# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/afde7b72-8460-40f6-9089-d46e80c1c8a6/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 CsSr2Nb3O10 / P4/mmm (123) / materials id 22264](https://mdr.nims.go.jp/datasets/6ace3e1b-cefd-4ad0-9398-c970b06e403c) ## 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: - [ 3.961180100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.961180100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.382937139999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.601839230000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398160770000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744915520000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744915520000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255084480000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255084480000000 ] mass: 15.999400 - 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, 0.127909360000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.872090640000000 ] mass: 15.999400 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.855401640000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.144598360000000 ] mass: 87.620000 - symbol: Nb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.718174830000000 ] mass: 92.906380 - symbol: Nb # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.281825170000000 ] mass: 92.906380 - symbol: Nb # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.252450021143952, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.252450021143952, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.065007091357067 ] # c*unit_cell: lattice: - [ 3.961180100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.961180100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.382937139999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.601839230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398160770000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744915520000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744915520000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255084480000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255084480000000 ] mass: 15.999400 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, 0.127909360000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.872090640000000 ] mass: 15.999400 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.855401640000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.144598360000000 ] mass: 87.620000 reduced_to: 12 - symbol: Nb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.718174830000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.281825170000000 ] mass: 92.906380 reduced_to: 14 - symbol: Nb # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 16supercell: lattice: - [ 11.883540300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.883540300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.382937139999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.601839230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.601839230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.601839230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.601839230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.601839230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.601839230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.601839230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.601839230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.601839230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398160770000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.398160770000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.398160770000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.398160770000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.398160770000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.398160770000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.398160770000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.398160770000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.398160770000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.744915520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744915520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.744915520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.744915520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.744915520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.744915520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.744915520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.744915520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.744915520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.744915520000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.744915520000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.744915520000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744915520000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.744915520000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.744915520000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.744915520000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.744915520000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.744915520000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.255084480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255084480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.255084480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.255084480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.255084480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.255084480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.255084480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.255084480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.255084480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.255084480000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.255084480000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.255084480000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255084480000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.255084480000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.255084480000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.255084480000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.255084480000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.255084480000000 ] mass: 15.999400 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, 0.127909360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.127909360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.127909360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.127909360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.127909360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.127909360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.127909360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.127909360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.127909360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.872090640000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.872090640000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.872090640000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.872090640000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.872090640000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.872090640000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.872090640000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.872090640000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.872090640000000 ] mass: 15.999400 reduced_to: 82 - symbol: Sr # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.855401640000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.855401640000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.855401640000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.855401640000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.855401640000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.855401640000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.855401640000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.855401640000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.855401640000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.144598360000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.144598360000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.144598360000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.144598360000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.144598360000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.144598360000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.144598360000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.144598360000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.144598360000000 ] mass: 87.620000 reduced_to: 100 - symbol: Nb # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.718174830000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.718174830000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.718174830000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.718174830000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.718174830000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.718174830000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.718174830000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.718174830000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.718174830000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.281825170000000 ] mass: 92.906380 reduced_to: 118 - symbol: Nb # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.281825170000000 ] mass: 92.906380 reduced_to: 118 - symbol: Nb # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.281825170000000 ] mass: 92.906380 reduced_to: 118 - symbol: Nb # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.281825170000000 ] mass: 92.906380 reduced_to: 118 - symbol: Nb # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.281825170000000 ] mass: 92.906380 reduced_to: 118 - symbol: Nb # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.281825170000000 ] mass: 92.906380 reduced_to: 118 - symbol: Nb # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.281825170000000 ] mass: 92.906380 reduced_to: 118 - symbol: Nb # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.281825170000000 ] mass: 92.906380 reduced_to: 118 - symbol: Nb # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.281825170000000 ] mass: 92.906380 reduced_to: 118 - symbol: Nb # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 127 - symbol: Nb # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 127 - symbol: Nb # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 127 - symbol: Nb # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 127 - symbol: Nb # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 127 - symbol: Nb # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 127 - symbol: Nb # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 127 - symbol: Nb # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 127 - symbol: Nb # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 127 - symbol: Cs # 136 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 136 - symbol: Cs # 137 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 136 - symbol: Cs # 138 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 136 - symbol: Cs # 139 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 136 - symbol: Cs # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 136 - symbol: Cs # 141 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 136 - symbol: Cs # 142 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 136 - symbol: Cs # 143 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 136 - symbol: Cs # 144 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 136born_effective_charge:- # 1 (O) - [ -1.118998140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.118998140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.700158340000000 ]- # 2 (O) - [ -1.118998140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.118998140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.700158340000000 ]- # 3 (O) - [ -5.926875940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.908333190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.316487150000000 ]- # 4 (O) - [ -1.908333190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.926875940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.316487150000000 ]- # 5 (O) - [ -5.926875940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.908333190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.316487150000000 ]- # 6 (O) - [ -1.908333190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.926875940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.316487150000000 ]- # 7 (O) - [ -1.918540980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.869962930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.111363280000000 ]- # 8 (O) - [ -6.869962930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.918540980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.111363280000000 ]- # 9 (O) - [ -2.010849910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.010849910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.919846040000000 ]- # 10 (O) - [ -2.010849910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.010849910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.919846040000000 ]- # 11 (Sr) - [ 2.550384470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.550384470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.131311380000000 ]- # 12 (Sr) - [ 2.550384470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.550384470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.131311380000000 ]- # 13 (Nb) - [ 7.612241770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.612241770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.366633180000000 ]- # 14 (Nb) - [ 7.612241770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.612241770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.366633180000000 ]- # 15 (Nb) - [ 9.009574400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.009574400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.704740100000000 ]- # 16 (Cs) - [ 1.383791430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.383791430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.028054680000000 ]dielectric_constant: - [ 5.214605320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.214605320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.379297450000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0243483700000000, 0.0000000000000000, 0.0010931000000000 ] - [ 0.0011865200000000, 0.0000000000000000, 0.0012337800000000 ] - [ 0.0011810100000000, 0.0000000000000000, -0.0008832600000000 ] - [ -0.0007956900000000, 0.0000016300000000, 0.0001809200000000 ] - [ 0.0003449200000000, 0.0002844900000000, 0.0006097000000000 ] - [ 0.0003437300000000, -0.0002815600000000, -0.0002665800000000 ] - [ -0.0007956900000000, -0.0000016300000000, 0.0001809200000000 ] - [ 0.0003449200000000, -0.0002844900000000, 0.0006097000000000 ] - [ 0.0003437300000000, 0.0002815600000000, -0.0002665800000000 ] - [ -0.0018821000000000, 0.0000000000000000, -0.0001595700000000 ] - [ 0.0005525400000000, 0.0000000000000000, -0.0011765700000000 ] - [ 0.0005489800000000, 0.0000000000000000, 0.0008297500000000 ] - [ -0.0006549600000000, 0.0000018000000000, -0.0001719400000000 ] - [ 0.0004599900000000, 0.0003542700000000, -0.0008868100000000 ] - [ 0.0004559600000000, -0.0003499700000000, 0.0005435600000000 ] - [ -0.0006549600000000, -0.0000018000000000, -0.0001719400000000 ] - [ 0.0004599900000000, -0.0003542700000000, -0.0008868100000000 ] - [ 0.0004559600000000, 0.0003499700000000, 0.0005435600000000 ] - [ 0.0037575000000000, 0.0000000000000000, 0.0118985300000000 ] - [ 0.0033994600000000, 0.0000000000000000, 0.0019712400000000 ] - [ 0.0037220700000000, 0.0000000000000000, -0.0078494300000000 ] - [ -0.0004989200000000, 0.0001900000000000, 0.0020498300000000 ] - [ 0.0010203700000000, 0.0000004600000000, 0.0019673300000000 ] - [ -0.0004813200000000, -0.0001918800000000, 0.0018890800000000 ] - [ -0.0004989200000000, -0.0001900000000000, 0.0020498300000000 ] - [ 0.0010203700000000, -0.0000004600000000, 0.0019673300000000 ] - [ -0.0004813200000000, 0.0001918800000000, 0.0018890800000000 ] - [ -0.0028112900000000, -0.0000705700000000, 0.0019548700000000 ] - [ 0.0005451700000000, 0.0010169200000000, 0.0022688300000000 ] - [ 0.0005470900000000, -0.0010084300000000, 0.0016722900000000 ] - [ -0.0000332300000000, 0.0000000000000000, 0.0019664900000000 ] - [ 0.0001200700000000, 0.0000000000000000, 0.0021396000000000 ] - [ 0.0001231000000000, 0.0000000000000000, 0.0017983700000000 ] - [ -0.0028112900000000, 0.0000705700000000, 0.0019548700000000 ] - [ 0.0005451700000000, -0.0010169200000000, 0.0022688300000000 ] - [ 0.0005470900000000, 0.0010084300000000, 0.0016722900000000 ] - [ -0.0004316600000000, 0.0000000000000000, -0.0020688600000000 ] - [ 0.0008252100000000, 0.0000000000000000, -0.0019693400000000 ] - [ -0.0004218000000000, 0.0000000000000000, -0.0018720800000000 ] - [ -0.0003142300000000, 0.0000464100000000, -0.0020267400000000 ] - [ 0.0006333400000000, 0.0000000200000000, -0.0019702600000000 ] - [ -0.0003135000000000, -0.0000466200000000, -0.0019121200000000 ] - [ -0.0003142300000000, -0.0000464100000000, -0.0020267400000000 ] - [ 0.0006333400000000, -0.0000000200000000, -0.0019702600000000 ] - [ -0.0003135000000000, 0.0000466200000000, -0.0019121200000000 ] - [ -0.0002024600000000, -0.0000047900000000, -0.0019715400000000 ] - [ 0.0001025400000000, 0.0000966700000000, -0.0021163900000000 ] - [ 0.0001031900000000, -0.0000969800000000, -0.0018230900000000 ] - [ -0.0001153600000000, 0.0000000000000000, -0.0019692800000000 ] - [ 0.0000524500000000, 0.0000000000000000, -0.0020816200000000 ] - [ 0.0000526900000000, 0.0000000000000000, -0.0018576300000000 ] - [ -0.0002024600000000, 0.0000047900000000, -0.0019715400000000 ] - [ 0.0001025400000000, -0.0000966700000000, -0.0021163900000000 ] - [ 0.0001031900000000, 0.0000969800000000, -0.0018230900000000 ] - [ -0.0001348400000000, -0.0000140400000000, -0.0000052200000000 ] - [ 0.0000561000000000, 0.0001334500000000, 0.0000653700000000 ] - [ 0.0000592700000000, -0.0001361300000000, -0.0000666200000000 ] - [ -0.0000733900000000, 0.0000000000000000, -0.0000019200000000 ] - [ 0.0000349900000000, 0.0000000000000000, 0.0000257200000000 ] - [ 0.0000359600000000, 0.0000000000000000, -0.0000267600000000 ] - [ -0.0001348400000000, 0.0000140400000000, -0.0000052200000000 ] - [ 0.0000561000000000, -0.0001334500000000, 0.0000653700000000 ] - [ 0.0000592700000000, 0.0001361300000000, -0.0000666200000000 ] - [ -0.0002658100000000, 0.0000000000000000, 0.0001428000000000 ] - [ 0.0007161400000000, 0.0000000000000000, 0.0000000700000000 ] - [ -0.0002333500000000, 0.0000000000000000, -0.0001515800000000 ] - [ -0.0001550500000000, 0.0000334700000000, 0.0000400900000000 ] - [ 0.0003029100000000, -0.0000000500000000, -0.0000004700000000 ] - [ -0.0001471000000000, -0.0000354500000000, -0.0000420900000000 ] - [ -0.0001550500000000, -0.0000334700000000, 0.0000400900000000 ] - [ 0.0003029100000000, 0.0000000500000000, -0.0000004700000000 ] - [ -0.0001471000000000, 0.0000354500000000, -0.0000420900000000 ] - [ -0.0001309700000000, 0.0000000000000000, -0.0026692200000000 ] - [ 0.0001220600000000, 0.0000000000000000, -0.0026175900000000 ] - [ 0.0001253400000000, 0.0000000000000000, -0.0026798600000000 ] - [ -0.0001069600000000, -0.0000014100000000, -0.0026518000000000 ] - [ 0.0000565100000000, 0.0000260500000000, -0.0027249300000000 ] - [ 0.0000572700000000, -0.0000264200000000, -0.0025703800000000 ] - [ -0.0001069600000000, 0.0000014100000000, -0.0026518000000000 ] - [ 0.0000565100000000, -0.0000260500000000, -0.0027249300000000 ] - [ 0.0000572700000000, 0.0000264200000000, -0.0025703800000000 ] - [ 0.0009338200000000, 0.0000000000000000, 0.0024996000000000 ] - [ 0.0007913000000000, 0.0000000000000000, 0.0038483900000000 ] - [ 0.0007922500000000, 0.0000000000000000, 0.0014598600000000 ] - [ -0.0001668500000000, -0.0000042500000000, 0.0026406500000000 ] - [ 0.0001048500000000, 0.0000891700000000, 0.0028730800000000 ] - [ 0.0001074700000000, -0.0000898400000000, 0.0024198500000000 ] - [ -0.0001668500000000, 0.0000042500000000, 0.0026406500000000 ] - [ 0.0001048500000000, -0.0000891700000000, 0.0028730800000000 ] - [ 0.0001074700000000, 0.0000898400000000, 0.0024198500000000 ] - [ 0.0002834900000000, -0.0007900600000000, -0.0011704600000000 ] - [ -0.0005183500000000, 0.0000007400000000, -0.0003983100000000 ] - [ 0.0002616200000000, 0.0007970400000000, 0.0003749100000000 ] - [ 0.0001142100000000, 0.0000000000000000, -0.0004997700000000 ] - [ -0.0002347700000000, 0.0000000000000000, -0.0003981700000000 ] - [ 0.0001078000000000, 0.0000000000000000, -0.0002935700000000 ] - [ 0.0002834900000000, 0.0007900600000000, -0.0011704600000000 ] - [ -0.0005183500000000, -0.0000007400000000, -0.0003983100000000 ] - [ 0.0002616200000000, -0.0007970400000000, 0.0003749100000000 ] - [ 0.0001213900000000, -0.0000298800000000, 0.0004679100000000 ] - [ -0.0002371100000000, -0.0000003500000000, 0.0003993200000000 ] - [ 0.0001157300000000, 0.0000332300000000, 0.0003337700000000 ] - [ 0.0000909100000000, 0.0000000000000000, 0.0004453000000000 ] - [ -0.0001800000000000, 0.0000000000000000, 0.0003980900000000 ] - [ 0.0000882800000000, 0.0000000000000000, 0.0003535900000000 ] - [ 0.0001213900000000, 0.0000298800000000, 0.0004679100000000 ] - [ -0.0002371100000000, 0.0000003500000000, 0.0003993200000000 ] - [ 0.0001157300000000, -0.0000332300000000, 0.0003337700000000 ] - [ 0.0227754200000000, 0.0000000000000000, -0.0062429300000000 ] - [ -0.0063740000000000, 0.0000000000000000, -0.0067954000000000 ] - [ -0.0063539200000000, 0.0000000000000000, -0.0039864100000000 ] - [ 0.0012271900000000, 0.0000247900000000, -0.0053917600000000 ] - [ -0.0006143000000000, -0.0008502900000000, -0.0060193000000000 ] - [ -0.0006241700000000, 0.0008432300000000, -0.0047526200000000 ] - [ 0.0012271900000000, -0.0000247900000000, -0.0053917600000000 ] - [ -0.0006143000000000, 0.0008502900000000, -0.0060193000000000 ] - [ -0.0006241700000000, -0.0008432300000000, -0.0047526200000000 ] - [ 0.0011620000000000, 0.0000000000000000, 0.0053885200000000 ] - [ -0.0004760300000000, 0.0000000000000000, 0.0065190800000000 ] - [ -0.0004790000000000, 0.0000000000000000, 0.0042601100000000 ] - [ 0.0006697400000000, 0.0000004800000000, 0.0053915900000000 ] - [ -0.0003392600000000, -0.0001555400000000, 0.0061872900000000 ] - [ -0.0003404800000000, 0.0001548000000000, 0.0045877500000000 ] - [ 0.0006697400000000, -0.0000004800000000, 0.0053915900000000 ] - [ -0.0003392600000000, 0.0001555400000000, 0.0061872900000000 ] - [ -0.0003404800000000, -0.0001548000000000, 0.0045877500000000 ] - [ 0.0005691200000000, 0.0000000000000000, 0.0000613900000000 ] - [ -0.0004272500000000, 0.0000000000000000, -0.0008622700000000 ] - [ -0.0004489000000000, 0.0000000000000000, 0.0008532000000000 ] - [ 0.0003277700000000, 0.0000075400000000, 0.0000072500000000 ] - [ -0.0001633600000000, -0.0001045100000000, -0.0001344000000000 ] - [ -0.0001695100000000, 0.0001089100000000, 0.0001364300000000 ] - [ 0.0003277700000000, -0.0000075400000000, 0.0000072500000000 ] - [ -0.0001633600000000, 0.0001045100000000, -0.0001344000000000 ] - [ -0.0001695100000000, -0.0001089100000000, 0.0001364300000000 ] - [ 0.0008577300000000, -0.0003396000000000, 0.0001576100000000 ] - [ -0.0007470700000000, -0.0000009200000000, 0.0000004100000000 ] - [ 0.0008289500000000, 0.0003669800000000, -0.0001812800000000 ] - [ 0.0001419300000000, 0.0000000000000000, 0.0000013200000000 ] - [ -0.0002683900000000, 0.0000000000000000, -0.0000002400000000 ] - [ 0.0001401100000000, 0.0000000000000000, -0.0000037300000000 ] - [ 0.0008577300000000, 0.0003396000000000, 0.0001576100000000 ] - [ -0.0007470700000000, 0.0000009200000000, 0.0000004100000000 ] - [ 0.0008289500000000, -0.0003669800000000, -0.0001812800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.3900249200000000 ] - [ -0.0010600600000000, 0.0000000000000000, -0.0049326100000000 ] - [ 0.0010600600000000, 0.0000000000000000, -0.0049326100000000 ] - [ 0.0000000000000000, -0.0010600600000000, -0.0049326100000000 ] - [ -0.0004403400000000, -0.0004403400000000, -0.0020908000000000 ] - [ 0.0004403400000000, -0.0004403400000000, -0.0020908000000000 ] - [ 0.0000000000000000, 0.0010600600000000, -0.0049326100000000 ] - [ -0.0004403400000000, 0.0004403400000000, -0.0020908000000000 ] - [ 0.0004403400000000, 0.0004403400000000, -0.0020908000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0135609400000000 ] - [ -0.0010019800000000, 0.0000000000000000, 0.0016055200000000 ] - [ 0.0010019800000000, 0.0000000000000000, 0.0016055200000000 ] - [ 0.0000000000000000, -0.0010019800000000, 0.0016055200000000 ] - [ -0.0007123900000000, -0.0007123900000000, 0.0010905400000000 ] - [ 0.0007123900000000, -0.0007123900000000, 0.0010905400000000 ] - [ 0.0000000000000000, 0.0010019800000000, 0.0016055200000000 ] - [ -0.0007123900000000, 0.0007123900000000, 0.0010905400000000 ] - [ 0.0007123900000000, 0.0007123900000000, 0.0010905400000000 ] - [ 0.0233331100000000, 0.0000000000000000, 0.0043809600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026768800000000 ] - [ -0.0233331100000000, 0.0000000000000000, 0.0043809600000000 ] - [ 0.0016782600000000, 0.0008470000000000, 0.0015693100000000 ] - [ 0.0000000000000000, 0.0003212400000000, 0.0018569200000000 ] - [ -0.0016782600000000, 0.0008470000000000, 0.0015693100000000 ] - [ 0.0016782600000000, -0.0008470000000000, 0.0015693100000000 ] - [ 0.0000000000000000, -0.0003212400000000, 0.0018569200000000 ] - [ -0.0016782600000000, -0.0008470000000000, 0.0015693100000000 ] - [ 0.0000000000000000, 0.0233331100000000, 0.0043809600000000 ] - [ 0.0008470000000000, 0.0016782600000000, 0.0015693100000000 ] - [ -0.0008470000000000, 0.0016782600000000, 0.0015693100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026768800000000 ] - [ 0.0003212400000000, 0.0000000000000000, 0.0018569200000000 ] - [ -0.0003212400000000, 0.0000000000000000, 0.0018569200000000 ] - [ 0.0000000000000000, -0.0233331100000000, 0.0043809600000000 ] - [ 0.0008470000000000, -0.0016782600000000, 0.0015693100000000 ] - [ -0.0008470000000000, -0.0016782600000000, 0.0015693100000000 ] - [ -0.0017444800000000, 0.0000000000000000, -0.0004083500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010362800000000 ] - [ 0.0017444800000000, 0.0000000000000000, -0.0004083500000000 ] - [ -0.0003806300000000, -0.0001774900000000, -0.0011913900000000 ] - [ 0.0000000000000000, -0.0000473100000000, -0.0013511300000000 ] - [ 0.0003806300000000, -0.0001774900000000, -0.0011913900000000 ] - [ -0.0003806300000000, 0.0001774900000000, -0.0011913900000000 ] - [ 0.0000000000000000, 0.0000473100000000, -0.0013511300000000 ] - [ 0.0003806300000000, 0.0001774900000000, -0.0011913900000000 ] - [ 0.0000000000000000, -0.0017444800000000, -0.0004083500000000 ] - [ -0.0001774900000000, -0.0003806300000000, -0.0011913900000000 ] - [ 0.0001774900000000, -0.0003806300000000, -0.0011913900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010362800000000 ] - [ -0.0000473100000000, 0.0000000000000000, -0.0013511300000000 ] - [ 0.0000473100000000, 0.0000000000000000, -0.0013511300000000 ] - [ 0.0000000000000000, 0.0017444800000000, -0.0004083500000000 ] - [ -0.0001774900000000, 0.0003806300000000, -0.0011913900000000 ] - [ 0.0001774900000000, 0.0003806300000000, -0.0011913900000000 ] - [ 0.0000000000000000, 0.0023506600000000, 0.0014992900000000 ] - [ 0.0002551400000000, 0.0005901000000000, 0.0005712200000000 ] - [ -0.0002551400000000, 0.0005901000000000, 0.0005712200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007220500000000 ] - [ 0.0001113000000000, 0.0000000000000000, 0.0003992000000000 ] - [ -0.0001113000000000, 0.0000000000000000, 0.0003992000000000 ] - [ 0.0000000000000000, -0.0023506600000000, 0.0014992900000000 ] - [ 0.0002551400000000, -0.0005901000000000, 0.0005712200000000 ] - [ -0.0002551400000000, -0.0005901000000000, 0.0005712200000000 ] - [ 0.0023506600000000, 0.0000000000000000, 0.0014992900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007220500000000 ] - [ -0.0023506600000000, 0.0000000000000000, 0.0014992900000000 ] - [ 0.0005901000000000, 0.0002551400000000, 0.0005712200000000 ] - [ 0.0000000000000000, 0.0001113000000000, 0.0003992000000000 ] - [ -0.0005901000000000, 0.0002551400000000, 0.0005712200000000 ] - [ 0.0005901000000000, -0.0002551400000000, 0.0005712200000000 ] - [ 0.0000000000000000, -0.0001113000000000, 0.0003992000000000 ] - [ -0.0005901000000000, -0.0002551400000000, 0.0005712200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056901000000000 ] - [ 0.0001337700000000, 0.0000000000000000, -0.0000744700000000 ] - [ -0.0001337700000000, 0.0000000000000000, -0.0000744700000000 ] - [ 0.0000000000000000, 0.0001337700000000, -0.0000744700000000 ] - [ 0.0000302100000000, 0.0000302100000000, -0.0009374800000000 ] - [ -0.0000302100000000, 0.0000302100000000, -0.0009374800000000 ] - [ 0.0000000000000000, -0.0001337700000000, -0.0000744700000000 ] - [ 0.0000302100000000, -0.0000302100000000, -0.0009374800000000 ] - [ -0.0000302100000000, -0.0000302100000000, -0.0009374800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0282695200000000 ] - [ 0.0011082900000000, 0.0000000000000000, 0.0042158800000000 ] - [ -0.0011082900000000, 0.0000000000000000, 0.0042158800000000 ] - [ 0.0000000000000000, 0.0011082900000000, 0.0042158800000000 ] - [ 0.0002813300000000, 0.0002813300000000, 0.0031780200000000 ] - [ -0.0002813300000000, 0.0002813300000000, 0.0031780200000000 ] - [ 0.0000000000000000, -0.0011082900000000, 0.0042158800000000 ] - [ 0.0002813300000000, -0.0002813300000000, 0.0031780200000000 ] - [ -0.0002813300000000, -0.0002813300000000, 0.0031780200000000 ] - [ -0.0021693500000000, -0.0021693500000000, -0.0019290600000000 ] - [ 0.0000000000000000, -0.0004500300000000, -0.0007145100000000 ] - [ 0.0021693500000000, -0.0021693500000000, -0.0019290600000000 ] - [ -0.0004500300000000, 0.0000000000000000, -0.0007145100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005234800000000 ] - [ 0.0004500300000000, 0.0000000000000000, -0.0007145100000000 ] - [ -0.0021693500000000, 0.0021693500000000, -0.0019290600000000 ] - [ 0.0000000000000000, 0.0004500300000000, -0.0007145100000000 ] - [ 0.0021693500000000, 0.0021693500000000, -0.0019290600000000 ] - [ -0.0001410000000000, -0.0001410000000000, -0.0014296100000000 ] - [ 0.0000000000000000, -0.0000852800000000, -0.0008287400000000 ] - [ 0.0001410000000000, -0.0001410000000000, -0.0014296100000000 ] - [ -0.0000852800000000, 0.0000000000000000, -0.0008287400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006024300000000 ] - [ 0.0000852800000000, 0.0000000000000000, -0.0008287400000000 ] - [ -0.0001410000000000, 0.0001410000000000, -0.0014296100000000 ] - [ 0.0000000000000000, 0.0000852800000000, -0.0008287400000000 ] - [ 0.0001410000000000, 0.0001410000000000, -0.0014296100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3506270300000000 ] - [ -0.0079641100000000, 0.0000000000000000, -0.0002433200000000 ] - [ 0.0079641100000000, 0.0000000000000000, -0.0002433200000000 ] - [ 0.0000000000000000, -0.0079641100000000, -0.0002433200000000 ] - [ -0.0010014800000000, -0.0010014800000000, -0.0028993600000000 ] - [ 0.0010014800000000, -0.0010014800000000, -0.0028993600000000 ] - [ 0.0000000000000000, 0.0079641100000000, -0.0002433200000000 ] - [ -0.0010014800000000, 0.0010014800000000, -0.0028993600000000 ] - [ 0.0010014800000000, 0.0010014800000000, -0.0028993600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0070153500000000 ] - [ 0.0013467100000000, 0.0000000000000000, 0.0021214600000000 ] - [ -0.0013467100000000, 0.0000000000000000, 0.0021214600000000 ] - [ 0.0000000000000000, 0.0013467100000000, 0.0021214600000000 ] - [ 0.0004397500000000, 0.0004397500000000, 0.0032257200000000 ] - [ -0.0004397500000000, 0.0004397500000000, 0.0032257200000000 ] - [ 0.0000000000000000, -0.0013467100000000, 0.0021214600000000 ] - [ 0.0004397500000000, -0.0004397500000000, 0.0032257200000000 ] - [ -0.0004397500000000, -0.0004397500000000, 0.0032257200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0149837600000000 ] - [ -0.0017995000000000, 0.0000000000000000, -0.0033947100000000 ] - [ 0.0017995000000000, 0.0000000000000000, -0.0033947100000000 ] - [ 0.0000000000000000, -0.0017995000000000, -0.0033947100000000 ] - [ -0.0005428200000000, -0.0005428200000000, -0.0019576000000000 ] - [ 0.0005428200000000, -0.0005428200000000, -0.0019576000000000 ] - [ 0.0000000000000000, 0.0017995000000000, -0.0033947100000000 ] - [ -0.0005428200000000, 0.0005428200000000, -0.0019576000000000 ] - [ 0.0005428200000000, 0.0005428200000000, -0.0019576000000000 ] - [ 0.0028177600000000, 0.0028177600000000, -0.0004229300000000 ] - [ 0.0000000000000000, -0.0000001800000000, 0.0006004400000000 ] - [ -0.0028177600000000, 0.0028177600000000, -0.0004229300000000 ] - [ -0.0000001800000000, 0.0000000000000000, 0.0006004400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004468800000000 ] - [ 0.0000001800000000, 0.0000000000000000, 0.0006004400000000 ] - [ 0.0028177600000000, -0.0028177600000000, -0.0004229300000000 ] - [ 0.0000000000000000, 0.0000001800000000, 0.0006004400000000 ] - [ -0.0028177600000000, -0.0028177600000000, -0.0004229300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.3689787400000000 ] - [ 0.0010472100000000, 0.0000000000000000, 0.0052457300000000 ] - [ -0.0010472100000000, 0.0000000000000000, 0.0052457300000000 ] - [ 0.0000000000000000, 0.0010472100000000, 0.0052457300000000 ] - [ 0.0004385600000000, 0.0004385600000000, 0.0024228300000000 ] - [ -0.0004385600000000, 0.0004385600000000, 0.0024228300000000 ] - [ 0.0000000000000000, -0.0010472100000000, 0.0052457300000000 ] - [ 0.0004385600000000, -0.0004385600000000, 0.0024228300000000 ] - [ -0.0004385600000000, -0.0004385600000000, 0.0024228300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0139577500000000 ] - [ 0.0009995600000000, 0.0000000000000000, -0.0019295800000000 ] - [ -0.0009995600000000, 0.0000000000000000, -0.0019295800000000 ] - [ 0.0000000000000000, 0.0009995600000000, -0.0019295800000000 ] - [ 0.0007111400000000, 0.0007111400000000, -0.0014194800000000 ] - [ -0.0007111400000000, 0.0007111400000000, -0.0014194800000000 ] - [ 0.0000000000000000, -0.0009995600000000, -0.0019295800000000 ] - [ 0.0007111400000000, -0.0007111400000000, -0.0014194800000000 ] - [ -0.0007111400000000, -0.0007111400000000, -0.0014194800000000 ] - [ -0.0230801900000000, 0.0000000000000000, -0.0005196500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012717500000000 ] - [ 0.0230801900000000, 0.0000000000000000, -0.0005196500000000 ] - [ -0.0016777300000000, -0.0008460900000000, 0.0023711100000000 ] - [ 0.0000000000000000, -0.0003210800000000, 0.0020852800000000 ] - [ 0.0016777300000000, -0.0008460900000000, 0.0023711100000000 ] - [ -0.0016777300000000, 0.0008460900000000, 0.0023711100000000 ] - [ 0.0000000000000000, 0.0003210800000000, 0.0020852800000000 ] - [ 0.0016777300000000, 0.0008460900000000, 0.0023711100000000 ] - [ 0.0000000000000000, -0.0230801900000000, -0.0005196500000000 ] - [ -0.0008460900000000, -0.0016777300000000, 0.0023711100000000 ] - [ 0.0008460900000000, -0.0016777300000000, 0.0023711100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012717500000000 ] - [ -0.0003210800000000, 0.0000000000000000, 0.0020852800000000 ] - [ 0.0003210800000000, 0.0000000000000000, 0.0020852800000000 ] - [ 0.0000000000000000, 0.0230801900000000, -0.0005196500000000 ] - [ -0.0008460900000000, 0.0016777300000000, 0.0023711100000000 ] - [ 0.0008460900000000, 0.0016777300000000, 0.0023711100000000 ] - [ 0.0017584800000000, 0.0000000000000000, -0.0035331600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029050700000000 ] - [ -0.0017584800000000, 0.0000000000000000, -0.0035331600000000 ] - [ 0.0003810300000000, 0.0001781100000000, -0.0027498500000000 ] - [ 0.0000000000000000, 0.0000475000000000, -0.0025907500000000 ] - [ -0.0003810300000000, 0.0001781100000000, -0.0027498500000000 ] - [ 0.0003810300000000, -0.0001781100000000, -0.0027498500000000 ] - [ 0.0000000000000000, -0.0000475000000000, -0.0025907500000000 ] - [ -0.0003810300000000, -0.0001781100000000, -0.0027498500000000 ] - [ 0.0000000000000000, 0.0017584800000000, -0.0035331600000000 ] - [ 0.0001781100000000, 0.0003810300000000, -0.0027498500000000 ] - [ -0.0001781100000000, 0.0003810300000000, -0.0027498500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029050700000000 ] - [ 0.0000475000000000, 0.0000000000000000, -0.0025907500000000 ] - [ -0.0000475000000000, 0.0000000000000000, -0.0025907500000000 ] - [ 0.0000000000000000, -0.0017584800000000, -0.0035331600000000 ] - [ 0.0001781100000000, -0.0003810300000000, -0.0027498500000000 ] - [ -0.0001781100000000, -0.0003810300000000, -0.0027498500000000 ] - [ 0.0000000000000000, -0.0023226200000000, -0.0014930800000000 ] - [ -0.0002535400000000, -0.0005854200000000, -0.0005731300000000 ] - [ 0.0002535400000000, -0.0005854200000000, -0.0005731300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007239700000000 ] - [ -0.0001102300000000, 0.0000000000000000, -0.0004011000000000 ] - [ 0.0001102300000000, 0.0000000000000000, -0.0004011000000000 ] - [ 0.0000000000000000, 0.0023226200000000, -0.0014930800000000 ] - [ -0.0002535400000000, 0.0005854200000000, -0.0005731300000000 ] - [ 0.0002535400000000, 0.0005854200000000, -0.0005731300000000 ] - [ -0.0023226200000000, 0.0000000000000000, -0.0014930800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007239700000000 ] - [ 0.0023226200000000, 0.0000000000000000, -0.0014930800000000 ] - [ -0.0005854200000000, -0.0002535400000000, -0.0005731300000000 ] - [ 0.0000000000000000, -0.0001102300000000, -0.0004011000000000 ] - [ 0.0005854200000000, -0.0002535400000000, -0.0005731300000000 ] - [ -0.0005854200000000, 0.0002535400000000, -0.0005731300000000 ] - [ 0.0000000000000000, 0.0001102300000000, -0.0004011000000000 ] - [ 0.0005854200000000, 0.0002535400000000, -0.0005731300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0109511400000000 ] - [ -0.0001307000000000, 0.0000000000000000, -0.0052205600000000 ] - [ 0.0001307000000000, 0.0000000000000000, -0.0052205600000000 ] - [ 0.0000000000000000, -0.0001307000000000, -0.0052205600000000 ] - [ -0.0000295900000000, -0.0000295900000000, -0.0043601300000000 ] - [ 0.0000295900000000, -0.0000295900000000, -0.0043601300000000 ] - [ 0.0000000000000000, 0.0001307000000000, -0.0052205600000000 ] - [ -0.0000295900000000, 0.0000295900000000, -0.0043601300000000 ] - [ 0.0000295900000000, 0.0000295900000000, -0.0043601300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0225588500000000 ] - [ -0.0011062300000000, 0.0000000000000000, 0.0010709500000000 ] - [ 0.0011062300000000, 0.0000000000000000, 0.0010709500000000 ] - [ 0.0000000000000000, -0.0011062300000000, 0.0010709500000000 ] - [ -0.0002805700000000, -0.0002805700000000, 0.0021161600000000 ] - [ 0.0002805700000000, -0.0002805700000000, 0.0021161600000000 ] - [ 0.0000000000000000, 0.0011062300000000, 0.0010709500000000 ] - [ -0.0002805700000000, 0.0002805700000000, 0.0021161600000000 ] - [ 0.0002805700000000, 0.0002805700000000, 0.0021161600000000 ] - [ 0.0021568200000000, 0.0021568200000000, 0.0011486200000000 ] - [ 0.0000000000000000, 0.0004498700000000, -0.0000732100000000 ] - [ -0.0021568200000000, 0.0021568200000000, 0.0011486200000000 ] - [ 0.0004498700000000, 0.0000000000000000, -0.0000732100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002638200000000 ] - [ -0.0004498700000000, 0.0000000000000000, -0.0000732100000000 ] - [ 0.0021568200000000, -0.0021568200000000, 0.0011486200000000 ] - [ 0.0000000000000000, -0.0004498700000000, -0.0000732100000000 ] - [ -0.0021568200000000, -0.0021568200000000, 0.0011486200000000 ] - [ 0.0001361600000000, 0.0001361600000000, 0.0022138700000000 ] - [ 0.0000000000000000, 0.0000845600000000, 0.0016166000000000 ] - [ -0.0001361600000000, 0.0001361600000000, 0.0022138700000000 ] - [ 0.0000845600000000, 0.0000000000000000, 0.0016166000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013893000000000 ] - [ -0.0000845600000000, 0.0000000000000000, 0.0016166000000000 ] - [ 0.0001361600000000, -0.0001361600000000, 0.0022138700000000 ] - [ 0.0000000000000000, -0.0000845600000000, 0.0016166000000000 ] - [ -0.0001361600000000, -0.0001361600000000, 0.0022138700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3398124800000000 ] - [ 0.0079666900000000, 0.0000000000000000, -0.0104831900000000 ] - [ -0.0079666900000000, 0.0000000000000000, -0.0104831900000000 ] - [ 0.0000000000000000, 0.0079666900000000, -0.0104831900000000 ] - [ 0.0010047600000000, 0.0010047600000000, -0.0078523800000000 ] - [ -0.0010047600000000, 0.0010047600000000, -0.0078523800000000 ] - [ 0.0000000000000000, -0.0079666900000000, -0.0104831900000000 ] - [ 0.0010047600000000, -0.0010047600000000, -0.0078523800000000 ] - [ -0.0010047600000000, -0.0010047600000000, -0.0078523800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0177600500000000 ] - [ -0.0013516600000000, 0.0000000000000000, 0.0086264200000000 ] - [ 0.0013516600000000, 0.0000000000000000, 0.0086264200000000 ] - [ 0.0000000000000000, -0.0013516600000000, 0.0086264200000000 ] - [ -0.0004400000000000, -0.0004400000000000, 0.0075274400000000 ] - [ 0.0004400000000000, -0.0004400000000000, 0.0075274400000000 ] - [ 0.0000000000000000, 0.0013516600000000, 0.0086264200000000 ] - [ -0.0004400000000000, 0.0004400000000000, 0.0075274400000000 ] - [ 0.0004400000000000, 0.0004400000000000, 0.0075274400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0148767700000000 ] - [ 0.0017770500000000, 0.0000000000000000, 0.0033977400000000 ] - [ -0.0017770500000000, 0.0000000000000000, 0.0033977400000000 ] - [ 0.0000000000000000, 0.0017770500000000, 0.0033977400000000 ] - [ 0.0005413100000000, 0.0005413100000000, 0.0019575300000000 ] - [ -0.0005413100000000, 0.0005413100000000, 0.0019575300000000 ] - [ 0.0000000000000000, -0.0017770500000000, 0.0033977400000000 ] - [ 0.0005413100000000, -0.0005413100000000, 0.0019575300000000 ] - [ -0.0005413100000000, -0.0005413100000000, 0.0019575300000000 ] - [ -0.0027777100000000, -0.0027777100000000, 0.0003767900000000 ] - [ 0.0000000000000000, 0.0000016400000000, -0.0006008600000000 ] - [ 0.0027777100000000, -0.0027777100000000, 0.0003767900000000 ] - [ 0.0000016400000000, 0.0000000000000000, -0.0006008600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004466300000000 ] - [ -0.0000016400000000, 0.0000000000000000, -0.0006008600000000 ] - [ -0.0027777100000000, 0.0027777100000000, 0.0003767900000000 ] - [ 0.0000000000000000, -0.0000016400000000, -0.0006008600000000 ] - [ 0.0027777100000000, 0.0027777100000000, 0.0003767900000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0038001500000000, 0.0000000000000000, 0.0231307500000000 ] - [ 0.0036738500000000, 0.0000000000000000, -0.0232787000000000 ] - [ 0.0034017300000000, 0.0000000000000000, 0.0001483900000000 ] - [ -0.0004863900000000, -0.0010144100000000, 0.0018511800000000 ] - [ -0.0004930200000000, 0.0010149000000000, -0.0015110700000000 ] - [ 0.0010183800000000, 0.0000027100000000, 0.0001725300000000 ] - [ -0.0004863900000000, 0.0010144100000000, 0.0018511800000000 ] - [ -0.0004930200000000, -0.0010149000000000, -0.0015110700000000 ] - [ 0.0010183800000000, -0.0000027100000000, 0.0001725300000000 ] - [ -0.0004258400000000, 0.0000000000000000, 0.0015606200000000 ] - [ -0.0004284500000000, 0.0000000000000000, -0.0019380300000000 ] - [ 0.0008253200000000, 0.0000000000000000, -0.0001807200000000 ] - [ -0.0003136200000000, -0.0000955200000000, 0.0002041000000000 ] - [ -0.0003154500000000, 0.0000977800000000, -0.0005570600000000 ] - [ 0.0006341300000000, 0.0000017300000000, -0.0001783400000000 ] - [ -0.0003136200000000, 0.0000955200000000, 0.0002041000000000 ] - [ -0.0003154500000000, -0.0000977800000000, -0.0005570600000000 ] - [ 0.0006341300000000, -0.0000017300000000, -0.0001783400000000 ] - [ -0.2286097500000000, 0.0000000000000000, 0.0032285700000000 ] - [ 0.0437061000000000, 0.0000000000000000, 0.0111021700000000 ] - [ 0.0433180100000000, 0.0000000000000000, -0.0070196300000000 ] - [ -0.0112744700000000, -0.0000085200000000, 0.0019800900000000 ] - [ 0.0062604300000000, 0.0023219600000000, 0.0018905600000000 ] - [ 0.0062622600000000, -0.0023128900000000, 0.0020517500000000 ] - [ -0.0112744700000000, 0.0000085200000000, 0.0019800900000000 ] - [ 0.0062604300000000, -0.0023219600000000, 0.0018905600000000 ] - [ 0.0062622600000000, 0.0023128900000000, 0.0020517500000000 ] - [ 0.0104325800000000, -0.0332784200000000, -0.0017747000000000 ] - [ 0.0103729600000000, 0.0335995000000000, 0.0057685500000000 ] - [ 0.0048247700000000, 0.0000333700000000, 0.0019754500000000 ] - [ -0.0007663100000000, 0.0000000000000000, 0.0001266800000000 ] - [ -0.0007689900000000, 0.0000000000000000, 0.0038229000000000 ] - [ 0.0024190100000000, 0.0000000000000000, 0.0019723000000000 ] - [ 0.0104325800000000, 0.0332784200000000, -0.0017747000000000 ] - [ 0.0103729600000000, -0.0335995000000000, 0.0057685500000000 ] - [ 0.0048247700000000, -0.0000333700000000, 0.0019754500000000 ] - [ -0.0017573500000000, 0.0000000000000000, -0.0019717100000000 ] - [ 0.0009285800000000, 0.0000000000000000, -0.0018559900000000 ] - [ 0.0009328200000000, 0.0000000000000000, -0.0020850300000000 ] - [ -0.0009218100000000, -0.0000000900000000, -0.0019694300000000 ] - [ 0.0004585400000000, 0.0000613800000000, -0.0018989800000000 ] - [ 0.0004639000000000, -0.0000611600000000, -0.0020391600000000 ] - [ -0.0009218100000000, 0.0000000900000000, -0.0019694300000000 ] - [ 0.0004585400000000, -0.0000613800000000, -0.0018989800000000 ] - [ 0.0004639000000000, 0.0000611600000000, -0.0020391600000000 ] - [ -0.0001733000000000, -0.0004282400000000, -0.0020366100000000 ] - [ -0.0001747100000000, 0.0004310900000000, -0.0019047600000000 ] - [ 0.0003411800000000, 0.0000005200000000, -0.0019693200000000 ] - [ -0.0001112400000000, 0.0000000000000000, -0.0020099500000000 ] - [ -0.0001117600000000, 0.0000000000000000, -0.0019287500000000 ] - [ 0.0002210400000000, 0.0000000000000000, -0.0019690500000000 ] - [ -0.0001733000000000, 0.0004282400000000, -0.0020366100000000 ] - [ -0.0001747100000000, -0.0004310900000000, -0.0019047600000000 ] - [ 0.0003411800000000, -0.0000005200000000, -0.0019693200000000 ] - [ -0.0005007900000000, -0.0018513200000000, -0.0010947400000000 ] - [ -0.0005168300000000, 0.0018309900000000, 0.0010785000000000 ] - [ 0.0009797400000000, -0.0000013900000000, 0.0000019000000000 ] - [ -0.0002356800000000, 0.0000000000000000, -0.0004981500000000 ] - [ -0.0002404600000000, 0.0000000000000000, 0.0004963800000000 ] - [ 0.0004867300000000, 0.0000000000000000, 0.0000011100000000 ] - [ -0.0005007900000000, 0.0018513200000000, -0.0010947400000000 ] - [ -0.0005168300000000, -0.0018309900000000, 0.0010785000000000 ] - [ 0.0009797400000000, 0.0000013900000000, 0.0000019000000000 ] - [ -0.0068759000000000, 0.0000000000000000, -0.0000179500000000 ] - [ 0.0040895500000000, 0.0000000000000000, 0.0015676100000000 ] - [ 0.0041320400000000, 0.0000000000000000, -0.0015775700000000 ] - [ -0.0023343900000000, -0.0000101800000000, -0.0000094400000000 ] - [ 0.0011375100000000, 0.0002173400000000, 0.0003063800000000 ] - [ 0.0011565700000000, -0.0002193000000000, -0.0003061600000000 ] - [ -0.0023343900000000, 0.0000101800000000, -0.0000094400000000 ] - [ 0.0011375100000000, -0.0002173400000000, 0.0003063800000000 ] - [ 0.0011565700000000, 0.0002193000000000, -0.0003061600000000 ] - [ -0.0001625100000000, 0.0000000000000000, -0.0056018800000000 ] - [ -0.0001696400000000, 0.0000000000000000, 0.0002777400000000 ] - [ 0.0011980000000000, 0.0000000000000000, -0.0026512300000000 ] - [ -0.0002032300000000, -0.0002371100000000, -0.0034549300000000 ] - [ -0.0002076000000000, 0.0002344500000000, -0.0018553700000000 ] - [ 0.0004119700000000, -0.0000001200000000, -0.0026470600000000 ] - [ -0.0002032300000000, 0.0002371100000000, -0.0034549300000000 ] - [ -0.0002076000000000, -0.0002344500000000, -0.0018553700000000 ] - [ 0.0004119700000000, 0.0000001200000000, -0.0026470600000000 ] - [ 0.0092062000000000, 0.0000000000000000, -0.0188558600000000 ] - [ 0.0091315300000000, 0.0000000000000000, 0.0241940200000000 ] - [ 0.0053395900000000, 0.0000000000000000, 0.0026753300000000 ] - [ -0.0007454400000000, -0.0012691900000000, 0.0002237900000000 ] - [ -0.0007696200000000, 0.0012528900000000, 0.0050792800000000 ] - [ 0.0013874100000000, 0.0000011500000000, 0.0026575400000000 ] - [ -0.0007454400000000, 0.0012691900000000, 0.0002237900000000 ] - [ -0.0007696200000000, -0.0012528900000000, 0.0050792800000000 ] - [ 0.0013874100000000, -0.0000011500000000, 0.0026575400000000 ] - [ 0.0115064500000000, 0.0001229200000000, -0.0003163000000000 ] - [ -0.0034373100000000, -0.0022246700000000, -0.0037643300000000 ] - [ -0.0034655800000000, 0.0022215500000000, 0.0029412800000000 ] - [ 0.0019022800000000, 0.0000000000000000, -0.0004041900000000 ] - [ -0.0009251300000000, 0.0000000000000000, -0.0012451300000000 ] - [ -0.0009310200000000, 0.0000000000000000, 0.0004434100000000 ] - [ 0.0115064500000000, -0.0001229200000000, -0.0003163000000000 ] - [ -0.0034373100000000, 0.0022246700000000, -0.0037643300000000 ] - [ -0.0034655800000000, -0.0022215500000000, 0.0029412800000000 ] - [ 0.0011617600000000, 0.0000025600000000, 0.0004040500000000 ] - [ -0.0005798100000000, -0.0002659500000000, 0.0000876600000000 ] - [ -0.0005830700000000, 0.0002654400000000, 0.0007116600000000 ] - [ 0.0007196800000000, 0.0000000000000000, 0.0004016300000000 ] - [ -0.0003609600000000, 0.0000000000000000, 0.0002482300000000 ] - [ -0.0003603300000000, 0.0000000000000000, 0.0005480100000000 ] - [ 0.0011617600000000, -0.0000025600000000, 0.0004040500000000 ] - [ -0.0005798100000000, 0.0002659500000000, 0.0000876600000000 ] - [ -0.0005830700000000, -0.0002654400000000, 0.0007116600000000 ] - [ 0.0376394000000000, 0.0000000000000000, 0.0178638400000000 ] - [ 0.0438298600000000, 0.0000000000000000, -0.0299167100000000 ] - [ -0.0372860300000000, 0.0000000000000000, -0.0053942500000000 ] - [ 0.0042294100000000, 0.0174281100000000, -0.0061101800000000 ] - [ 0.0042668800000000, -0.0174652400000000, -0.0046934000000000 ] - [ -0.0091385700000000, -0.0000162100000000, -0.0053959800000000 ] - [ 0.0042294100000000, -0.0174281100000000, -0.0061101800000000 ] - [ 0.0042668800000000, 0.0174652400000000, -0.0046934000000000 ] - [ -0.0091385700000000, 0.0000162100000000, -0.0053959800000000 ] - [ 0.0007795000000000, 0.0000000000000000, 0.0047428400000000 ] - [ 0.0007823200000000, 0.0000000000000000, 0.0060792600000000 ] - [ -0.0015209700000000, 0.0000000000000000, 0.0054064300000000 ] - [ 0.0004535600000000, 0.0002945800000000, 0.0052443400000000 ] - [ 0.0004524800000000, -0.0002964000000000, 0.0055631000000000 ] - [ -0.0009113600000000, -0.0000061900000000, 0.0054001200000000 ] - [ 0.0004535600000000, -0.0002945800000000, 0.0052443400000000 ] - [ 0.0004524800000000, 0.0002964000000000, 0.0055631000000000 ] - [ -0.0009113600000000, 0.0000061900000000, 0.0054001200000000 ] - [ 0.0022365000000000, 0.0000000000000000, 0.0136492600000000 ] - [ 0.0022933700000000, 0.0000000000000000, -0.0135263200000000 ] - [ -0.0065892300000000, 0.0000000000000000, -0.0000144700000000 ] - [ 0.0011204500000000, 0.0014352600000000, 0.0023725700000000 ] - [ 0.0011539400000000, -0.0014089400000000, -0.0023567300000000 ] - [ -0.0022709900000000, 0.0000019900000000, -0.0000061900000000 ] - [ 0.0011204500000000, -0.0014352600000000, 0.0023725700000000 ] - [ 0.0011539400000000, 0.0014089400000000, -0.0023567300000000 ] - [ -0.0022709900000000, -0.0000019900000000, -0.0000061900000000 ] - [ 0.0031383100000000, -0.0000046500000000, -0.0000062700000000 ] - [ -0.0014944300000000, -0.0011092700000000, 0.0013917300000000 ] - [ -0.0014912900000000, 0.0010942500000000, -0.0013770300000000 ] - [ 0.0009174700000000, 0.0000000000000000, 0.0000008300000000 ] - [ -0.0004570000000000, 0.0000000000000000, 0.0003647400000000 ] - [ -0.0004610700000000, 0.0000000000000000, -0.0003609100000000 ] - [ 0.0031383100000000, 0.0000046500000000, -0.0000062700000000 ] - [ -0.0014944300000000, 0.0011092700000000, 0.0013917300000000 ] - [ -0.0014912900000000, -0.0010942500000000, -0.0013770300000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000097500000000, -0.0028112400000000, 0.0001984100000000 ] - [ -0.0000097500000000, -0.0028112400000000, 0.0001984100000000 ] - [ 0.0000000000000000, -0.0000329700000000, 0.0001725500000000 ] - [ -0.0001923100000000, 