000000, 0.0000000000000000, 0.0009515700000000 ] - [ -0.0003703200000000, 0.0000000000000000, 0.0009515700000000 ] - [ 0.0000000000000000, 0.0003703200000000, 0.0009515700000000 ] - [ 0.0001778900000000, 0.0001778900000000, 0.0006458500000000 ] - [ -0.0001778900000000, 0.0001778900000000, 0.0006458500000000 ] - [ 0.0000000000000000, -0.0003703200000000, 0.0009515700000000 ] - [ 0.0001778900000000, -0.0001778900000000, 0.0006458500000000 ] - [ -0.0001778900000000, -0.0001778900000000, 0.0006458500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0738084300000000 ] - [ -0.0002447600000000, 0.0000000000000000, -0.0045848700000000 ] - [ 0.0002447600000000, 0.0000000000000000, -0.0045848700000000 ] - [ 0.0000000000000000, -0.0002447600000000, -0.0045848700000000 ] - [ -0.0002031400000000, -0.0002031400000000, -0.0018992300000000 ] - [ 0.0002031400000000, -0.0002031400000000, -0.0018992300000000 ] - [ 0.0000000000000000, 0.0002447600000000, -0.0045848700000000 ] - [ -0.0002031400000000, 0.0002031400000000, -0.0018992300000000 ] - [ 0.0002031400000000, 0.0002031400000000, -0.0018992300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051998800000000 ] - [ -0.0012124500000000, 0.0000000000000000, 0.0009732000000000 ] - [ 0.0012124500000000, 0.0000000000000000, 0.0009732000000000 ] - [ 0.0000000000000000, -0.0012124500000000, 0.0009732000000000 ] - [ -0.0003976800000000, -0.0003976800000000, 0.0001466400000000 ] - [ 0.0003976800000000, -0.0003976800000000, 0.0001466400000000 ] - [ 0.0000000000000000, 0.0012124500000000, 0.0009732000000000 ] - [ -0.0003976800000000, 0.0003976800000000, 0.0001466400000000 ] - [ 0.0003976800000000, 0.0003976800000000, 0.0001466400000000 ] - [ 0.0140184000000000, 0.0140184000000000, 0.0034777700000000 ] - [ -0.0140184000000000, 0.0140184000000000, 0.0034777700000000 ] - [ 0.0000000000000000, 0.0003919700000000, -0.0020643900000000 ] - [ 0.0140184000000000, -0.0140184000000000, 0.0034777700000000 ] - [ -0.0140184000000000, -0.0140184000000000, 0.0034777700000000 ] - [ 0.0000000000000000, -0.0003919700000000, -0.0020643900000000 ] - [ 0.0003919700000000, 0.0000000000000000, -0.0020643900000000 ] - [ -0.0003919700000000, 0.0000000000000000, -0.0020643900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014419000000000 ] - [ -0.0144218000000000, -0.0144218000000000, 0.0084545500000000 ] - [ 0.0144218000000000, -0.0144218000000000, 0.0084545500000000 ] - [ 0.0000000000000000, -0.0005859300000000, 0.0042562100000000 ] - [ -0.0144218000000000, 0.0144218000000000, 0.0084545500000000 ] - [ 0.0144218000000000, 0.0144218000000000, 0.0084545500000000 ] - [ 0.0000000000000000, 0.0005859300000000, 0.0042562100000000 ] - [ -0.0005859300000000, 0.0000000000000000, 0.0042562100000000 ] - [ 0.0005859300000000, 0.0000000000000000, 0.0042562100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044205700000000 ] - [ 0.0003311900000000, 0.0003311900000000, -0.0023445800000000 ] - [ -0.0003311900000000, 0.0003311900000000, -0.0023445800000000 ] - [ 0.0000000000000000, 0.0002090700000000, -0.0035040700000000 ] - [ 0.0003311900000000, -0.0003311900000000, -0.0023445800000000 ] - [ -0.0003311900000000, -0.0003311900000000, -0.0023445800000000 ] - [ 0.0000000000000000, -0.0002090700000000, -0.0035040700000000 ] - [ 0.0002090700000000, 0.0000000000000000, -0.0035040700000000 ] - [ -0.0002090700000000, 0.0000000000000000, -0.0035040700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038148700000000 ] - [ -0.0038972500000000, 0.0000000000000000, -0.0007823600000000 ] - [ 0.0038972500000000, 0.0000000000000000, -0.0007823600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006284100000000 ] - [ -0.0007562000000000, 0.0030771700000000, 0.0004739200000000 ] - [ 0.0007562000000000, 0.0030771700000000, 0.0004739200000000 ] - [ 0.0000000000000000, 0.0006576300000000, 0.0004008300000000 ] - [ -0.0007562000000000, -0.0030771700000000, 0.0004739200000000 ] - [ 0.0007562000000000, -0.0030771700000000, 0.0004739200000000 ] - [ 0.0000000000000000, -0.0006576300000000, 0.0004008300000000 ] - [ 0.0000000000000000, -0.0038972500000000, -0.0007823600000000 ] - [ 0.0030771700000000, -0.0007562000000000, 0.0004739200000000 ] - [ -0.0030771700000000, -0.0007562000000000, 0.0004739200000000 ] - [ 0.0000000000000000, 0.0038972500000000, -0.0007823600000000 ] - [ 0.0030771700000000, 0.0007562000000000, 0.0004739200000000 ] - [ -0.0030771700000000, 0.0007562000000000, 0.0004739200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006284100000000 ] - [ 0.0006576300000000, 0.0000000000000000, 0.0004008300000000 ] - [ -0.0006576300000000, 0.0000000000000000, 0.0004008300000000 ] - [ -0.0009478400000000, -0.0009478400000000, 0.0065486800000000 ] - [ 0.0009478400000000, -0.0009478400000000, 0.0065486800000000 ] - [ 0.0000000000000000, 0.0000339600000000, 0.0014448400000000 ] - [ -0.0009478400000000, 0.0009478400000000, 0.0065486800000000 ] - [ 0.0009478400000000, 0.0009478400000000, 0.0065486800000000 ] - [ 0.0000000000000000, -0.0000339600000000, 0.0014448400000000 ] - [ 0.0000339600000000, 0.0000000000000000, 0.0014448400000000 ] - [ -0.0000339600000000, 0.0000000000000000, 0.0014448400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005473000000000 ] - [ -0.0008935300000000, -0.0008935300000000, -0.0007066500000000 ] - [ 0.0008935300000000, -0.0008935300000000, -0.0007066500000000 ] - [ 0.0000000000000000, -0.0001911600000000, 0.0009588900000000 ] - [ -0.0008935300000000, 0.0008935300000000, -0.0007066500000000 ] - [ 0.0008935300000000, 0.0008935300000000, -0.0007066500000000 ] - [ 0.0000000000000000, 0.0001911600000000, 0.0009588900000000 ] - [ -0.0001911600000000, 0.0000000000000000, 0.0009588900000000 ] - [ 0.0001911600000000, 0.0000000000000000, 0.0009588900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011451000000000 ] - [ -0.0015512200000000, 0.0000000000000000, 0.0044794200000000 ] - [ 0.0015512200000000, 0.0000000000000000, 0.0044794200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008401800000000 ] - [ 0.0009087100000000, -0.0035785700000000, 0.0000002900000000 ] - [ -0.0009087100000000, -0.0035785700000000, 0.0000002900000000 ] - [ 0.0000000000000000, -0.0009036200000000, -0.0009924300000000 ] - [ 0.0009087100000000, 0.0035785700000000, 0.0000002900000000 ] - [ -0.0009087100000000, 0.0035785700000000, 0.0000002900000000 ] - [ 0.0000000000000000, 0.0009036200000000, -0.0009924300000000 ] - [ 0.0000000000000000, -0.0015512200000000, 0.0044794200000000 ] - [ -0.0035785700000000, 0.0009087100000000, 0.0000002900000000 ] - [ 0.0035785700000000, 0.0009087100000000, 0.0000002900000000 ] - [ 0.0000000000000000, 0.0015512200000000, 0.0044794200000000 ] - [ -0.0035785700000000, -0.0009087100000000, 0.0000002900000000 ] - [ 0.0035785700000000, -0.0009087100000000, 0.0000002900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008401800000000 ] - [ -0.0009036200000000, 0.0000000000000000, -0.0009924300000000 ] - [ 0.0009036200000000, 0.0000000000000000, -0.0009924300000000 ] - [ -0.0002635500000000, 0.0000000000000000, 0.0008372900000000 ] - [ 0.0002635500000000, 0.0000000000000000, 0.0008372900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011960100000000 ] - [ -0.0001148800000000, 0.0002370000000000, 0.0012536000000000 ] - [ 0.0001148800000000, 0.0002370000000000, 0.0012536000000000 ] - [ 0.0000000000000000, 0.0001213500000000, 0.0014456600000000 ] - [ -0.0001148800000000, -0.0002370000000000, 0.0012536000000000 ] - [ 0.0001148800000000, -0.0002370000000000, 0.0012536000000000 ] - [ 0.0000000000000000, -0.0001213500000000, 0.0014456600000000 ] - [ 0.0000000000000000, -0.0002635500000000, 0.0008372900000000 ] - [ 0.0002370000000000, -0.0001148800000000, 0.0012536000000000 ] - [ -0.0002370000000000, -0.0001148800000000, 0.0012536000000000 ] - [ 0.0000000000000000, 0.0002635500000000, 0.0008372900000000 ] - [ 0.0002370000000000, 0.0001148800000000, 0.0012536000000000 ] - [ -0.0002370000000000, 0.0001148800000000, 0.0012536000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011960100000000 ] - [ 0.0001213500000000, 0.0000000000000000, 0.0014456600000000 ] - [ -0.0001213500000000, 0.0000000000000000, 0.0014456600000000 ] - [ 0.0007632100000000, 0.0007632100000000, -0.0016296300000000 ] - [ -0.0007632100000000, 0.0007632100000000, -0.0016296300000000 ] - [ 0.0000000000000000, 0.0000957300000000, -0.0002118600000000 ] - [ 0.0007632100000000, -0.0007632100000000, -0.0016296300000000 ] - [ -0.0007632100000000, -0.0007632100000000, -0.0016296300000000 ] - [ 0.0000000000000000, -0.0000957300000000, -0.0002118600000000 ] - [ 0.0000957300000000, 0.0000000000000000, -0.0002118600000000 ] - [ -0.0000957300000000, 0.0000000000000000, -0.0002118600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000222800000000 ] - [ 0.0000733400000000, 0.0000733400000000, -0.0020276500000000 ] - [ -0.0000733400000000, 0.0000733400000000, -0.0020276500000000 ] - [ 0.0000000000000000, 0.0000465200000000, -0.0014491100000000 ] - [ 0.0000733400000000, -0.0000733400000000, -0.0020276500000000 ] - [ -0.0000733400000000, -0.0000733400000000, -0.0020276500000000 ] - [ 0.0000000000000000, -0.0000465200000000, -0.0014491100000000 ] - [ 0.0000465200000000, 0.0000000000000000, -0.0014491100000000 ] - [ -0.0000465200000000, 0.0000000000000000, -0.0014491100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012307100000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0018622600000000 ] - [ -0.0003700100000000, 0.0000000000000000, -0.0009512500000000 ] - [ 0.0003700100000000, 0.0000000000000000, -0.0009512500000000 ] - [ 0.0000000000000000, -0.0003700100000000, -0.0009512500000000 ] - [ -0.0001768000000000, -0.0001768000000000, -0.0006457000000000 ] - [ 0.0001768000000000, -0.0001768000000000, -0.0006457000000000 ] - [ 0.0000000000000000, 0.0003700100000000, -0.0009512500000000 ] - [ -0.0001768000000000, 0.0001768000000000, -0.0006457000000000 ] - [ 0.0001768000000000, 0.0001768000000000, -0.0006457000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0741165800000000 ] - [ 0.0002092800000000, 0.0000000000000000, 0.0054737300000000 ] - [ -0.0002092800000000, 0.0000000000000000, 0.0054737300000000 ] - [ 0.0000000000000000, 0.0002092800000000, 0.0054737300000000 ] - [ 0.0001997500000000, 0.0001997500000000, 0.0027880200000000 ] - [ -0.0001997500000000, 0.0001997500000000, 0.0027880200000000 ] - [ 0.0000000000000000, -0.0002092800000000, 0.0054737300000000 ] - [ 0.0001997500000000, -0.0001997500000000, 0.0027880200000000 ] - [ -0.0001997500000000, -0.0001997500000000, 0.0027880200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061548600000000 ] - [ 0.0012161900000000, 0.0000000000000000, -0.0018661200000000 ] - [ -0.0012161900000000, 0.0000000000000000, -0.0018661200000000 ] - [ 0.0000000000000000, 0.0012161900000000, -0.0018661200000000 ] - [ 0.0003977100000000, 0.0003977100000000, -0.0010354700000000 ] - [ -0.0003977100000000, 0.0003977100000000, -0.0010354700000000 ] - [ 0.0000000000000000, -0.0012161900000000, -0.0018661200000000 ] - [ 0.0003977100000000, -0.0003977100000000, -0.0010354700000000 ] - [ -0.0003977100000000, -0.0003977100000000, -0.0010354700000000 ] - [ -0.0141313500000000, -0.0141313500000000, -0.0034378300000000 ] - [ 0.0141313500000000, -0.0141313500000000, -0.0034378300000000 ] - [ 0.0000000000000000, -0.0003926400000000, 0.0020783200000000 ] - [ -0.0141313500000000, 0.0141313500000000, -0.0034378300000000 ] - [ 0.0141313500000000, 0.0141313500000000, -0.0034378300000000 ] - [ 0.0000000000000000, 0.0003926400000000, 0.0020783200000000 ] - [ -0.0003926400000000, 0.0000000000000000, 0.0020783200000000 ] - [ 0.0003926400000000, 0.0000000000000000, 0.0020783200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014439800000000 ] - [ 0.0143246100000000, 0.0143246100000000, 0.0017424700000000 ] - [ -0.0143246100000000, 0.0143246100000000, 0.0017424700000000 ] - [ 0.0000000000000000, 0.0005889200000000, 0.0059244900000000 ] - [ 0.0143246100000000, -0.0143246100000000, 0.0017424700000000 ] - [ -0.0143246100000000, -0.0143246100000000, 0.0017424700000000 ] - [ 0.0000000000000000, -0.0005889200000000, 0.0059244900000000 ] - [ 0.0005889200000000, 0.0000000000000000, 0.0059244900000000 ] - [ -0.0005889200000000, 0.0000000000000000, 0.0059244900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057497700000000 ] - [ -0.0003321000000000, -0.0003321000000000, -0.0078329300000000 ] - [ 0.0003321000000000, -0.0003321000000000, -0.0078329300000000 ] - [ 0.0000000000000000, -0.0002097900000000, -0.0066753000000000 ] - [ -0.0003321000000000, 0.0003321000000000, -0.0078329300000000 ] - [ 0.0003321000000000, 0.0003321000000000, -0.0078329300000000 ] - [ 0.0000000000000000, 0.0002097900000000, -0.0066753000000000 ] - [ -0.0002097900000000, 0.0000000000000000, -0.0066753000000000 ] - [ 0.0002097900000000, 0.0000000000000000, -0.0066753000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063585200000000 ] - [ 0.0038331600000000, 0.0000000000000000, 0.0006647500000000 ] - [ -0.0038331600000000, 0.0000000000000000, 0.0006647500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006320000000000 ] - [ 0.0007597100000000, -0.0030774100000000, -0.0004834500000000 ] - [ -0.0007597100000000, -0.0030774100000000, -0.0004834500000000 ] - [ 0.0000000000000000, -0.0006567700000000, -0.0004043000000000 ] - [ 0.0007597100000000, 0.0030774100000000, -0.0004834500000000 ] - [ -0.0007597100000000, 0.0030774100000000, -0.0004834500000000 ] - [ 0.0000000000000000, 0.0006567700000000, -0.0004043000000000 ] - [ 0.0000000000000000, 0.0038331600000000, 0.0006647500000000 ] - [ -0.0030774100000000, 0.0007597100000000, -0.0004834500000000 ] - [ 0.0030774100000000, 0.0007597100000000, -0.0004834500000000 ] - [ 0.0000000000000000, -0.0038331600000000, 0.0006647500000000 ] - [ -0.0030774100000000, -0.0007597100000000, -0.0004834500000000 ] - [ 0.0030774100000000, -0.0007597100000000, -0.0004834500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006320000000000 ] - [ -0.0006567700000000, 0.0000000000000000, -0.0004043000000000 ] - [ 0.0006567700000000, 0.0000000000000000, -0.0004043000000000 ] - [ 0.0009341700000000, 0.0009341700000000, -0.0087823200000000 ] - [ -0.0009341700000000, 0.0009341700000000, -0.0087823200000000 ] - [ 0.0000000000000000, -0.0000353300000000, -0.0036332700000000 ] - [ 0.0009341700000000, -0.0009341700000000, -0.0087823200000000 ] - [ -0.0009341700000000, -0.0009341700000000, -0.0087823200000000 ] - [ 0.0000000000000000, 0.0000353300000000, -0.0036332700000000 ] - [ -0.0000353300000000, 0.0000000000000000, -0.0036332700000000 ] - [ 0.0000353300000000, 0.0000000000000000, -0.0036332700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027441300000000 ] - [ 0.0008984100000000, 0.0008984100000000, 0.0028763000000000 ] - [ -0.0008984100000000, 0.0008984100000000, 0.0028763000000000 ] - [ 0.0000000000000000, 0.0001916700000000, 0.0012127900000000 ] - [ 0.0008984100000000, -0.0008984100000000, 0.0028763000000000 ] - [ -0.0008984100000000, -0.0008984100000000, 0.0028763000000000 ] - [ 0.0000000000000000, -0.0001916700000000, 0.0012127900000000 ] - [ 0.0001916700000000, 0.0000000000000000, 0.0012127900000000 ] - [ -0.0001916700000000, 0.0000000000000000, 0.0012127900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010436500000000 ] - [ 0.0012845700000000, 0.0000000000000000, -0.0077965800000000 ] - [ -0.0012845700000000, 0.0000000000000000, -0.0077965800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027542100000000 ] - [ -0.0009085400000000, 0.0035739200000000, -0.0035957900000000 ] - [ 0.0009085400000000, 0.0035739200000000, -0.0035957900000000 ] - [ 0.0000000000000000, 0.0009026000000000, -0.0026065100000000 ] - [ -0.0009085400000000, -0.0035739200000000, -0.0035957900000000 ] - [ 0.0009085400000000, -0.0035739200000000, -0.0035957900000000 ] - [ 0.0000000000000000, -0.0009026000000000, -0.0026065100000000 ] - [ 0.0000000000000000, 0.0012845700000000, -0.0077965800000000 ] - [ 0.0035739200000000, -0.0009085400000000, -0.0035957900000000 ] - [ -0.0035739200000000, -0.0009085400000000, -0.0035957900000000 ] - [ 0.0000000000000000, -0.0012845700000000, -0.0077965800000000 ] - [ 0.0035739200000000, 0.0009085400000000, -0.0035957900000000 ] - [ -0.0035739200000000, 0.0009085400000000, -0.0035957900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027542100000000 ] - [ 0.0009026000000000, 0.0000000000000000, -0.0026065100000000 ] - [ -0.0009026000000000, 0.0000000000000000, -0.0026065100000000 ] - [ 0.0002676400000000, 0.0000000000000000, 0.0027650300000000 ] - [ -0.0002676400000000, 0.0000000000000000, 0.0027650300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024043100000000 ] - [ 0.0001160700000000, -0.0002389500000000, 0.0023490700000000 ] - [ -0.0001160700000000, -0.0002389500000000, 0.0023490700000000 ] - [ 0.0000000000000000, -0.0001200900000000, 0.0021549500000000 ] - [ 0.0001160700000000, 0.0002389500000000, 0.0023490700000000 ] - [ -0.0001160700000000, 0.0002389500000000, 0.0023490700000000 ] - [ 0.0000000000000000, 0.0001200900000000, 0.0021549500000000 ] - [ 0.0000000000000000, 0.0002676400000000, 0.0027650300000000 ] - [ -0.0002389500000000, 0.0001160700000000, 0.0023490700000000 ] - [ 0.0002389500000000, 0.0001160700000000, 0.0023490700000000 ] - [ 0.0000000000000000, -0.0002676400000000, 0.0027650300000000 ] - [ -0.0002389500000000, -0.0001160700000000, 0.0023490700000000 ] - [ 0.0002389500000000, -0.0001160700000000, 0.0023490700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024043100000000 ] - [ -0.0001200900000000, 0.0000000000000000, 0.0021549500000000 ] - [ 0.0001200900000000, 0.0000000000000000, 0.0021549500000000 ] - [ -0.0007590800000000, -0.0007590800000000, 0.0020142200000000 ] - [ 0.0007590800000000, -0.0007590800000000, 0.0020142200000000 ] - [ 0.0000000000000000, -0.0000958800000000, 0.0005877300000000 ] - [ -0.0007590800000000, 0.0007590800000000, 0.0020142200000000 ] - [ 0.0007590800000000, 0.0007590800000000, 0.0020142200000000 ] - [ 0.0000000000000000, 0.0000958800000000, 0.0005877300000000 ] - [ -0.0000958800000000, 0.0000000000000000, 0.0005877300000000 ] - [ 0.0000958800000000, 0.0000000000000000, 0.0005877300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003656800000000 ] - [ -0.0000718600000000, -0.0000718600000000, 0.0016505800000000 ] - [ 0.0000718600000000, -0.0000718600000000, 0.0016505800000000 ] - [ 0.0000000000000000, -0.0000464200000000, 0.0010733500000000 ] - [ -0.0000718600000000, 0.0000718600000000, 0.0016505800000000 ] - [ 0.0000718600000000, 0.0000718600000000, 0.0016505800000000 ] - [ 0.0000000000000000, 0.0000464200000000, 0.0010733500000000 ] - [ -0.0000464200000000, 0.0000000000000000, 0.0010733500000000 ] - [ 0.0000464200000000, 0.0000000000000000, 0.0010733500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008488400000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002473300000000, 0.0000952900000000, 0.0000000000000000 ] - [ 0.0005143500000000, 0.0000003600000000, 0.0000000000000000 ] - [ -0.0002525800000000, -0.0000915600000000, 0.0000000000000000 ] - [ -0.0001744400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003492000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001754100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002473300000000, -0.0000952900000000, 0.0000000000000000 ] - [ 0.0005143500000000, -0.0000003600000000, 0.0000000000000000 ] - [ -0.0002525800000000, 0.0000915600000000, 0.0000000000000000 ] - [ 0.0006101400000000, 0.0129006100000000, 0.0145725900000000 ] - [ 0.0063324300000000, 0.0000080300000000, 0.0004432200000000 ] - [ 0.0006255000000000, -0.0127936600000000, -0.0135754700000000 ] - [ -0.0009536200000000, 0.0000000000000000, 0.0008317100000000 ] - [ 0.0019148600000000, 0.0000000000000000, 0.0004397300000000 ] - [ -0.0009578000000000, 0.0000000000000000, 0.0000455200000000 ] - [ 0.0006101400000000, -0.0129006100000000, 0.0145725900000000 ] - [ 0.0063324300000000, -0.0000080300000000, 0.0004432200000000 ] - [ 0.0006255000000000, 0.0127936600000000, -0.0135754700000000 ] - [ 0.0006101400000000, 0.0129006100000000, -0.0145725900000000 ] - [ 0.0063324300000000, 0.0000080300000000, -0.0004432200000000 ] - [ 0.0006255000000000, -0.0127936600000000, 0.0135754700000000 ] - [ -0.0009536200000000, 0.0000000000000000, -0.0008317100000000 ] - [ 0.0019148600000000, 0.0000000000000000, -0.0004397300000000 ] - [ -0.0009578000000000, 0.0000000000000000, -0.0000455200000000 ] - [ 0.0006101400000000, -0.0129006100000000, -0.0145725900000000 ] - [ 0.0063324300000000, -0.0000080300000000, -0.0004432200000000 ] - [ 0.0006255000000000, 0.0127936600000000, 0.0135754700000000 ] - [ -0.2535748200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.1111687900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.1105906400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0083677900000000, -0.0001399800000000, 0.0000000000000000 ] - [ 0.0047895600000000, 0.0139250700000000, 0.0000000000000000 ] - [ 0.0048352500000000, -0.0138942700000000, 0.0000000000000000 ] - [ -0.0083677900000000, 0.0001399800000000, 0.0000000000000000 ] - [ 0.0047895600000000, -0.0139250700000000, 0.0000000000000000 ] - [ 0.0048352500000000, 0.0138942700000000, 0.0000000000000000 ] - [ -0.0061526700000000, 0.0000000000000000, 0.0050852700000000 ] - [ 0.0029988100000000, 0.0000000000000000, 0.0110514500000000 ] - [ 0.0030253700000000, 0.0000000000000000, -0.0008718800000000 ] - [ -0.0031532000000000, 0.0000040400000000, 0.0050795900000000 ] - [ 0.0015873600000000, 0.0011268600000000, 0.0061241600000000 ] - [ 0.0015822600000000, -0.0011182500000000, 0.0040341800000000 ] - [ -0.0031532000000000, -0.0000040400000000, 0.0050795900000000 ] - [ 0.0015873600000000, -0.0011268600000000, 0.0061241600000000 ] - [ 0.0015822600000000, 0.0011182500000000, 0.0040341800000000 ] - [ -0.0061526700000000, 0.0000000000000000, -0.0050852700000000 ] - [ 0.0029988100000000, 0.0000000000000000, -0.0110514500000000 ] - [ 0.0030253700000000, 0.0000000000000000, 0.0008718800000000 ] - [ -0.0031532000000000, 0.0000040400000000, -0.0050795900000000 ] - [ 0.0015873600000000, 0.0011268600000000, -0.0061241600000000 ] - [ 0.0015822600000000, -0.0011182500000000, -0.0040341800000000 ] - [ -0.0031532000000000, -0.0000040400000000, -0.0050795900000000 ] - [ 0.0015873600000000, -0.0011268600000000, -0.0061241600000000 ] - [ 0.0015822600000000, 0.0011182500000000, -0.0040341800000000 ] - [ 0.0123491400000000, -0.0004223200000000, 0.0000000000000000 ] - [ -0.0099546200000000, -0.0195792500000000, 0.0000000000000000 ] - [ -0.0098970900000000, 0.0195741300000000, 0.0000000000000000 ] - [ 0.0011603000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013080400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013282000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0123491400000000, 0.0004223200000000, 0.0000000000000000 ] - [ -0.0099546200000000, 0.0195792500000000, 0.0000000000000000 ] - [ -0.0098970900000000, -0.0195741300000000, 0.0000000000000000 ] - [ 0.0432121200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0419159300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0360435800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0041994100000000, -0.0016452700000000, 0.0000000000000000 ] - [ -0.0097248200000000, -0.0000049400000000, 0.0000000000000000 ] - [ 0.0041445200000000, 0.0016888700000000, 0.0000000000000000 ] - [ 0.0041994100000000, 0.0016452700000000, 0.0000000000000000 ] - [ -0.0097248200000000, 0.0000049400000000, 0.0000000000000000 ] - [ 0.0041445200000000, -0.0016888700000000, 0.0000000000000000 ] - [ 0.0148512000000000, 0.0000000000000000, -0.0016621000000000 ] - [ -0.0115796500000000, 0.0000000000000000, -0.0134915300000000 ] - [ -0.0115160300000000, 0.0000000000000000, 0.0113522400000000 ] - [ 0.0024971600000000, 0.0000056700000000, -0.0010699900000000 ] - [ -0.0011823400000000, -0.0014258400000000, -0.0025164400000000 ] - [ -0.0011874500000000, 0.0014183200000000, 0.0003513900000000 ] - [ 0.0024971600000000, -0.0000056700000000, -0.0010699900000000 ] - [ -0.0011823400000000, 0.0014258400000000, -0.0025164400000000 ] - [ -0.0011874500000000, -0.0014183200000000, 0.0003513900000000 ] - [ 0.0148512000000000, 0.0000000000000000, 0.0016621000000000 ] - [ -0.0115796500000000, 0.0000000000000000, 0.0134915300000000 ] - [ -0.0115160300000000, 0.0000000000000000, -0.0113522400000000 ] - [ 0.0024971600000000, 0.0000056700000000, 0.0010699900000000 ] - [ -0.0011823400000000, -0.0014258400000000, 0.0025164400000000 ] - [ -0.0011874500000000, 0.0014183200000000, -0.0003513900000000 ] - [ 0.0024971600000000, -0.0000056700000000, 0.0010699900000000 ] - [ -0.0011823400000000, 0.0014258400000000, 0.0025164400000000 ] - [ -0.0011874500000000, -0.0014183200000000, -0.0003513900000000 ] - [ 0.0022287900000000, -0.0000083900000000, -0.0018040300000000 ] - [ -0.0010812400000000, -0.0010954500000000, -0.0030282500000000 ] - [ -0.0010781500000000, 0.0010844000000000, -0.0005767400000000 ] - [ 0.0008024300000000, 0.0000000000000000, -0.0017993400000000 ] - [ -0.0003986200000000, 0.0000000000000000, -0.0019343600000000 ] - [ -0.0003966900000000, 0.0000000000000000, -0.0016648300000000 ] - [ 0.0022287900000000, 0.0000083900000000, -0.0018040300000000 ] - [ -0.0010812400000000, 0.0010954500000000, -0.0030282500000000 ] - [ -0.0010781500000000, -0.0010844000000000, -0.0005767400000000 ] - [ 0.0018738800000000, 0.0000000000000000, -0.0045636100000000 ] - [ -0.0051025500000000, 0.0000000000000000, -0.0018043600000000 ] - [ 0.0018649700000000, 0.0000000000000000, 0.0009791900000000 ] - [ 0.0010092900000000, -0.0011194800000000, -0.0032146000000000 ] - [ -0.0020324600000000, -0.0000013600000000, -0.0018002300000000 ] - [ 0.0010173700000000, 0.0011097100000000, -0.0003901500000000 ] - [ 0.0010092900000000, 0.0011194800000000, -0.0032146000000000 ] - [ -0.0020324600000000, 0.0000013600000000, -0.0018002300000000 ] - [ 0.0010173700000000, -0.0011097100000000, -0.0003901500000000 ] - [ 0.0022287900000000, -0.0000083900000000, 0.0018040300000000 ] - [ -0.0010812400000000, -0.0010954500000000, 0.0030282500000000 ] - [ -0.0010781500000000, 0.0010844000000000, 0.0005767400000000 ] - [ 0.0008024300000000, 0.0000000000000000, 0.0017993400000000 ] - [ -0.0003986200000000, 0.0000000000000000, 0.0019343600000000 ] - [ -0.0003966900000000, 0.0000000000000000, 0.0016648300000000 ] - [ 0.0022287900000000, 0.0000083900000000, 0.0018040300000000 ] - [ -0.0010812400000000, 0.0010954500000000, 0.0030282500000000 ] - [ -0.0010781500000000, -0.0010844000000000, 0.0005767400000000 ] - [ 0.0018738800000000, 0.0000000000000000, 0.0045636100000000 ] - [ -0.0051025500000000, 0.0000000000000000, 0.0018043600000000 ] - [ 0.0018649700000000, 0.0000000000000000, -0.0009791900000000 ] - [ 0.0010092900000000, -0.0011194800000000, 0.0032146000000000 ] - [ -0.0020324600000000, -0.0000013600000000, 0.0018002300000000 ] - [ 0.0010173700000000, 0.0011097100000000, 0.0003901500000000 ] - [ 0.0010092900000000, 0.0011194800000000, 0.0032146000000000 ] - [ -0.0020324600000000, 0.0000013600000000, 0.0018002300000000 ] - [ 0.0010173700000000, -0.0011097100000000, 0.0003901500000000 ] - [ 0.0004584100000000, 0.0000000000000000, 0.0001825400000000 ] - [ -0.0003424700000000, 0.0000000000000000, -0.0011694900000000 ] - [ -0.0003402100000000, 0.0000000000000000, 0.0015193300000000 ] - [ 0.0003163400000000, -0.0000016300000000, 0.0001800400000000 ] - [ -0.0001616700000000, -0.0000816700000000, -0.0002578000000000 ] - [ -0.0001608600000000, 0.0000806700000000, 0.0006321000000000 ] - [ 0.0003163400000000, 0.0000016300000000, 0.0001800400000000 ] - [ -0.0001616700000000, 0.0000816700000000, -0.0002578000000000 ] - [ -0.0001608600000000, -0.0000806700000000, 0.0006321000000000 ] - [ 0.0004584100000000, 0.0000000000000000, -0.0001825400000000 ] - [ -0.0003424700000000, 0.0000000000000000, 0.0011694900000000 ] - [ -0.0003402100000000, 0.0000000000000000, -0.0015193300000000 ] - [ 0.0003163400000000, -0.0000016300000000, -0.0001800400000000 ] - [ -0.0001616700000000, -0.0000816700000000, 0.0002578000000000 ] - [ -0.0001608600000000, 0.0000806700000000, -0.0006321000000000 ] - [ 0.0003163400000000, 0.0000016300000000, -0.0001800400000000 ] - [ -0.0001616700000000, 0.0000816700000000, 0.0002578000000000 ] - [ -0.0001608600000000, -0.0000806700000000, -0.0006321000000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000006500000000, -0.0000006500000000, 0.0025915600000000 ] - [ 0.0000000000000000, 0.0000006400000000, 0.0016295300000000 ] - [ 0.0000006500000000, -0.0000006500000000, 0.0025915600000000 ] - [ 0.0000006400000000, 0.0000000000000000, 0.0016295300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012308700000000 ] - [ -0.0000006400000000, 0.0000000000000000, 0.0016295300000000 ] - [ -0.0000006500000000, 0.0000006500000000, 0.0025915600000000 ] - [ 0.0000000000000000, -0.0000006400000000, 0.0016295300000000 ] - [ 0.0000006500000000, 0.0000006500000000, 0.0025915600000000 ] - [ 0.0174084800000000, 0.0174084800000000, 0.0039322100000000 ] - [ 0.0000000000000000, 0.0003358200000000, -0.0016219700000000 ] - [ -0.0174084800000000, 0.0174084800000000, 0.0039322100000000 ] - [ 0.0003358200000000, 0.0000000000000000, -0.0016219700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009925500000000 ] - [ -0.0003358200000000, 0.0000000000000000, -0.0016219700000000 ] - [ 0.0174084800000000, -0.0174084800000000, 0.0039322100000000 ] - [ 0.0000000000000000, -0.0003358200000000, -0.0016219700000000 ] - [ -0.0174084800000000, -0.0174084800000000, 0.0039322100000000 ] - [ -0.0172869200000000, -0.0172869200000000, 0.0029807500000000 ] - [ 0.0000000000000000, -0.0003419900000000, -0.0025225700000000 ] - [ 0.0172869200000000, -0.0172869200000000, 0.0029807500000000 ] - [ -0.0003419900000000, 0.0000000000000000, -0.0025225700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018920000000000 ] - [ 0.0003419900000000, 0.0000000000000000, -0.0025225700000000 ] - [ -0.0172869200000000, 0.0172869200000000, 0.0029807500000000 ] - [ 0.0000000000000000, 0.0003419900000000, -0.0025225700000000 ] - [ 0.0172869200000000, 0.0172869200000000, 0.0029807500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3074450400000000 ] - [ -0.0000293100000000, 0.0000000000000000, -0.0134407000000000 ] - [ 0.0000293100000000, 0.0000000000000000, -0.0134407000000000 ] - [ 0.0000000000000000, -0.0000293100000000, -0.0134407000000000 ] - [ 0.0000000500000000, 0.0000000500000000, -0.0083937700000000 ] - [ -0.0000000500000000, 0.0000000500000000, -0.0083937700000000 ] - [ 0.0000000000000000, 0.0000293100000000, -0.0134407000000000 ] - [ 0.0000000500000000, -0.0000000500000000, -0.0083937700000000 ] - [ -0.0000000500000000, -0.0000000500000000, -0.0083937700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0457489500000000 ] - [ 0.0082574300000000, 0.0000000000000000, 0.0066735900000000 ] - [ -0.0082574300000000, 0.0000000000000000, 0.0066735900000000 ] - [ 0.0000000000000000, 0.0082574300000000, 0.0066735900000000 ] - [ 0.0021456600000000, 0.0021456600000000, 0.0064224700000000 ] - [ -0.0021456600000000, 0.0021456600000000, 0.0064224700000000 ] - [ 0.0000000000000000, -0.0082574300000000, 0.0066735900000000 ] - [ 0.0021456600000000, -0.0021456600000000, 0.0064224700000000 ] - [ -0.0021456600000000, -0.0021456600000000, 0.0064224700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0356146900000000 ] - [ -0.0082514500000000, 0.0000000000000000, -0.0034926500000000 ] - [ 0.0082514500000000, 0.0000000000000000, -0.0034926500000000 ] - [ 0.0000000000000000, -0.0082514500000000, -0.0034926500000000 ] - [ -0.0021447500000000, -0.0021447500000000, -0.0037496000000000 ] - [ 0.0021447500000000, -0.0021447500000000, -0.0037496000000000 ] - [ 0.0000000000000000, 0.0082514500000000, -0.0034926500000000 ] - [ -0.0021447500000000, 0.0021447500000000, -0.0037496000000000 ] - [ 0.0021447500000000, 0.0021447500000000, -0.0037496000000000 ] - [ 0.0000000000000000, -0.0005540600000000, 0.0227650900000000 ] - [ 0.0000013400000000, 0.0000050200000000, 0.0026395400000000 ] - [ -0.0000013400000000, 0.0000050200000000, 0.0026395400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030733500000000 ] - [ 0.0000002500000000, 0.0000000000000000, 0.0016310700000000 ] - [ -0.0000002500000000, 0.0000000000000000, 0.0016310700000000 ] - [ 0.0000000000000000, 0.0005540600000000, 0.0227650900000000 ] - [ 0.0000013400000000, -0.0000050200000000, 0.0026395400000000 ] - [ -0.0000013400000000, -0.0000050200000000, 0.0026395400000000 ] - [ -0.0005540600000000, 0.0000000000000000, 0.0227650900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030733500000000 ] - [ 0.0005540600000000, 0.0000000000000000, 0.0227650900000000 ] - [ 0.0000050200000000, 0.0000013400000000, 0.0026395400000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0016310700000000 ] - [ -0.0000050200000000, 0.0000013400000000, 0.0026395400000000 ] - [ 0.0000050200000000, -0.0000013400000000, 0.0026395400000000 ] - [ 0.0000000000000000, -0.0000002500000000, 0.0016310700000000 ] - [ -0.0000050200000000, -0.0000013400000000, 0.0026395400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0884932200000000 ] - [ -0.0019885500000000, 0.0000000000000000, 0.0051117500000000 ] - [ 0.0019885500000000, 0.0000000000000000, 0.0051117500000000 ] - [ 0.0000000000000000, -0.0019885500000000, 0.0051117500000000 ] - [ -0.0016599400000000, -0.0016599400000000, 0.0031460600000000 ] - [ 0.0016599400000000, -0.0016599400000000, 0.0031460600000000 ] - [ 0.0000000000000000, 0.0019885500000000, 0.0051117500000000 ] - [ -0.0016599400000000, 0.0016599400000000, 0.0031460600000000 ] - [ 0.0016599400000000, 0.0016599400000000, 0.0031460600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0824062300000000 ] - [ 0.0020057800000000, 0.0000000000000000, 0.0072484000000000 ] - [ -0.0020057800000000, 0.0000000000000000, 0.0072484000000000 ] - [ 0.0000000000000000, 0.0020057800000000, 0.0072484000000000 ] - [ 0.0016553400000000, 0.0016553400000000, 0.0053072900000000 ] - [ -0.0016553400000000, 0.0016553400000000, 0.0053072900000000 ] - [ 0.0000000000000000, -0.0020057800000000, 0.0072484000000000 ] - [ 0.0016553400000000, -0.0016553400000000, 0.0053072900000000 ] - [ -0.0016553400000000, -0.0016553400000000, 0.0053072900000000 ] - [ 0.0000000000000000, -0.0102781400000000, -0.0081309300000000 ] - [ -0.0017388900000000, -0.0019204400000000, -0.0023607900000000 ] - [ 0.0017388900000000, -0.0019204400000000, -0.0023607900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004258800000000 ] - [ -0.0004373500000000, 0.0000000000000000, -0.0012709200000000 ] - [ 0.0004373500000000, 0.0000000000000000, -0.0012709200000000 ] - [ 0.0000000000000000, 0.0102781400000000, -0.0081309300000000 ] - [ -0.0017388900000000, 0.0019204400000000, -0.0023607900000000 ] - [ 0.0017388900000000, 0.0019204400000000, -0.0023607900000000 ] - [ -0.0102781400000000, 0.0000000000000000, -0.0081309300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004258800000000 ] - [ 0.0102781400000000, 0.0000000000000000, -0.0081309300000000 ] - [ -0.0019204400000000, -0.0017388900000000, -0.0023607900000000 ] - [ 0.0000000000000000, -0.0004373500000000, -0.0012709200000000 ] - [ 0.0019204400000000, -0.0017388900000000, -0.0023607900000000 ] - [ -0.0019204400000000, 0.0017388900000000, -0.0023607900000000 ] - [ 0.0000000000000000, 0.0004373500000000, -0.0012709200000000 ] - [ 0.0019204400000000, 0.0017388900000000, -0.0023607900000000 ] - [ 0.0000000000000000, 0.0102936700000000, -0.0045178500000000 ] - [ 0.0017344000000000, 0.0019175500000000, 0.0012419200000000 ] - [ -0.0017344000000000, 0.0019175500000000, 0.0012419200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031704600000000 ] - [ 0.0004374000000000, 0.0000000000000000, 0.0023285000000000 ] - [ -0.0004374000000000, 0.0000000000000000, 0.0023285000000000 ] - [ 0.0000000000000000, -0.0102936700000000, -0.0045178500000000 ] - [ 0.0017344000000000, -0.0019175500000000, 0.0012419200000000 ] - [ -0.0017344000000000, -0.0019175500000000, 0.0012419200000000 ] - [ 0.0102936700000000, 0.0000000000000000, -0.0045178500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031704600000000 ] - [ -0.0102936700000000, 0.0000000000000000, -0.0045178500000000 ] - [ 0.0019175500000000, 0.0017344000000000, 0.0012419200000000 ] - [ 0.0000000000000000, 0.0004374000000000, 0.0023285000000000 ] - [ -0.0019175500000000, 0.0017344000000000, 0.0012419200000000 ] - [ 0.0019175500000000, -0.0017344000000000, 0.0012419200000000 ] - [ 0.0000000000000000, -0.0004374000000000, 0.0023285000000000 ] - [ -0.0019175500000000, -0.0017344000000000, 0.0012419200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0118689700000000 ] - [ -0.0006689600000000, 0.0000000000000000, -0.0029969800000000 ] - [ 0.0006689600000000, 0.0000000000000000, -0.0029969800000000 ] - [ 0.0000000000000000, -0.0006689600000000, -0.0029969800000000 ] - [ -0.0001209100000000, -0.0001209100000000, -0.0017906600000000 ] - [ 0.0001209100000000, -0.0001209100000000, -0.0017906600000000 ] - [ 0.0000000000000000, 0.0006689600000000, -0.0029969800000000 ] - [ -0.0001209100000000, 0.0001209100000000, -0.0017906600000000 ] - [ 0.0001209100000000, 0.0001209100000000, -0.0017906600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0123164900000000 ] - [ 0.0006686000000000, 0.0000000000000000, -0.0033621100000000 ] - [ -0.0006686000000000, 0.0000000000000000, -0.0033621100000000 ] - [ 0.0000000000000000, 0.0006686000000000, -0.0033621100000000 ] - [ 0.0001215000000000, 0.0001215000000000, -0.0021725700000000 ] - [ -0.0001215000000000, 0.0001215000000000, -0.0021725700000000 ] - [ 0.0000000000000000, -0.0006686000000000, -0.0033621100000000 ] - [ 0.0001215000000000, -0.0001215000000000, -0.0021725700000000 ] - [ -0.0001215000000000, -0.0001215000000000, -0.0021725700000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006419800000000, 0.0019057600000000, 0.0030411200000000 ] - [ 0.0020994900000000, -0.0000001500000000, -0.0000001900000000 ] - [ -0.0006185800000000, -0.0019223600000000, -0.0030456600000000 ] - [ -0.0003666000000000, 0.0000000000000000, 0.0002883700000000 ] - [ 0.0007350700000000, 0.0000000000000000, -0.0000006600000000 ] - [ -0.0003661900000000, 0.0000000000000000, -0.0002908200000000 ] - [ -0.0006419800000000, -0.0019057600000000, 0.0030411200000000 ] - [ 0.0020994900000000, 0.0000001500000000, -0.0000001900000000 ] - [ -0.0006185800000000, 0.0019223600000000, -0.0030456600000000 ] - [ 0.0002677700000000, 0.0136262600000000, -0.0139728100000000 ] - [ 0.0050363900000000, 0.0000072400000000, 0.0004467600000000 ] - [ 0.0002653800000000, -0.0134782900000000, 0.0147710200000000 ] - [ -0.0008101000000000, 0.0000000000000000, -0.0001300700000000 ] - [ 0.0016089300000000, 0.0000000000000000, 0.0004533400000000 ] - [ -0.0008132700000000, 0.0000000000000000, 0.0010438600000000 ] - [ 0.0002677700000000, -0.0136262600000000, -0.0139728100000000 ] - [ 0.0050363900000000, -0.0000072400000000, 0.0004467600000000 ] - [ 0.0002653800000000, 0.0134782900000000, 0.0147710200000000 ] - [ -0.0004706900000000, 0.0001436700000000, -0.0007855500000000 ] - [ 0.0009506200000000, 0.0000023800000000, -0.0004498800000000 ] - [ -0.0004762600000000, -0.0001369700000000, -0.0001228900000000 ] - [ -0.0003183500000000, 0.0000000000000000, -0.0006594600000000 ] - [ 0.0006345200000000, 0.0000000000000000, -0.0004482200000000 ] - [ -0.0003178000000000, 0.0000000000000000, -0.0002431000000000 ] - [ -0.0004706900000000, -0.0001436700000000, -0.0007855500000000 ] - [ 0.0009506200000000, -0.0000023800000000, -0.0004498800000000 ] - [ -0.0004762600000000, 0.0001369700000000, -0.0001228900000000 ] - [ -0.0061478600000000, 0.0000000000000000, -0.0000869800000000 ] - [ 0.0030239800000000, 0.0000000000000000, -0.0082806600000000 ] - [ 0.0029958100000000, 0.0000000000000000, 0.0082300400000000 ] - [ -0.0031569500000000, 0.0000159700000000, 0.0000008000000000 ] - [ 0.0015914500000000, 0.0011285600000000, -0.0021479500000000 ] - [ 0.0015815700000000, -0.0011158300000000, 0.0021475100000000 ] - [ -0.0031569500000000, -0.0000159700000000, 0.0000008000000000 ] - [ 0.0015914500000000, -0.0011285600000000, -0.0021479500000000 ] - [ 0.0015815700000000, 0.0011158300000000, 0.0021475100000000 ] - [ -0.2239862600000000, 0.0000000000000000, 0.0067664200000000 ] - [ 0.0892538500000000, 0.0000000000000000, 0.0084248100000000 ] - [ 0.0887736800000000, 0.0000000000000000, 0.0017287300000000 ] - [ -0.0084552200000000, -0.0001109100000000, 0.0051038700000000 ] - [ 0.0043151400000000, 0.0117330800000000, 0.0054045200000000 ] - [ 0.0043564600000000, -0.0116963200000000, 0.0047819500000000 ] - [ -0.0084552200000000, 0.0001109100000000, 0.0051038700000000 ] - [ 0.0043151400000000, -0.0117330800000000, 0.0054045200000000 ] - [ 0.0043564600000000, 0.0116963200000000, 0.0047819500000000 ] - [ -0.0013348100000000, 0.0000000000000000, -0.0051172700000000 ] - [ 0.0006244100000000, 0.0000000000000000, -0.0042391300000000 ] - [ 0.0006316600000000, 0.0000000000000000, -0.0059679800000000 ] - [ -0.0008790900000000, 0.0000012400000000, -0.0050994100000000 ] - [ 0.0004427100000000, 0.0002263300000000, -0.0047687700000000 ] - [ 0.0004462400000000, -0.0002275400000000, -0.0054246600000000 ] - [ -0.0008790900000000, -0.0000012400000000, -0.0050994100000000 ] - [ 0.0004427100000000, -0.0002263300000000, -0.0047687700000000 ] - [ 0.0004462400000000, 0.0002275400000000, -0.0054246600000000 ] - [ 0.0014832100000000, -0.0000196400000000, 0.0000037100000000 ] - [ -0.0007480900000000, -0.0010606800000000, 0.0008907100000000 ] - [ -0.0007471300000000, 0.0010467000000000, -0.0008897300000000 ] - [ 0.0005674900000000, 0.0000000000000000, -0.0000024800000000 ] - [ -0.0002895500000000, 0.0000000000000000, 0.0003341800000000 ] - [ -0.0002902500000000, 0.0000000000000000, -0.0003385000000000 ] - [ 0.0014832100000000, 0.0000196400000000, 0.0000037100000000 ] - [ -0.0007480900000000, 0.0010606800000000, 0.0008907100000000 ] - [ -0.0007471300000000, -0.0010467000000000, -0.0008897300000000 ] - [ 0.0025225300000000, 0.0000000000000000, 0.0010969200000000 ] - [ -0.0050605200000000, 0.0000000000000000, 0.0000023700000000 ] - [ 0.0025592900000000, 0.0000000000000000, -0.0010847200000000 ] - [ 0.0010684700000000, -0.0007590400000000, 0.0008846900000000 ] - [ -0.0021310900000000, -0.0000018700000000, -0.0000013800000000 ] - [ 0.0010735800000000, 0.0007509400000000, -0.0008843100000000 ] - [ 0.0010684700000000, 0.0007590400000000, 0.0008846900000000 ] - [ -0.0021310900000000, 0.0000018700000000, -0.0000013800000000 ] - [ 0.0010735800000000, -0.0007509400000000, -0.0008843100000000 ] - [ 0.0137739900000000, 0.0000000000000000, -0.0008813500000000 ] - [ -0.0062849300000000, 0.0000000000000000, 0.0085228900000000 ] - [ -0.0062523500000000, 0.0000000000000000, -0.0106423300000000 ] - [ 0.0025018000000000, -0.0000058000000000, -0.0010906800000000 ] - [ -0.0012306700000000, -0.0011773100000000, 0.0006181700000000 ] - [ -0.0012277000000000, 0.0011643100000000, -0.0027930100000000 ] - [ 0.0025018000000000, 0.0000058000000000, -0.0010906800000000 ] - [ -0.0012306700000000, 0.0011773100000000, 0.0006181700000000 ] - [ -0.0012277000000000, -0.0011643100000000, -0.0027930100000000 ] - [ 0.0011262200000000, 0.0000000000000000, 0.0011258000000000 ] - [ -0.0005562000000000, 0.0000000000000000, 0.0029676700000000 ] - [ -0.0005532200000000, 0.0000000000000000, -0.0007919000000000 ] - [ 0.0005067800000000, -0.0000017500000000, 0.0010832700000000 ] - [ -0.0002519200000000, -0.0001373500000000, 0.0017868800000000 ] - [ -0.0002517800000000, 0.0001346300000000, 0.0003771100000000 ] - [ 0.0005067800000000, 0.0000017500000000, 0.0010832700000000 ] - [ -0.0002519200000000, 0.0001373500000000, 0.0017868800000000 ] - [ -0.0002517800000000, -0.0001346300000000, 0.0003771100000000 ] - [ 0.0155030100000000, -0.0003489100000000, -0.0017820000000000 ] - [ -0.0091146500000000, -0.0175665300000000, 0.0001554500000000 ] - [ -0.0090645000000000, 0.0175472600000000, -0.0037711800000000 ] - [ 0.0017502200000000, 0.0000000000000000, -0.0018056300000000 ] - [ -0.0011594000000000, 0.0000000000000000, -0.0005761200000000 ] - [ -0.0011750000000000, 0.0000000000000000, -0.0030370900000000 ] - [ 0.0155030100000000, 0.0003489100000000, -0.0017820000000000 ] - [ -0.0091146500000000, 0.0175665300000000, 0.0001554500000000 ] - [ -0.0090645000000000, -0.0175472600000000, -0.0037711800000000 ] - [ 0.0339192000000000, 0.0000000000000000, -0.0087922900000000 ] - [ -0.0376119200000000, 0.0000000000000000, -0.0018087500000000 ] - [ 0.0278480600000000, 0.0000000000000000, 0.0041864900000000 ] - [ 0.0043427200000000, -0.0017298700000000, -0.0023949400000000 ] - [ -0.0091144700000000, -0.0000056700000000, -0.0018072000000000 ] - [ 0.0042850000000000, 0.0017589200000000, -0.0012304600000000 ] - [ 0.0043427200000000, 0.0017298700000000, -0.0023949400000000 ] - [ -0.0091144700000000, 0.0000056700000000, -0.0018072000000000 ] - [ 0.0042850000000000, -0.0017589200000000, -0.0012304600000000 ] - [ 0.0003216700000000, 0.0000019700000000, 0.0018127700000000 ] - [ -0.0001624700000000, -0.0002876500000000, 0.0017738200000000 ] - [ -0.0001610400000000, 0.0002859500000000, 0.0018439000000000 ] - [ 0.0002155400000000, 0.0000000000000000, 0.0018078800000000 ] - [ -0.0001088900000000, 0.0000000000000000, 0.0017921300000000 ] - [ -0.0001080500000000, 0.0000000000000000, 0.0018252600000000 ] - [ 0.0003216700000000, -0.0000019700000000, 0.0018127700000000 ] - [ -0.0001624700000000, 0.0002876500000000, 0.0017738200000000 ] - [ -0.0001610400000000, -0.0002859500000000, 0.0018439000000000 ] - [ 0.0007364500000000, 0.0000000000000000, 0.0018106100000000 ] - [ -0.0014143900000000, 0.0000000000000000, 0.0018098300000000 ] - [ 0.0007285300000000, 0.0000000000000000, 0.0018109800000000 ] - [ 0.0004197000000000, -0.0000519200000000, 0.0018697900000000 ] - [ -0.0008423700000000, -0.0000005300000000, 0.0018086900000000 ] - [ 0.0004182900000000, 0.0000520600000000, 0.0017475800000000 ] - [ 0.0004197000000000, 0.0000519200000000, 0.0018697900000000 ] - [ -0.0008423700000000, 0.0000005300000000, 0.0018086900000000 ] - [ 0.0004182900000000, -0.0000520600000000, 0.0017475800000000 ] - [ 0.0260576900000000, 0.0000000000000000, -0.0005273100000000 ] - [ -0.0060376800000000, 0.0000000000000000, -0.0080183800000000 ] - [ -0.0060005000000000, 0.0000000000000000, 0.0084411700000000 ] - [ 0.0011812700000000, 0.0000092400000000, 0.0001728100000000 ] - [ -0.0005753100000000, -0.0007933500000000, -0.0008216500000000 ] - [ -0.0005800400000000, 0.0007913800000000, 0.0011855600000000 ] - [ 0.0011812700000000, -0.0000092400000000, 0.0001728100000000 ] - [ -0.0005753100000000, 0.0007933500000000, -0.0008216500000000 ] - [ -0.0005800400000000, -0.0007913800000000, 0.0011855600000000 ] - [ 0.0010828900000000, 0.0000000000000000, -0.0001651100000000 ] - [ -0.0004542700000000, 0.0000000000000000, -0.0016566800000000 ] - [ -0.0004585400000000, 0.0000000000000000, 0.0013174000000000 ] - [ 0.0006353000000000, 0.0000024200000000, -0.0001744000000000 ] - [ -0.0003173300000000, -0.0001462100000000, -0.0006514700000000 ] - [ -0.0003212200000000, 0.0001488600000000, 0.0003006500000000 ] - [ 0.0006353000000000, -0.0000024200000000, -0.0001744000000000 ] - [ -0.0003173300000000, 0.0001462100000000, -0.0006514700000000 ] - [ -0.0003212200000000, -0.0001488600000000, 0.0003006500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0053021400000000, 0.0053021400000000, 0.0041749800000000 ] - [ 0.0000000000000000, 0.0001754700000000, -0.0002449500000000 ] - [ -0.0053021400000000, 0.0053021400000000, 0.0041749800000000 ] - [ 0.0001754700000000, 0.0000000000000000, -0.0002449500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002458500000000 ] - [ -0.0001754700000000, 0.0000000000000000, -0.0002449500000000 ] - [ 0.0053021400000000, -0.0053021400000000, 0.0041749800000000 ] - [ 0.0000000000000000, -0.0001754700000000, -0.0002449500000000 ] - [ -0.0053021400000000, -0.0053021400000000, 0.0041749800000000 ] - [ -0.0098416700000000, -0.0098416700000000, 0.0038159900000000 ] - [ 0.0000000000000000, -0.0002949900000000, -0.0003715000000000 ] - [ 0.0098416700000000, -0.0098416700000000, 0.0038159900000000 ] - [ -0.0002949900000000, 0.0000000000000000, -0.0003715000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002120600000000 ] - [ 0.0002949900000000, 0.0000000000000000, -0.0003715000000000 ] - [ -0.0098416700000000, 0.0098416700000000, 0.0038159900000000 ] - [ 0.0000000000000000, 0.0002949900000000, -0.0003715000000000 ] - [ 0.0098416700000000, 0.0098416700000000, 0.0038159900000000 ] - [ -0.0009085400000000, -0.0009085400000000, 0.0023007900000000 ] - [ 0.0000000000000000, -0.0002601800000000, 0.0011465700000000 ] - [ 0.0009085400000000, -0.0009085400000000, 0.0023007900000000 ] - [ -0.0002601800000000, 0.0000000000000000, 0.0011465700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008331400000000 ] - [ 0.0002601800000000, 0.0000000000000000, 0.0011465700000000 ] - [ -0.0009085400000000, 0.0009085400000000, 0.0023007900000000 ] - [ 0.0000000000000000, 0.0002601800000000, 0.0011465700000000 ] - [ 0.0009085400000000, 0.0009085400000000, 0.0023007900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0404267100000000 ] - [ -0.0059269600000000, 0.0000000000000000, 0.0016086800000000 ] - [ 0.0059269600000000, 0.0000000000000000, 0.0016086800000000 ] - [ 0.0000000000000000, -0.0059269600000000, 0.0016086800000000 ] - [ -0.0010410200000000, -0.0010410200000000, 0.0013536000000000 ] - [ 0.0010410200000000, -0.0010410200000000, 0.0013536000000000 ] - [ 0.0000000000000000, 0.0059269600000000, 0.0016086800000000 ] - [ -0.0010410200000000, 0.0010410200000000, 0.0013536000000000 ] - [ 0.0010410200000000, 0.0010410200000000, 0.0013536000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4937669600000000 ] - [ -0.0034148800000000, 0.0000000000000000, 0.0006285700000000 ] - [ 0.0034148800000000, 0.0000000000000000, 0.0006285700000000 ] - [ 0.0000000000000000, -0.0034148800000000, 0.0006285700000000 ] - [ -0.0003277500000000, -0.0003277500000000, 0.0018340000000000 ] - [ 0.0003277500000000, -0.0003277500000000, 0.0018340000000000 ] - [ 0.0000000000000000, 0.0034148800000000, 0.0006285700000000 ] - [ -0.0003277500000000, 0.0003277500000000, 0.0018340000000000 ] - [ 0.0003277500000000, 0.0003277500000000, 0.0018340000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0085019400000000 ] - [ 0.0008710000000000, 0.0000000000000000, -0.0006892100000000 ] - [ -0.0008710000000000, 0.0000000000000000, -0.0006892100000000 ] - [ 0.0000000000000000, 0.0008710000000000, -0.0006892100000000 ] - [ 0.0003317300000000, 0.0003317300000000, -0.0022374100000000 ] - [ -0.0003317300000000, 0.0003317300000000, -0.0022374100000000 ] - [ 0.0000000000000000, -0.0008710000000000, -0.0006892100000000 ] - [ 0.0003317300000000, -0.0003317300000000, -0.0022374100000000 ] - [ -0.0003317300000000, -0.0003317300000000, -0.0022374100000000 ] - [ 0.0000000000000000, 0.0082654800000000, -0.0031586700000000 ] - [ 0.0006560000000000, 0.0011542900000000, -0.0004062700000000 ] - [ -0.0006560000000000, 0.0011542900000000, -0.0004062700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003483200000000 ] - [ 0.0001941400000000, 0.0000000000000000, -0.0002670700000000 ] - [ -0.0001941400000000, 0.0000000000000000, -0.0002670700000000 ] - [ 0.0000000000000000, -0.0082654800000000, -0.0031586700000000 ] - [ 0.0006560000000000, -0.0011542900000000, -0.0004062700000000 ] - [ -0.0006560000000000, -0.0011542900000000, -0.0004062700000000 ] - [ 0.0082654800000000, 0.0000000000000000, -0.0031586700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003483200000000 ] - [ -0.0082654800000000, 0.0000000000000000, -0.0031586700000000 ] - [ 0.0011542900000000, 0.0006560000000000, -0.0004062700000000 ] - [ 0.0000000000000000, 0.0001941400000000, -0.0002670700000000 ] - [ -0.0011542900000000, 0.0006560000000000, -0.0004062700000000 ] - [ 0.0011542900000000, -0.0006560000000000, -0.0004062700000000 ] - [ 0.0000000000000000, -0.0001941400000000, -0.0002670700000000 ] - [ -0.0011542900000000, -0.0006560000000000, -0.0004062700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0399322800000000 ] - [ 0.0010785900000000, 0.0000000000000000, 0.0003559900000000 ] - [ -0.0010785900000000, 0.0000000000000000, 0.0003559900000000 ] - [ 0.0000000000000000, 0.0010785900000000, 0.0003559900000000 ] - [ 0.0006268100000000, 0.0006268100000000, -0.0008323400000000 ] - [ -0.0006268100000000, 0.0006268100000000, -0.0008323400000000 ] - [ 0.0000000000000000, -0.0010785900000000, 0.0003559900000000 ] - [ 0.0006268100000000, -0.0006268100000000, -0.0008323400000000 ] - [ -0.0006268100000000, -0.0006268100000000, -0.0008323400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0127989700000000 ] - [ 0.0008073100000000, 0.0000000000000000, -0.0017229800000000 ] - [ -0.0008073100000000, 0.0000000000000000, -0.0017229800000000 ] - [ 0.0000000000000000, 0.0008073100000000, -0.0017229800000000 ] - [ 0.0001865500000000, 0.0001865500000000, -0.0005620900000000 ] - [ -0.0001865500000000, 0.0001865500000000, -0.0005620900000000 ] - [ 0.0000000000000000, -0.0008073100000000, -0.0017229800000000 ] - [ 0.0001865500000000, -0.0001865500000000, -0.0005620900000000 ] - [ -0.0001865500000000, -0.0001865500000000, -0.0005620900000000 ] - [ 0.0000000000000000, -0.0180730500000000, 0.0254235100000000 ] - [ 0.0007674000000000, 0.0007226600000000, -0.0005804900000000 ] - [ -0.0007674000000000, 0.0007226600000000, -0.0005804900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014199400000000 ] - [ 0.0002043600000000, 0.0000000000000000, -0.0012443500000000 ] - [ -0.0002043600000000, 0.0000000000000000, -0.0012443500000000 ] - [ 0.0000000000000000, 0.0180730500000000, 0.0254235100000000 ] - [ 0.0007674000000000, -0.0007226600000000, -0.0005804900000000 ] - [ -0.0007674000000000, -0.0007226600000000, -0.0005804900000000 ] - [ -0.0180730500000000, 0.0000000000000000, 0.0254235100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014199400000000 ] - [ 0.0180730500000000, 0.0000000000000000, 0.0254235100000000 ] - [ 0.0007226600000000, 0.0007674000000000, -0.0005804900000000 ] - [ 0.0000000000000000, 0.0002043600000000, -0.0012443500000000 ] - [ -0.0007226600000000, 0.0007674000000000, -0.0005804900000000 ] - [ 0.0007226600000000, -0.0007674000000000, -0.0005804900000000 ] - [ 0.0000000000000000, -0.0002043600000000, -0.0012443500000000 ] - [ -0.0007226600000000, -0.0007674000000000, -0.0005804900000000 ] - [ 0.0000000000000000, -0.0010534100000000, -0.0002795000000000 ] - [ -0.0000510900000000, -0.0003083200000000, 0.0006802500000000 ] - [ 0.0000510900000000, -0.0003083200000000, 0.0006802500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006433900000000 ] - [ -0.0000036700000000, 0.0000000000000000, 0.0010019800000000 ] - [ 0.0000036700000000, 0.0000000000000000, 0.0010019800000000 ] - [ 0.0000000000000000, 0.0010534100000000, -0.0002795000000000 ] - [ -0.0000510900000000, 0.0003083200000000, 0.0006802500000000 ] - [ 0.0000510900000000, 0.0003083200000000, 0.0006802500000000 ] - [ -0.0010534100000000, 0.0000000000000000, -0.0002795000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006433900000000 ] - [ 0.0010534100000000, 0.0000000000000000, -0.0002795000000000 ] - [ -0.0003083200000000, -0.0000510900000000, 0.0006802500000000 ] - [ 0.0000000000000000, -0.0000036700000000, 0.0010019800000000 ] - [ 0.0003083200000000, -0.0000510900000000, 0.0006802500000000 ] - [ -0.0003083200000000, 0.0000510900000000, 0.0006802500000000 ] - [ 0.0000000000000000, 0.0000036700000000, 0.0010019800000000 ] - [ 0.0003083200000000, 0.0000510900000000, 0.0006802500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3754483200000000 ] - [ -0.0008922700000000, 0.0000000000000000, 0.0049778400000000 ] - [ 0.0008922700000000, 0.0000000000000000, 0.0049778400000000 ] - [ 0.0000000000000000, -0.0008922700000000, 0.0049778400000000 ] - [ -0.0005698100000000, -0.0005698100000000, 0.0025501500000000 ] - [ 0.0005698100000000, -0.0005698100000000, 0.0025501500000000 ] - [ 0.0000000000000000, 0.0008922700000000, 0.0049778400000000 ] - [ -0.0005698100000000, 0.0005698100000000, 0.0025501500000000 ] - [ 0.0005698100000000, 0.0005698100000000, 0.0025501500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0117187700000000 ] - [ -0.0010720400000000, 0.0000000000000000, -0.0029828800000000 ] - [ 0.0010720400000000, 0.0000000000000000, -0.0029828800000000 ] - [ 0.0000000000000000, -0.0010720400000000, -0.0029828800000000 ] - [ -0.0007419900000000, -0.0007419900000000, -0.0020380400000000 ] - [ 0.0007419900000000, -0.0007419900000000, -0.0020380400000000 ] - [ 0.0000000000000000, 0.0010720400000000, -0.0029828800000000 ] - [ -0.0007419900000000, 0.0007419900000000, -0.0020380400000000 ] - [ 0.0007419900000000, 0.0007419900000000, -0.0020380400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0052616500000000, -0.0052616500000000, -0.0041578300000000 ] - [ 0.0000000000000000, -0.0001776800000000, 0.0002317300000000 ] - [ 0.0052616500000000, -0.0052616500000000, -0.0041578300000000 ] - [ -0.0001776800000000, 0.0000000000000000, 0.0002317300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002362400000000 ] - [ 0.0001776800000000, 0.0000000000000000, 0.0002317300000000 ] - [ -0.0052616500000000, 0.0052616500000000, -0.0041578300000000 ] - [ 0.0000000000000000, 0.0001776800000000, 0.0002317300000000 ] - [ 0.0052616500000000, 0.0052616500000000, -0.0041578300000000 ] - [ 0.0099464300000000, 0.0099464300000000, -0.0028805100000000 ] - [ 0.0000000000000000, 0.0002928200000000, 0.0013033200000000 ] - [ -0.0099464300000000, 0.0099464300000000, -0.0028805100000000 ] - [ 0.0002928200000000, 0.0000000000000000, 0.0013033200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011296900000000 ] - [ -0.0002928200000000, 0.0000000000000000, 0.0013033200000000 ] - [ 0.0099464300000000, -0.0099464300000000, -0.0028805100000000 ] - [ 0.0000000000000000, -0.0002928200000000, 0.0013033200000000 ] - [ -0.0099464300000000, -0.0099464300000000, -0.0028805100000000 ] - [ 0.0009224600000000, 0.0009224600000000, -0.0032004400000000 ] - [ 0.0000000000000000, 0.0002661300000000, -0.0020391600000000 ] - [ -0.0009224600000000, 0.0009224600000000, -0.0032004400000000 ] - [ 0.0002661300000000, 0.0000000000000000, -0.0020391600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017253900000000 ] - [ -0.0002661300000000, 0.0000000000000000, -0.0020391600000000 ] - [ 0.0009224600000000, -0.0009224600000000, -0.0032004400000000 ] - [ 0.0000000000000000, -0.0002661300000000, -0.0020391600000000 ] - [ -0.0009224600000000, -0.0009224600000000, -0.0032004400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0409359000000000 ] - [ 0.0059998700000000, 0.0000000000000000, -0.0015698100000000 ] - [ -0.0059998700000000, 0.0000000000000000, -0.0015698100000000 ] - [ 0.0000000000000000, 0.0059998700000000, -0.0015698100000000 ] - [ 0.0010523100000000, 0.0010523100000000, -0.0013163700000000 ] - [ -0.0010523100000000, 0.0010523100000000, -0.0013163700000000 ] - [ 0.0000000000000000, -0.0059998700000000, -0.0015698100000000 ] - [ 0.0010523100000000, -0.0010523100000000, -0.0013163700000000 ] - [ -0.0010523100000000, -0.0010523100000000, -0.0013163700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4792866500000000 ] - [ 0.0032712900000000, 0.0000000000000000, 0.0095436700000000 ] - [ -0.0032712900000000, 0.0000000000000000, 0.0095436700000000 ] - [ 0.0000000000000000, 0.0032712900000000, 0.0095436700000000 ] - [ 0.0002996500000000, 0.0002996500000000, 0.0083296400000000 ] - [ -0.0002996500000000, 0.0002996500000000, 0.0083296400000000 ] - [ 0.0000000000000000, -0.0032712900000000, 0.0095436700000000 ] - [ 0.0002996500000000, -0.0002996500000000, 0.0083296400000000 ] - [ -0.0002996500000000, -0.0002996500000000, 0.0083296400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0186313000000000 ] - [ -0.0008572200000000, 0.0000000000000000, -0.0094895000000000 ] - [ 0.0008572200000000, 0.0000000000000000, -0.0094895000000000 ] - [ 0.0000000000000000, -0.0008572200000000, -0.0094895000000000 ] - [ -0.0003244800000000, -0.0003244800000000, -0.0079405000000000 ] - [ 0.0003244800000000, -0.0003244800000000, -0.0079405000000000 ] - [ 0.0000000000000000, 0.0008572200000000, -0.0094895000000000 ] - [ -0.0003244800000000, 0.0003244800000000, -0.0079405000000000 ] - [ 0.0003244800000000, 0.0003244800000000, -0.0079405000000000 ] - [ 0.0000000000000000, -0.0083611700000000, 0.0031947300000000 ] - [ -0.0006618200000000, -0.0011673800000000, 0.0003959700000000 ] - [ 0.0006618200000000, -0.0011673800000000, 0.0003959700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003385200000000 ] - [ -0.0001951900000000, 0.0000000000000000, 0.0002581500000000 ] - [ 0.0001951900000000, 0.0000000000000000, 0.0002581500000000 ] - [ 0.0000000000000000, 0.0083611700000000, 0.0031947300000000 ] - [ -0.0006618200000000, 0.0011673800000000, 0.0003959700000000 ] - [ 0.0006618200000000, 0.0011673800000000, 0.0003959700000000 ] - [ -0.0083611700000000, 0.0000000000000000, 0.0031947300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003385200000000 ] - [ 0.0083611700000000, 0.0000000000000000, 0.0031947300000000 ] - [ -0.0011673800000000, -0.0006618200000000, 0.0003959700000000 ] - [ 0.0000000000000000, -0.0001951900000000, 0.0002581500000000 ] - [ 0.0011673800000000, -0.0006618200000000, 0.0003959700000000 ] - [ -0.0011673800000000, 0.0006618200000000, 0.0003959700000000 ] - [ 0.0000000000000000, 0.0001951900000000, 0.0002581500000000 ] - [ 0.0011673800000000, 0.0006618200000000, 0.0003959700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0377508400000000 ] - [ -0.0011037200000000, 0.0000000000000000, -0.0025662900000000 ] - [ 0.0011037200000000, 0.0000000000000000, -0.0025662900000000 ] - [ 0.0000000000000000, -0.0011037200000000, -0.0025662900000000 ] - [ -0.0006309100000000, -0.0006309100000000, -0.0013668900000000 ] - [ 0.0006309100000000, -0.0006309100000000, -0.0013668900000000 ] - [ 0.0000000000000000, 0.0011037200000000, -0.0025662900000000 ] - [ -0.0006309100000000, 0.0006309100000000, -0.0013668900000000 ] - [ 0.0006309100000000, 0.0006309100000000, -0.0013668900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0149946500000000 ] - [ -0.0008209100000000, 0.0000000000000000, 0.0038828100000000 ] - [ 0.0008209100000000, 0.0000000000000000, 0.0038828100000000 ] - [ 0.0000000000000000, -0.0008209100000000, 0.0038828100000000 ] - [ -0.0001893000000000, -0.0001893000000000, 0.0027149200000000 ] - [ 0.0001893000000000, -0.0001893000000000, 0.0027149200000000 ] - [ 0.0000000000000000, 0.0008209100000000, 0.0038828100000000 ] - [ -0.0001893000000000, 0.0001893000000000, 0.0027149200000000 ] - [ 0.0001893000000000, 0.0001893000000000, 0.0027149200000000 ] - [ 0.0000000000000000, 0.0182864500000000, -0.0286503900000000 ] - [ -0.0007526600000000, -0.0006683200000000, -0.0030490300000000 ] - [ 0.0007526600000000, -0.0006683200000000, -0.0030490300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022510100000000 ] - [ -0.0001974000000000, 0.0000000000000000, -0.0023772100000000 ] - [ 0.0001974000000000, 0.0000000000000000, -0.0023772100000000 ] - [ 0.0000000000000000, -0.0182864500000000, -0.0286503900000000 ] - [ -0.0007526600000000, 0.0006683200000000, -0.0030490300000000 ] - [ 0.0007526600000000, 0.0006683200000000, -0.0030490300000000 ] - [ 0.0182864500000000, 0.0000000000000000, -0.0286503900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022510100000000 ] - [ -0.0182864500000000, 0.0000000000000000, -0.0286503900000000 ] - [ -0.0006683200000000, -0.0007526600000000, -0.0030490300000000 ] - [ 0.0000000000000000, -0.0001974000000000, -0.0023772100000000 ] - [ 0.0006683200000000, -0.0007526600000000, -0.0030490300000000 ] - [ -0.0006683200000000, 0.0007526600000000, -0.0030490300000000 ] - [ 0.0000000000000000, 0.0001974000000000, -0.0023772100000000 ] - [ 0.0006683200000000, 0.0007526600000000, -0.0030490300000000 ] - [ 0.0000000000000000, 0.0010367500000000, 0.0038913100000000 ] - [ 0.0000474300000000, 0.0003010600000000, 0.0029328800000000 ] - [ -0.0000474300000000, 0.0003010600000000, 0.0029328800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029694800000000 ] - [ 0.0000022100000000, 0.0000000000000000, 0.0026095900000000 ] - [ -0.0000022100000000, 0.0000000000000000, 0.0026095900000000 ] - [ 0.0000000000000000, -0.0010367500000000, 0.0038913100000000 ] - [ 0.0000474300000000, -0.0003010600000000, 0.0029328800000000 ] - [ -0.0000474300000000, -0.0003010600000000, 0.0029328800000000 ] - [ 0.0010367500000000, 0.0000000000000000, 0.0038913100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029694800000000 ] - [ -0.0010367500000000, 0.0000000000000000, 0.0038913100000000 ] - [ 0.0003010600000000, 0.0000474300000000, 0.0029328800000000 ] - [ 0.0000000000000000, 0.0000022100000000, 0.0026095900000000 ] - [ -0.0003010600000000, 0.0000474300000000, 0.0029328800000000 ] - [ 0.0003010600000000, -0.0000474300000000, 0.0029328800000000 ] - [ 0.0000000000000000, -0.0000022100000000, 0.0026095900000000 ] - [ -0.0003010600000000, -0.0000474300000000, 0.0029328800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3518237300000000 ] - [ 0.0008659900000000, 0.0000000000000000, -0.0045183400000000 ] - [ -0.0008659900000000, 0.0000000000000000, -0.0045183400000000 ] - [ 0.0000000000000000, 0.0008659900000000, -0.0045183400000000 ] - [ 0.0005672100000000, 0.0005672100000000, -0.0021470400000000 ] - [ -0.0005672100000000, 0.0005672100000000, -0.0021470400000000 ] - [ 0.0000000000000000, -0.0008659900000000, -0.0045183400000000 ] - [ 0.0005672100000000, -0.0005672100000000, -0.0021470400000000 ] - [ -0.0005672100000000, -0.0005672100000000, -0.0021470400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0112603000000000 ] - [ 0.0010631800000000, 0.0000000000000000, 0.0026153500000000 ] - [ -0.0010631800000000, 0.0000000000000000, 0.0026153500000000 ] - [ 0.0000000000000000, 0.0010631800000000, 0.0026153500000000 ] - [ 0.0007371500000000, 0.0007371500000000, 0.0016714000000000 ] - [ -0.0007371500000000, 0.0007371500000000, 0.0016714000000000 ] - [ 0.0000000000000000, -0.0010631800000000, 0.0026153500000000 ] - [ 0.0007371500000000, -0.0007371500000000, 0.0016714000000000 ] - [ -0.0007371500000000, -0.0007371500000000, 0.0016714000000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000889900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001797600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000850900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000598000000000, -0.0000244600000000, 0.0000000000000000 ] - [ -0.0001173600000000, -0.0000009400000000, 0.0000000000000000 ] - [ 0.0000567200000000, 0.0000233700000000, 0.0000000000000000 ] - [ 0.0000598000000000, 0.0000244600000000, 0.0000000000000000 ] - [ -0.0001173600000000, 0.0000009400000000, 0.0000000000000000 ] - [ 0.0000567200000000, -0.0000233700000000, 0.0000000000000000 ] - [ -0.0005040000000000, 0.0000000000000000, -0.0033850400000000 ] - [ -0.0015249400000000, 0.0000000000000000, 0.0004404000000000 ] - [ -0.0005846000000000, 0.0000000000000000, 0.0043415700000000 ] - [ 0.0004756100000000, -0.0007025900000000, -0.0003063600000000 ] - [ -0.0008335800000000, -0.0000003500000000, 0.0004422700000000 ] - [ 0.0004481100000000, 0.0006974600000000, 0.0012088100000000 ] - [ 0.0004756100000000, 0.0007025900000000, -0.0003063600000000 ] - [ -0.0008335800000000, 0.0000003500000000, 0.0004422700000000 ] - [ 0.0004481100000000, -0.0006974600000000, 0.0012088100000000 ] - [ -0.0005040000000000, 0.0000000000000000, 0.0033850400000000 ] - [ -0.0015249400000000, 0.0000000000000000, -0.0004404000000000 ] - [ -0.0005846000000000, 0.0000000000000000, -0.0043415700000000 ] - [ 0.0004756100000000, -0.0007025900000000, 0.0003063600000000 ] - [ -0.0008335800000000, -0.0000003500000000, -0.0004422700000000 ] - [ 0.0004481100000000, 0.0006974600000000, -0.0012088100000000 ] - [ 0.0004756100000000, 0.0007025900000000, 0.0003063600000000 ] - [ -0.0008335800000000, 0.0000003500000000, -0.0004422700000000 ] - [ 0.0004481100000000, -0.0006974600000000, -0.0012088100000000 ] - [ 0.0123476500000000, 0.0003203500000000, 0.0000000000000000 ] - [ -0.0099566100000000, 0.0016849200000000, 0.0000000000000000 ] - [ -0.0099002100000000, -0.0016476800000000, 0.0000000000000000 ] - [ 0.0123476500000000, -0.0003203500000000, 0.0000000000000000 ] - [ -0.0099566100000000, -0.0016849200000000, 0.0000000000000000 ] - [ -0.0099002100000000, 0.0016476800000000, 0.0000000000000000 ] - [ 0.0011562000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012923200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013411200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014880500000000, 0.0000044600000000, 0.0050995400000000 ] - [ -0.0007534700000000, 0.0007640800000000, 0.0044258700000000 ] - [ -0.0007479900000000, -0.0007512600000000, 0.0057455700000000 ] - [ 0.0014880500000000, -0.0000044600000000, 0.0050995400000000 ] - [ -0.0007534700000000, -0.0007640800000000, 0.0044258700000000 ] - [ -0.0007479900000000, 0.0007512600000000, 0.0057455700000000 ] - [ 0.0005664400000000, 0.0000000000000000, 0.0050971500000000 ] - [ -0.0002856100000000, 0.0000000000000000, 0.0048935700000000 ] - [ -0.0002944100000000, 0.0000000000000000, 0.0052804400000000 ] - [ 0.0014880500000000, 0.0000044600000000, -0.0050995400000000 ] - [ -0.0007534700000000, 0.0007640800000000, -0.0044258700000000 ] - [ -0.0007479900000000, -0.0007512600000000, -0.0057455700000000 ] - [ 0.0014880500000000, -0.0000044600000000, -0.0050995400000000 ] - [ -0.0007534700000000, -0.0007640800000000, -0.0044258700000000 ] - [ -0.0007479900000000, 0.0007512600000000, -0.0057455700000000 ] - [ 0.0005664400000000, 0.0000000000000000, -0.0050971500000000 ] - [ -0.0002856100000000, 0.0000000000000000, -0.0048935700000000 ] - [ -0.0002944100000000, 0.0000000000000000, -0.0052804400000000 ] - [ -0.0387955600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018310600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018272700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0031707700000000, -0.0001108700000000, 0.0000000000000000 ] - [ 0.0013913600000000, 0.0023482800000000, 0.0000000000000000 ] - [ 0.0013823200000000, -0.0023060500000000, 0.0000000000000000 ] - [ 0.0031707700000000, 0.0001108700000000, 0.0000000000000000 ] - [ 0.0013913600000000, -0.0023482800000000, 0.0000000000000000 ] - [ 0.0013823200000000, 0.0023060500000000, 0.0000000000000000 ] - [ 0.0103367100000000, -0.0120983400000000, 0.0000000000000000 ] - [ 0.0045994100000000, -0.0000064600000000, 0.0000000000000000 ] - [ 0.0102319500000000, 0.0118963600000000, 0.0000000000000000 ] - [ 0.0103367100000000, 0.0120983400000000, 0.0000000000000000 ] - [ 0.0045994100000000, 0.0000064600000000, 0.0000000000000000 ] - [ 0.0102319500000000, -0.0118963600000000, 0.0000000000000000 ] - [ -0.0006210000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023334900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005567200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0042546900000000, 0.0000281300000000, -0.0011377200000000 ] - [ 0.0010459500000000, -0.0004751400000000, -0.0003282800000000 ] - [ 0.0010456500000000, 0.0004704500000000, -0.0018446300000000 ] - [ -0.0042546900000000, -0.0000281300000000, -0.0011377200000000 ] - [ 0.0010459500000000, 0.0004751400000000, -0.0003282800000000 ] - [ 0.0010456500000000, -0.0004704500000000, -0.0018446300000000 ] - [ -0.0005306300000000, 0.0000000000000000, -0.0011079700000000 ] - [ 0.0001671900000000, 0.0000000000000000, -0.0007294600000000 ] - [ 0.0001743700000000, 0.0000000000000000, -0.0014464200000000 ] - [ -0.0042546900000000, 0.0000281300000000, 0.0011377200000000 ] - [ 0.0010459500000000, -0.0004751400000000, 0.0003282800000000 ] - [ 0.0010456500000000, 0.0004704500000000, 0.0018446300000000 ] - [ -0.0042546900000000, -0.0000281300000000, 0.0011377200000000 ] - [ 0.0010459500000000, 0.0004751400000000, 0.0003282800000000 ] - [ 0.0010456500000000, -0.0004704500000000, 0.0018446300000000 ] - [ -0.0005306300000000, 0.0000000000000000, 0.0011079700000000 ] - [ 0.0001671900000000, 0.0000000000000000, 0.0007294600000000 ] - [ 0.0001743700000000, 0.0000000000000000, 0.0014464200000000 ] - [ -0.0010646400000000, 0.0000000000000000, -0.0018035600000000 ] - [ 0.0010911400000000, 0.0000000000000000, -0.0007897100000000 ] - [ 0.0010853300000000, 0.0000000000000000, -0.0028029600000000 ] - [ -0.0002989300000000, -0.0000002100000000, -0.0018074600000000 ] - [ 0.0001649600000000, 0.0002598700000000, -0.0017288400000000 ] - [ 0.0001699200000000, -0.0002489400000000, -0.0018757600000000 ] - [ -0.0002989300000000, 0.0000002100000000, -0.0018074600000000 ] - [ 0.0001649600000000, -0.0002598700000000, -0.0017288400000000 ] - [ 0.0001699200000000, 0.0002489400000000, -0.0018757600000000 ] - [ -0.0005146300000000, -0.0004836900000000, -0.0011935200000000 ] - [ 0.0010035700000000, -0.0000005900000000, -0.0018006700000000 ] - [ -0.0005012400000000, 0.0004766700000000, -0.0024066200000000 ] - [ -0.0005146300000000, 0.0004836900000000, -0.0011935200000000 ] - [ 0.0010035700000000, 0.0000005900000000, -0.0018006700000000 ] - [ -0.0005012400000000, -0.0004766700000000, -0.0024066200000000 ] - [ -0.0002269300000000, 0.0000000000000000, -0.0016007200000000 ] - [ 0.0004683700000000, 0.0000000000000000, -0.0017997600000000 ] - [ -0.0002219100000000, 0.0000000000000000, -0.0020048200000000 ] - [ -0.0010646400000000, 0.0000000000000000, 0.0018035600000000 ] - [ 0.0010911400000000, 0.0000000000000000, 0.0007897100000000 ] - [ 0.0010853300000000, 0.0000000000000000, 0.0028029600000000 ] - [ -0.0002989300000000, -0.0000002100000000, 0.0018074600000000 ] - [ 0.0001649600000000, 0.0002598700000000, 0.0017288400000000 ] - [ 0.0001699200000000, -0.0002489400000000, 0.0018757600000000 ] - [ -0.0002989300000000, 0.0000002100000000, 0.0018074600000000 ] - [ 0.0001649600000000, -0.0002598700000000, 0.0017288400000000 ] - [ 0.0001699200000000, 0.0002489400000000, 0.0018757600000000 ] - [ -0.0005146300000000, -0.0004836900000000, 0.0011935200000000 ] - [ 0.0010035700000000, -0.0000005900000000, 0.0018006700000000 ] - [ -0.0005012400000000, 0.0004766700000000, 0.0024066200000000 ] - [ -0.0005146300000000, 0.0004836900000000, 0.0011935200000000 ] - [ 0.0010035700000000, 0.0000005900000000, 0.0018006700000000 ] - [ -0.0005012400000000, -0.0004766700000000, 0.0024066200000000 ] - [ -0.0002269300000000, 0.0000000000000000, 0.0016007200000000 ] - [ 0.0004683700000000, 0.0000000000000000, 0.0017997600000000 ] - [ -0.0002219100000000, 0.0000000000000000, 0.0020048200000000 ] - [ -0.0001385000000000, -0.0000005800000000, 0.0001915900000000 ] - [ 0.0000534100000000, -0.0000467800000000, 0.0004375700000000 ] - [ 0.0000555900000000, 0.0000466700000000, -0.0000421700000000 ] - [ -0.0001385000000000, 0.0000005800000000, 0.0001915900000000 ] - [ 0.0000534100000000, 0.0000467800000000, 0.0004375700000000 ] - [ 0.0000555900000000, -0.0000466700000000, -0.0000421700000000 ] - [ -0.0000726400000000, 0.0000000000000000, 0.0001899000000000 ] - [ 0.0000353800000000, 0.0000000000000000, 0.0002796500000000 ] - [ 0.0000361900000000, 0.0000000000000000, 0.0000968700000000 ] - [ -0.0001385000000000, -0.0000005800000000, -0.0001915900000000 ] - [ 0.0000534100000000, -0.0000467800000000, -0.0004375700000000 ] - [ 0.0000555900000000, 0.0000466700000000, 0.0000421700000000 ] - [ -0.0001385000000000, 0.0000005800000000, -0.0001915900000000 ] - [ 0.0000534100000000, 0.0000467800000000, -0.0004375700000000 ] - [ 0.0000555900000000, -0.0000466700000000, 0.0000421700000000 ] - [ -0.0000726400000000, 0.0000000000000000, -0.0001899000000000 ] - [ 0.0000353800000000, 0.0000000000000000, -0.0002796500000000 ] - [ 0.0000361900000000, 0.0000000000000000, -0.0000968700000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000017500000000, 0.0005214800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003189500000000, 0.0000000000000000 ] - [ 0.0000017500000000, 0.0005214800000000, 0.0000000000000000 ] - [ -0.0001120900000000, -0.0002598800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001576400000000, 0.0000000000000000 ] - [ 0.0001120900000000, -0.0002598800000000, 0.0000000000000000 ] - [ 0.0001093200000000, -0.0002628900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001617200000000, 0.0000000000000000 ] - [ -0.0001093200000000, -0.0002628900000000, 0.0000000000000000 ] - [ 0.0000784900000000, 0.0103494200000000, 0.0005435800000000 ] - [ 0.0000000000000000, 0.0021269000000000, 0.0004394400000000 ] - [ -0.0000784900000000, 0.0103494200000000, 0.0005435800000000 ] - [ -0.0030936500000000, -0.0040769000000000, -0.0026401700000000 ] - [ 0.0000000000000000, -0.0010706000000000, -0.0002152900000000 ] - [ 0.0030936500000000, -0.0040769000000000, -0.0026401700000000 ] - [ 0.0030683000000000, -0.0040904500000000, 0.0035104100000000 ] - [ 0.0000000000000000, -0.0010811600000000, 0.0010964500000000 ] - [ -0.0030683000000000, -0.0040904500000000, 0.0035104100000000 ] - [ 0.0000784900000000, 0.0103494200000000, -0.0005435800000000 ] - [ 0.0000000000000000, 0.0021269000000000, -0.0004394400000000 ] - [ -0.0000784900000000, 0.0103494200000000, -0.0005435800000000 ] - [ -0.0030936500000000, -0.0040769000000000, 0.0026401700000000 ] - [ 0.0000000000000000, -0.0010706000000000, 0.0002152900000000 ] - [ 0.0030936500000000, -0.0040769000000000, 0.0026401700000000 ] - [ 0.0030683000000000, -0.0040904500000000, -0.0035104100000000 ] - [ 0.0000000000000000, -0.0010811600000000, -0.0010964500000000 ] - [ -0.0030683000000000, -0.0040904500000000, -0.0035104100000000 ] - [ 0.0000000000000000, 0.0361315100000000, 0.0000000000000000 ] - [ 0.0195572000000000, 0.0041546400000000, 0.0000000000000000 ] - [ -0.0195572000000000, 0.0041546400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0430985400000000, 0.0000000000000000 ] - [ -0.0195968100000000, 0.0041869300000000, 0.0000000000000000 ] - [ 0.0195968100000000, 0.0041869300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0419105200000000, 0.0000000000000000 ] - [ -0.0000261900000000, -0.0097245100000000, 0.0000000000000000 ] - [ 0.0000261900000000, -0.0097245100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0025168300000000, 0.0133776000000000 ] - [ 0.0010490500000000, 0.0010495400000000, 0.0062470700000000 ] - [ -0.0010490500000000, 0.0010495400000000, 0.0062470700000000 ] - [ 0.0000000000000000, 0.0025636100000000, -0.0032453400000000 ] - [ -0.0010541000000000, 0.0010915900000000, 0.0039191300000000 ] - [ 0.0010541000000000, 0.0010915900000000, 0.0039191300000000 ] - [ 0.0000000000000000, -0.0050609600000000, 0.0050725800000000 ] - [ -0.0000030500000000, -0.0021313500000000, 0.0050777900000000 ] - [ 0.0000030500000000, -0.0021313500000000, 0.0050777900000000 ] - [ 0.0000000000000000, 0.0025168300000000, -0.0133776000000000 ] - [ 0.0010490500000000, 0.0010495400000000, -0.0062470700000000 ] - [ -0.0010490500000000, 0.0010495400000000, -0.0062470700000000 ] - [ 0.0000000000000000, 0.0025636100000000, 0.0032453400000000 ] - [ -0.0010541000000000, 0.0010915900000000, -0.0039191300000000 ] - [ 0.0010541000000000, 0.0010915900000000, -0.0039191300000000 ] - [ 0.0000000000000000, -0.0050609600000000, -0.0050725800000000 ] - [ -0.0000030500000000, -0.0021313500000000, -0.0050777900000000 ] - [ 0.0000030500000000, -0.0021313500000000, -0.0050777900000000 ] - [ 0.0000000000000000, -0.2675790400000000, 0.0000000000000000 ] - [ -0.0000030900000000, -0.0112126600000000, 0.0000000000000000 ] - [ 0.0000030900000000, -0.0112126600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0557766500000000, 0.0000000000000000 ] - [ 0.0023334900000000, 0.0063339700000000, 0.0000000000000000 ] - [ -0.0023334900000000, 0.0063339700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0551759500000000, 0.0000000000000000 ] - [ -0.0023197600000000, 0.0063423600000000, 0.0000000000000000 ] - [ 0.0023197600000000, 0.0063423600000000, 0.0000000000000000 ] - [ -0.0341461600000000, 0.0103227700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005877600000000, 0.0000000000000000 ] - [ 0.0341461600000000, 0.0103227700000000, 0.0000000000000000 ] - [ 0.0344581000000000, 0.0102413800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005901100000000, 0.0000000000000000 ] - [ -0.0344581000000000, 0.0102413800000000, 0.0000000000000000 ] - [ 0.0000386600000000, 0.0046004400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0023334000000000, 0.0000000000000000 ] - [ -0.0000386600000000, 0.0046004400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0117914700000000, -0.0259417800000000 ] - [ -0.0014931200000000, -0.0009076900000000, -0.0032743800000000 ] - [ 0.0014931200000000, -0.0009076900000000, -0.0032743800000000 ] - [ 0.0000000000000000, 0.0117342800000000, 0.0241428800000000 ] - [ 0.0014837800000000, -0.0009302300000000, 0.0011315400000000 ] - [ -0.0014837800000000, -0.0009302300000000, 0.0011315400000000 ] - [ 0.0000000000000000, 0.0050632200000000, -0.0010568800000000 ] - [ 0.0000044000000000, 0.0019386900000000, -0.0010792100000000 ] - [ -0.0000044000000000, 0.0019386900000000, -0.0010792100000000 ] - [ 0.0000000000000000, 0.0117914700000000, 0.0259417800000000 ] - [ -0.0014931200000000, -0.0009076900000000, 0.0032743800000000 ] - [ 0.0014931200000000, -0.0009076900000000, 0.0032743800000000 ] - [ 0.0000000000000000, 0.0117342800000000, -0.0241428800000000 ] - [ 0.0014837800000000, -0.0009302300000000, -0.0011315400000000 ] - [ -0.0014837800000000, -0.0009302300000000, -0.0011315400000000 ] - [ 0.0000000000000000, 0.0050632200000000, 0.0010568800000000 ] - [ 0.0000044000000000, 0.0019386900000000, 0.0010792100000000 ] - [ -0.0000044000000000, 0.0019386900000000, 0.0010792100000000 ] - [ 0.0000000000000000, -0.0052728100000000, -0.0018118200000000 ] - [ -0.0000170600000000, -0.0018463400000000, -0.0018211700000000 ] - [ 0.0000170600000000, -0.0018463400000000, -0.0018211700000000 ] - [ 0.0000000000000000, 0.0029879400000000, 0.0005638200000000 ] - [ 0.0003977300000000, 0.0008953400000000, -0.0010750900000000 ] - [ -0.0003977300000000, 0.0008953400000000, -0.0010750900000000 ] - [ 0.0000000000000000, 0.0030002300000000, -0.0041534200000000 ] - [ -0.0003959800000000, 0.0009142900000000, -0.0025252400000000 ] - [ 0.0003959800000000, 0.0009142900000000, -0.0025252400000000 ] - [ -0.0014170400000000, -0.0007302500000000, -0.0029970000000000 ] - [ 0.0000000000000000, -0.0003093900000000, -0.0020537100000000 ] - [ 0.0014170400000000, -0.0007302500000000, -0.0029970000000000 ] - [ 0.0014301300000000, -0.0007508500000000, -0.0006150000000000 ] - [ 0.0000000000000000, -0.0003167400000000, -0.0015522000000000 ] - [ -0.0014301300000000, -0.0007508500000000, -0.0006150000000000 ] - [ 0.0000045200000000, 0.0014316500000000, -0.0018000200000000 ] - [ 0.0000000000000000, 0.0006224500000000, -0.0018022600000000 ] - [ -0.0000045200000000, 0.0014316500000000, -0.0018000200000000 ] - [ 0.0000000000000000, -0.0052728100000000, 0.0018118200000000 ] - [ -0.0000170600000000, -0.0018463400000000, 0.0018211700000000 ] - [ 0.0000170600000000, -0.0018463400000000, 0.0018211700000000 ] - [ 0.0000000000000000, 0.0029879400000000, -0.0005638200000000 ] - [ 0.0003977300000000, 0.0008953400000000, 0.0010750900000000 ] - [ -0.0003977300000000, 0.0008953400000000, 0.0010750900000000 ] - [ 0.0000000000000000, 0.0030002300000000, 0.0041534200000000 ] - [ -0.0003959800000000, 0.0009142900000000, 0.0025252400000000 ] - [ 0.0003959800000000, 0.0009142900000000, 0.0025252400000000 ] - [ -0.0014170400000000, -0.0007302500000000, 0.0029970000000000 ] - [ 0.0000000000000000, -0.0003093900000000, 0.0020537100000000 ] - [ 0.0014170400000000, -0.0007302500000000, 0.0029970000000000 ] - [ 0.0014301300000000, -0.0007508500000000, 0.0006150000000000 ] - [ 0.0000000000000000, -0.0003167400000000, 0.0015522000000000 ] - [ -0.0014301300000000, -0.0007508500000000, 0.0006150000000000 ] - [ 0.0000045200000000, 0.0014316500000000, 0.0018000200000000 ] - [ 0.0000000000000000, 0.0006224500000000, 0.0018022600000000 ] - [ -0.0000045200000000, 0.0014316500000000, 0.0018000200000000 ] - [ 0.0000000000000000, -0.0002072000000000, -0.0015578200000000 ] - [ -0.0001023700000000, -0.0001227300000000, -0.0002665600000000 ] - [ 0.0001023700000000, -0.0001227300000000, -0.0002665600000000 ] - [ 0.0000000000000000, -0.0002080300000000, 0.0019164200000000 ] - [ 0.0001027000000000, -0.0001252000000000, 0.0006085200000000 ] - [ -0.0001027000000000, -0.0001252000000000, 0.0006085200000000 ] - [ 0.0000000000000000, 0.0005372900000000, 0.0001822000000000 ] - [ 0.0000007300000000, 0.0002487600000000, 0.0001802200000000 ] - [ -0.0000007300000000, 0.0002487600000000, 0.0001802200000000 ] - [ 0.0000000000000000, -0.0002072000000000, 0.0015578200000000 ] - [ -0.0001023700000000, -0.0001227300000000, 0.0002665600000000 ] - [ 0.0001023700000000, -0.0001227300000000, 0.0002665600000000 ] - [ 0.0000000000000000, -0.0002080300000000, -0.0019164200000000 ] - [ 0.0001027000000000, -0.0001252000000000, -0.0006085200000000 ] - [ -0.0001027000000000, -0.0001252000000000, -0.0006085200000000 ] - [ 0.0000000000000000, 0.0005372900000000, -0.0001822000000000 ] - [ 0.0000007300000000, 0.0002487600000000, -0.0001802200000000 ] - [ -0.0000007300000000, 0.0002487600000000, -0.0001802200000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000002700000000, 0.0000000000000000, -0.0005728200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004427200000000 ] - [ -0.0000002700000000, 0.0000000000000000, -0.0005728200000000 ] - [ 0.0000003900000000, -0.0000010800000000, -0.0004453300000000 ] - [ 0.0000000000000000, -0.0000004700000000, -0.0003302100000000 ] - [ -0.0000003900000000, -0.0000010800000000, -0.0004453300000000 ] - [ 0.0000003900000000, 0.0000010800000000, -0.0004453300000000 ] - [ 0.0000000000000000, 0.0000004700000000, -0.0003302100000000 ] - [ -0.0000003900000000, 0.0000010800000000, -0.0004453300000000 ] - [ -0.0040952200000000, 0.0000000000000000, -0.0002240500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010858500000000 ] - [ 0.0040952200000000, 0.0000000000000000, -0.0002240500000000 ] - [ -0.0010394600000000, -0.0009782300000000, 0.0009427400000000 ] - [ 0.0000000000000000, -0.0000984600000000, 0.0008602900000000 ] - [ 0.0010394600000000, -0.0009782300000000, 0.0009427400000000 ] - [ -0.0010394600000000, 0.0009782300000000, 0.0009427400000000 ] - [ 0.0000000000000000, 0.0000984600000000, 0.0008602900000000 ] - [ 0.0010394600000000, 0.0009782300000000, 0.0009427400000000 ] - [ 0.0041631900000000, 0.0000000000000000, -0.0012234000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001734700000000 ] - [ -0.0041631900000000, 0.0000000000000000, -0.0012234000000000 ] - [ 0.0010411800000000, 0.0009696200000000, 0.0000165500000000 ] - [ 0.0000000000000000, 0.0000982000000000, -0.0000534300000000 ] - [ -0.0010411800000000, 0.0009696200000000, 0.0000165500000000 ] - [ 0.0010411800000000, -0.0009696200000000, 0.0000165500000000 ] - [ 0.0000000000000000, -0.0000982000000000, -0.0000534300000000 ] - [ -0.0010411800000000, -0.0009696200000000, 0.0000165500000000 ] - [ 0.0000000000000000, 0.0002624500000000, 0.0227647500000000 ] - [ 0.0000217200000000, 0.0000065600000000, 0.0026446000000000 ] - [ -0.0000217200000000, 0.0000065600000000, 0.0026446000000000 ] - [ 0.0000000000000000, -0.0002624500000000, 0.0227647500000000 ] - [ 0.0000217200000000, -0.0000065600000000, 0.0026446000000000 ] - [ -0.0000217200000000, -0.0000065600000000, 0.0026446000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030791800000000 ] - [ 0.0000106700000000, 0.0000000000000000, 0.0016352300000000 ] - [ -0.0000106700000000, 0.0000000000000000, 0.0016352300000000 ] - [ 0.0000000000000000, 0.0010939100000000, 0.0019062800000000 ] - [ -0.0008973400000000, 0.0008881400000000, 0.0046906100000000 ] - [ 0.0008973400000000, 0.0008881400000000, 0.0046906100000000 ] - [ 0.0000000000000000, -0.0010939100000000, 0.0019062800000000 ] - [ -0.0008973400000000, -0.0008881400000000, 0.0046906100000000 ] - [ 0.0008973400000000, -0.0008881400000000, 0.0046906100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047573200000000 ] - [ -0.0003334200000000, 0.0000000000000000, 0.0048299200000000 ] - [ 0.0003334200000000, 0.0000000000000000, 0.0048299200000000 ] - [ 0.0000000000000000, -0.0010845400000000, -0.0082613600000000 ] - [ 0.0008853900000000, -0.0008738400000000, -0.0054918800000000 ] - [ -0.0008853900000000, -0.0008738400000000, -0.0054918800000000 ] - [ 0.0000000000000000, 0.0010845400000000, -0.0082613600000000 ] - [ 0.0008853900000000, 0.0008738400000000, -0.0054918800000000 ] - [ -0.0008853900000000, 0.0008738400000000, -0.0054918800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054438700000000 ] - [ 0.0003420200000000, 0.0000000000000000, -0.0053564500000000 ] - [ -0.0003420200000000, 0.0000000000000000, -0.0053564500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0537933100000000 ] - [ -0.0000004700000000, 0.0000000000000000, -0.0010154400000000 ] - [ 0.0000004700000000, 0.0000000000000000, -0.0010154400000000 ] - [ 0.0000000000000000, -0.0000823300000000, -0.0002194800000000 ] - [ -0.0000037000000000, -0.0000010500000000, -0.0004420400000000 ] - [ 0.0000037000000000, -0.0000010500000000, -0.0004420400000000 ] - [ 0.0000000000000000, 0.0000823300000000, -0.0002194800000000 ] - [ -0.0000037000000000, 0.0000010500000000, -0.0004420400000000 ] - [ 0.0000037000000000, 0.0000010500000000, -0.0004420400000000 ] - [ -0.0000451500000000, 0.0000205900000000, -0.0035140700000000 ] - [ 0.0000000000000000, 0.0000002400000000, -0.0004982000000000 ] - [ 0.0000451500000000, 0.0000205900000000, -0.0035140700000000 ] - [ -0.0000451500000000, -0.0000205900000000, -0.0035140700000000 ] - [ 0.0000000000000000, -0.0000002400000000, -0.0004982000000000 ] - [ 0.0000451500000000, -0.0000205900000000, -0.0035140700000000 ] - [ -0.0000149600000000, 0.0000000000000000, -0.0004981800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003287700000000 ] - [ 0.0000149600000000, 0.0000000000000000, -0.0004981800000000 ] - [ 0.0000000000000000, -0.0140823900000000, 0.0041221500000000 ] - [ 0.0004771900000000, -0.0004457300000000, -0.0023789800000000 ] - [ -0.0004771900000000, -0.0004457300000000, -0.0023789800000000 ] - [ 0.0000000000000000, 0.0140823900000000, 0.0041221500000000 ] - [ 0.0004771900000000, 0.0004457300000000, -0.0023789800000000 ] - [ -0.0004771900000000, 0.0004457300000000, -0.0023789800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021967100000000 ] - [ 0.0002409600000000, 0.0000000000000000, -0.0019372300000000 ] - [ -0.0002409600000000, 0.0000000000000000, -0.0019372300000000 ] - [ 0.0000000000000000, 0.0138733400000000, 0.0062440800000000 ] - [ -0.0004743100000000, 0.0004399300000000, -0.0002007900000000 ] - [ 0.0004743100000000, 0.0004399300000000, -0.0002007900000000 ] - [ 0.0000000000000000, -0.0138733400000000, 0.0062440800000000 ] - [ -0.0004743100000000, -0.0004399300000000, -0.0002007900000000 ] - [ 0.0004743100000000, -0.0004399300000000, -0.0002007900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000038500000000 ] - [ -0.0002415300000000, 0.0000000000000000, 0.0002408800000000 ] - [ 0.0002415300000000, 0.0000000000000000, 0.0002408800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003292500000000 ] - [ 0.0011433700000000, 0.0000000000000000, -0.0008630200000000 ] - [ -0.0011433700000000, 0.0000000000000000, -0.0008630200000000 ] - [ 0.0000000000000000, 0.0011881600000000, -0.0012448900000000 ] - [ 0.0001821900000000, 0.0003621300000000, -0.0018546100000000 ] - [ -0.0001821900000000, 0.0003621300000000, -0.0018546100000000 ] - [ 0.0000000000000000, -0.0011881600000000, -0.0012448900000000 ] - [ 0.0001821900000000, -0.0003621300000000, -0.0018546100000000 ] - [ -0.0001821900000000, -0.0003621300000000, -0.0018546100000000 ] - [ 0.0007659600000000, -0.0004967000000000, -0.0012492400000000 ] - [ 0.0000000000000000, -0.0001732100000000, -0.0020152300000000 ] - [ -0.0007659600000000, -0.0004967000000000, -0.0012492400000000 ] - [ 0.0007659600000000, 0.0004967000000000, -0.0012492400000000 ] - [ 0.0000000000000000, 0.0001732100000000, -0.0020152300000000 ] - [ -0.0007659600000000, 0.0004967000000000, -0.0012492400000000 ] - [ 0.0003547000000000, 0.0000000000000000, -0.0017873100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019045700000000 ] - [ -0.0003547000000000, 0.0000000000000000, -0.0017873100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032631400000000 ] - [ -0.0011294800000000, 0.0000000000000000, 0.0027194700000000 ] - [ 0.0011294800000000, 0.0000000000000000, 0.0027194700000000 ] - [ 0.0000000000000000, -0.0011727200000000, 0.0023501800000000 ] - [ -0.0001819600000000, -0.0003571000000000, 0.0017451500000000 ] - [ 0.0001819600000000, -0.0003571000000000, 0.0017451500000000 ] - [ 0.0000000000000000, 0.0011727200000000, 0.0023501800000000 ] - [ -0.0001819600000000, 0.0003571000000000, 0.0017451500000000 ] - [ 0.0001819600000000, 0.0003571000000000, 0.0017451500000000 ] - [ -0.0007639100000000, 0.0004906900000000, 0.0023448100000000 ] - [ 0.0000000000000000, 0.0001713800000000, 0.0015858700000000 ] - [ 0.0007639100000000, 0.0004906900000000, 0.0023448100000000 ] - [ -0.0007639100000000, -0.0004906900000000, 0.0023448100000000 ] - [ 0.0000000000000000, -0.0001713800000000, 0.0015858700000000 ] - [ 0.0007639100000000, -0.0004906900000000, 0.0023448100000000 ] - [ -0.0003565400000000, 0.0000000000000000, 0.0018140700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016911100000000 ] - [ 0.0003565400000000, 0.0000000000000000, 0.0018140700000000 ] - [ 0.0000000000000000, -0.0001150200000000, 0.0014787800000000 ] - [ 0.0000468100000000, -0.0000586900000000, 0.0008197500000000 ] - [ -0.0000468100000000, -0.0000586900000000, 0.0008197500000000 ] - [ 0.0000000000000000, 0.0001150200000000, 0.0014787800000000 ] - [ 0.0000468100000000, 0.0000586900000000, 0.0008197500000000 ] - [ -0.0000468100000000, 0.0000586900000000, 0.0008197500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008396300000000 ] - [ 0.0000202200000000, 0.0000000000000000, 0.0006174000000000 ] - [ -0.0000202200000000, 0.0000000000000000, 0.0006174000000000 ] - [ 0.0000000000000000, 0.0001126900000000, 0.0010979800000000 ] - [ -0.0000469800000000, 0.0000578500000000, 0.0004386100000000 ] - [ 0.0000469800000000, 0.0000578500000000, 0.0004386100000000 ] - [ 0.0000000000000000, -0.0001126900000000, 0.0010979800000000 ] - [ -0.0000469800000000, -0.0000578500000000, 0.0004386100000000 ] - [ 0.0000469800000000, -0.0000578500000000, 0.0004386100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004754300000000 ] - [ -0.0000186800000000, 0.0000000000000000, 0.0002405500000000 ] - [ 0.0000186800000000, 0.0000000000000000, 0.0002405500000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001382600000000, -0.0001059200000000, -0.0001640100000000 ] - [ -0.0002759500000000, 0.0000002300000000, -0.0000019400000000 ] - [ 