0.0005447800000000, -0.0006845000000000 ] - [ 0.0001923100000000, 0.0005447800000000, -0.0006845000000000 ] - [ 0.0000000000000000, 0.0001196600000000, -0.0001567100000000 ] - [ 0.0001893200000000, 0.0005471500000000, 0.0010065800000000 ] - [ -0.0001893200000000, 0.0005471500000000, 0.0010065800000000 ] - [ 0.0000000000000000, 0.0001227600000000, 0.0004872700000000 ] - [ -0.0000003700000000, -0.0002022900000000, -0.0001634400000000 ] - [ 0.0000003700000000, -0.0002022900000000, -0.0001634400000000 ] - [ 0.0000000000000000, -0.0001153800000000, -0.0001634200000000 ] - [ -0.0000467900000000, 0.0001013600000000, -0.0003448700000000 ] - [ 0.0000467900000000, 0.0001013600000000, -0.0003448700000000 ] - [ 0.0000000000000000, 0.0000509000000000, -0.0002110500000000 ] - [ 0.0000458600000000, 0.0001032400000000, 0.0000117100000000 ] - [ -0.0000458600000000, 0.0001032400000000, 0.0000117100000000 ] - [ 0.0000000000000000, 0.0000533400000000, -0.0001165800000000 ] - [ 0.0000000000000000, -0.0575736100000000, 0.0015499700000000 ] - [ -0.0000801100000000, 0.0015312900000000, 0.0019425900000000 ] - [ 0.0000801100000000, 0.0015312900000000, 0.0019425900000000 ] - [ 0.0000000000000000, 0.0024727500000000, 0.0016723500000000 ] - [ 0.0023326000000000, 0.0014957900000000, 0.0023056400000000 ] - [ -0.0023326000000000, 0.0014957900000000, 0.0023056400000000 ] - [ 0.0000000000000000, 0.0024630000000000, 0.0022501600000000 ] - [ -0.0022995400000000, 0.0014926700000000, 0.0016333600000000 ] - [ 0.0022995400000000, 0.0014926700000000, 0.0016333600000000 ] - [ -0.0127239500000000, 0.0104401800000000, 0.0015976900000000 ] - [ 0.0127239500000000, 0.0104401800000000, 0.0015976900000000 ] - [ 0.0000000000000000, -0.0007889000000000, 0.0017674900000000 ] - [ -0.0000055800000000, 0.0048235800000000, 0.0019688600000000 ] - [ 0.0000055800000000, 0.0048235800000000, 0.0019688600000000 ] - [ 0.0000000000000000, 0.0024197000000000, 0.0019674900000000 ] - [ 0.0125406200000000, 0.0103690300000000, 0.0023280000000000 ] - [ -0.0125406200000000, 0.0103690300000000, 0.0023280000000000 ] - [ 0.0000000000000000, -0.0007470900000000, 0.0021633600000000 ] - [ 0.0000000000000000, -0.0001091200000000, -0.0019675700000000 ] - [ 0.0000003100000000, -0.0000752600000000, -0.0019673900000000 ] - [ -0.0000003100000000, -0.0000752600000000, -0.0019673900000000 ] - [ 0.0000000000000000, 0.0000554500000000, -0.0019305600000000 ] - [ 0.0000612200000000, 0.0000377200000000, -0.0019329900000000 ] - [ -0.0000612200000000, 0.0000377200000000, -0.0019329900000000 ] - [ 0.0000000000000000, 0.0000564100000000, -0.0020025400000000 ] - [ -0.0000604500000000, 0.0000386900000000, -0.0020017200000000 ] - [ 0.0000604500000000, 0.0000386900000000, -0.0020017200000000 ] - [ -0.0000168500000000, -0.0001752000000000, -0.0019368400000000 ] - [ 0.0000168500000000, -0.0001752000000000, -0.0019368400000000 ] - [ 0.0000000000000000, -0.0001134700000000, -0.0019365200000000 ] - [ -0.0000008400000000, 0.0003394900000000, -0.0019682100000000 ] - [ 0.0000008400000000, 0.0003394900000000, -0.0019682100000000 ] - [ 0.0000000000000000, 0.0002204100000000, -0.0019666000000000 ] - [ 0.0000163500000000, -0.0001715000000000, -0.0019968500000000 ] - [ -0.0000163500000000, -0.0001715000000000, -0.0019968500000000 ] - [ 0.0000000000000000, -0.0001090400000000, -0.0019999000000000 ] - [ -0.0004063900000000, -0.0007646600000000, 0.0004289900000000 ] - [ 0.0004063900000000, -0.0007646600000000, 0.0004289900000000 ] - [ 0.0000000000000000, -0.0003464100000000, 0.0001330100000000 ] - [ -0.0000015900000000, 0.0014735700000000, 0.0000011800000000 ] - [ 0.0000015900000000, 0.0014735700000000, 0.0000011800000000 ] - [ 0.0000000000000000, 0.0006700500000000, 0.0000006100000000 ] - [ 0.0003985200000000, -0.0007496700000000, -0.0004260600000000 ] - [ -0.0003985200000000, -0.0007496700000000, -0.0004260600000000 ] - [ 0.0000000000000000, -0.0003340600000000, -0.0001343000000000 ] - [ 0.0000000000000000, -0.0009914500000000, -0.0000010700000000 ] - [ -0.0000007800000000, -0.0002434600000000, -0.0000056200000000 ] - [ 0.0000007800000000, -0.0002434600000000, -0.0000056200000000 ] - [ 0.0000000000000000, 0.0008066600000000, 0.0009113700000000 ] - [ 0.0003805900000000, 0.0001468500000000, 0.0002122700000000 ] - [ -0.0003805900000000, 0.0001468500000000, 0.0002122700000000 ] - [ 0.0000000000000000, 0.0007968000000000, -0.0008976300000000 ] - [ -0.0003729600000000, 0.0001488400000000, -0.0002107900000000 ] - [ 0.0003729600000000, 0.0001488400000000, -0.0002107900000000 ] - [ 0.0000002800000000, -0.0003247100000000, -0.0026497000000000 ] - [ -0.0000002800000000, -0.0003247100000000, -0.0026497000000000 ] - [ 0.0000000000000000, -0.0001385800000000, -0.0026518200000000 ] - [ -0.0000962700000000, 0.0001295200000000, -0.0021334000000000 ] - [ 0.0000962700000000, 0.0001295200000000, -0.0021334000000000 ] - [ 0.0000000000000000, 0.0000615200000000, -0.0024265400000000 ] - [ 0.0000942100000000, 0.0001309800000000, -0.0031542400000000 ] - [ -0.0000942100000000, 0.0001309800000000, -0.0031542400000000 ] - [ 0.0000000000000000, 0.0000630700000000, -0.0028627000000000 ] - [ 0.0000282100000000, -0.0039412500000000, 0.0026006500000000 ] - [ -0.0000282100000000, -0.0039412500000000, 0.0026006500000000 ] - [ 0.0000000000000000, -0.0006022900000000, 0.0026347600000000 ] - [ -0.0007392800000000, 0.0011930500000000, 0.0040084900000000 ] - [ 0.0007392800000000, 0.0011930500000000, 0.0040084900000000 ] - [ 0.0000000000000000, 0.0002158800000000, 0.0030554200000000 ] - [ 0.0007290300000000, 0.0011902300000000, 0.0012929700000000 ] - [ -0.0007290300000000, 0.0011902300000000, 0.0012929700000000 ] - [ 0.0000000000000000, 0.0002207300000000, 0.0022419800000000 ] - [ 0.0000000000000000, 0.0046039500000000, -0.0008210900000000 ] - [ -0.0010248400000000, 0.0006121800000000, -0.0014096500000000 ] - [ 0.0010248400000000, 0.0006121800000000, -0.0014096500000000 ] - [ 0.0000000000000000, -0.0017844000000000, -0.0003983300000000 ] - [ -0.0000031100000000, -0.0009715400000000, -0.0003972400000000 ] - [ 0.0000031100000000, -0.0009715400000000, -0.0003972400000000 ] - [ 0.0000000000000000, 0.0042646700000000, 0.0003590300000000 ] - [ 0.0010173500000000, 0.0005872600000000, 0.0006227500000000 ] - [ -0.0010173500000000, 0.0005872600000000, 0.0006227500000000 ] - [ 0.0000000000000000, 0.0002196300000000, 0.0001828600000000 ] - [ -0.0000636200000000, 0.0001385400000000, 0.0002841400000000 ] - [ 0.0000636200000000, 0.0001385400000000, 0.0002841400000000 ] - [ 0.0000000000000000, -0.0004480900000000, 0.0003924300000000 ] - [ -0.0000018900000000, -0.0002757900000000, 0.0003934900000000 ] - [ 0.0000018900000000, -0.0002757900000000, 0.0003934900000000 ] - [ 0.0000000000000000, 0.0002145800000000, 0.0006040700000000 ] - [ 0.0000606900000000, 0.0001361600000000, 0.0005064300000000 ] - [ -0.0000606900000000, 0.0001361600000000, 0.0005064300000000 ] - [ 0.0002279500000000, 0.0149316000000000, -0.0053037500000000 ] - [ -0.0002279500000000, 0.0149316000000000, -0.0053037500000000 ] - [ 0.0000000000000000, 0.0018385800000000, -0.0053805400000000 ] - [ 0.0018956400000000, -0.0097337400000000, -0.0045704800000000 ] - [ -0.0018956400000000, -0.0097337400000000, -0.0045704800000000 ] - [ 0.0000000000000000, -0.0012365000000000, -0.0051686300000000 ] - [ -0.0018650200000000, -0.0096978300000000, -0.0061673100000000 ] - [ 0.0018650200000000, -0.0096978300000000, -0.0061673100000000 ] - [ 0.0000000000000000, -0.0012704300000000, -0.0055755100000000 ] - [ 0.0000010600000000, 0.0003231700000000, 0.0053743700000000 ] - [ -0.0000010600000000, 0.0003231700000000, 0.0053743700000000 ] - [ 0.0000000000000000, 0.0002180100000000, 0.0053757900000000 ] - [ 0.0000548600000000, -0.0001598800000000, 0.0053914600000000 ] - [ -0.0000548600000000, -0.0001598800000000, 0.0053914600000000 ] - [ 0.0000000000000000, -0.0001091200000000, 0.0053543100000000 ] - [ -0.0000536400000000, -0.0001649700000000, 0.0053597800000000 ] - [ 0.0000536400000000, -0.0001649700000000, 0.0053597800000000 ] - [ 0.0000000000000000, -0.0001120200000000, 0.0053939800000000 ] - [ 0.0000068500000000, 0.0021658100000000, 0.0000213100000000 ] - [ -0.0000068500000000, 0.0021658100000000, 0.0000213100000000 ] - [ 0.0000000000000000, 0.0007745900000000, 0.0000100800000000 ] - [ 0.0009357600000000, -0.0010282300000000, -0.0018982700000000 ] - [ -0.0009357600000000, -0.0010282300000000, -0.0018982700000000 ] - [ 0.0000000000000000, -0.0003777700000000, -0.0005208600000000 ] - [ -0.0009195200000000, -0.0010334300000000, 0.0018789700000000 ] - [ 0.0009195200000000, -0.0010334300000000, 0.0018789700000000 ] - [ 0.0000000000000000, -0.0003874500000000, 0.0005160200000000 ] - [ 0.0000000000000000, -0.0000254100000000, 0.0011007900000000 ] - [ -0.0001379800000000, 0.0001502600000000, 0.0002186600000000 ] - [ 0.0001379800000000, 0.0001502600000000, 0.0002186600000000 ] - [ 0.0000000000000000, -0.0004904200000000, 0.0000019700000000 ] - [ 0.0000001900000000, -0.0003043600000000, 0.0000012600000000 ] - [ -0.0000001900000000, -0.0003043600000000, 0.0000012600000000 ] - [ 0.0000000000000000, -0.0000330200000000, -0.0010989900000000 ] - [ 0.0001392400000000, 0.0001429700000000, -0.0002215000000000 ] - [ -0.0001392400000000, 0.0001429700000000, -0.0002215000000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0098068200000000, 0.0000000000000000, 0.0025938700000000 ] - [ -0.0098068200000000, 0.0000000000000000, 0.0025938700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008693400000000 ] - [ 0.0000814500000000, -0.0002978800000000, -0.0002315200000000 ] - [ -0.0000814500000000, -0.0002978800000000, -0.0002315200000000 ] - [ 0.0000000000000000, -0.0001711300000000, 0.0000550400000000 ] - [ 0.0000814500000000, 0.0002978800000000, -0.0002315200000000 ] - [ -0.0000814500000000, 0.0002978800000000, -0.0002315200000000 ] - [ 0.0000000000000000, 0.0001711300000000, 0.0000550400000000 ] - [ 0.0000986000000000, 0.0000000000000000, 0.0013996400000000 ] - [ -0.0000986000000000, 0.0000000000000000, 0.0013996400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007715400000000 ] - [ 0.0000569300000000, -0.0001469400000000, 0.0006147800000000 ] - [ -0.0000569300000000, -0.0001469400000000, 0.0006147800000000 ] - [ 0.0000000000000000, -0.0001107900000000, 0.0004583500000000 ] - [ 0.0000569300000000, 0.0001469400000000, 0.0006147800000000 ] - [ -0.0000569300000000, 0.0001469400000000, 0.0006147800000000 ] - [ 0.0000000000000000, 0.0001107900000000, 0.0004583500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0568042300000000 ] - [ -0.0090811000000000, 0.0000000000000000, -0.0007818700000000 ] - [ 0.0090811000000000, 0.0000000000000000, -0.0007818700000000 ] - [ 0.0000000000000000, 0.0002896000000000, 0.0005300600000000 ] - [ 0.0000767100000000, -0.0003396000000000, 0.0015310400000000 ] - [ -0.0000767100000000, -0.0003396000000000, 0.0015310400000000 ] - [ 0.0000000000000000, -0.0002896000000000, 0.0005300600000000 ] - [ 0.0000767100000000, 0.0003396000000000, 0.0015310400000000 ] - [ -0.0000767100000000, 0.0003396000000000, 0.0015310400000000 ] - [ -0.0003369400000000, -0.0038132100000000, -0.0023733800000000 ] - [ 0.0003369400000000, -0.0038132100000000, -0.0023733800000000 ] - [ 0.0000000000000000, -0.0018473100000000, 0.0013768300000000 ] - [ -0.0001980100000000, 0.0000000000000000, 0.0013766500000000 ] - [ 0.0001980100000000, 0.0000000000000000, 0.0013766500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015199300000000 ] - [ -0.0003369400000000, 0.0038132100000000, -0.0023733800000000 ] - [ 0.0003369400000000, 0.0038132100000000, -0.0023733800000000 ] - [ 0.0000000000000000, 0.0018473100000000, 0.0013768300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013601300000000 ] - [ 0.0001147600000000, 0.0000000000000000, -0.0014605300000000 ] - [ -0.0001147600000000, 0.0000000000000000, -0.0014605300000000 ] - [ 0.0000000000000000, 0.0000371100000000, -0.0016251600000000 ] - [ 0.0000696600000000, 0.0000341000000000, -0.0017107500000000 ] - [ -0.0000696600000000, 0.0000341000000000, -0.0017107500000000 ] - [ 0.0000000000000000, -0.0000371100000000, -0.0016251600000000 ] - [ 0.0000696600000000, -0.0000341000000000, -0.0017107500000000 ] - [ -0.0000696600000000, -0.0000341000000000, -0.0017107500000000 ] - [ -0.0000303700000000, 0.0000667300000000, -0.0015046700000000 ] - [ 0.0000303700000000, 0.0000667300000000, -0.0015046700000000 ] - [ 0.0000000000000000, 0.0000404400000000, -0.0016826100000000 ] - [ -0.0000313100000000, 0.0000000000000000, -0.0016836700000000 ] - [ 0.0000313100000000, 0.0000000000000000, -0.0016836700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017827200000000 ] - [ -0.0000303700000000, -0.0000667300000000, -0.0015046700000000 ] - [ 0.0000303700000000, -0.0000667300000000, -0.0015046700000000 ] - [ 0.0000000000000000, -0.0000404400000000, -0.0016826100000000 ] - [ -0.0005183000000000, 0.0016827900000000, 0.0005852800000000 ] - [ 0.0005183000000000, 0.0016827900000000, 0.0005852800000000 ] - [ 0.0000000000000000, 0.0004341700000000, -0.0002375600000000 ] - [ -0.0001729100000000, 0.0000000000000000, -0.0000195500000000 ] - [ 0.0001729100000000, 0.0000000000000000, -0.0000195500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001268500000000 ] - [ -0.0005183000000000, -0.0016827900000000, 0.0005852800000000 ] - [ 0.0005183000000000, -0.0016827900000000, 0.0005852800000000 ] - [ 0.0000000000000000, -0.0004341700000000, -0.0002375600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016299400000000 ] - [ 0.0030462300000000, 0.0000000000000000, 0.0009120200000000 ] - [ -0.0030462300000000, 0.0000000000000000, 0.0009120200000000 ] - [ 0.0000000000000000, 0.0007798800000000, 0.0005464200000000 ] - [ 0.0006620900000000, 0.0001395200000000, -0.0000758000000000 ] - [ -0.0006620900000000, 0.0001395200000000, -0.0000758000000000 ] - [ 0.0000000000000000, -0.0007798800000000, 0.0005464200000000 ] - [ 0.0006620900000000, -0.0001395200000000, -0.0000758000000000 ] - [ -0.0006620900000000, -0.0001395200000000, -0.0000758000000000 ] - [ -0.0006402400000000, 0.0000000000000000, -0.0001600200000000 ] - [ 0.0006402400000000, 0.0000000000000000, -0.0001600200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020644000000000 ] - [ -0.0001389400000000, 0.0001961100000000, -0.0019865400000000 ] - [ 0.0001389400000000, 0.0001961100000000, -0.0019865400000000 ] - [ 0.0000000000000000, 0.0000574400000000, -0.0024469000000000 ] - [ -0.0001389400000000, -0.0001961100000000, -0.0019865400000000 ] - [ 0.0001389400000000, -0.0001961100000000, -0.0019865400000000 ] - [ 0.0000000000000000, -0.0000574400000000, -0.0024469000000000 ] - [ -0.0131935600000000, 0.0000000000000000, 0.0117625900000000 ] - [ 0.0131935600000000, 0.0000000000000000, 0.0117625900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002238200000000 ] - [ -0.0007992600000000, 0.0005331500000000, 0.0016724800000000 ] - [ 0.0007992600000000, 0.0005331500000000, 0.0016724800000000 ] - [ 0.0000000000000000, -0.0000496300000000, 0.0016893600000000 ] - [ -0.0007992600000000, -0.0005331500000000, 0.0016724800000000 ] - [ 0.0007992600000000, -0.0005331500000000, 0.0016724800000000 ] - [ 0.0000000000000000, 0.0000496300000000, 0.0016893600000000 ] - [ 0.0000000000000000, -0.0009942600000000, 0.0048915400000000 ] - [ -0.0008820000000000, -0.0001975100000000, 0.0014724000000000 ] - [ 0.0008820000000000, -0.0001975100000000, 0.0014724000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004552700000000 ] - [ -0.0002591000000000, 0.0000000000000000, 0.0003613000000000 ] - [ 0.0002591000000000, 0.0000000000000000, 0.0003613000000000 ] - [ 0.0000000000000000, 0.0009942600000000, 0.0048915400000000 ] - [ -0.0008820000000000, 0.0001975100000000, 0.0014724000000000 ] - [ 0.0008820000000000, 0.0001975100000000, 0.0014724000000000 ] - [ 0.0000000000000000, -0.0004251700000000, -0.0005309900000000 ] - [ -0.0002913800000000, -0.0003120900000000, -0.0001570400000000 ] - [ 0.0002913800000000, -0.0003120900000000, -0.0001570400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001088700000000 ] - [ -0.0001528100000000, 0.0000000000000000, 0.0000909600000000 ] - [ 0.0001528100000000, 0.0000000000000000, 0.0000909600000000 ] - [ 0.0000000000000000, 0.0004251700000000, -0.0005309900000000 ] - [ -0.0002913800000000, 0.0003120900000000, -0.0001570400000000 ] - [ 0.0002913800000000, 0.0003120900000000, -0.0001570400000000 ] - [ 0.0102103400000000, 0.0000000000000000, 0.0226220100000000 ] - [ -0.0102103400000000, 0.0000000000000000, 0.0226220100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047089300000000 ] - [ 0.0005894500000000, 0.0019015600000000, -0.0040424300000000 ] - [ -0.0005894500000000, 0.0019015600000000, -0.0040424300000000 ] - [ 0.0000000000000000, 0.0012521400000000, -0.0047403700000000 ] - [ 0.0005894500000000, -0.0019015600000000, -0.0040424300000000 ] - [ -0.0005894500000000, -0.0019015600000000, -0.0040424300000000 ] - [ 0.0000000000000000, -0.0012521400000000, -0.0047403700000000 ] - [ 0.0000103700000000, 0.0000000000000000, 0.0029739300000000 ] - [ -0.0000103700000000, 0.0000000000000000, 0.0029739300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040246600000000 ] - [ 0.0000599700000000, -0.0000384100000000, 0.0041882800000000 ] - [ -0.0000599700000000, -0.0000384100000000, 0.0041882800000000 ] - [ 0.0000000000000000, -0.0000339000000000, 0.0045321800000000 ] - [ 0.0000599700000000, 0.0000384100000000, 0.0041882800000000 ] - [ -0.0000599700000000, 0.0000384100000000, 0.0041882800000000 ] - [ 0.0000000000000000, 0.0000339000000000, 0.0045321800000000 ] - [ 0.0032322600000000, 0.0000000000000000, -0.0082616500000000 ] - [ -0.0032322600000000, 0.0000000000000000, -0.0082616500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017868900000000 ] - [ 0.0011240600000000, -0.0015468800000000, -0.0001967000000000 ] - [ -0.0011240600000000, -0.0015468800000000, -0.0001967000000000 ] - [ 0.0000000000000000, -0.0002969400000000, 0.0006357500000000 ] - [ 0.0011240600000000, 0.0015468800000000, -0.0001967000000000 ] - [ -0.0011240600000000, 0.0015468800000000, -0.0001967000000000 ] - [ 0.0000000000000000, 0.0002969400000000, 0.0006357500000000 ] - [ 0.0000000000000000, 0.0009959400000000, -0.0014214200000000 ] - [ 0.0002228400000000, 0.0003947900000000, -0.0005142100000000 ] - [ -0.0002228400000000, 0.0003947900000000, -0.0005142100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001502000000000 ] - [ 0.0000023100000000, 0.0000000000000000, -0.0001623600000000 ] - [ -0.0000023100000000, 0.0000000000000000, -0.0001623600000000 ] - [ 0.0000000000000000, -0.0009959400000000, -0.0014214200000000 ] - [ 0.0002228400000000, -0.0003947900000000, -0.0005142100000000 ] - [ -0.0002228400000000, -0.0003947900000000, -0.0005142100000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0099434000000000, 0.0000000000000000, -0.0022965800000000 ] - [ 0.0099434000000000, 0.0000000000000000, -0.0022965800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005380100000000 ] - [ -0.0000821300000000, 0.0002971500000000, 0.0005726900000000 ] - [ 0.0000821300000000, 0.0002971500000000, 0.0005726900000000 ] - [ 0.0000000000000000, 0.0001709200000000, 0.0002903000000000 ] - [ -0.0000821300000000, -0.0002971500000000, 0.0005726900000000 ] - [ 0.0000821300000000, -0.0002971500000000, 0.0005726900000000 ] - [ 0.0000000000000000, -0.0001709200000000, 0.0002903000000000 ] - [ -0.0000994400000000, 0.0000000000000000, -0.0017316800000000 ] - [ 0.0000994400000000, 0.0000000000000000, -0.0017316800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010989600000000 ] - [ -0.0000572400000000, 0.0001477300000000, -0.0009490500000000 ] - [ 0.0000572400000000, 0.0001477300000000, -0.0009490500000000 ] - [ 0.0000000000000000, 0.0001110300000000, -0.0007874400000000 ] - [ -0.0000572400000000, -0.0001477300000000, -0.0009490500000000 ] - [ 0.0000572400000000, -0.0001477300000000, -0.0009490500000000 ] - [ 0.0000000000000000, -0.0001110300000000, -0.0007874400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0600163000000000 ] - [ 0.0090374900000000, 0.0000000000000000, 0.0046935900000000 ] - [ -0.0090374900000000, 0.0000000000000000, 0.0046935900000000 ] - [ 0.0000000000000000, -0.0002889800000000, 0.0033904900000000 ] - [ -0.0000826500000000, 0.0003332500000000, 0.0024019100000000 ] - [ 0.0000826500000000, 0.0003332500000000, 0.0024019100000000 ] - [ 0.0000000000000000, 0.0002889800000000, 0.0033904900000000 ] - [ -0.0000826500000000, -0.0003332500000000, 0.0024019100000000 ] - [ 0.0000826500000000, -0.0003332500000000, 0.0024019100000000 ] - [ 0.0003919600000000, 0.0037275600000000, 0.0062968100000000 ] - [ -0.0003919600000000, 0.0037275600000000, 0.0062968100000000 ] - [ 0.0000000000000000, 0.0018509800000000, 0.0025549000000000 ] - [ 0.0001985600000000, 0.0000000000000000, 0.0025526700000000 ] - [ -0.0001985600000000, 0.0000000000000000, 0.0025526700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024129700000000 ] - [ 0.0003919600000000, -0.0037275600000000, 0.0062968100000000 ] - [ -0.0003919600000000, -0.0037275600000000, 0.0062968100000000 ] - [ 0.0000000000000000, -0.0018509800000000, 0.0025549000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025713100000000 ] - [ -0.0001142500000000, 0.0000000000000000, -0.0024716700000000 ] - [ 0.0001142500000000, 0.0000000000000000, -0.0024716700000000 ] - [ 0.0000000000000000, -0.0000360300000000, -0.0023100700000000 ] - [ -0.0000691100000000, -0.0000330300000000, -0.0022247500000000 ] - [ 0.0000691100000000, -0.0000330300000000, -0.0022247500000000 ] - [ 0.0000000000000000, 0.0000360300000000, -0.0023100700000000 ] - [ -0.0000691100000000, 0.0000330300000000, -0.0022247500000000 ] - [ 0.0000691100000000, 0.0000330300000000, -0.0022247500000000 ] - [ 0.0000301100000000, -0.0000646300000000, -0.0024284900000000 ] - [ -0.0000301100000000, -0.0000646300000000, -0.0024284900000000 ] - [ 0.0000000000000000, -0.0000389200000000, -0.0022517300000000 ] - [ 0.0000311600000000, 0.0000000000000000, -0.0022523100000000 ] - [ -0.0000311600000000, 0.0000000000000000, -0.0022523100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021530100000000 ] - [ 0.0000301100000000, 0.0000646300000000, -0.0024284900000000 ] - [ -0.0000301100000000, 0.0000646300000000, -0.0024284900000000 ] - [ 0.0000000000000000, 0.0000389200000000, -0.0022517300000000 ] - [ 0.0005130400000000, -0.0016739700000000, -0.0005830500000000 ] - [ -0.0005130400000000, -0.0016739700000000, -0.0005830500000000 ] - [ 0.0000000000000000, -0.0004318700000000, 0.0002356500000000 ] - [ 0.0001705900000000, 0.0000000000000000, 0.0000195800000000 ] - [ -0.0001705900000000, 0.0000000000000000, 0.0000195800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001250700000000 ] - [ 0.0005130400000000, 0.0016739700000000, -0.0005830500000000 ] - [ -0.0005130400000000, 0.0016739700000000, -0.0005830500000000 ] - [ 0.0000000000000000, 0.0004318700000000, 0.0002356500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016224500000000 ] - [ -0.0030222900000000, 0.0000000000000000, -0.0009080100000000 ] - [ 0.0030222900000000, 0.0000000000000000, -0.0009080100000000 ] - [ 0.0000000000000000, -0.0007717800000000, -0.0005397000000000 ] - [ -0.0006564100000000, -0.0001384800000000, 0.0000747300000000 ] - [ 0.0006564100000000, -0.0001384800000000, 0.0000747300000000 ] - [ 0.0000000000000000, 0.0007717800000000, -0.0005397000000000 ] - [ -0.0006564100000000, 0.0001384800000000, 0.0000747300000000 ] - [ 0.0006564100000000, 0.0001384800000000, 0.0000747300000000 ] - [ 0.0006331100000000, 0.0000000000000000, -0.0051119200000000 ] - [ -0.0006331100000000, 0.0000000000000000, -0.0051119200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032214500000000 ] - [ 0.0001374400000000, -0.0001944900000000, -0.0032967700000000 ] - [ -0.0001374400000000, -0.0001944900000000, -0.0032967700000000 ] - [ 0.0000000000000000, -0.0000565700000000, -0.0028371800000000 ] - [ 0.0001374400000000, 0.0001944900000000, -0.0032967700000000 ] - [ -0.0001374400000000, 0.0001944900000000, -0.0032967700000000 ] - [ 0.0000000000000000, 0.0000565700000000, -0.0028371800000000 ] - [ 0.0130483700000000, 0.0000000000000000, -0.0064311000000000 ] - [ -0.0130483700000000, 0.0000000000000000, -0.0064311000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054941200000000 ] - [ 0.0007895100000000, -0.0005280400000000, 0.0036021400000000 ] - [ -0.0007895100000000, -0.0005280400000000, 0.0036021400000000 ] - [ 0.0000000000000000, 0.0000497700000000, 0.0035888300000000 ] - [ 0.0007895100000000, 0.0005280400000000, 0.0036021400000000 ] - [ -0.0007895100000000, 0.0005280400000000, 0.0036021400000000 ] - [ 0.0000000000000000, -0.0000497700000000, 0.0035888300000000 ] - [ 0.0000000000000000, 0.0012468000000000, -0.0054544000000000 ] - [ 0.0008826000000000, 0.0001971300000000, -0.0022472300000000 ] - [ -0.0008826000000000, 0.0001971300000000, -0.0022472300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012391000000000 ] - [ 0.0002550900000000, 0.0000000000000000, -0.0011418300000000 ] - [ -0.0002550900000000, 0.0000000000000000, -0.0011418300000000 ] - [ 0.0000000000000000, -0.0012468000000000, -0.0054544000000000 ] - [ 0.0008826000000000, -0.0001971300000000, -0.0022472300000000 ] - [ -0.0008826000000000, -0.0001971300000000, -0.0022472300000000 ] - [ 0.0000000000000000, 0.0004217100000000, 0.0013167800000000 ] - [ 0.0002883300000000, 0.0003072700000000, 0.0009465200000000 ] - [ -0.0002883300000000, 0.0003072700000000, 0.0009465200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008969000000000 ] - [ 0.0001494100000000, 0.0000000000000000, 0.0006986400000000 ] - [ -0.0001494100000000, 0.0000000000000000, 0.0006986400000000 ] - [ 0.0000000000000000, -0.0004217100000000, 0.0013167800000000 ] - [ 0.0002883300000000, -0.0003072700000000, 0.0009465200000000 ] - [ -0.0002883300000000, -0.0003072700000000, 0.0009465200000000 ] - [ -0.0101822500000000, 0.0000000000000000, -0.0332101500000000 ] - [ 0.0101822500000000, 0.0000000000000000, -0.0332101500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060468800000000 ] - [ -0.0005852800000000, -0.0018639700000000, -0.0067209100000000 ] - [ 0.0005852800000000, -0.0018639700000000, -0.0067209100000000 ] - [ 0.0000000000000000, -0.0012446900000000, -0.0060275500000000 ] - [ -0.0005852800000000, 0.0018639700000000, -0.0067209100000000 ] - [ 0.0005852800000000, 0.0018639700000000, -0.0067209100000000 ] - [ 