0.0001319800000000, 0.0001082600000000, 0.0001610400000000 ] - [ 0.0000800800000000, 0.0000000000000000, -0.0000659900000000 ] - [ -0.0001577600000000, 0.0000000000000000, -0.0000012800000000 ] - [ 0.0000768800000000, 0.0000000000000000, 0.0000636900000000 ] - [ 0.0001382600000000, 0.0001059200000000, -0.0001640100000000 ] - [ -0.0002759500000000, -0.0000002300000000, -0.0000019400000000 ] - [ 0.0001319800000000, -0.0001082600000000, 0.0001610400000000 ] - [ 0.0026636300000000, -0.0013311500000000, -0.0004752300000000 ] - [ -0.0019471400000000, 0.0000004300000000, 0.0004458300000000 ] - [ 0.0024871700000000, 0.0015037700000000, 0.0014008900000000 ] - [ 0.0004778400000000, 0.0000000000000000, 0.0004832800000000 ] - [ -0.0009386700000000, 0.0000000000000000, 0.0004459400000000 ] - [ 0.0004708800000000, 0.0000000000000000, 0.0004117000000000 ] - [ 0.0026636300000000, 0.0013311500000000, -0.0004752300000000 ] - [ -0.0019471400000000, -0.0000004300000000, 0.0004458300000000 ] - [ 0.0024871700000000, -0.0015037700000000, 0.0014008900000000 ] - [ 0.0005634800000000, -0.0009453300000000, 0.0004499800000000 ] - [ -0.0010465000000000, -0.0000011400000000, -0.0004403800000000 ] - [ 0.0005336500000000, 0.0009560800000000, -0.0013412100000000 ] - [ 0.0002270100000000, 0.0000000000000000, -0.0002525500000000 ] - [ -0.0004649400000000, 0.0000000000000000, -0.0004408500000000 ] - [ 0.0002209100000000, 0.0000000000000000, -0.0006371900000000 ] - [ 0.0005634800000000, 0.0009453300000000, 0.0004499800000000 ] - [ -0.0010465000000000, 0.0000011400000000, -0.0004403800000000 ] - [ 0.0005336500000000, -0.0009560800000000, -0.0013412100000000 ] - [ 0.0148427000000000, 0.0000000000000000, 0.0001451800000000 ] - [ -0.0115564000000000, 0.0000000000000000, 0.0020146300000000 ] - [ -0.0115397700000000, 0.0000000000000000, -0.0019767000000000 ] - [ 0.0024961700000000, 0.0000396400000000, 0.0000234400000000 ] - [ -0.0011765600000000, -0.0014258900000000, 0.0016721600000000 ] - [ -0.0011934700000000, 0.0014168000000000, -0.0016330100000000 ] - [ 0.0024961700000000, -0.0000396400000000, 0.0000234400000000 ] - [ -0.0011765600000000, 0.0014258900000000, 0.0016721600000000 ] - [ -0.0011934700000000, -0.0014168000000000, -0.0016330100000000 ] - [ 0.0137759600000000, 0.0000000000000000, 0.0051315800000000 ] - [ -0.0062945800000000, 0.0000000000000000, 0.0039893700000000 ] - [ -0.0062462500000000, 0.0000000000000000, 0.0061721900000000 ] - [ 0.0025047200000000, 0.0000077500000000, 0.0050855800000000 ] - [ -0.0012297200000000, -0.0011781100000000, 0.0044481000000000 ] - [ -0.0012319900000000, 0.0011658300000000, 0.0057107900000000 ] - [ 0.0025047200000000, -0.0000077500000000, 0.0050855800000000 ] - [ -0.0012297200000000, 0.0011781100000000, 0.0044481000000000 ] - [ -0.0012319900000000, -0.0011658300000000, 0.0057107900000000 ] - [ 0.0011250000000000, 0.0000000000000000, -0.0051133800000000 ] - [ -0.0005458900000000, 0.0000000000000000, -0.0042719200000000 ] - [ -0.0005627800000000, 0.0000000000000000, -0.0058984100000000 ] - [ 0.0005058800000000, 0.0000074100000000, -0.0050875700000000 ] - [ -0.0002490000000000, -0.0001355700000000, -0.0048957300000000 ] - [ -0.0002543100000000, 0.0001361100000000, -0.0052718900000000 ] - [ 0.0005058800000000, -0.0000074100000000, -0.0050875700000000 ] - [ -0.0002490000000000, 0.0001355700000000, -0.0048957300000000 ] - [ -0.0002543100000000, -0.0001361100000000, -0.0052718900000000 ] - [ -0.0042557500000000, -0.0000772200000000, 0.0000299600000000 ] - [ 0.0010473100000000, 0.0014922200000000, -0.0004812500000000 ] - [ 0.0010458300000000, -0.0014861700000000, 0.0004705400000000 ] - [ -0.0005298600000000, 0.0000000000000000, -0.0000031100000000 ] - [ 0.0001698300000000, 0.0000000000000000, -0.0002454200000000 ] - [ 0.0001715800000000, 0.0000000000000000, 0.0002375400000000 ] - [ -0.0042557500000000, 0.0000772200000000, 0.0000299600000000 ] - [ 0.0010473100000000, -0.0014922200000000, -0.0004812500000000 ] - [ 0.0010458300000000, 0.0014861700000000, 0.0004705400000000 ] - [ 0.0117881000000000, 0.0000000000000000, -0.0140670200000000 ] - [ 0.0050638000000000, 0.0000000000000000, -0.0000070700000000 ] - [ 0.0117398200000000, 0.0000000000000000, 0.0138888200000000 ] - [ -0.0009280600000000, 0.0004724900000000, -0.0004483300000000 ] - [ 0.0019389400000000, -0.0000002100000000, -0.0000040800000000 ] - [ -0.0009095100000000, -0.0004730000000000, 0.0004371100000000 ] - [ -0.0009280600000000, -0.0004724900000000, -0.0004483300000000 ] - [ 0.0019389400000000, 0.0000002100000000, -0.0000040800000000 ] - [ -0.0009095100000000, 0.0004730000000000, 0.0004371100000000 ] - [ -0.0551356600000000, 0.0000000000000000, -0.0014089800000000 ] - [ 0.0025872300000000, 0.0000000000000000, -0.0009635700000000 ] - [ 0.0025815500000000, 0.0000000000000000, -0.0012197700000000 ] - [ -0.0018287500000000, -0.0000002500000000, -0.0011033800000000 ] - [ 0.0016757300000000, 0.0014955700000000, -0.0019625000000000 ] - [ 0.0016609000000000, -0.0014820900000000, -0.0002359800000000 ] - [ -0.0018287500000000, 0.0000002500000000, -0.0011033800000000 ] - [ 0.0016757300000000, -0.0014955700000000, -0.0019625000000000 ] - [ 0.0016609000000000, 0.0014820900000000, -0.0002359800000000 ] - [ 0.0039117700000000, 0.0000000000000000, 0.0012206300000000 ] - [ 0.0018828800000000, 0.0000000000000000, -0.0012267100000000 ] - [ 0.0018798500000000, 0.0000000000000000, 0.0033651100000000 ] - [ -0.0003172800000000, -0.0000081900000000, 0.0010827000000000 ] - [ 0.0002586900000000, 0.0001691400000000, 0.0005217000000000 ] - [ 0.0002625600000000, -0.0001706600000000, 0.0016317000000000 ] - [ -0.0003172800000000, 0.0000081900000000, 0.0010827000000000 ] - [ 0.0002586900000000, -0.0001691400000000, 0.0005217000000000 ] - [ 0.0002625600000000, 0.0001706600000000, 0.0016317000000000 ] - [ -0.0030289200000000, -0.0000269600000000, -0.0018161400000000 ] - [ 0.0011582000000000, 0.0009168300000000, -0.0010919800000000 ] - [ 0.0011561100000000, -0.0009107200000000, -0.0025041400000000 ] - [ -0.0006038800000000, 0.0000000000000000, -0.0018026800000000 ] - [ 0.0002536200000000, 0.0000000000000000, -0.0018514300000000 ] - [ 0.0002544200000000, 0.0000000000000000, -0.0017517700000000 ] - [ -0.0030289200000000, 0.0000269600000000, -0.0018161400000000 ] - [ 0.0011582000000000, -0.0009168300000000, -0.0010919800000000 ] - [ 0.0011561100000000, 0.0009107200000000, -0.0025041400000000 ] - [ 0.0051765800000000, 0.0000000000000000, 0.0070111800000000 ] - [ 0.0043169600000000, 0.0000000000000000, -0.0018037800000000 ] - [ 0.0051303400000000, 0.0000000000000000, -0.0104819600000000 ] - [ -0.0008389900000000, 0.0008351300000000, -0.0006847000000000 ] - [ 0.0014629600000000, 0.0000008200000000, -0.0017991400000000 ] - [ -0.0008239400000000, -0.0008269400000000, -0.0029051100000000 ] - [ -0.0008389900000000, -0.0008351300000000, -0.0006847000000000 ] - [ 0.0014629600000000, -0.0000008200000000, -0.0017991400000000 ] - [ -0.0008239400000000, 0.0008269400000000, -0.0029051100000000 ] - [ -0.0003161700000000, -0.0000075800000000, 0.0018078500000000 ] - [ 0.0001281600000000, 0.0001654400000000, 0.0016543300000000 ] - [ 0.0001341900000000, -0.0001708200000000, 0.0019489300000000 ] - [ -0.0001536500000000, 0.0000000000000000, 0.0018020900000000 ] - [ 0.0000693900000000, 0.0000000000000000, 0.0017537400000000 ] - [ 0.0000724300000000, 0.0000000000000000, 0.0018514300000000 ] - [ -0.0003161700000000, 0.0000075800000000, 0.0018078500000000 ] - [ 0.0001281600000000, -0.0001654400000000, 0.0016543300000000 ] - [ 0.0001341900000000, 0.0001708200000000, 0.0019489300000000 ] - [ -0.0001726400000000, 0.0000000000000000, 0.0012915300000000 ] - [ 0.0009148100000000, 0.0000000000000000, 0.0018003100000000 ] - [ -0.0001550100000000, 0.0000000000000000, 0.0023206800000000 ] - [ -0.0002008700000000, 0.0001017600000000, 0.0016214900000000 ] - [ 0.0003981400000000, -0.0000006800000000, 0.0018009600000000 ] - [ -0.0001926700000000, -0.0001039000000000, 0.0019823200000000 ] - [ -0.0002008700000000, -0.0001017600000000, 0.0016214900000000 ] - [ 0.0003981400000000, 0.0000006800000000, 0.0018009600000000 ] - [ -0.0001926700000000, 0.0001039000000000, 0.0019823200000000 ] - [ 0.0002521100000000, 0.0000000000000000, 0.0001665100000000 ] - [ 0.0005921200000000, 0.0000000000000000, 0.0011251000000000 ] - [ 0.0005911200000000, 0.0000000000000000, -0.0007461900000000 ] - [ -0.0002027400000000, -0.0000021100000000, 0.0001801700000000 ] - [ 0.0001136400000000, 0.0000743100000000, 0.0005171600000000 ] - [ 0.0001137000000000, -0.0000742900000000, -0.0001301700000000 ] - [ -0.0002027400000000, 0.0000021100000000, 0.0001801700000000 ] - [ 0.0001136400000000, -0.0000743100000000, 0.0005171600000000 ] - [ 0.0001137000000000, 0.0000742900000000, -0.0001301700000000 ] - [ -0.0001078400000000, 0.0000000000000000, -0.0001902100000000 ] - [ 0.0000946300000000, 0.0000000000000000, -0.0002527000000000 ] - [ 0.0000982300000000, 0.0000000000000000, -0.0001032200000000 ] - [ -0.0001007400000000, -0.0000006100000000, -0.0001858600000000 ] - [ 0.0000524400000000, 0.0000173100000000, -0.0002095800000000 ] - [ 0.0000541600000000, -0.0000185000000000, -0.0001655800000000 ] - [ -0.0001007400000000, 0.0000006100000000, -0.0001858600000000 ] - [ 0.0000524400000000, -0.0000173100000000, -0.0002095800000000 ] - [ 0.0000541600000000, 0.0000185000000000, -0.0001655800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005705500000000, -0.0005705500000000, -0.0017382200000000 ] - [ 0.0000000000000000, -0.0001464200000000, -0.0009516100000000 ] - [ 0.0005705500000000, -0.0005705500000000, -0.0017382200000000 ] - [ -0.0001464200000000, 0.0000000000000000, -0.0009516100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006897700000000 ] - [ 0.0001464200000000, 0.0000000000000000, -0.0009516100000000 ] - [ -0.0005705500000000, 0.0005705500000000, -0.0017382200000000 ] - [ 0.0000000000000000, 0.0001464200000000, -0.0009516100000000 ] - [ 0.0005705500000000, 0.0005705500000000, -0.0017382200000000 ] - [ -0.0046304400000000, -0.0046304400000000, 0.0081540000000000 ] - [ 0.0000000000000000, 0.0002616700000000, 0.0029954700000000 ] - [ 0.0046304400000000, -0.0046304400000000, 0.0081540000000000 ] - [ 0.0002616700000000, 0.0000000000000000, 0.0029954700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021024600000000 ] - [ -0.0002616700000000, 0.0000000000000000, 0.0029954700000000 ] - [ -0.0046304400000000, 0.0046304400000000, 0.0081540000000000 ] - [ 0.0000000000000000, -0.0002616700000000, 0.0029954700000000 ] - [ 0.0046304400000000, 0.0046304400000000, 0.0081540000000000 ] - [ 0.0032315000000000, 0.0032315000000000, -0.0022507800000000 ] - [ 0.0000000000000000, 0.0007601200000000, -0.0005846000000000 ] - [ -0.0032315000000000, 0.0032315000000000, -0.0022507800000000 ] - [ 0.0007601200000000, 0.0000000000000000, -0.0005846000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004073700000000 ] - [ -0.0007601200000000, 0.0000000000000000, -0.0005846000000000 ] - [ 0.0032315000000000, -0.0032315000000000, -0.0022507800000000 ] - [ 0.0000000000000000, -0.0007601200000000, -0.0005846000000000 ] - [ -0.0032315000000000, -0.0032315000000000, -0.0022507800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0815850000000000 ] - [ 0.0124155800000000, 0.0000000000000000, 0.0061614800000000 ] - [ -0.0124155800000000, 0.0000000000000000, 0.0061614800000000 ] - [ 0.0000000000000000, 0.0124155800000000, 0.0061614800000000 ] - [ 0.0014343900000000, 0.0014343900000000, 0.0042151000000000 ] - [ -0.0014343900000000, 0.0014343900000000, 0.0042151000000000 ] - [ 0.0000000000000000, -0.0124155800000000, 0.0061614800000000 ] - [ 0.0014343900000000, -0.0014343900000000, 0.0042151000000000 ] - [ -0.0014343900000000, -0.0014343900000000, 0.0042151000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0336599000000000 ] - [ -0.0095998700000000, 0.0000000000000000, 0.0065653800000000 ] - [ 0.0095998700000000, 0.0000000000000000, 0.0065653800000000 ] - [ 0.0000000000000000, -0.0095998700000000, 0.0065653800000000 ] - [ -0.0017021200000000, -0.0017021200000000, 0.0053657700000000 ] - [ 0.0017021200000000, -0.0017021200000000, 0.0053657700000000 ] - [ 0.0000000000000000, 0.0095998700000000, 0.0065653800000000 ] - [ -0.0017021200000000, 0.0017021200000000, 0.0053657700000000 ] - [ 0.0017021200000000, 0.0017021200000000, 0.0053657700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0189307300000000 ] - [ 0.0018652900000000, 0.0000000000000000, -0.0078993400000000 ] - [ -0.0018652900000000, 0.0000000000000000, -0.0078993400000000 ] - [ 0.0000000000000000, 0.0018652900000000, -0.0078993400000000 ] - [ 0.0007000400000000, 0.0007000400000000, -0.0067323400000000 ] - [ -0.0007000400000000, 0.0007000400000000, -0.0067323400000000 ] - [ 0.0000000000000000, -0.0018652900000000, -0.0078993400000000 ] - [ 0.0007000400000000, -0.0007000400000000, -0.0067323400000000 ] - [ -0.0007000400000000, -0.0007000400000000, -0.0067323400000000 ] - [ 0.0000000000000000, -0.0249289600000000, 0.0052166900000000 ] - [ -0.0007616600000000, -0.0022002500000000, -0.0012837200000000 ] - [ 0.0007616600000000, -0.0022002500000000, -0.0012837200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010951400000000 ] - [ -0.0003591500000000, 0.0000000000000000, -0.0008445000000000 ] - [ 0.0003591500000000, 0.0000000000000000, -0.0008445000000000 ] - [ 0.0000000000000000, 0.0249289600000000, 0.0052166900000000 ] - [ -0.0007616600000000, 0.0022002500000000, -0.0012837200000000 ] - [ 0.0007616600000000, 0.0022002500000000, -0.0012837200000000 ] - [ -0.0249289600000000, 0.0000000000000000, 0.0052166900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010951400000000 ] - [ 0.0249289600000000, 0.0000000000000000, 0.0052166900000000 ] - [ -0.0022002500000000, -0.0007616600000000, -0.0012837200000000 ] - [ 0.0000000000000000, -0.0003591500000000, -0.0008445000000000 ] - [ 0.0022002500000000, -0.0007616600000000, -0.0012837200000000 ] - [ -0.0022002500000000, 0.0007616600000000, -0.0012837200000000 ] - [ 0.0000000000000000, 0.0003591500000000, -0.0008445000000000 ] - [ 0.0022002500000000, 0.0007616600000000, -0.0012837200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1680606500000000 ] - [ -0.0001336000000000, 0.0000000000000000, -0.0076588700000000 ] - [ 0.0001336000000000, 0.0000000000000000, -0.0076588700000000 ] - [ 0.0000000000000000, -0.0001336000000000, -0.0076588700000000 ] - [ 0.0008560400000000, 0.0008560400000000, -0.0043699600000000 ] - [ -0.0008560400000000, 0.0008560400000000, -0.0043699600000000 ] - [ 0.0000000000000000, 0.0001336000000000, -0.0076588700000000 ] - [ 0.0008560400000000, -0.0008560400000000, -0.0043699600000000 ] - [ -0.0008560400000000, -0.0008560400000000, -0.0043699600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0421143400000000 ] - [ -0.0022933300000000, 0.0000000000000000, 0.0014920000000000 ] - [ 0.0022933300000000, 0.0000000000000000, 0.0014920000000000 ] - [ 0.0000000000000000, -0.0022933300000000, 0.0014920000000000 ] - [ -0.0005560300000000, -0.0005560300000000, 0.0000742100000000 ] - [ 0.0005560300000000, -0.0005560300000000, 0.0000742100000000 ] - [ 0.0000000000000000, 0.0022933300000000, 0.0014920000000000 ] - [ -0.0005560300000000, 0.0005560300000000, 0.0000742100000000 ] - [ 0.0005560300000000, 0.0005560300000000, 0.0000742100000000 ] - [ 0.0000000000000000, 0.0163736900000000, 0.0052298700000000 ] - [ 0.0011593400000000, 0.0020770300000000, -0.0024732200000000 ] - [ -0.0011593400000000, 0.0020770300000000, -0.0024732200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040760300000000 ] - [ 0.0003135500000000, 0.0000000000000000, -0.0025989900000000 ] - [ -0.0003135500000000, 0.0000000000000000, -0.0025989900000000 ] - [ 0.0000000000000000, -0.0163736900000000, 0.0052298700000000 ] - [ 0.0011593400000000, -0.0020770300000000, -0.0024732200000000 ] - [ -0.0011593400000000, -0.0020770300000000, -0.0024732200000000 ] - [ 0.0163736900000000, 0.0000000000000000, 0.0052298700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040760300000000 ] - [ -0.0163736900000000, 0.0000000000000000, 0.0052298700000000 ] - [ 0.0020770300000000, 0.0011593400000000, -0.0024732200000000 ] - [ 0.0000000000000000, 0.0003135500000000, -0.0025989900000000 ] - [ -0.0020770300000000, 0.0011593400000000, -0.0024732200000000 ] - [ 0.0020770300000000, -0.0011593400000000, -0.0024732200000000 ] - [ 0.0000000000000000, -0.0003135500000000, -0.0025989900000000 ] - [ -0.0020770300000000, -0.0011593400000000, -0.0024732200000000 ] - [ 0.0000000000000000, -0.0024245000000000, 0.0039142500000000 ] - [ -0.0005099800000000, -0.0006480000000000, 0.0024869500000000 ] - [ 0.0005099800000000, -0.0006480000000000, 0.0024869500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021951400000000 ] - [ -0.0002001800000000, 0.0000000000000000, 0.0019806100000000 ] - [ 0.0002001800000000, 0.0000000000000000, 0.0019806100000000 ] - [ 0.0000000000000000, 0.0024245000000000, 0.0039142500000000 ] - [ -0.0005099800000000, 0.0006480000000000, 0.0024869500000000 ] - [ 0.0005099800000000, 0.0006480000000000, 0.0024869500000000 ] - [ -0.0024245000000000, 0.0000000000000000, 0.0039142500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021951400000000 ] - [ 0.0024245000000000, 0.0000000000000000, 0.0039142500000000 ] - [ -0.0006480000000000, -0.0005099800000000, 0.0024869500000000 ] - [ 0.0000000000000000, -0.0002001800000000, 0.0019806100000000 ] - [ 0.0006480000000000, -0.0005099800000000, 0.0024869500000000 ] - [ -0.0006480000000000, 0.0005099800000000, 0.0024869500000000 ] - [ 0.0000000000000000, 0.0002001800000000, 0.0019806100000000 ] - [ 0.0006480000000000, 0.0005099800000000, 0.0024869500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0181822400000000 ] - [ 0.0009725300000000, 0.0000000000000000, 0.0017766100000000 ] - [ -0.0009725300000000, 0.0000000000000000, 0.0017766100000000 ] - [ 0.0000000000000000, 0.0009725300000000, 0.0017766100000000 ] - [ 0.0001879700000000, 0.0001879700000000, 0.0008392600000000 ] - [ -0.0001879700000000, 0.0001879700000000, 0.0008392600000000 ] - [ 0.0000000000000000, -0.0009725300000000, 0.0017766100000000 ] - [ 0.0001879700000000, -0.0001879700000000, 0.0008392600000000 ] - [ -0.0001879700000000, -0.0001879700000000, 0.0008392600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065798400000000 ] - [ -0.0000278900000000, 0.0000000000000000, 0.0020963900000000 ] - [ 0.0000278900000000, 0.0000000000000000, 0.0020963900000000 ] - [ 0.0000000000000000, -0.0000278900000000, 0.0020963900000000 ] - [ 0.0000551000000000, 0.0000551000000000, 0.0013762500000000 ] - [ -0.0000551000000000, 0.0000551000000000, 0.0013762500000000 ] - [ 0.0000000000000000, 0.0000278900000000, 0.0020963900000000 ] - [ 0.0000551000000000, -0.0000551000000000, 0.0013762500000000 ] - [ -0.0000551000000000, -0.0000551000000000, 0.0013762500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005619000000000, 0.0005619000000000, 0.0017397200000000 ] - [ 0.0000000000000000, 0.0001449000000000, 0.0009555100000000 ] - [ -0.0005619000000000, 0.0005619000000000, 0.0017397200000000 ] - [ 0.0001449000000000, 0.0000000000000000, 0.0009555100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006935200000000 ] - [ -0.0001449000000000, 0.0000000000000000, 0.0009555100000000 ] - [ 0.0005619000000000, -0.0005619000000000, 0.0017397200000000 ] - [ 0.0000000000000000, -0.0001449000000000, 0.0009555100000000 ] - [ -0.0005619000000000, -0.0005619000000000, 0.0017397200000000 ] - [ 0.0047152200000000, 0.0047152200000000, -0.0071853100000000 ] - [ 0.0000000000000000, -0.0002625200000000, -0.0020900200000000 ] - [ -0.0047152200000000, 0.0047152200000000, -0.0071853100000000 ] - [ -0.0002625200000000, 0.0000000000000000, -0.0020900200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011992100000000 ] - [ 0.0002625200000000, 0.0000000000000000, -0.0020900200000000 ] - [ 0.0047152200000000, -0.0047152200000000, -0.0071853100000000 ] - [ 0.0000000000000000, 0.0002625200000000, -0.0020900200000000 ] - [ -0.0047152200000000, -0.0047152200000000, -0.0071853100000000 ] - [ -0.0032640000000000, -0.0032640000000000, 0.0013374400000000 ] - [ 0.0000000000000000, -0.0007617000000000, -0.0003277000000000 ] - [ 0.0032640000000000, -0.0032640000000000, 0.0013374400000000 ] - [ -0.0007617000000000, 0.0000000000000000, -0.0003277000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005024400000000 ] - [ 0.0007617000000000, 0.0000000000000000, -0.0003277000000000 ] - [ -0.0032640000000000, 0.0032640000000000, 0.0013374400000000 ] - [ 0.0000000000000000, 0.0007617000000000, -0.0003277000000000 ] - [ 0.0032640000000000, 0.0032640000000000, 0.0013374400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0893123500000000 ] - [ -0.0124321600000000, 0.0000000000000000, -0.0062088300000000 ] - [ 0.0124321600000000, 0.0000000000000000, -0.0062088300000000 ] - [ 0.0000000000000000, -0.0124321600000000, -0.0062088300000000 ] - [ -0.0014297900000000, -0.0014297900000000, -0.0042487600000000 ] - [ 0.0014297900000000, -0.0014297900000000, -0.0042487600000000 ] - [ 0.0000000000000000, 0.0124321600000000, -0.0062088300000000 ] - [ -0.0014297900000000, 0.0014297900000000, -0.0042487600000000 ] - [ 0.0014297900000000, 0.0014297900000000, -0.0042487600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0440274800000000 ] - [ 0.0095660100000000, 0.0000000000000000, 0.0036411000000000 ] - [ -0.0095660100000000, 0.0000000000000000, 0.0036411000000000 ] - [ 0.0000000000000000, 0.0095660100000000, 0.0036411000000000 ] - [ 0.0017036400000000, 0.0017036400000000, 0.0048273900000000 ] - [ -0.0017036400000000, 0.0017036400000000, 0.0048273900000000 ] - [ 0.0000000000000000, -0.0095660100000000, 0.0036411000000000 ] - [ 0.0017036400000000, -0.0017036400000000, 0.0048273900000000 ] - [ -0.0017036400000000, -0.0017036400000000, 0.0048273900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088780400000000 ] - [ -0.0018936400000000, 0.0000000000000000, -0.0022879200000000 ] - [ 0.0018936400000000, 0.0000000000000000, -0.0022879200000000 ] - [ 0.0000000000000000, -0.0018936400000000, -0.0022879200000000 ] - [ -0.0007066800000000, -0.0007066800000000, -0.0034491900000000 ] - [ 0.0007066800000000, -0.0007066800000000, -0.0034491900000000 ] - [ 0.0000000000000000, 0.0018936400000000, -0.0022879200000000 ] - [ -0.0007066800000000, 0.0007066800000000, -0.0034491900000000 ] - [ 0.0007066800000000, 0.0007066800000000, -0.0034491900000000 ] - [ 0.0000000000000000, 0.0251519700000000, -0.0051486100000000 ] - [ 0.0007583200000000, 0.0022030200000000, 0.0012917700000000 ] - [ -0.0007583200000000, 0.0022030200000000, 0.0012917700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011017000000000 ] - [ 0.0003604700000000, 0.0000000000000000, 0.0008475800000000 ] - [ -0.0003604700000000, 0.0000000000000000, 0.0008475800000000 ] - [ 0.0000000000000000, -0.0251519700000000, -0.0051486100000000 ] - [ 0.0007583200000000, -0.0022030200000000, 0.0012917700000000 ] - [ -0.0007583200000000, -0.0022030200000000, 0.0012917700000000 ] - [ 0.0251519700000000, 0.0000000000000000, -0.0051486100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011017000000000 ] - [ -0.0251519700000000, 0.0000000000000000, -0.0051486100000000 ] - [ 0.0022030200000000, 0.0007583200000000, 0.0012917700000000 ] - [ 0.0000000000000000, 0.0003604700000000, 0.0008475800000000 ] - [ -0.0022030200000000, 0.0007583200000000, 0.0012917700000000 ] - [ 0.0022030200000000, -0.0007583200000000, 0.0012917700000000 ] - [ 0.0000000000000000, -0.0003604700000000, 0.0008475800000000 ] - [ -0.0022030200000000, -0.0007583200000000, 0.0012917700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1732144700000000 ] - [ 0.0001195900000000, 0.0000000000000000, 0.0055028400000000 ] - [ -0.0001195900000000, 0.0000000000000000, 0.0055028400000000 ] - [ 0.0000000000000000, 0.0001195900000000, 0.0055028400000000 ] - [ -0.0008746400000000, -0.0008746400000000, 0.0022066000000000 ] - [ 0.0008746400000000, -0.0008746400000000, 0.0022066000000000 ] - [ 0.0000000000000000, -0.0001195900000000, 0.0055028400000000 ] - [ -0.0008746400000000, 0.0008746400000000, 0.0022066000000000 ] - [ 0.0008746400000000, 0.0008746400000000, 0.0022066000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0407102100000000 ] - [ 0.0023005500000000, 0.0000000000000000, 0.0006916500000000 ] - [ -0.0023005500000000, 0.0000000000000000, 0.0006916500000000 ] - [ 0.0000000000000000, 0.0023005500000000, 0.0006916500000000 ] - [ 0.0005607800000000, 0.0005607800000000, 0.0021093800000000 ] - [ -0.0005607800000000, 0.0005607800000000, 0.0021093800000000 ] - [ 0.0000000000000000, -0.0023005500000000, 0.0006916500000000 ] - [ 0.0005607800000000, -0.0005607800000000, 0.0021093800000000 ] - [ -0.0005607800000000, -0.0005607800000000, 0.0021093800000000 ] - [ 0.0000000000000000, -0.0161929000000000, -0.0087951100000000 ] - [ -0.0011696100000000, -0.0020661100000000, -0.0011401700000000 ] - [ 0.0011696100000000, -0.0020661100000000, -0.0011401700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004690200000000 ] - [ -0.0003137900000000, 0.0000000000000000, -0.0010001300000000 ] - [ 0.0003137900000000, 0.0000000000000000, -0.0010001300000000 ] - [ 0.0000000000000000, 0.0161929000000000, -0.0087951100000000 ] - [ -0.0011696100000000, 0.0020661100000000, -0.0011401700000000 ] - [ 0.0011696100000000, 0.0020661100000000, -0.0011401700000000 ] - [ -0.0161929000000000, 0.0000000000000000, -0.0087951100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004690200000000 ] - [ 0.0161929000000000, 0.0000000000000000, -0.0087951100000000 ] - [ -0.0020661100000000, -0.0011696100000000, -0.0011401700000000 ] - [ 0.0000000000000000, -0.0003137900000000, -0.0010001300000000 ] - [ 0.0020661100000000, -0.0011696100000000, -0.0011401700000000 ] - [ -0.0020661100000000, 0.0011696100000000, -0.0011401700000000 ] - [ 0.0000000000000000, 0.0003137900000000, -0.0010001300000000 ] - [ 0.0020661100000000, 0.0011696100000000, -0.0011401700000000 ] - [ 0.0000000000000000, 0.0024645700000000, -0.0003279500000000 ] - [ 0.0005152700000000, 0.0006554400000000, 0.0011154100000000 ] - [ -0.0005152700000000, 0.0006554400000000, 0.0011154100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014117800000000 ] - [ 0.0002021600000000, 0.0000000000000000, 0.0016239200000000 ] - [ -0.0002021600000000, 0.0000000000000000, 0.0016239200000000 ] - [ 0.0000000000000000, -0.0024645700000000, -0.0003279500000000 ] - [ 0.0005152700000000, -0.0006554400000000, 0.0011154100000000 ] - [ -0.0005152700000000, -0.0006554400000000, 0.0011154100000000 ] - [ 0.0024645700000000, 0.0000000000000000, -0.0003279500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014117800000000 ] - [ -0.0024645700000000, 0.0000000000000000, -0.0003279500000000 ] - [ 0.0006554400000000, 0.0005152700000000, 0.0011154100000000 ] - [ 0.0000000000000000, 0.0002021600000000, 0.0016239200000000 ] - [ -0.0006554400000000, 0.0005152700000000, 0.0011154100000000 ] - [ 0.0006554400000000, -0.0005152700000000, 0.0011154100000000 ] - [ 0.0000000000000000, -0.0002021600000000, 0.0016239200000000 ] - [ -0.0006554400000000, -0.0005152700000000, 0.0011154100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0174620800000000 ] - [ -0.0009674100000000, 0.0000000000000000, -0.0014183300000000 ] - [ 0.0009674100000000, 0.0000000000000000, -0.0014183300000000 ] - [ 0.0000000000000000, -0.0009674100000000, -0.0014183300000000 ] - [ -0.0001871500000000, -0.0001871500000000, -0.0004752000000000 ] - [ 0.0001871500000000, -0.0001871500000000, -0.0004752000000000 ] - [ 0.0000000000000000, 0.0009674100000000, -0.0014183300000000 ] - [ -0.0001871500000000, 0.0001871500000000, -0.0004752000000000 ] - [ 0.0001871500000000, 0.0001871500000000, -0.0004752000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069887800000000 ] - [ 0.0000318300000000, 0.0000000000000000, -0.0024589800000000 ] - [ -0.0000318300000000, 0.0000000000000000, -0.0024589800000000 ] - [ 0.0000000000000000, 0.0000318300000000, -0.0024589800000000 ] - [ -0.0000532000000000, -0.0000532000000000, -0.0017459800000000 ] - [ 0.0000532000000000, -0.0000532000000000, -0.0017459800000000 ] - [ 0.0000000000000000, -0.0000318300000000, -0.0024589800000000 ] - [ -0.0000532000000000, 0.0000532000000000, -0.0017459800000000 ] - [ 0.0000532000000000, 0.0000532000000000, -0.0017459800000000 ]- atom: 91 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000623600000000, 0.0000000000000000, -0.0011270700000000 ] - [ -0.0004666900000000, 0.0000000000000000, -0.0000009800000000 ] - [ -0.0000718200000000, 0.0000000000000000, 0.0011260400000000 ] - [ 0.0001418000000000, -0.0001381000000000, -0.0002110200000000 ] - [ -0.0002867100000000, -0.0000004900000000, -0.0000009600000000 ] - [ 0.0001330500000000, 0.0001388300000000, 0.0002150100000000 ] - [ 0.0001418000000000, 0.0001381000000000, -0.0002110200000000 ] - [ -0.0002867100000000, 0.0000004900000000, -0.0000009600000000 ] - [ 0.0001330500000000, -0.0001388300000000, 0.0002150100000000 ] - [ 0.0059019700000000, 0.0000000000000000, -0.0011192600000000 ] - [ -0.0018992500000000, 0.0000000000000000, 0.0004422100000000 ] - [ 0.0056361800000000, 0.0000000000000000, 0.0017088100000000 ] - [ 0.0005560300000000, -0.0009953800000000, 0.0013531000000000 ] - [ -0.0009087300000000, -0.0000010600000000, 0.0004458100000000 ] - [ 0.0005381600000000, 0.0009864300000000, -0.0004676200000000 ] - [ 0.0005560300000000, 0.0009953800000000, 0.0013531000000000 ] - [ -0.0009087300000000, 0.0000010600000000, 0.0004458100000000 ] - [ 0.0005381600000000, -0.0009864300000000, -0.0004676200000000 ] - [ 0.0002326600000000, 0.0000000000000000, -0.0001775800000000 ] - [ -0.0004806100000000, 0.0000000000000000, -0.0004399100000000 ] - [ 0.0002287400000000, 0.0000000000000000, -0.0007091800000000 ] - [ 0.0001360400000000, -0.0000692000000000, -0.0003278900000000 ] - [ -0.0002720100000000, 0.0000003100000000, -0.0004416400000000 ] - [ 0.0001333000000000, 0.0000673500000000, -0.0005604100000000 ] - [ 0.0001360400000000, 0.0000692000000000, -0.0003278900000000 ] - [ -0.0002720100000000, -0.0000003100000000, -0.0004416400000000 ] - [ 0.0001333000000000, -0.0000673500000000, -0.0005604100000000 ] - [ 0.0022310300000000, 0.0000047500000000, -0.0000130100000000 ] - [ -0.0010771300000000, 0.0011241000000000, 0.0017421100000000 ] - [ -0.0010850200000000, -0.0011024800000000, -0.0017226300000000 ] - [ 0.0022310300000000, -0.0000047500000000, -0.0000130100000000 ] - [ -0.0010771300000000, -0.0011241000000000, 0.0017421100000000 ] - [ -0.0010850200000000, 0.0011024800000000, -0.0017226300000000 ] - [ 0.0007960500000000, 0.0000000000000000, -0.0000058200000000 ] - [ -0.0003893200000000, 0.0000000000000000, 0.0004349800000000 ] - [ -0.0004008200000000, 0.0000000000000000, -0.0004310000000000 ] - [ 0.0155047900000000, 0.0001920900000000, 0.0050319500000000 ] - [ -0.0091103100000000, 0.0017583000000000, 0.0043188900000000 ] - [ -0.0090758000000000, -0.0017335500000000, 0.0058408900000000 ] - [ 0.0155047900000000, -0.0001920900000000, 0.0050319500000000 ] - [ -0.0091103100000000, -0.0017583000000000, 0.0043188900000000 ] - [ -0.0090758000000000, 0.0017335500000000, 0.0058408900000000 ] - [ 0.0017504300000000, 0.0000000000000000, 0.0050917100000000 ] - [ -0.0011518100000000, 0.0000000000000000, 0.0048801500000000 ] - [ -0.0011836800000000, 0.0000000000000000, 0.0052856600000000 ] - [ 0.0003217700000000, 0.0000015500000000, -0.0050806600000000 ] - [ -0.0001626800000000, 0.0000536700000000, -0.0051309800000000 ] - [ -0.0001613500000000, -0.0000505000000000, -0.0050347300000000 ] - [ 0.0003217700000000, -0.0000015500000000, -0.0050806600000000 ] - [ -0.0001626800000000, -0.0000536700000000, -0.0051309800000000 ] - [ -0.0001613500000000, 0.0000505000000000, -0.0050347300000000 ] - [ 0.0002130700000000, 0.0000000000000000, -0.0050819500000000 ] - [ -0.0001056800000000, 0.0000000000000000, -0.0050885900000000 ] - [ -0.0001098100000000, 0.0000000000000000, -0.0050801900000000 ] - [ -0.0010651000000000, 0.0000000000000000, -0.0000016200000000 ] - [ 0.0010967500000000, 0.0000000000000000, -0.0011456300000000 ] - [ 0.0010807000000000, 0.0000000000000000, 0.0011274100000000 ] - [ -0.0002997300000000, 0.0000007300000000, 0.0000023500000000 ] - [ 0.0001681000000000, 0.0004004100000000, -0.0001836200000000 ] - [ 0.0001679600000000, -0.0003935300000000, 0.0001812000000000 ] - [ -0.0002997300000000, -0.0000007300000000, 0.0000023500000000 ] - [ 0.0001681000000000, -0.0004004100000000, -0.0001836200000000 ] - [ 0.0001679600000000, 0.0003935300000000, 0.0001812000000000 ] - [ -0.0007461900000000, -0.0004853000000000, -0.0004961300000000 ] - [ 0.0014328400000000, -0.0000011600000000, -0.0000018100000000 ] - [ -0.0007355200000000, 0.0004763000000000, 0.0004903300000000 ] - [ -0.0007461900000000, 0.0004853000000000, -0.0004961300000000 ] - [ 0.0014328400000000, 0.0000011600000000, -0.0000018100000000 ] - [ -0.0007355200000000, -0.0004763000000000, 0.0004903300000000 ] - [ -0.0003176500000000, 0.0000000000000000, -0.0001720800000000 ] - [ 0.0006244000000000, 0.0000000000000000, -0.0000012900000000 ] - [ -0.0003098300000000, 0.0000000000000000, 0.0001713500000000 ] - [ -0.0030295900000000, 0.0000126500000000, -0.0010568600000000 ] - [ 0.0011587000000000, -0.0008361000000000, -0.0022551000000000 ] - [ 0.0011556200000000, 0.0008266300000000, 0.0000680400000000 ] - [ -0.0030295900000000, -0.0000126500000000, -0.0010568600000000 ] - [ 0.0011587000000000, 0.0008361000000000, -0.0022551000000000 ] - [ 0.0011556200000000, -0.0008266300000000, 0.0000680400000000 ] - [ -0.0006059000000000, 0.0000000000000000, -0.0010798900000000 ] - [ 0.0002530200000000, 0.0000000000000000, -0.0014055500000000 ] - [ 0.0002564000000000, 0.0000000000000000, -0.0007807600000000 ] - [ -0.0003159100000000, -0.0000000600000000, 0.0010893500000000 ] - [ 0.0001305300000000, -0.0001037400000000, 0.0005732600000000 ] - [ 0.0001316700000000, 0.0001026700000000, 0.0015916200000000 ] - [ -0.0003159100000000, 0.0000000600000000, 0.0010893500000000 ] - [ 0.0001305300000000, 0.0001037400000000, 0.0005732600000000 ] - [ 0.0001316700000000, -0.0001026700000000, 0.0015916200000000 ] - [ -0.0001538300000000, 0.0000000000000000, 0.0010885200000000 ] - [ 0.0000710000000000, 0.0000000000000000, 0.0008897400000000 ] - [ 0.0000710500000000, 0.0000000000000000, 0.0012845100000000 ] - [ -0.0617701100000000, 0.0000000000000000, -0.0014006100000000 ] - [ 0.0021939200000000, 0.0000000000000000, -0.0015381500000000 ] - [ 0.0021890200000000, 0.0000000000000000, -0.0020533600000000 ] - [ 0.0011242400000000, -0.0000762700000000, -0.0017777700000000 ] - [ 0.0013373300000000, 0.0022156900000000, -0.0021360300000000 ] - [ 0.0013354700000000, -0.0021885700000000, -0.0014662900000000 ] - [ 0.0011242400000000, 0.0000762700000000, -0.0017777700000000 ] - [ 0.0013373300000000, -0.0022156900000000, -0.0021360300000000 ] - [ 0.0013354700000000, 0.0021885700000000, -0.0014662900000000 ] - [ 0.0099765000000000, -0.0115795600000000, -0.0015208300000000 ] - [ 0.0046642400000000, -0.0000051500000000, -0.0018011400000000 ] - [ 0.0099206100000000, 0.0114143800000000, -0.0020620800000000 ] - [ 0.0099765000000000, 0.0115795600000000, -0.0015208300000000 ] - [ 0.0046642400000000, 0.0000051500000000, -0.0018011400000000 ] - [ 0.0099206100000000, -0.0114143800000000, -0.0020620800000000 ] - [ -0.0007908200000000, 0.0000000000000000, -0.0015953800000000 ] - [ 0.0022941400000000, 0.0000000000000000, -0.0017980600000000 ] - [ -0.0007440600000000, 0.0000000000000000, -0.0020012900000000 ] - [ -0.0001213000000000, 0.0000000000000000, 0.0018003400000000 ] - [ 0.0000608800000000, 0.0000000000000000, 0.0017855300000000 ] - [ 0.0000636800000000, 0.0000000000000000, 0.0018130000000000 ] - [ -0.0000796200000000, -0.0000001400000000, 0.0018011100000000 ] - [ 0.0000387100000000, 0.0000611100000000, 0.0017849200000000 ] - [ 0.0000403300000000, -0.0000584700000000, 0.0018165600000000 ] - [ -0.0000796200000000, 0.0000001400000000, 0.0018011100000000 ] - [ 0.0000387100000000, -0.0000611100000000, 0.0017849200000000 ] - [ 0.0000403300000000, 0.0000584700000000, 0.0018165600000000 ] - [ -0.0001625800000000, -0.0000194700000000, 0.0017635300000000 ] - [ 0.0003191300000000, 0.0000006600000000, 0.0018009800000000 ] - [ -0.0001594800000000, 0.0000199600000000, 0.0018351600000000 ] - [ -0.0001625800000000, 0.0000194700000000, 0.0017635300000000 ] - [ 0.0003191300000000, -0.0000006600000000, 0.0018009800000000 ] - [ -0.0001594800000000, -0.0000199600000000, 0.0018351600000000 ] - [ -0.0001017000000000, 0.0000000000000000, 0.0017636500000000 ] - [ 0.0002016400000000, 0.0000000000000000, 0.0017985200000000 ] - [ -0.0001014900000000, 0.0000000000000000, 0.0018361700000000 ] - [ -0.0026151300000000, 0.0000068400000000, 0.0001535800000000 ] - [ 0.0004914200000000, -0.0001798300000000, 0.0009887500000000 ] - [ 0.0004943400000000, 0.0001767800000000, -0.0005961100000000 ] - [ -0.0026151300000000, -0.0000068400000000, 0.0001535800000000 ] - [ 0.0004914200000000, 0.0001798300000000, 0.0009887500000000 ] - [ 0.0004943400000000, -0.0001767800000000, -0.0005961100000000 ] - [ -0.0000267300000000, 0.0000000000000000, 0.0001780800000000 ] - [ 0.0001091500000000, 0.0000000000000000, 0.0005010500000000 ] - [ 0.0001114700000000, 0.0000000000000000, -0.0001096400000000 ] - [ -0.0001940900000000, -0.0000003300000000, -0.0001985500000000 ] - [ 0.0000967400000000, -0.0000453900000000, -0.0000000900000000 ] - [ 0.0000993100000000, 0.0000461900000000, -0.0003861000000000 ] - [ -0.0001940900000000, 0.0000003300000000, -0.0001985500000000 ] - [ 0.0000967400000000, 0.0000453900000000, -0.0000000900000000 ] - [ 0.0000993100000000, -0.0000461900000000, -0.0003861000000000 ] - [ -0.0001081600000000, 0.0000000000000000, -0.0001962000000000 ] - [ 0.0000481800000000, 0.0000000000000000, -0.0001324100000000 ] - [ 0.0000497000000000, 0.0000000000000000, -0.0002508800000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000040400000000, 0.0032202900000000, 0.0000079300000000 ] - [ 0.0000000000000000, 0.0009121400000000, -0.0000008600000000 ] - [ 0.0000040400000000, 0.0032202900000000, 0.0000079300000000 ] - [ -0.0011313200000000, -0.0015151200000000, -0.0014215800000000 ] - [ 0.0000000000000000, -0.0004547700000000, -0.0003726000000000 ] - [ 0.0011313200000000, -0.0015151200000000, -0.0014215800000000 ] - [ 0.0011152600000000, -0.0015106000000000, 0.0014065600000000 ] - [ 0.0000000000000000, -0.0004576300000000, 0.0003686000000000 ] - [ -0.0011152600000000, -0.0015106000000000, 0.0014065600000000 ] - [ 0.0000933900000000, 0.0106378400000000, 0.0003860800000000 ] - [ 0.0000000000000000, 0.0017215900000000, 0.0004597000000000 ] - [ -0.0000933900000000, 0.0106378400000000, 0.0003860800000000 ] - [ -0.0020465300000000, -0.0031421500000000, 0.0040481200000000 ] - [ 0.0000000000000000, -0.0008362500000000, 0.0013682100000000 ] - [ 0.0020465300000000, -0.0031421500000000, 0.0040481200000000 ] - [ 0.0020414200000000, -0.0031680800000000, -0.0031027900000000 ] - [ 0.0000000000000000, -0.0008474100000000, -0.0004403300000000 ] - [ -0.0020414200000000, -0.0031680800000000, -0.0031027900000000 ] - [ 0.0000024000000000, 0.0009821000000000, -0.0004644900000000 ] - [ 0.0000000000000000, 0.0005975300000000, -0.0004590200000000 ] - [ -0.0000024000000000, 0.0009821000000000, -0.0004644900000000 ] - [ -0.0002220400000000, -0.0004933100000000, -0.0002231800000000 ] - [ 0.0000000000000000, -0.0002953600000000, -0.0003354500000000 ] - [ 0.0002220400000000, -0.0004933100000000, -0.0002231800000000 ] - [ 0.0002229200000000, -0.0004991800000000, -0.0006934100000000 ] - [ 0.0000000000000000, -0.0003016100000000, -0.0005744000000000 ] - [ -0.0002229200000000, -0.0004991800000000, -0.0006934100000000 ] - [ 0.0000000000000000, 0.0018386500000000, -0.0103395800000000 ] - [ 0.0011014400000000, 0.0009930200000000, -0.0019311600000000 ] - [ -0.0011014400000000, 0.0009930200000000, -0.0019311600000000 ] - [ 0.0000000000000000, 0.0018961700000000, 0.0102414600000000 ] - [ -0.0010746200000000, 0.0010329300000000, 0.0019122900000000 ] - [ 0.0010746200000000, 0.0010329300000000, 0.0019122900000000 ] - [ 0.0000000000000000, -0.0051012400000000, 0.0000174400000000 ] - [ 0.0000016200000000, -0.0020330300000000, 0.0000066000000000 ] - [ -0.0000016200000000, -0.0020330300000000, 0.0000066000000000 ] - [ 0.0000000000000000, 0.0279338300000000, -0.0125924900000000 ] - [ 0.0175293700000000, 0.0042928000000000, 0.0057920400000000 ] - [ -0.0175293700000000, 0.0042928000000000, 0.0057920400000000 ] - [ 0.0000000000000000, 0.0338151200000000, 0.0237966700000000 ] - [ -0.0175787800000000, 0.0043315900000000, 0.0043933400000000 ] - [ 0.0175787800000000, 0.0043315900000000, 0.0043933400000000 ] - [ 0.0000000000000000, -0.0376100600000000, 0.0050865900000000 ] - [ -0.0000182800000000, -0.0091127700000000, 0.0050896900000000 ] - [ 0.0000182800000000, -0.0091127700000000, 0.0050896900000000 ] - [ 0.0000000000000000, 0.0007315000000000, -0.0040562500000000 ] - [ 0.0002847600000000, 0.0004170200000000, -0.0047889200000000 ] - [ -0.0002847600000000, 0.0004170200000000, -0.0047889200000000 ] - [ 0.0000000000000000, 0.0007376600000000, -0.0061498200000000 ] - [ -0.0002923600000000, 0.0004204500000000, -0.0053977800000000 ] - [ 0.0002923600000000, 0.0004204500000000, -0.0053977800000000 ] - [ 0.0000000000000000, -0.0014195400000000, -0.0050978900000000 ] - [ 0.0000003400000000, -0.0008431200000000, -0.0050947400000000 ] - [ -0.0000003400000000, -0.0008431200000000, -0.0050947400000000 ] - [ 0.0000000000000000, -0.0052734600000000, 0.0000141400000000 ] - [ -0.0000132300000000, -0.0018486300000000, 0.0000117400000000 ] - [ 0.0000132300000000, -0.0018486300000000, 0.0000117400000000 ] - [ 0.0000000000000000, 0.0029746700000000, -0.0011793200000000 ] - [ 0.0002535900000000, 0.0008965800000000, -0.0003622900000000 ] - [ -0.0002535900000000, 0.0008965800000000, -0.0003622900000000 ] - [ 0.0000000000000000, 0.0030144100000000, 0.0011805900000000 ] - [ -0.0002536700000000, 0.0009156800000000, 0.0003575800000000 ] - [ 0.0002536700000000, 0.0009156800000000, 0.0003575800000000 ] - [ -0.0014314500000000, -0.0004969400000000, 0.0007705200000000 ] - [ 0.0000000000000000, -0.0002210100000000, 0.0003548700000000 ] - [ 0.0014314500000000, -0.0004969400000000, 0.0007705200000000 ] - [ 0.0014147000000000, -0.0005152400000000, -0.0007598700000000 ] - [ 0.0000000000000000, -0.0002268300000000, -0.0003577600000000 ] - [ -0.0014147000000000, -0.0005152400000000, -0.0007598700000000 ] - [ -0.0000009800000000, 0.0009999900000000, -0.0000040000000000 ] - [ 0.0000000000000000, 0.0004674600000000, -0.0000033200000000 ] - [ 0.0000009800000000, 0.0009999900000000, -0.0000040000000000 ] - [ 0.0000000000000000, 0.0051917700000000, 0.0152067300000000 ] - [ -0.0009247200000000, -0.0008157900000000, 0.0009951800000000 ] - [ 0.0009247200000000, -0.0008157900000000, 0.0009951800000000 ] - [ 0.0000000000000000, 0.0051128500000000, -0.0173627300000000 ] - [ 0.0009059100000000, -0.0008459500000000, -0.0031527300000000 ] - [ -0.0009059100000000, -0.0008459500000000, -0.0031527300000000 ] - [ 0.0000000000000000, 0.0043178300000000, -0.0011028500000000 ] - [ 0.0000013600000000, 0.0014615600000000, -0.0010862300000000 ] - [ -0.0000013600000000, 0.0014615600000000, -0.0010862300000000 ] - [ 0.0000000000000000, -0.0001606500000000, 0.0035344100000000 ] - [ -0.0001696300000000, -0.0001940900000000, 0.0017307400000000 ] - [ 0.0001696300000000, -0.0001940900000000, 0.0017307400000000 ] - [ 0.0000000000000000, -0.0001678500000000, -0.0013647700000000 ] - [ 0.0001673200000000, -0.0002001400000000, 0.0004221100000000 ] - [ -0.0001673200000000, -0.0002001400000000, 0.0004221100000000 ] - [ 0.0000000000000000, 0.0009153100000000, 0.0010732200000000 ] - [ 0.0000003100000000, 0.0003985600000000, 0.0010743800000000 ] - [ -0.0000003100000000, 0.0003985600000000, 0.0010743800000000 ] - [ 0.0000000000000000, -0.1999473200000000, -0.0029470900000000 ] - [ -0.0000069000000000, -0.0117011400000000, -0.0018195500000000 ] - [ 0.0000069000000000, -0.0117011400000000, -0.0018195500000000 ] - [ 0.0000000000000000, 0.0454591600000000, -0.0103673900000000 ] - [ 0.0022086200000000, 0.0063746400000000, -0.0017661500000000 ] - [ -0.0022086200000000, 0.0063746400000000, -0.0017661500000000 ] - [ 0.0000000000000000, 0.0450541400000000, 0.0066188600000000 ] - [ -0.0021973700000000, 0.0063791200000000, -0.0018500300000000 ] - [ 0.0021973700000000, 0.0063791200000000, -0.0018500300000000 ] - [ -0.0337797500000000, 0.0099715200000000, 0.0020937900000000 ] - [ 0.0000000000000000, -0.0007660500000000, 0.0000486500000000 ] - [ 0.0337797500000000, 0.0099715200000000, 0.0020937900000000 ] - [ 0.0341085000000000, 0.0099250700000000, -0.0057501900000000 ] - [ 0.0000000000000000, -0.0007662600000000, -0.0036738400000000 ] - [ -0.0341085000000000, 0.0099250700000000, -0.0057501900000000 ] - [ 0.0000318800000000, 0.0046631000000000, -0.0018144900000000 ] - [ 0.0000000000000000, 0.0022918900000000, -0.0018092200000000 ] - [ -0.0000318800000000, 0.0046631000000000, -0.0018144900000000 ] - [ 0.0000000000000000, -0.0016569600000000, 0.0018118800000000 ] - [ -0.0000009400000000, -0.0008301700000000, 0.0018093100000000 ] - [ 0.0000009400000000, -0.0008301700000000, 0.0018093100000000 ] - [ 0.0000000000000000, 0.0008484800000000, 0.0017537100000000 ] - [ 0.0000587600000000, 0.0004126000000000, 0.0017563600000000 ] - [ -0.0000587600000000, 0.0004126000000000, 0.0017563600000000 ] - [ 0.0000000000000000, 0.0008524100000000, 0.0018660500000000 ] - [ -0.0000592900000000, 0.0004186400000000, 0.0018605000000000 ] - [ 0.0000592900000000, 0.0004186400000000, 0.0018605000000000 ] - [ -0.0004164700000000, -0.0001589600000000, 0.0017742100000000 ] - [ 0.0000000000000000, -0.0001000800000000, 0.0017795000000000 ] - [ 0.0004164700000000, -0.0001589600000000, 0.0017742100000000 ] - [ 0.0004231600000000, -0.0001612100000000, 0.0018447100000000 ] - [ 0.0000000000000000, -0.0001033700000000, 0.0018415100000000 ] - [ -0.0004231600000000, -0.0001612100000000, 0.0018447100000000 ] - [ 0.0000014600000000, 0.0003167000000000, 0.0018090200000000 ] - [ 0.0000000000000000, 0.0002015200000000, 0.0018063000000000 ] - [ -0.0000014600000000, 0.0003167000000000, 0.0018090200000000 ] - [ 0.0000000000000000, 0.0039600900000000, -0.0234082700000000 ] - [ -0.0009793500000000, -0.0004667100000000, -0.0015376100000000 ] - [ 0.0009793500000000, -0.0004667100000000, -0.0015376100000000 ] - [ 0.0000000000000000, 0.0038276200000000, 0.0242675600000000 ] - [ 0.0009794100000000, -0.0004726400000000, 0.0018906900000000 ] - [ -0.0009794100000000, -0.0004726400000000, 0.0018906900000000 ] - [ 0.0000000000000000, 0.0032350000000000, 0.0001985400000000 ] - [ 0.0000033700000000, 0.0009749300000000, 0.0001792000000000 ] - [ -0.0000033700000000, 0.0009749300000000, 0.0001792000000000 ] - [ 0.0000000000000000, -0.0004067600000000, -0.0021896100000000 ] - [ -0.0000930800000000, -0.0003001000000000, -0.0006262500000000 ] - [ 0.0000930800000000, -0.0003001000000000, -0.0006262500000000 ] - [ 0.0000000000000000, -0.0004090500000000, 0.0018634100000000 ] - [ 0.0000943700000000, -0.0003027100000000, 0.0002893800000000 ] - [ -0.0000943700000000, -0.0003027100000000, 0.0002893800000000 ] - [ 0.0000000000000000, 0.0007903300000000, -0.0001660200000000 ] - [ 0.0000021400000000, 0.0006062400000000, -0.0001684700000000 ] - [ -0.0000021400000000, 0.0006062400000000, -0.0001684700000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010624500000000, 