0.0000000000000000, 0.0012446900000000, -0.0060275500000000 ] - [ -0.0000102600000000, 0.0000000000000000, 0.0077810300000000 ] - [ 0.0000102600000000, 0.0000000000000000, 0.0077810300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067335600000000 ] - [ -0.0000581800000000, 0.0000378000000000, 0.0065744000000000 ] - [ 0.0000581800000000, 0.0000378000000000, 0.0065744000000000 ] - [ 0.0000000000000000, 0.0000276200000000, 0.0062283700000000 ] - [ -0.0000581800000000, -0.0000378000000000, 0.0065744000000000 ] - [ 0.0000581800000000, -0.0000378000000000, 0.0065744000000000 ] - [ 0.0000000000000000, -0.0000276200000000, 0.0062283700000000 ] - [ -0.0031928600000000, 0.0000000000000000, 0.0082260900000000 ] - [ 0.0031928600000000, 0.0000000000000000, 0.0082260900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017719000000000 ] - [ -0.0011128100000000, 0.0015350400000000, 0.0001943900000000 ] - [ 0.0011128100000000, 0.0015350400000000, 0.0001943900000000 ] - [ 0.0000000000000000, 0.0002965500000000, -0.0006268600000000 ] - [ -0.0011128100000000, -0.0015350400000000, 0.0001943900000000 ] - [ 0.0011128100000000, -0.0015350400000000, 0.0001943900000000 ] - [ 0.0000000000000000, -0.0002965500000000, -0.0006268600000000 ] - [ 0.0000000000000000, -0.0010000000000000, 0.0014218400000000 ] - [ -0.0002224200000000, -0.0003940300000000, 0.0005113300000000 ] - [ 0.0002224200000000, -0.0003940300000000, 0.0005113300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001478100000000 ] - [ 0.0000002500000000, 0.0000000000000000, 0.0001602400000000 ] - [ -0.0000002500000000, 0.0000000000000000, 0.0001602400000000 ] - [ 0.0000000000000000, 0.0010000000000000, 0.0014218400000000 ] - [ -0.0002224200000000, 0.0003940300000000, 0.0005113300000000 ] - [ 0.0002224200000000, 0.0003940300000000, 0.0005113300000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001350700000000, -0.0000000200000000, 0.0001704700000000 ] - [ 0.0000570000000000, -0.0000345900000000, -0.0000883700000000 ] - [ 0.0000584600000000, 0.0000341000000000, 0.0004196500000000 ] - [ -0.0001350700000000, 0.0000000200000000, 0.0001704700000000 ] - [ 0.0000570000000000, 0.0000345900000000, -0.0000883700000000 ] - [ 0.0000584600000000, -0.0000341000000000, 0.0004196500000000 ] - [ -0.0000737500000000, 0.0000000000000000, 0.0001728900000000 ] - [ 0.0000347800000000, 0.0000000000000000, 0.0000565700000000 ] - [ 0.0000361300000000, 0.0000000000000000, 0.0002784600000000 ] - [ -0.0001350700000000, -0.0000000200000000, -0.0001704700000000 ] - [ 0.0000570000000000, -0.0000345900000000, 0.0000883700000000 ] - [ 0.0000584600000000, 0.0000341000000000, -0.0004196500000000 ] - [ -0.0001350700000000, 0.0000000200000000, -0.0001704700000000 ] - [ 0.0000570000000000, 0.0000345900000000, 0.0000883700000000 ] - [ 0.0000584600000000, -0.0000341000000000, -0.0004196500000000 ] - [ -0.0000737500000000, 0.0000000000000000, -0.0001728900000000 ] - [ 0.0000347800000000, 0.0000000000000000, -0.0000565700000000 ] - [ 0.0000361300000000, 0.0000000000000000, -0.0002784600000000 ] - [ -0.0005172000000000, -0.0004057400000000, 0.0014505700000000 ] - [ 0.0009797600000000, -0.0000009300000000, 0.0019644500000000 ] - [ -0.0004997500000000, 0.0003990700000000, 0.0024815200000000 ] - [ -0.0005172000000000, 0.0004057400000000, 0.0014505700000000 ] - [ 0.0009797600000000, 0.0000009300000000, 0.0019644500000000 ] - [ -0.0004997500000000, -0.0003990700000000, 0.0024815200000000 ] - [ -0.0002402400000000, 0.0000000000000000, 0.0017965500000000 ] - [ 0.0004875400000000, 0.0000000000000000, 0.0019660000000000 ] - [ -0.0002367700000000, 0.0000000000000000, 0.0021396200000000 ] - [ -0.0009909400000000, 0.0000000000000000, 0.0019701200000000 ] - [ 0.0008044300000000, 0.0000000000000000, 0.0011864000000000 ] - [ 0.0007989800000000, 0.0000000000000000, 0.0027384700000000 ] - [ -0.0002425600000000, -0.0000055200000000, 0.0019741000000000 ] - [ 0.0001456600000000, 0.0002206700000000, 0.0018282100000000 ] - [ 0.0001496100000000, -0.0002157100000000, 0.0021062300000000 ] - [ -0.0002425600000000, 0.0000055200000000, 0.0019741000000000 ] - [ 0.0001456600000000, -0.0002206700000000, 0.0018282100000000 ] - [ 0.0001496100000000, 0.0002157100000000, 0.0021062300000000 ] - [ -0.0005172000000000, -0.0004057400000000, -0.0014505700000000 ] - [ 0.0009797600000000, -0.0000009300000000, -0.0019644500000000 ] - [ -0.0004997500000000, 0.0003990700000000, -0.0024815200000000 ] - [ -0.0005172000000000, 0.0004057400000000, -0.0014505700000000 ] - [ 0.0009797600000000, 0.0000009300000000, -0.0019644500000000 ] - [ -0.0004997500000000, -0.0003990700000000, -0.0024815200000000 ] - [ -0.0002402400000000, 0.0000000000000000, -0.0017965500000000 ] - [ 0.0004875400000000, 0.0000000000000000, -0.0019660000000000 ] - [ -0.0002367700000000, 0.0000000000000000, -0.0021396200000000 ] - [ -0.0009909400000000, 0.0000000000000000, -0.0019701200000000 ] - [ 0.0008044300000000, 0.0000000000000000, -0.0011864000000000 ] - [ 0.0007989800000000, 0.0000000000000000, -0.0027384700000000 ] - [ -0.0002425600000000, -0.0000055200000000, -0.0019741000000000 ] - [ 0.0001456600000000, 0.0002206700000000, -0.0018282100000000 ] - [ 0.0001496100000000, -0.0002157100000000, -0.0021062300000000 ] - [ -0.0002425600000000, 0.0000055200000000, -0.0019741000000000 ] - [ 0.0001456600000000, -0.0002206700000000, -0.0018282100000000 ] - [ 0.0001496100000000, 0.0002157100000000, -0.0021062300000000 ] - [ -0.0290165100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018751600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018733500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035458400000000, -0.0001201000000000, 0.0000000000000000 ] - [ 0.0016134300000000, 0.0025435400000000, 0.0000000000000000 ] - [ 0.0016042500000000, -0.0024969500000000, 0.0000000000000000 ] - [ 0.0035458400000000, 0.0001201000000000, 0.0000000000000000 ] - [ 0.0016134300000000, -0.0025435400000000, 0.0000000000000000 ] - [ 0.0016042500000000, 0.0024969500000000, 0.0000000000000000 ] - [ 0.0110387400000000, -0.0134846100000000, 0.0000000000000000 ] - [ 0.0049113800000000, -0.0000090000000000, 0.0000000000000000 ] - [ 0.0109231700000000, 0.0132524200000000, 0.0000000000000000 ] - [ 0.0110387400000000, 0.0134846100000000, 0.0000000000000000 ] - [ 0.0049113800000000, 0.0000090000000000, 0.0000000000000000 ] - [ 0.0109231700000000, -0.0132524200000000, 0.0000000000000000 ] - [ -0.0006981200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0026852100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006270000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0049971500000000, 0.0000280400000000, -0.0026940800000000 ] - [ 0.0010265400000000, -0.0003503400000000, -0.0016688900000000 ] - [ 0.0010261300000000, 0.0003460500000000, -0.0036087700000000 ] - [ -0.0049971500000000, -0.0000280400000000, -0.0026940800000000 ] - [ 0.0010265400000000, 0.0003503400000000, -0.0016688900000000 ] - [ 0.0010261300000000, -0.0003460500000000, -0.0036087700000000 ] - [ -0.0004811900000000, 0.0000000000000000, -0.0026626600000000 ] - [ 0.0001567300000000, 0.0000000000000000, -0.0022463400000000 ] - [ 0.0001648400000000, 0.0000000000000000, -0.0030374200000000 ] - [ -0.0049971500000000, 0.0000280400000000, 0.0026940800000000 ] - [ 0.0010265400000000, -0.0003503400000000, 0.0016688900000000 ] - [ 0.0010261300000000, 0.0003460500000000, 0.0036087700000000 ] - [ -0.0049971500000000, -0.0000280400000000, 0.0026940800000000 ] - [ 0.0010265400000000, 0.0003503400000000, 0.0016688900000000 ] - [ 0.0010261300000000, -0.0003460500000000, 0.0036087700000000 ] - [ -0.0004811900000000, 0.0000000000000000, 0.0026626600000000 ] - [ 0.0001567300000000, 0.0000000000000000, 0.0022463400000000 ] - [ 0.0001648400000000, 0.0000000000000000, 0.0030374200000000 ] - [ -0.0019706700000000, 0.0000000000000000, 0.0054995500000000 ] - [ -0.0013779700000000, 0.0000000000000000, -0.0003938500000000 ] - [ -0.0020216700000000, 0.0000000000000000, -0.0062951200000000 ] - [ 0.0005380100000000, -0.0005932000000000, 0.0004464900000000 ] - [ -0.0008549000000000, -0.0000031400000000, -0.0003898600000000 ] - [ 0.0005087800000000, 0.0005880900000000, -0.0012418000000000 ] - [ 0.0005380100000000, 0.0005932000000000, 0.0004464900000000 ] - [ -0.0008549000000000, 0.0000031400000000, -0.0003898600000000 ] - [ 0.0005087800000000, -0.0005880900000000, -0.0012418000000000 ] - [ -0.0019706700000000, 0.0000000000000000, -0.0054995500000000 ] - [ -0.0013779700000000, 0.0000000000000000, 0.0003938500000000 ] - [ -0.0020216700000000, 0.0000000000000000, 0.0062951200000000 ] - [ 0.0005380100000000, -0.0005932000000000, -0.0004464900000000 ] - [ -0.0008549000000000, -0.0000031400000000, 0.0003898600000000 ] - [ 0.0005087800000000, 0.0005880900000000, 0.0012418000000000 ] - [ 0.0005380100000000, 0.0005932000000000, -0.0004464900000000 ] - [ -0.0008549000000000, 0.0000031400000000, 0.0003898600000000 ] - [ 0.0005087800000000, -0.0005880900000000, 0.0012418000000000 ] - [ 0.0013038100000000, 0.0000027800000000, -0.0053997100000000 ] - [ -0.0006447300000000, 0.0005550900000000, -0.0045599100000000 ] - [ -0.0006536700000000, -0.0005468300000000, -0.0061931800000000 ] - [ 0.0013038100000000, -0.0000027800000000, -0.0053997100000000 ] - [ -0.0006447300000000, -0.0005550900000000, -0.0045599100000000 ] - [ -0.0006536700000000, 0.0005468300000000, -0.0061931800000000 ] - [ 0.0005333200000000, 0.0000000000000000, -0.0053880800000000 ] - [ -0.0002702000000000, 0.0000000000000000, -0.0051039000000000 ] - [ -0.0002777000000000, 0.0000000000000000, -0.0056576100000000 ] - [ 0.0013038100000000, 0.0000027800000000, 0.0053997100000000 ] - [ -0.0006447300000000, 0.0005550900000000, 0.0045599100000000 ] - [ -0.0006536700000000, -0.0005468300000000, 0.0061931800000000 ] - [ 0.0013038100000000, -0.0000027800000000, 0.0053997100000000 ] - [ -0.0006447300000000, -0.0005550900000000, 0.0045599100000000 ] - [ -0.0006536700000000, 0.0005468300000000, 0.0061931800000000 ] - [ 0.0005333200000000, 0.0000000000000000, 0.0053880800000000 ] - [ -0.0002702000000000, 0.0000000000000000, 0.0051039000000000 ] - [ -0.0002777000000000, 0.0000000000000000, 0.0056576100000000 ] - [ 0.0114783300000000, 0.0003836500000000, 0.0000000000000000 ] - [ -0.0109869700000000, 0.0016341000000000, 0.0000000000000000 ] - [ -0.0109189600000000, -0.0015977000000000, 0.0000000000000000 ] - [ 0.0114783300000000, -0.0003836500000000, 0.0000000000000000 ] - [ -0.0109869700000000, -0.0016341000000000, 0.0000000000000000 ] - [ -0.0109189600000000, 0.0015977000000000, 0.0000000000000000 ] - [ 0.0012949600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014474500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015015000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000797800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001593700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000788700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000578600000000, -0.0000212300000000, 0.0000000000000000 ] - [ -0.0001131800000000, -0.0000008700000000, 0.0000000000000000 ] - [ 0.0000543100000000, 0.0000170600000000, 0.0000000000000000 ] - [ 0.0000578600000000, 0.0000212300000000, 0.0000000000000000 ] - [ -0.0001131800000000, 0.0000008700000000, 0.0000000000000000 ] - [ 0.0000543100000000, -0.0000170600000000, 0.0000000000000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0002475900000000, 0.0024992100000000 ] - [ -0.0001342800000000, -0.0001493900000000, 0.0007559100000000 ] - [ 0.0001342800000000, -0.0001493900000000, 0.0007559100000000 ] - [ 0.0000000000000000, -0.0002513000000000, -0.0021742100000000 ] - [ 0.0001343900000000, -0.0001526400000000, -0.0004202800000000 ] - [ -0.0001343900000000, -0.0001526400000000, -0.0004202800000000 ] - [ 0.0000000000000000, 0.0007156500000000, 0.0001621700000000 ] - [ 0.0000003000000000, 0.0003025500000000, 0.0001660400000000 ] - [ -0.0000003000000000, 0.0003025500000000, 0.0001660400000000 ] - [ 0.0000000000000000, -0.0002475900000000, -0.0024992100000000 ] - [ -0.0001342800000000, -0.0001493900000000, -0.0007559100000000 ] - [ 0.0001342800000000, -0.0001493900000000, -0.0007559100000000 ] - [ 0.0000000000000000, -0.0002513000000000, 0.0021742100000000 ] - [ 0.0001343900000000, -0.0001526400000000, 0.0004202800000000 ] - [ -0.0001343900000000, -0.0001526400000000, 0.0004202800000000 ] - [ 0.0000000000000000, 0.0007156500000000, -0.0001621700000000 ] - [ 0.0000003000000000, 0.0003025500000000, -0.0001660400000000 ] - [ -0.0000003000000000, 0.0003025500000000, -0.0001660400000000 ] - [ -0.0018386900000000, -0.0007463600000000, 0.0036470400000000 ] - [ 0.0000000000000000, -0.0003364400000000, 0.0023970100000000 ] - [ 0.0018386900000000, -0.0007463600000000, 0.0036470400000000 ] - [ 0.0018451300000000, -0.0007672800000000, 0.0002904600000000 ] - [ 0.0000000000000000, -0.0003435400000000, 0.0015303400000000 ] - [ -0.0018451300000000, -0.0007672800000000, 0.0002904600000000 ] - [ 0.0000051500000000, 0.0014733500000000, 0.0019621400000000 ] - [ 0.0000000000000000, 0.0006699900000000, 0.0019639400000000 ] - [ -0.0000051500000000, 0.0014733500000000, 0.0019621400000000 ] - [ 0.0000000000000000, -0.0068761600000000, 0.0019742000000000 ] - [ -0.0000126400000000, -0.0023340100000000, 