0.0000000000000000, -0.0014750600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001399900000000 ] - [ 0.0010624500000000, 0.0000000000000000, -0.0014750600000000 ] - [ -0.0003893200000000, -0.0002203300000000, -0.0004876400000000 ] - [ 0.0000000000000000, -0.0000044100000000, -0.0001556000000000 ] - [ 0.0003893200000000, -0.0002203300000000, -0.0004876400000000 ] - [ -0.0003893200000000, 0.0002203300000000, -0.0004876400000000 ] - [ 0.0000000000000000, 0.0000044100000000, -0.0001556000000000 ] - [ 0.0003893200000000, 0.0002203300000000, -0.0004876400000000 ] - [ -0.0011202700000000, 0.0000000000000000, 0.0064717600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013955200000000 ] - [ 0.0011202700000000, 0.0000000000000000, 0.0064717600000000 ] - [ 0.0000754100000000, 0.0009664000000000, 0.0022381400000000 ] - [ 0.0000000000000000, 0.0002849000000000, 0.0012515400000000 ] - [ -0.0000754100000000, 0.0009664000000000, 0.0022381400000000 ] - [ 0.0000754100000000, -0.0009664000000000, 0.0022381400000000 ] - [ 0.0000000000000000, -0.0002849000000000, 0.0012515400000000 ] - [ -0.0000754100000000, -0.0009664000000000, 0.0022381400000000 ] - [ 0.0002951200000000, 0.0000000000000000, -0.0014096000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010492400000000 ] - [ -0.0002951200000000, 0.0000000000000000, -0.0014096000000000 ] - [ 0.0002046900000000, 0.0002877500000000, -0.0009942000000000 ] - [ 0.0000000000000000, 0.0001654300000000, -0.0008007300000000 ] - [ -0.0002046900000000, 0.0002877500000000, -0.0009942000000000 ] - [ 0.0002046900000000, -0.0002877500000000, -0.0009942000000000 ] - [ 0.0000000000000000, -0.0001654300000000, -0.0008007300000000 ] - [ -0.0002046900000000, -0.0002877500000000, -0.0009942000000000 ] - [ 0.0000000000000000, -0.0027545800000000, -0.0063068900000000 ] - [ 0.0012226800000000, -0.0014043400000000, -0.0005566400000000 ] - [ -0.0012226800000000, -0.0014043400000000, -0.0005566400000000 ] - [ 0.0000000000000000, 0.0027545800000000, -0.0063068900000000 ] - [ 0.0012226800000000, 0.0014043400000000, -0.0005566400000000 ] - [ -0.0012226800000000, 0.0014043400000000, -0.0005566400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013679500000000 ] - [ 0.0001350300000000, 0.0000000000000000, 0.0005262000000000 ] - [ -0.0001350300000000, 0.0000000000000000, 0.0005262000000000 ] - [ 0.0000000000000000, -0.0064343500000000, 0.0320666900000000 ] - [ -0.0019477200000000, -0.0005827500000000, 0.0063192500000000 ] - [ 0.0019477200000000, -0.0005827500000000, 0.0063192500000000 ] - [ 0.0000000000000000, 0.0064343500000000, 0.0320666900000000 ] - [ -0.0019477200000000, 0.0005827500000000, 0.0063192500000000 ] - [ 0.0019477200000000, 0.0005827500000000, 0.0063192500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055074500000000 ] - [ -0.0012288700000000, 0.0000000000000000, 0.0056539000000000 ] - [ 0.0012288700000000, 0.0000000000000000, 0.0056539000000000 ] - [ 0.0000000000000000, 0.0000010300000000, -0.0071655200000000 ] - [ -0.0000383400000000, -0.0000592600000000, -0.0062080400000000 ] - [ 0.0000383400000000, -0.0000592600000000, -0.0062080400000000 ] - [ 0.0000000000000000, -0.0000010300000000, -0.0071655200000000 ] - [ -0.0000383400000000, 0.0000592600000000, -0.0062080400000000 ] - [ 0.0000383400000000, 0.0000592600000000, -0.0062080400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062482600000000 ] - [ -0.0000161400000000, 0.0000000000000000, -0.0058895300000000 ] - [ 0.0000161400000000, 0.0000000000000000, -0.0058895300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014600800000000 ] - [ -0.0009992900000000, 0.0000000000000000, 0.0009205400000000 ] - [ 0.0009992900000000, 0.0000000000000000, 0.0009205400000000 ] - [ 0.0000000000000000, -0.0023498500000000, 0.0005481700000000 ] - [ -0.0000732100000000, -0.0007218600000000, -0.0000571300000000 ] - [ 0.0000732100000000, -0.0007218600000000, -0.0000571300000000 ] - [ 0.0000000000000000, 0.0023498500000000, 0.0005481700000000 ] - [ -0.0000732100000000, 0.0007218600000000, -0.0000571300000000 ] - [ 0.0000732100000000, 0.0007218600000000, -0.0000571300000000 ] - [ -0.0011896900000000, 0.0006020700000000, 0.0005426500000000 ] - [ 0.0000000000000000, 0.0002012800000000, 0.0000116700000000 ] - [ 0.0011896900000000, 0.0006020700000000, 0.0005426500000000 ] - [ -0.0011896900000000, -0.0006020700000000, 0.0005426500000000 ] - [ 0.0000000000000000, -0.0002012800000000, 0.0000116700000000 ] - [ 0.0011896900000000, -0.0006020700000000, 0.0005426500000000 ] - [ -0.0002501600000000, 0.0000000000000000, -0.0002158700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001074000000000 ] - [ 0.0002501600000000, 0.0000000000000000, -0.0002158700000000 ] - [ 0.0000000000000000, 0.0086940600000000, 0.0058975900000000 ] - [ -0.0007015000000000, 0.0011016200000000, -0.0017530200000000 ] - [ 0.0007015000000000, 0.0011016200000000, -0.0017530200000000 ] - [ 0.0000000000000000, -0.0086940600000000, 0.0058975900000000 ] - [ -0.0007015000000000, -0.0011016200000000, -0.0017530200000000 ] - [ 0.0007015000000000, -0.0011016200000000, -0.0017530200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033545600000000 ] - [ 0.0000491500000000, 0.0000000000000000, -0.0018873600000000 ] - [ -0.0000491500000000, 0.0000000000000000, -0.0018873600000000 ] - [ 0.0000000000000000, 0.0005110900000000, 0.0032010400000000 ] - [ -0.0001473700000000, 0.0001806100000000, 0.0017674200000000 ] - [ 0.0001473700000000, 0.0001806100000000, 0.0017674200000000 ] - [ 0.0000000000000000, -0.0005110900000000, 0.0032010400000000 ] - [ -0.0001473700000000, -0.0001806100000000, 0.0017674200000000 ] - [ 0.0001473700000000, -0.0001806100000000, 0.0017674200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014736100000000 ] - [ -0.0000482600000000, 0.0000000000000000, 0.0012633100000000 ] - [ 0.0000482600000000, 0.0000000000000000, 0.0012633100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0598850400000000 ] - [ -0.0002572200000000, 0.0000000000000000, -0.0033005800000000 ] - [ 0.0002572200000000, 0.0000000000000000, -0.0033005800000000 ] - [ 0.0000000000000000, 0.0084636800000000, -0.0042990200000000 ] - [ 0.0003309000000000, -0.0000467600000000, -0.0022414400000000 ] - [ -0.0003309000000000, -0.0000467600000000, -0.0022414400000000 ] - [ 0.0000000000000000, -0.0084636800000000, -0.0042990200000000 ] - [ 0.0003309000000000, 0.0000467600000000, -0.0022414400000000 ] - [ -0.0003309000000000, 0.0000467600000000, -0.0022414400000000 ] - [ 0.0038780100000000, 0.0002921600000000, -0.0058520300000000 ] - [ 0.0000000000000000, 0.0002016400000000, -0.0023861400000000 ] - [ -0.0038780100000000, 0.0002921600000000, -0.0058520300000000 ] - [ 0.0038780100000000, -0.0002921600000000, -0.0058520300000000 ] - [ 0.0000000000000000, -0.0002016400000000, -0.0023861400000000 ] - [ -0.0038780100000000, -0.0002921600000000, -0.0058520300000000 ] - [ 0.0018595800000000, 0.0000000000000000, -0.0023867900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022555000000000 ] - [ -0.0018595800000000, 0.0000000000000000, -0.0023867900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023445300000000 ] - [ -0.0000142700000000, 0.0000000000000000, 0.0021704600000000 ] - [ 0.0000142700000000, 0.0000000000000000, 0.0021704600000000 ] - [ 0.0000000000000000, -0.0000535800000000, 0.0022177600000000 ] - [ -0.0000162200000000, -0.0000520500000000, 0.0020641800000000 ] - [ 0.0000162200000000, -0.0000520500000000, 0.0020641800000000 ] - [ 0.0000000000000000, 0.0000535800000000, 0.0022177600000000 ] - [ -0.0000162200000000, 0.0000520500000000, 0.0020641800000000 ] - [ 0.0000162200000000, 0.0000520500000000, 0.0020641800000000 ] - [ 0.0000362100000000, 0.0000356300000000, 0.0022298900000000 ] - [ 0.0000000000000000, 0.0000385900000000, 0.0020914900000000 ] - [ -0.0000362100000000, 0.0000356300000000, 0.0022298900000000 ] - [ 0.0000362100000000, -0.0000356300000000, 0.0022298900000000 ] - [ 0.0000000000000000, -0.0000385900000000, 0.0020914900000000 ] - [ -0.0000362100000000, -0.0000356300000000, 0.0022298900000000 ] - [ 0.0000299100000000, 0.0000000000000000, 0.0020887900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020040400000000 ] - [ -0.0000299100000000, 0.0000000000000000, 0.0020887900000000 ] - [ 0.0000000000000000, -0.0104980000000000, 0.0026513400000000 ] - [ 0.0002758000000000, -0.0000865800000000, -0.0001781900000000 ] - [ -0.0002758000000000, -0.0000865800000000, -0.0001781900000000 ] - [ 0.0000000000000000, 0.0104980000000000, 0.0026513400000000 ] - [ 0.0002758000000000, 0.0000865800000000, -0.0001781900000000 ] - [ -0.0002758000000000, 0.0000865800000000, -0.0001781900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009116300000000 ] - [ 0.0001620500000000, 0.0000000000000000, 0.0000869600000000 ] - [ -0.0001620500000000, 0.0000000000000000, 0.0000869600000000 ] - [ 0.0000000000000000, -0.0001094500000000, 0.0012802300000000 ] - [ 0.0001491900000000, -0.0000581800000000, 0.0005693800000000 ] - [ -0.0001491900000000, -0.0000581800000000, 0.0005693800000000 ] - [ 0.0000000000000000, 0.0001094500000000, 0.0012802300000000 ] - [ 0.0001491900000000, 0.0000581800000000, 0.0005693800000000 ] - [ -0.0001491900000000, 0.0000581800000000, 0.0005693800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006891700000000 ] - [ 0.0001082500000000, 0.0000000000000000, 0.0004171000000000 ] - [ -0.0001082500000000, 0.0000000000000000, 0.0004171000000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0010598000000000, 0.0000000000000000, 0.0014747000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001433300000000 ] - [ -0.0010598000000000, 0.0000000000000000, 0.0014747000000000 ] - [ 0.0003909100000000, 0.0002205400000000, 0.0004911200000000 ] - [ 0.0000000000000000, 0.0000046300000000, 0.0001579100000000 ] - [ -0.0003909100000000, 0.0002205400000000, 0.0004911200000000 ] - [ 0.0003909100000000, -0.0002205400000000, 0.0004911200000000 ] - [ 0.0000000000000000, -0.0000046300000000, 0.0001579100000000 ] - [ -0.0003909100000000, -0.0002205400000000, 0.0004911200000000 ] - [ 0.0013766400000000, 0.0000000000000000, -0.0058059000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005124500000000 ] - [ -0.0013766400000000, 0.0000000000000000, -0.0058059000000000 ] - [ -0.0000767200000000, -0.0009710500000000, -0.0013537300000000 ] - [ 0.0000000000000000, -0.0002861500000000, -0.0003606500000000 ] - [ 0.0000767200000000, -0.0009710500000000, -0.0013537300000000 ] - [ -0.0000767200000000, 0.0009710500000000, -0.0013537300000000 ] - [ 0.0000000000000000, 0.0002861500000000, -0.0003606500000000 ] - [ 0.0000767200000000, 0.0009710500000000, -0.0013537300000000 ] - [ -0.0002970400000000, 0.0000000000000000, 0.0005142100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001554200000000 ] - [ 0.0002970400000000, 0.0000000000000000, 0.0005142100000000 ] - [ -0.0002068300000000, -0.0002903000000000, 0.0000968400000000 ] - [ 0.0000000000000000, -0.0001653600000000, -0.0000952100000000 ] - [ 0.0002068300000000, -0.0002903000000000, 0.0000968400000000 ] - [ -0.0002068300000000, 0.0002903000000000, 0.0000968400000000 ] - [ 0.0000000000000000, 0.0001653600000000, -0.0000952100000000 ] - [ 0.0002068300000000, 0.0002903000000000, 0.0000968400000000 ] - [ 0.0000000000000000, 0.0027861100000000, 0.0063464700000000 ] - [ -0.0012282100000000, 0.0014202300000000, 0.0005655800000000 ] - [ 0.0012282100000000, 0.0014202300000000, 0.0005655800000000 ] - [ 0.0000000000000000, -0.0027861100000000, 0.0063464700000000 ] - [ -0.0012282100000000, -0.0014202300000000, 0.0005655800000000 ] - [ 0.0012282100000000, -0.0014202300000000, 0.0005655800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013758600000000 ] - [ -0.0001318700000000, 0.0000000000000000, -0.0005300300000000 ] - [ 0.0001318700000000, 0.0000000000000000, -0.0005300300000000 ] - [ 0.0000000000000000, 0.0064926000000000, -0.0220204700000000 ] - [ 0.0019788000000000, 0.0005850400000000, 0.0038554200000000 ] - [ -0.0019788000000000, 0.0005850400000000, 0.0038554200000000 ] - [ 0.0000000000000000, -0.0064926000000000, -0.0220204700000000 ] - [ 0.0019788000000000, -0.0005850400000000, 0.0038554200000000 ] - [ -0.0019788000000000, -0.0005850400000000, 0.0038554200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046787000000000 ] - [ 0.0012364900000000, 0.0000000000000000, 0.0045233800000000 ] - [ -0.0012364900000000, 0.0000000000000000, 0.0045233800000000 ] - [ 0.0000000000000000, 0.0000008300000000, -0.0029987500000000 ] - [ 0.0000337500000000, 0.0000638400000000, -0.0039613500000000 ] - [ -0.0000337500000000, 0.0000638400000000, -0.0039613500000000 ] - [ 0.0000000000000000, -0.0000008300000000, -0.0029987500000000 ] - [ 0.0000337500000000, -0.0000638400000000, -0.0039613500000000 ] - [ -0.0000337500000000, -0.0000638400000000, -0.0039613500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039245200000000 ] - [ 0.0000178800000000, 0.0000000000000000, -0.0042856800000000 ] - [ -0.0000178800000000, 0.0000000000000000, -0.0042856800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014716100000000 ] - [ 0.0010118200000000, 0.0000000000000000, -0.0009347300000000 ] - [ -0.0010118200000000, 0.0000000000000000, -0.0009347300000000 ] - [ 0.0000000000000000, 0.0023692100000000, -0.0005543200000000 ] - [ 0.0000751900000000, 0.0007288400000000, 0.0000554100000000 ] - [ -0.0000751900000000, 0.0007288400000000, 0.0000554100000000 ] - [ 0.0000000000000000, -0.0023692100000000, -0.0005543200000000 ] - [ 0.0000751900000000, -0.0007288400000000, 0.0000554100000000 ] - [ -0.0000751900000000, -0.0007288400000000, 0.0000554100000000 ] - [ 0.0011954500000000, -0.0006085400000000, -0.0005487400000000 ] - [ 0.0000000000000000, -0.0002032500000000, -0.0000137300000000 ] - [ -0.0011954500000000, -0.0006085400000000, -0.0005487400000000 ] - [ 0.0011954500000000, 0.0006085400000000, -0.0005487400000000 ] - [ 0.0000000000000000, 0.0002032500000000, -0.0000137300000000 ] - [ -0.0011954500000000, 0.0006085400000000, -0.0005487400000000 ] - [ 0.0002518800000000, 0.0000000000000000, 0.0002157900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001061900000000 ] - [ -0.0002518800000000, 0.0000000000000000, 0.0002157900000000 ] - [ 0.0000000000000000, -0.0087979700000000, -0.0081224200000000 ] - [ 0.0007094600000000, -0.0011156500000000, -0.0004147000000000 ] - [ -0.0007094600000000, -0.0011156500000000, -0.0004147000000000 ] - [ 0.0000000000000000, 0.0087979700000000, -0.0081224200000000 ] - [ 0.0007094600000000, 0.0011156500000000, -0.0004147000000000 ] - [ -0.0007094600000000, 0.0011156500000000, -0.0004147000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011986300000000 ] - [ -0.0000482200000000, 0.0000000000000000, -0.0002820500000000 ] - [ 0.0000482200000000, 0.0000000000000000, -0.0002820500000000 ] - [ 0.0000000000000000, -0.0005167800000000, -0.0010461700000000 ] - [ 0.0001488000000000, -0.0001817000000000, 0.0003934800000000 ] - [ -0.0001488000000000, -0.0001817000000000, 0.0003934800000000 ] - [ 0.0000000000000000, 0.0005167800000000, -0.0010461700000000 ] - [ 0.0001488000000000, 0.0001817000000000, 0.0003934800000000 ] - [ -0.0001488000000000, 0.0001817000000000, 0.0003934800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006891600000000 ] - [ 0.0000499700000000, 0.0000000000000000, 0.0009039100000000 ] - [ -0.0000499700000000, 0.0000000000000000, 0.0009039100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0569663700000000 ] - [ 0.0002556500000000, 0.0000000000000000, -0.0002814700000000 ] - [ -0.0002556500000000, 0.0000000000000000, -0.0002814700000000 ] - [ 0.0000000000000000, -0.0085175800000000, 0.0007271600000000 ] - [ -0.0003371100000000, 0.0000375800000000, -0.0013491400000000 ] - [ 0.0003371100000000, 0.0000375800000000, -0.0013491400000000 ] - [ 0.0000000000000000, 0.0085175800000000, 0.0007271600000000 ] - [ -0.0003371100000000, -0.0000375800000000, -0.0013491400000000 ] - [ 0.0003371100000000, -0.0000375800000000, -0.0013491400000000 ] - [ -0.0039646100000000, -0.0002454900000000, 0.0022736800000000 ] - [ 0.0000000000000000, -0.0002027600000000, -0.0012051900000000 ] - [ 0.0039646100000000, -0.0002454900000000, 0.0022736800000000 ] - [ -0.0039646100000000, 0.0002454900000000, 0.0022736800000000 ] - [ 0.0000000000000000, 0.0002027600000000, -0.0012051900000000 ] - [ 0.0039646100000000, 0.0002454900000000, 0.0022736800000000 ] - [ -0.0018670200000000, 0.0000000000000000, -0.0012063100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013353500000000 ] - [ 0.0018670200000000, 0.0000000000000000, -0.0012063100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012507100000000 ] - [ 0.0000135100000000, 0.0000000000000000, 0.0014242900000000 ] - [ -0.0000135100000000, 0.0000000000000000, 0.0014242900000000 ] - [ 0.0000000000000000, 0.0000540300000000, 0.0013790300000000 ] - [ 0.0000161600000000, 0.0000527000000000, 0.0015332700000000 ] - [ -0.0000161600000000, 0.0000527000000000, 0.0015332700000000 ] - [ 0.0000000000000000, -0.0000540300000000, 0.0013790300000000 ] - [ 0.0000161600000000, -0.0000527000000000, 0.0015332700000000 ] - [ -0.0000161600000000, -0.0000527000000000, 0.0015332700000000 ] - [ -0.0000356100000000, -0.0000350600000000, 0.0013672500000000 ] - [ 0.0000000000000000, -0.0000368800000000, 0.0015092300000000 ] - [ 0.0000356100000000, -0.0000350600000000, 0.0013672500000000 ] - [ -0.0000356100000000, 0.0000350600000000, 0.0013672500000000 ] - [ 0.0000000000000000, 0.0000368800000000, 0.0015092300000000 ] - [ 0.0000356100000000, 0.0000350600000000, 0.0013672500000000 ] - [ -0.0000288200000000, 0.0000000000000000, 0.0015081700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015913600000000 ] - [ 0.0000288200000000, 0.0000000000000000, 0.0015081700000000 ] - [ 0.0000000000000000, 0.0103517600000000, -0.0022462200000000 ] - [ -0.0002776200000000, 0.0000850300000000, 0.0005504700000000 ] - [ 0.0002776200000000, 0.0000850300000000, 0.0005504700000000 ] - [ 0.0000000000000000, -0.0103517600000000, -0.0022462200000000 ] - [ -0.0002776200000000, -0.0000850300000000, 0.0005504700000000 ] - [ 0.0002776200000000, -0.0000850300000000, 0.0005504700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005544200000000 ] - [ -0.0001614100000000, 0.0000000000000000, 0.0002916300000000 ] - [ 0.0001614100000000, 0.0000000000000000, 0.0002916300000000 ] - [ 0.0000000000000000, 0.0001088900000000, -0.0016644700000000 ] - [ -0.0001494500000000, 0.0000592200000000, -0.0009532000000000 ] - [ 0.0001494500000000, 0.0000592200000000, -0.0009532000000000 ] - [ 0.0000000000000000, -0.0001088900000000, -0.0016644700000000 ] - [ -0.0001494500000000, -0.0000592200000000, -0.0009532000000000 ] - [ 0.0001494500000000, -0.0000592200000000, -0.0009532000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010669300000000 ] - [ -0.0001077300000000, 0.0000000000000000, -0.0007948200000000 ] - [ 0.0001077300000000, 0.0000000000000000, -0.0007948200000000 ]- atom: 127 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008176700000000, -0.0002906100000000, -0.0001401400000000 ] - [ -0.0006894800000000, -0.0000000400000000, 0.0000004800000000 ] - [ 0.0007905000000000, 0.0003169800000000, 0.0001642100000000 ] - [ 0.0001310500000000, 0.0000000000000000, -0.0000008500000000 ] - [ -0.0002457900000000, 0.0000000000000000, 0.0000009200000000 ] - [ 0.0001281200000000, 0.0000000000000000, 0.0000044800000000 ] - [ 0.0008176700000000, 0.0002906100000000, -0.0001401400000000 ] - [ -0.0006894800000000, 0.0000000400000000, 0.0000004800000000 ] - [ 0.0007905000000000, -0.0003169800000000, 0.0001642100000000 ] - [ 0.0002493700000000, -0.0006704100000000, 0.0012128400000000 ] - [ -0.0004715400000000, 0.0000005500000000, 0.0004477500000000 ] - [ 0.0002274700000000, 0.0006750400000000, -0.0003149700000000 ] - [ 0.0001032800000000, 0.0000000000000000, 0.0005435900000000 ] - [ -0.0002090600000000, 0.0000000000000000, 0.0004479100000000 ] - [ 0.0000990400000000, 0.0000000000000000, 0.0003490700000000 ] - [ 0.0002493700000000, 0.0006704100000000, 0.0012128400000000 ] - [ -0.0004715400000000, -0.0000005500000000, 0.0004477500000000 ] - [ 0.0002274700000000, -0.0006750400000000, -0.0003149700000000 ] - [ 0.0001060100000000, -0.0000243600000000, -0.0005230600000000 ] - [ -0.0002069000000000, 0.0000003800000000, -0.0004471000000000 ] - [ 0.0001001300000000, 0.0000281100000000, -0.0003790000000000 ] - [ 0.0000777100000000, 0.0000000000000000, -0.0004963300000000 ] - [ -0.0001563900000000, 0.0000000000000000, -0.0004467000000000 ] - [ 0.0000774000000000, 0.0000000000000000, -0.0004056300000000 ] - [ 0.0001060100000000, 0.0000243600000000, -0.0005230600000000 ] - [ -0.0002069000000000, -0.0000003800000000, -0.0004471000000000 ] - [ 0.0001001300000000, -0.0000281100000000, -0.0003790000000000 ] - [ 0.0004610600000000, 0.0000000000000000, -0.0000561600000000 ] - [ -0.0003317800000000, 0.0000000000000000, 0.0006652600000000 ] - [ -0.0003546300000000, 0.0000000000000000, -0.0006681600000000 ] - [ 0.0003150100000000, 0.0000062400000000, -0.0000001600000000 ] - [ -0.0001555700000000, -0.0000805100000000, 0.0001194900000000 ] - [ -0.0001666600000000, 0.0000811300000000, -0.0001144400000000 ] - [ 0.0003150100000000, -0.0000062400000000, -0.0000001600000000 ] - [ -0.0001555700000000, 0.0000805100000000, 0.0001194900000000 ] - [ -0.0001666600000000, -0.0000811300000000, -0.0001144400000000 ] - [ 0.0260604600000000, 0.0000000000000000, 0.0060025700000000 ] - [ -0.0060393900000000, 0.0000000000000000, 0.0059789400000000 ] - [ -0.0060066700000000, 0.0000000000000000, 0.0042175100000000 ] - [ 0.0011849900000000, 0.0000252400000000, 0.0051023900000000 ] - [ -0.0005735600000000, -0.0007974500000000, 0.0056596700000000 ] - [ -0.0005866200000000, 0.0007890200000000, 0.0045257900000000 ] - [ 0.0011849900000000, -0.0000252400000000, 0.0051023900000000 ] - [ -0.0005735600000000, 0.0007974500000000, 0.0056596700000000 ] - [ -0.0005866200000000, -0.0007890200000000, 0.0045257900000000 ] - [ 0.0010826400000000, 0.0000000000000000, -0.0050937100000000 ] - [ -0.0004570500000000, 0.0000000000000000, -0.0061663500000000 ] - [ -0.0004560500000000, 0.0000000000000000, -0.0040291700000000 ] - [ 0.0006344200000000, 0.0000022200000000, -0.0050949000000000 ] - [ -0.0003217000000000, -0.0001483300000000, -0.0058327300000000 ] - [ -0.0003180000000000, 0.0001465700000000, -0.0043517900000000 ] - [ 0.0006344200000000, -0.0000022200000000, -0.0050949000000000 ] - [ -0.0003217000000000, 0.0001483300000000, -0.0058327300000000 ] - [ -0.0003180000000000, -0.0001465700000000, -0.0043517900000000 ] - [ -0.0001391000000000, -0.0000117300000000, 0.0000020300000000 ] - [ 0.0000544900000000, 0.0001021400000000, -0.0000481800000000 ] - [ 0.0000556500000000, -0.0001039600000000, 0.0000457500000000 ] - [ -0.0000726100000000, 0.0000000000000000, -0.0000001500000000 ] - [ 0.0000361500000000, 0.0000000000000000, -0.0000209900000000 ] - [ 0.0000358900000000, 0.0000000000000000, 0.0000179400000000 ] - [ -0.0001391000000000, 0.0000117300000000, 0.0000020300000000 ] - [ 0.0000544900000000, -0.0001021400000000, -0.0000481800000000 ] - [ 0.0000556500000000, 0.0001039600000000, 0.0000457500000000 ] - [ -0.0002214100000000, 0.0000000000000000, -0.0001123300000000 ] - [ 0.0005390100000000, 0.0000000000000000, -0.0000017500000000 ] - [ -0.0001950600000000, 0.0000000000000000, 0.0001152000000000 ] - [ -0.0001267000000000, 0.0000464200000000, -0.0000588700000000 ] - [ 0.0002490900000000, -0.0000005900000000, -0.0000016100000000 ] - [ -0.0001210900000000, -0.0000483100000000, 0.0000567100000000 ] - [ -0.0001267000000000, -0.0000464200000000, -0.0000588700000000 ] - [ 0.0002490900000000, 0.0000005900000000, -0.0000016100000000 ] - [ -0.0001210900000000, 0.0000483100000000, 0.0000567100000000 ] - [ 0.0002520000000000, 0.0000000000000000, -0.0009852200000000 ] - [ 0.0005907800000000, 0.0000000000000000, -0.0020590500000000 ] - [ 0.0005925500000000, 0.0000000000000000, -0.0001249900000000 ] - [ -0.0002033800000000, -0.0000032300000000, -0.0010877600000000 ] - [ 0.0001130700000000, 0.0000740300000000, -0.0012795300000000 ] - [ 0.0001147700000000, -0.0000752700000000, -0.0009065800000000 ] - [ -0.0002033800000000, 0.0000032300000000, -0.0010877600000000 ] - [ 0.0001130700000000, -0.0000740300000000, -0.0012795300000000 ] - [ 0.0001147700000000, 0.0000752700000000, -0.0009065800000000 ] - [ -0.0001076900000000, 0.0000000000000000, 0.0011115800000000 ] - [ 0.0000951000000000, 0.0000000000000000, 0.0010591600000000 ] - [ 0.0000975700000000, 0.0000000000000000, 0.0011196300000000 ] - [ -0.0001005000000000, -0.0000012400000000, 0.0010876600000000 ] - [ 0.0000529400000000, 0.0000175400000000, 0.0011443200000000 ] - [ 0.0000533400000000, -0.0000183200000000, 0.0010292500000000 ] - [ -0.0001005000000000, 0.0000012400000000, 0.0010876600000000 ] - [ 0.0000529400000000, -0.0000175400000000, 0.0011443200000000 ] - [ 0.0000533400000000, 0.0000183200000000, 0.0010292500000000 ] - [ -0.0026145600000000, -0.0000738500000000, -0.0017862400000000 ] - [ 0.0004912300000000, 0.0009818900000000, -0.0020798100000000 ] - [ 0.0004944400000000, -0.0009749700000000, -0.0015273800000000 ] - [ -0.0000256200000000, 0.0000000000000000, -0.0018001900000000 ] - [ 0.0001090800000000, 0.0000000000000000, -0.0019663200000000 ] - [ 0.0001107600000000, 0.0000000000000000, -0.0016402600000000 ] - [ -0.0026145600000000, 0.0000738500000000, -0.0017862400000000 ] - [ 0.0004912300000000, -0.0009818900000000, -0.0020798100000000 ] - [ 0.0004944400000000, 0.0009749700000000, -0.0015273800000000 ] - [ 0.0039136300000000, 0.0000000000000000, -0.0122782500000000 ] - [ 0.0032364400000000, 0.0000000000000000, -0.0018048100000000 ] - [ 0.0038754600000000, 0.0000000000000000, 0.0085682800000000 ] - [ -0.0004809000000000, 0.0001775700000000, -0.0018863900000000 ] - [ 0.0009775100000000, 0.0000003900000000, -0.0018002300000000 ] - [ -0.0004610600000000, -0.0001793900000000, -0.0017179700000000 ] - [ -0.0004809000000000, -0.0001775700000000, -0.0018863900000000 ] - [ 0.0009775100000000, -0.0000003900000000, -0.0018002300000000 ] - [ -0.0004610600000000, 0.0001793900000000, -0.0017179700000000 ] - [ -0.0001944200000000, -0.0000003200000000, 0.0018075200000000 ] - [ 0.0000972800000000, 0.0000927500000000, 0.0019557700000000 ] - [ 0.0000989900000000, -0.0000947700000000, 0.0016564400000000 ] - [ -0.0001081200000000, 0.0000000000000000, 0.0018045500000000 ] - [ 0.0000481800000000, 0.0000000000000000, 0.0019148700000000 ] - [ 0.0000495100000000, 0.0000000000000000, 0.0016977800000000 ] - [ -0.0001944200000000, 0.0000003200000000, 0.0018075200000000 ] - [ 0.0000972800000000, -0.0000927500000000, 0.0019557700000000 ] - [ 0.0000989900000000, 0.0000947700000000, 0.0016564400000000 ] - [ -0.0004075400000000, 0.0000000000000000, 0.0019151100000000 ] - [ 0.0007911600000000, 0.0000000000000000, 0.0018065300000000 ] - [ -0.0004088100000000, 0.0000000000000000, 0.0016979800000000 ] - [ -0.0003021500000000, 0.0000459800000000, 0.0018643700000000 ] - [ 0.0006067200000000, -0.0000002000000000, 0.0018056800000000 ] - [ -0.0003009200000000, -0.0000456300000000, 0.0017453400000000 ] - [ -0.0003021500000000, -0.0000459800000000, 0.0018643700000000 ] - [ 0.0006067200000000, 0.0000002000000000, 0.0018056800000000 ] - [ -0.0003009200000000, 0.0000456300000000, 0.0017453400000000 ] - [ -0.0267448100000000, 0.0000000000000000, -0.0007585600000000 ] - [ 0.0009178200000000, 0.0000000000000000, -0.0006846000000000 ] - [ 0.0009172600000000, 0.0000000000000000, 0.0010297300000000 ] - [ -0.0007451700000000, 0.0000015100000000, 0.0001639600000000 ] - [ 0.0003137400000000, 0.0002591300000000, -0.0002266800000000 ] - [ 0.0003113500000000, -0.0002565400000000, 0.0005930300000000 ] - [ -0.0007451700000000, -0.0000015100000000, 0.0001639600000000 ] - [ 0.0003137400000000, -0.0002591300000000, -0.0002266800000000 ] - [ 0.0003113500000000, 0.0002565400000000, 0.0005930300000000 ] - [ -0.0018292500000000, 0.0000000000000000, -0.0001997700000000 ] - [ 0.0005092300000000, 0.0000000000000000, 0.0007936900000000 ] - [ 0.0005061900000000, 0.0000000000000000, -0.0011388800000000 ] - [ -0.0005990400000000, 0.0000024700000000, -0.0001814200000000 ] - [ 0.0004194200000000, 0.0003245500000000, 0.0004941600000000 ] - [ 0.0004159900000000, -0.0003207100000000, -0.0008592400000000 ] - [ -0.0005990400000000, -0.0000024700000000, -0.0001814200000000 ] - [ 0.0004194200000000, -0.0003245500000000, 0.0004941600000000 ] - [ 0.0004159900000000, 0.0003207100000000, -0.0008592400000000 ]- atom: 127 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0027922400000000, -0.0027922400000000, -0.0003187000000000 ] - [ 0.0000000000000000, 0.0000095200000000, 0.0006421800000000 ] - [ 0.0027922400000000, -0.0027922400000000, -0.0003187000000000 ] - [ 0.0000095200000000, 0.0000000000000000, 0.0006421800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004744700000000 ] - [ -0.0000095200000000, 0.0000000000000000, 0.0006421800000000 ] - [ -0.0027922400000000, 0.0027922400000000, -0.0003187000000000 ] - [ 0.0000000000000000, -0.0000095200000000, 0.0006421800000000 ] - [ 0.0027922400000000, 0.0027922400000000, -0.0003187000000000 ] - [ 0.0019174200000000, 0.0019174200000000, -0.0013698900000000 ] - [ 0.0000000000000000, 0.0003998100000000, 0.0000442900000000 ] - [ -0.0019174200000000, 0.0019174200000000, -0.0013698900000000 ] - [ 0.0003998100000000, 0.0000000000000000, 0.0000442900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002778000000000 ] - [ -0.0003998100000000, 0.0000000000000000, 0.0000442900000000 ] - [ 0.0019174200000000, -0.0019174200000000, -0.0013698900000000 ] - [ 0.0000000000000000, -0.0003998100000000, 0.0000442900000000 ] - [ -0.0019174200000000, -0.0019174200000000, -0.0013698900000000 ] - [ 0.0000557900000000, 0.0000557900000000, -0.0022853100000000 ] - [ 0.0000000000000000, 0.0000426800000000, -0.0017114000000000 ] - [ -0.0000557900000000, 0.0000557900000000, -0.0022853100000000 ] - [ 0.0000426800000000, 0.0000000000000000, -0.0017114000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014910200000000 ] - [ -0.0000426800000000, 0.0000000000000000, -0.0017114000000000 ] - [ 0.0000557900000000, -0.0000557900000000, -0.0022853100000000 ] - [ 0.0000000000000000, -0.0000426800000000, -0.0017114000000000 ] - [ -0.0000557900000000, -0.0000557900000000, -0.0022853100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0120497800000000 ] - [ 0.0013351200000000, 0.0000000000000000, -0.0031769600000000 ] - [ -0.0013351200000000, 0.0000000000000000, -0.0031769600000000 ] - [ 0.0000000000000000, 0.0013351200000000, -0.0031769600000000 ] - [ 0.0004470500000000, 0.0004470500000000, -0.0019809200000000 ] - [ -0.0004470500000000, 0.0004470500000000, -0.0019809200000000 ] - [ 0.0000000000000000, -0.0013351200000000, -0.0031769600000000 ] - [ 0.0004470500000000, -0.0004470500000000, -0.0019809200000000 ] - [ -0.0004470500000000, -0.0004470500000000, -0.0019809200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3573732500000000 ] - [ 0.0082156300000000, 0.0000000000000000, 0.0098222400000000 ] - [ -0.0082156300000000, 0.0000000000000000, 0.0098222400000000 ] - [ 0.0000000000000000, 0.0082156300000000, 0.0098222400000000 ] - [ 0.0010057100000000, 0.0010057100000000, 0.0074236500000000 ] - [ -0.0010057100000000, 0.0010057100000000, 0.0074236500000000 ] - [ 0.0000000000000000, -0.0082156300000000, 0.0098222400000000 ] - [ 0.0010057100000000, -0.0010057100000000, 0.0074236500000000 ] - [ -0.0010057100000000, -0.0010057100000000, 0.0074236500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0165611800000000 ] - [ -0.0014907000000000, 0.0000000000000000, -0.0078744400000000 ] - [ 0.0014907000000000, 0.0000000000000000, -0.0078744400000000 ] - [ 0.0000000000000000, -0.0014907000000000, -0.0078744400000000 ] - [ -0.0004781500000000, -0.0004781500000000, -0.0069351200000000 ] - [ 0.0004781500000000, -0.0004781500000000, -0.0069351200000000 ] - [ 0.0000000000000000, 0.0014907000000000, -0.0078744400000000 ] - [ -0.0004781500000000, 0.0004781500000000, -0.0069351200000000 ] - [ 0.0004781500000000, 0.0004781500000000, -0.0069351200000000 ] - [ 0.0000000000000000, -0.0017225900000000, 0.0012843300000000 ] - [ -0.0002316400000000, -0.0004392100000000, 0.0006277700000000 ] - [ 0.0002316400000000, -0.0004392100000000, 0.0006277700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006568900000000 ] - [ -0.0000892600000000, 0.0000000000000000, 0.0004258800000000 ] - [ 0.0000892600000000, 0.0000000000000000, 0.0004258800000000 ] - [ 0.0000000000000000, 0.0017225900000000, 0.0012843300000000 ] - [ -0.0002316400000000, 0.0004392100000000, 0.0006277700000000 ] - [ 0.0002316400000000, 0.0004392100000000, 0.0006277700000000 ] - [ -0.0017225900000000, 0.0000000000000000, 0.0012843300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006568900000000 ] - [ 0.0017225900000000, 0.0000000000000000, 0.0012843300000000 ] - [ -0.0004392100000000, -0.0002316400000000, 0.0006277700000000 ] - [ 0.0000000000000000, -0.0000892600000000, 0.0004258800000000 ] - [ 0.0004392100000000, -0.0002316400000000, 0.0006277700000000 ] - [ -0.0004392100000000, 0.0002316400000000, 0.0006277700000000 ] - [ 0.0000000000000000, 0.0000892600000000, 0.0004258800000000 ] - [ 0.0004392100000000, 0.0002316400000000, 0.0006277700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0165972300000000 ] - [ -0.0009354500000000, 0.0000000000000000, 0.0005162300000000 ] - [ 0.0009354500000000, 0.0000000000000000, 0.0005162300000000 ] - [ 0.0000000000000000, -0.0009354500000000, 0.0005162300000000 ] - [ -0.0003175200000000, -0.0003175200000000, -0.0004226300000000 ] - [ 0.0003175200000000, -0.0003175200000000, -0.0004226300000000 ] - [ 0.0000000000000000, 0.0009354500000000, 0.0005162300000000 ] - [ -0.0003175200000000, 0.0003175200000000, -0.0004226300000000 ] - [ 0.0003175200000000, 0.0003175200000000, -0.0004226300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0078401000000000 ] - [ -0.0000758300000000, 0.0000000000000000, 0.0033494000000000 ] - [ 0.0000758300000000, 0.0000000000000000, 0.0033494000000000 ] - [ 0.0000000000000000, -0.0000758300000000, 0.0033494000000000 ] - [ -0.0000224300000000, -0.0000224300000000, 0.0026350800000000 ] - [ 0.0000224300000000, -0.0000224300000000, 0.0026350800000000 ] - [ 0.0000000000000000, 0.0000758300000000, 0.0033494000000000 ] - [ -0.0000224300000000, 0.0000224300000000, 0.0026350800000000 ] - [ 0.0000224300000000, 0.0000224300000000, 0.0026350800000000 ] - [ 0.0000000000000000, -0.0236966000000000, 0.0006998000000000 ] - [ -0.0007899500000000, -0.0017082000000000, -0.0021608600000000 ] - [ 0.0007899500000000, -0.0017082000000000, -0.0021608600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010713300000000 ] - [ -0.0003004600000000, 0.0000000000000000, -0.0018981700000000 ] - [ 0.0003004600000000, 0.0000000000000000, -0.0018981700000000 ] - [ 0.0000000000000000, 0.0236966000000000, 0.0006998000000000 ] - [ -0.0007899500000000, 0.0017082000000000, -0.0021608600000000 ] - [ 0.0007899500000000, 0.0017082000000000, -0.0021608600000000 ] - [ -0.0236966000000000, 0.0000000000000000, 0.0006998000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010713300000000 ] - [ 0.0236966000000000, 0.0000000000000000, 0.0006998000000000 ] - [ -0.0017082000000000, -0.0007899500000000, -0.0021608600000000 ] - [ 0.0000000000000000, -0.0003004600000000, -0.0018981700000000 ] - [ 0.0017082000000000, -0.0007899500000000, -0.0021608600000000 ] - [ -0.0017082000000000, 0.0007899500000000, -0.0021608600000000 ] - [ 0.0000000000000000, 0.0003004600000000, -0.0018981700000000 ] - [ 0.0017082000000000, 0.0007899500000000, -0.0021608600000000 ] - [ 0.0000000000000000, 0.0020292900000000, 0.0032703800000000 ] - [ 0.0001951200000000, 0.0004538800000000, 0.0025582600000000 ] - [ -0.0001951200000000, 0.0004538800000000, 0.0025582600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026737200000000 ] - [ 0.0000568000000000, 0.0000000000000000, 0.0024037000000000 ] - [ -0.0000568000000000, 0.0000000000000000, 0.0024037000000000 ] - [ 0.0000000000000000, -0.0020292900000000, 0.0032703800000000 ] - [ 0.0001951200000000, -0.0004538800000000, 0.0025582600000000 ] - [ -0.0001951200000000, -0.0004538800000000, 0.0025582600000000 ] - [ 0.0020292900000000, 0.0000000000000000, 0.0032703800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026737200000000 ] - [ -0.0020292900000000, 0.0000000000000000, 0.0032703800000000 ] - [ 0.0004538800000000, 0.0001951200000000, 0.0025582600000000 ] - [ 0.0000000000000000, 0.0000568000000000, 0.0024037000000000 ] - [ -0.0004538800000000, 0.0001951200000000, 0.0025582600000000 ] - [ 0.0004538800000000, -0.0001951200000000, 0.0025582600000000 ] - [ 0.0000000000000000, -0.0000568000000000, 0.0024037000000000 ] - [ -0.0004538800000000, -0.0001951200000000, 0.0025582600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3787975200000000 ] - [ 0.0008513900000000, 0.0000000000000000, -0.0048318800000000 ] - [ -0.0008513900000000, 0.0000000000000000, -0.0048318800000000 ] - [ 0.0000000000000000, 0.0008513900000000, -0.0048318800000000 ] - [ 0.0004138000000000, 0.0004138000000000, -0.0020436500000000 ] - [ -0.0004138000000000, 0.0004138000000000, -0.0020436500000000 ] - [ 0.0000000000000000, -0.0008513900000000, -0.0048318800000000 ] - [ 0.0004138000000000, -0.0004138000000000, -0.0020436500000000 ] - [ -0.0004138000000000, -0.0004138000000000, -0.0020436500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139388900000000 ] - [ 0.0009623200000000, 0.0000000000000000, 0.0013479600000000 ] - [ -0.0009623200000000, 0.0000000000000000, 0.0013479600000000 ] - [ 0.0000000000000000, 0.0009623200000000, 0.0013479600000000 ] - [ 0.0006741600000000, 0.0006741600000000, 0.0009033900000000 ] - [ -0.0006741600000000, 0.0006741600000000, 0.0009033900000000 ] - [ 0.0000000000000000, -0.0009623200000000, 0.0013479600000000 ] - [ 0.0006741600000000, -0.0006741600000000, 0.0009033900000000 ] - [ -0.0006741600000000, -0.0006741600000000, 0.0009033900000000 ]- atom: 127 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0028321100000000, 0.0028321100000000, 0.0003635800000000 ] - [ 0.0000000000000000, -0.0000089000000000, -0.0006411800000000 ] - [ -0.0028321100000000, 0.0028321100000000, 0.0003635800000000 ] - [ -0.0000089000000000, 0.0000000000000000, -0.0006411800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004738100000000 ] - [ 0.0000089000000000, 0.0000000000000000, -0.0006411800000000 ] - [ 0.0028321100000000, -0.0028321100000000, 0.0003635800000000 ] - [ 0.0000000000000000, 0.0000089000000000, -0.0006411800000000 ] - [ -0.0028321100000000, -0.0028321100000000, 0.0003635800000000 ] - [ -0.0019328600000000, -0.0019328600000000, 0.0022597700000000 ] - [ 0.0000000000000000, -0.0003999600000000, 0.0008455300000000 ] - [ 0.0019328600000000, -0.0019328600000000, 0.0022597700000000 ] - [ -0.0003999600000000, 0.0000000000000000, 0.0008455300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006111800000000 ] - [ 0.0003999600000000, 0.0000000000000000, 0.0008455300000000 ] - [ -0.0019328600000000, 0.0019328600000000, 0.0022597700000000 ] - [ 0.0000000000000000, 0.0003999600000000, 0.0008455300000000 ] - [ 0.0019328600000000, 0.0019328600000000, 0.0022597700000000 ] - [ -0.0000588900000000, -0.0000588900000000, 0.0013974700000000 ] - [ 0.0000000000000000, -0.0000427000000000, 0.0008219400000000 ] - [ 0.0000588900000000, -0.0000588900000000, 0.0013974700000000 ] - [ -0.0000427000000000, 0.0000000000000000, 0.0008219400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006005500000000 ] - [ 0.0000427000000000, 0.0000000000000000, 0.0008219400000000 ] - [ -0.0000588900000000, 0.0000588900000000, 0.0013974700000000 ] - [ 0.0000000000000000, 0.0000427000000000, 0.0008219400000000 ] - [ 0.0000588900000000, 0.0000588900000000, 0.0013974700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0121342900000000 ] - [ -0.0013512200000000, 0.0000000000000000, 0.0031818900000000 ] - [ 0.0013512200000000, 0.0000000000000000, 0.0031818900000000 ] - [ 0.0000000000000000, -0.0013512200000000, 0.0031818900000000 ] - [ -0.0004485400000000, -0.0004485400000000, 0.0019846100000000 ] - [ 0.0004485400000000, -0.0004485400000000, 0.0019846100000000 ] - [ 0.0000000000000000, 0.0013512200000000, 0.0031818900000000 ] - [ -0.0004485400000000, 0.0004485400000000, 0.0019846100000000 ] - [ 0.0004485400000000, 0.0004485400000000, 0.0019846100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3699823700000000 ] - [ -0.0082214600000000, 0.0000000000000000, 0.0003195600000000 ] - [ 0.0082214600000000, 0.0000000000000000, 0.0003195600000000 ] - [ 0.0000000000000000, -0.0082214600000000, 0.0003195600000000 ] - [ -0.0010055800000000, -0.0010055800000000, 0.0027377600000000 ] - [ 0.0010055800000000, -0.0010055800000000, 0.0027377600000000 ] - [ 0.0000000000000000, 0.0082214600000000, 0.0003195600000000 ] - [ -0.0010055800000000, 0.0010055800000000, 0.0027377600000000 ] - [ 0.0010055800000000, 0.0010055800000000, 0.0027377600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063941600000000 ] - [ 0.0014839500000000, 0.0000000000000000, -0.0022879200000000 ] - [ -0.0014839500000000, 0.0000000000000000, -0.0022879200000000 ] - [ 0.0000000000000000, 0.0014839500000000, -0.0022879200000000 ] - [ 0.0004781500000000, 0.0004781500000000, -0.0032305700000000 ] - [ -0.0004781500000000, 0.0004781500000000, -0.0032305700000000 ] - [ 0.0000000000000000, -0.0014839500000000, -0.0022879200000000 ] - [ 0.0004781500000000, -0.0004781500000000, -0.0032305700000000 ] - [ -0.0004781500000000, -0.0004781500000000, -0.0032305700000000 ] - [ 0.0000000000000000, 0.0017452200000000, -0.0012911700000000 ] - [ 0.0002331600000000, 0.0004425700000000, -0.0006293100000000 ] - [ -0.0002331600000000, 0.0004425700000000, -0.0006293100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006584800000000 ] - [ 0.0000900500000000, 0.0000000000000000, -0.0004276300000000 ] - [ -0.0000900500000000, 0.0000000000000000, -0.0004276300000000 ] - [ 0.0000000000000000, -0.0017452200000000, -0.0012911700000000 ] - [ 0.0002331600000000, -0.0004425700000000, -0.0006293100000000 ] - [ -0.0002331600000000, -0.0004425700000000, -0.0006293100000000 ] - [ 0.0017452200000000, 0.0000000000000000, -0.0012911700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006584800000000 ] - [ -0.0017452200000000, 0.0000000000000000, -0.0012911700000000 ] - [ 0.0004425700000000, 0.0002331600000000, -0.0006293100000000 ] - [ 0.0000000000000000, 0.0000900500000000, -0.0004276300000000 ] - [ -0.0004425700000000, 0.0002331600000000, -0.0006293100000000 ] - [ 0.0004425700000000, -0.0002331600000000, -0.0006293100000000 ] - [ 0.0000000000000000, -0.0000900500000000, -0.0004276300000000 ] - [ -0.0004425700000000, -0.0002331600000000, -0.0006293100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0190391300000000 ] - [ 0.0009362700000000, 0.0000000000000000, -0.0026788600000000 ] - [ -0.0009362700000000, 0.0000000000000000, -0.0026788600000000 ] - [ 0.0000000000000000, 0.0009362700000000, -0.0026788600000000 ] - [ 0.0003183600000000, 0.0003183600000000, -0.0017435700000000 ] - [ -0.0003183600000000, 0.0003183600000000, -0.0017435700000000 ] - [ 0.0000000000000000, -0.0009362700000000, -0.0026788600000000 ] - [ 0.0003183600000000, -0.0003183600000000, -0.0017435700000000 ] - [ -0.0003183600000000, -0.0003183600000000, -0.0017435700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057094300000000 ] - [ 0.0000779900000000, 0.0000000000000000, -0.0011948400000000 ] - [ -0.0000779900000000, 0.0000000000000000, -0.0011948400000000 ] - [ 0.0000000000000000, 0.0000779900000000, -0.0011948400000000 ] - [ 0.0000234300000000, 0.0000234300000000, -0.0004767100000000 ] - [ -0.0000234300000000, 0.0000234300000000, -0.0004767100000000 ] - [ 0.0000000000000000, -0.0000779900000000, -0.0011948400000000 ] - [ 0.0000234300000000, -0.0000234300000000, -0.0004767100000000 ] - [ -0.0000234300000000, -0.0000234300000000, -0.0004767100000000 ] - [ 0.0000000000000000, 0.0239512300000000, -0.0042118800000000 ] - [ 0.0007894900000000, 0.0017100200000000, -0.0014401700000000 ] - [ -0.0007894900000000, 0.0017100200000000, -0.0014401700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025397800000000 ] - [ 0.0003002800000000, 0.0000000000000000, -0.0017062300000000 ] - [ -0.0003002800000000, 0.0000000000000000, -0.0017062300000000 ] - [ 0.0000000000000000, -0.0239512300000000, -0.0042118800000000 ] - [ 0.0007894900000000, -0.0017100200000000, -0.0014401700000000 ] - [ -0.0007894900000000, -0.0017100200000000, -0.0014401700000000 ] - [ 0.0239512300000000, 0.0000000000000000, -0.0042118800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025397800000000 ] - [ -0.0239512300000000, 0.0000000000000000, -0.0042118800000000 ] - [ 0.0017100200000000, 0.0007894900000000, -0.0014401700000000 ] - [ 0.0000000000000000, 0.0003002800000000, -0.0017062300000000 ] - [ -0.0017100200000000, 0.0007894900000000, -0.0014401700000000 ] - [ 0.0017100200000000, -0.0007894900000000, -0.0014401700000000 ] - [ 0.0000000000000000, -0.0003002800000000, -0.0017062300000000 ] - [ -0.0017100200000000, -0.0007894900000000, -0.0014401700000000 ] - [ 0.0000000000000000, -0.0020191400000000, 0.0003317300000000 ] - [ -0.0001946800000000, -0.0004537200000000, 0.0010461100000000 ] - [ 0.0001946800000000, -0.0004537200000000, 0.0010461100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009314000000000 ] - [ -0.0000563400000000, 0.0000000000000000, 0.0012016400000000 ] - [ 0.0000563400000000, 0.0000000000000000, 0.0012016400000000 ] - [ 0.0000000000000000, 0.0020191400000000, 0.0003317300000000 ] - [ -0.0001946800000000, 0.0004537200000000, 0.0010461100000000 ] - [ 0.0001946800000000, 0.0004537200000000, 0.0010461100000000 ] - [ -0.0020191400000000, 0.0000000000000000, 0.0003317300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009314000000000 ] - [ 0.0020191400000000, 0.0000000000000000, 0.0003317300000000 ] - [ -0.0004537200000000, -0.0001946800000000, 0.0010461100000000 ] - [ 0.0000000000000000, -0.0000563400000000, 0.0012016400000000 ] - [ 0.0004537200000000, -0.0001946800000000, 0.0010461100000000 ] - [ -0.0004537200000000, 0.0001946800000000, 0.0010461100000000 ] - [ 0.0000000000000000, 0.0000563400000000, 0.0012016400000000 ] - [ 0.0004537200000000, 0.0001946800000000, 0.0010461100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4015663300000000 ] - [ -0.0008621000000000, 0.0000000000000000, 0.0052347000000000 ] - [ 0.0008621000000000, 0.0000000000000000, 0.0052347000000000 ] - [ 0.0000000000000000, -0.0008621000000000, 0.0052347000000000 ] - [ -0.0004159400000000, -0.0004159400000000, 0.0024238900000000 ] - [ 0.0004159400000000, -0.0004159400000000, 0.0024238900000000 ] - [ 0.0000000000000000, 0.0008621000000000, 0.0052347000000000 ] - [ -0.0004159400000000, 0.0004159400000000, 0.0024238900000000 ] - [ 0.0004159400000000, 0.0004159400000000, 0.0024238900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0142299000000000 ] - [ -0.0009652400000000, 0.0000000000000000, -0.0017248600000000 ] - [ 0.0009652400000000, 0.0000000000000000, -0.0017248600000000 ] - [ 0.0000000000000000, -0.0009652400000000, -0.0017248600000000 ] - [ -0.0006753800000000, -0.0006753800000000, -0.0012764500000000 ] - [ 0.0006753800000000, -0.0006753800000000, -0.0012764500000000 ] - [ 0.0000000000000000, 0.0009652400000000, -0.0017248600000000 ] - [ -0.0006753800000000, 0.0006753800000000, -0.0012764500000000 ] - [ 0.0006753800000000, 0.0006753800000000, -0.0012764500000000 ]