0.0019776900000000 ] - [ 0.0000126400000000, -0.0023340100000000, 0.0019776900000000 ] - [ 0.0000000000000000, 0.0041056200000000, -0.0010788400000000 ] - [ 0.0003775600000000, 0.0011399500000000, 0.0013037500000000 ] - [ -0.0003775600000000, 0.0011399500000000, 0.0013037500000000 ] - [ 0.0000000000000000, 0.0041170700000000, 0.0049911300000000 ] - [ -0.0003757900000000, 0.0011541900000000, 0.0026222100000000 ] - [ 0.0003757900000000, 0.0011541900000000, 0.0026222100000000 ] - [ -0.0018386900000000, -0.0007463600000000, -0.0036470400000000 ] - [ 0.0000000000000000, -0.0003364400000000, -0.0023970100000000 ] - [ 0.0018386900000000, -0.0007463600000000, -0.0036470400000000 ] - [ 0.0018451300000000, -0.0007672800000000, -0.0002904600000000 ] - [ 0.0000000000000000, -0.0003435400000000, -0.0015303400000000 ] - [ -0.0018451300000000, -0.0007672800000000, -0.0002904600000000 ] - [ 0.0000051500000000, 0.0014733500000000, -0.0019621400000000 ] - [ 0.0000000000000000, 0.0006699900000000, -0.0019639400000000 ] - [ -0.0000051500000000, 0.0014733500000000, -0.0019621400000000 ] - [ 0.0000000000000000, -0.0068761600000000, -0.0019742000000000 ] - [ -0.0000126400000000, -0.0023340100000000, -0.0019776900000000 ] - [ 0.0000126400000000, -0.0023340100000000, -0.0019776900000000 ] - [ 0.0000000000000000, 0.0041056200000000, 0.0010788400000000 ] - [ 0.0003775600000000, 0.0011399500000000, -0.0013037500000000 ] - [ -0.0003775600000000, 0.0011399500000000, -0.0013037500000000 ] - [ 0.0000000000000000, 0.0041170700000000, -0.0049911300000000 ] - [ -0.0003757900000000, 0.0011541900000000, -0.0026222100000000 ] - [ 0.0003757900000000, 0.0011541900000000, -0.0026222100000000 ] - [ 0.0000000000000000, -0.3082407000000000, 0.0000000000000000 ] - [ -0.0000043300000000, -0.0119722100000000, 0.0000000000000000 ] - [ 0.0000043300000000, -0.0119722100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0577327900000000, 0.0000000000000000 ] - [ 0.0025252800000000, 0.0070007100000000, 0.0000000000000000 ] - [ -0.0025252800000000, 0.0070007100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0571076700000000, 0.0000000000000000 ] - [ -0.0025151700000000, 0.0070143500000000, 0.0000000000000000 ] - [ 0.0025151700000000, 0.0070143500000000, 0.0000000000000000 ] - [ -0.0357679100000000, 0.0110318600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006615100000000, 0.0000000000000000 ] - [ 0.0357679100000000, 0.0110318600000000, 0.0000000000000000 ] - [ 0.0360802200000000, 0.0109265500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006633500000000, 0.0000000000000000 ] - [ -0.0360802200000000, 0.0109265500000000, 0.0000000000000000 ] - [ 0.0000395300000000, 0.0049116100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0026850500000000, 0.0000000000000000 ] - [ -0.0000395300000000, 0.0049116100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0128091900000000, -0.0289878300000000 ] - [ -0.0017670300000000, -0.0008088300000000, -0.0049634400000000 ] - [ 0.0017670300000000, -0.0008088300000000, -0.0049634400000000 ] - [ 0.0000000000000000, 0.0127264900000000, 0.0240807700000000 ] - [ 0.0017573300000000, -0.0008261000000000, -0.0003157100000000 ] - [ -0.0017573300000000, -0.0008261000000000, -0.0003157100000000 ] - [ 0.0000000000000000, 0.0052970200000000, -0.0026169500000000 ] - [ 0.0000032100000000, 0.0016441600000000, -0.0026378300000000 ] - [ -0.0000032100000000, 0.0016441600000000, -0.0026378300000000 ] - [ 0.0000000000000000, 0.0128091900000000, 0.0289878300000000 ] - [ -0.0017670300000000, -0.0008088300000000, 0.0049634400000000 ] - [ 0.0017670300000000, -0.0008088300000000, 0.0049634400000000 ] - [ 0.0000000000000000, 0.0127264900000000, -0.0240807700000000 ] - [ 0.0017573300000000, -0.0008261000000000, 0.0003157100000000 ] - [ -0.0017573300000000, -0.0008261000000000, 0.0003157100000000 ] - [ 0.0000000000000000, 0.0052970200000000, 0.0026169500000000 ] - [ 0.0000032100000000, 0.0016441600000000, 0.0026378300000000 ] - [ -0.0000032100000000, 0.0016441600000000, 0.0026378300000000 ] - [ 0.0000946900000000, 0.0101113100000000, -0.0005142500000000 ] - [ 0.0000000000000000, 0.0023776100000000, -0.0003957700000000 ] - [ -0.0000946900000000, 0.0101113100000000, -0.0005142500000000 ] - [ -0.0031691200000000, -0.0041872600000000, 0.0027372800000000 ] - [ 0.0000000000000000, -0.0011847900000000, 0.0003108700000000 ] - [ 0.0031691200000000, -0.0041872600000000, 0.0027372800000000 ] - [ 0.0031465600000000, -0.0042049900000000, -0.0035143000000000 ] - [ 0.0000000000000000, -0.0011936400000000, -0.0010973800000000 ] - [ -0.0031465600000000, -0.0042049900000000, -0.0035143000000000 ] - [ 0.0000946900000000, 0.0101113100000000, 0.0005142500000000 ] - [ 0.0000000000000000, 0.0023776100000000, 0.0003957700000000 ] - [ -0.0000946900000000, 0.0101113100000000, 0.0005142500000000 ] - [ -0.0031691200000000, -0.0041872600000000, -0.0027372800000000 ] - [ 0.0000000000000000, -0.0011847900000000, -0.0003108700000000 ] - [ 0.0031691200000000, -0.0041872600000000, -0.0027372800000000 ] - [ 0.0031465600000000, -0.0042049900000000, 0.0035143000000000 ] - [ 0.0000000000000000, -0.0011936400000000, 0.0010973800000000 ] - [ -0.0031465600000000, -0.0042049900000000, 0.0035143000000000 ] - [ 0.0000000000000000, 0.0030164100000000, -0.0162245600000000 ] - [ 0.0013484300000000, 0.0011620400000000, -0.0069309600000000 ] - [ -0.0013484300000000, 0.0011620400000000, -0.0069309600000000 ] - [ 0.0000000000000000, 0.0030594000000000, 0.0055083100000000 ] - [ -0.0013440200000000, 0.0011925800000000, -0.0038282600000000 ] - [ 0.0013440200000000, 0.0011925800000000, -0.0038282600000000 ] - [ 0.0000000000000000, -0.0062935100000000, -0.0053616300000000 ] - [ -0.0000039100000000, -0.0023294600000000, -0.0053742900000000 ] - [ 0.0000039100000000, -0.0023294600000000, -0.0053742900000000 ] - [ 0.0000000000000000, 0.0030164100000000, 0.0162245600000000 ] - [ 0.0013484300000000, 0.0011620400000000, 0.0069309600000000 ] - [ -0.0013484300000000, 0.0011620400000000, 0.0069309600000000 ] - [ 0.0000000000000000, 0.0030594000000000, -0.0055083100000000 ] - [ -0.0013440200000000, 0.0011925800000000, 0.0038282600000000 ] - [ 0.0013440200000000, 0.0011925800000000, 0.0038282600000000 ] - [ 0.0000000000000000, -0.0062935100000000, 0.0053616300000000 ] - [ -0.0000039100000000, -0.0023294600000000, 0.0053742900000000 ] - [ 0.0000039100000000, -0.0023294600000000, 0.0053742900000000 ] - [ 0.0000000000000000, 0.0510155400000000, 0.0000000000000000 ] - [ 0.0208271300000000, 0.0044964700000000, 0.0000000000000000 ] - [ -0.0208271300000000, 0.0044964700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0586423800000000, 0.0000000000000000 ] - [ -0.0208527600000000, 0.0045344400000000, 0.0000000000000000 ] - [ 0.0208527600000000, 0.0045344400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0431539000000000, 0.0000000000000000 ] - [ -0.0000269800000000, -0.0106876300000000, 0.0000000000000000 ] - [ 0.0000269800000000, -0.0106876300000000, 0.0000000000000000 ] - [ -0.0000010300000000, 0.0006484200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004003200000000, 0.0000000000000000 ] - [ 0.0000010300000000, 0.0006484200000000, 0.0000000000000000 ] - [ -0.0001376800000000, -0.0003252600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002006800000000, 0.0000000000000000 ] - [ 0.0001376800000000, -0.0003252600000000, 0.0000000000000000 ] - [ 0.0001361600000000, -0.0003256100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002012500000000, 0.0000000000000000 ] - [ -0.0001361600000000, -0.0003256100000000, 0.0000000000000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0001459400000000, 0.0016580900000000 ] - [ -0.0000658300000000, 0.0000406200000000, 0.0007402000000000 ] - [ 0.0000658300000000, 0.0000406200000000, 0.0007402000000000 ] - [ 0.0000000000000000, -0.0001459400000000, 0.0016580900000000 ] - [ -0.0000658300000000, -0.0000406200000000, 0.0007402000000000 ] - [ 0.0000658300000000, -0.0000406200000000, 0.0007402000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008961500000000 ] - [ -0.0000262400000000, 0.0000000000000000, 0.0005671500000000 ] - [ 0.0000262400000000, 0.0000000000000000, 0.0005671500000000 ] - [ 0.0000000000000000, -0.0001486800000000, 0.0013330500000000 ] - [ 0.0000663200000000, -0.0000414100000000, 0.0004062500000000 ] - [ -0.0000663200000000, -0.0000414100000000, 0.0004062500000000 ] - [ 0.0000000000000000, 0.0001486800000000, 0.0013330500000000 ] - [ 0.0000663200000000, 0.0000414100000000, 0.0004062500000000 ] - [ -0.0000663200000000, 0.0000414100000000, 0.0004062500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005529400000000 ] - [ 0.0000263800000000, 0.0000000000000000, 0.0002305100000000 ] - [ -0.0000263800000000, 0.0000000000000000, 0.0002305100000000 ] - [ -0.0010883300000000, 0.0004241400000000, 0.0025500400000000 ] - [ 0.0000000000000000, 0.0001323000000000, 0.0017316500000000 ] - [ 0.0010883300000000, 0.0004241400000000, 0.0025500400000000 ] - [ -0.0010883300000000, -0.0004241400000000, 0.0025500400000000 ] - [ 0.0000000000000000, -0.0001323000000000, 0.0017316500000000 ] - [ 0.0010883300000000, -0.0004241400000000, 0.0025500400000000 ] - [ -0.0004905800000000, 0.0000000000000000, 0.0019498400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018425500000000 ] - [ 0.0004905800000000, 0.0000000000000000, 0.0019498400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035884900000000 ] - [ -0.0008976700000000, 0.0000000000000000, 0.0025056400000000 ] - [ 0.0008976700000000, 0.0000000000000000, 0.0025056400000000 ] - [ 0.0000000000000000, -0.0015696000000000, 0.0028750500000000 ] - [ -0.0002110300000000, -0.0003016000000000, 0.0018932800000000 ] - [ 0.0002110300000000, -0.0003016000000000, 0.0018932800000000 ] - [ 0.0000000000000000, 0.0015696000000000, 0.0028750500000000 ] - [ -0.0002110300000000, 0.0003016000000000, 0.0018932800000000 ] - [ 0.0002110300000000, 0.0003016000000000, 0.0018932800000000 ] - [ 0.0010896000000000, -0.0004304900000000, -0.0013812400000000 ] - [ 0.0000000000000000, -0.0001344200000000, -0.0022048600000000 ] - [ -0.0010896000000000, -0.0004304900000000, -0.0013812400000000 ] - [ 0.0010896000000000, 0.0004304900000000, -0.0013812400000000 ] - [ 0.0000000000000000, 0.0001344200000000, -0.0022048600000000 ] - [ -0.0010896000000000, 0.0004304900000000, -0.0013812400000000 ] - [ 0.0005008100000000, 0.0000000000000000, -0.0019884700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020951300000000 ] - [ -0.0005008100000000, 0.0000000000000000, -0.0019884700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003350500000000 ] - [ 0.0009102700000000, 0.0000000000000000, -0.0014192600000000 ] - [ -0.0009102700000000, 0.0000000000000000, -0.0014192600000000 ] - [ 0.0000000000000000, 0.0015785600000000, -0.0010548800000000 ] - [ 0.0002114600000000, 0.0003089000000000, -0.0020440600000000 ] - [ -0.0002114600000000, 0.0003089000000000, -0.0020440600000000 ] - [ 0.0000000000000000, -0.0015785600000000, -0.0010548800000000 ] - [ 0.0002114600000000, -0.0003089000000000, -0.0020440600000000 ] - [ -0.0002114600000000, -0.0003089000000000, -0.0020440600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0431247300000000 ] - [ -0.0000020600000000, 0.0000000000000000, -0.0007372400000000 ] - [ 0.0000020600000000, 0.0000000000000000, -0.0007372400000000 ] - [ 0.0000000000000000, -0.0000886000000000, -0.0002310300000000 ] - [ -0.0000041700000000, -0.0000005500000000, -0.0003509200000000 ] - [ 0.0000041700000000, -0.0000005500000000, -0.0003509200000000 ] - [ 0.0000000000000000, 0.0000886000000000, -0.0002310300000000 ] - [ -0.0000041700000000, 0.0000005500000000, -0.0003509200000000 ] - [ 0.0000041700000000, 0.0000005500000000, -0.0003509200000000 ] - [ -0.0000445700000000, 0.0000193900000000, -0.0041643200000000 ] - [ 0.0000000000000000, -0.0000010400000000, -0.0004513800000000 ] - [ 0.0000445700000000, 0.0000193900000000, -0.0041643200000000 ] - [ -0.0000445700000000, -0.0000193900000000, -0.0041643200000000 ] - [ 0.0000000000000000, 0.0000010400000000, -0.0004513800000000 ] - [ 0.0000445700000000, -0.0000193900000000, -0.0041643200000000 ] - [ -0.0000156900000000, 0.0000000000000000, -0.0004510300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002883300000000 ] - [ 0.0000156900000000, 0.0000000000000000, -0.0004510300000000 ] - [ 0.0000000000000000, -0.0155978500000000, 0.0031476100000000 ] - [ 0.0003273700000000, -0.0003051500000000, -0.0038098400000000 ] - [ -0.0003273700000000, -0.0003051500000000, -0.0038098400000000 ] - [ 0.0000000000000000, 0.0155978500000000, 0.0031476100000000 ] - [ 0.0003273700000000, 0.0003051500000000, -0.0038098400000000 ] - [ -0.0003273700000000, 0.0003051500000000, -0.0038098400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039149100000000 ] - [ 0.0001622000000000, 0.0000000000000000, -0.0034161700000000 ] - [ -0.0001622000000000, 0.0000000000000000, -0.0034161700000000 ] - [ 0.0000000000000000, 0.0153559300000000, 0.0083780300000000 ] - [ -0.0003254700000000, 0.0003003100000000, 0.0014917800000000 ] - [ 0.0003254700000000, 0.0003003100000000, 0.0014917800000000 ] - [ 0.0000000000000000, -0.0153559300000000, 0.0083780300000000 ] - [ -0.0003254700000000, -0.0003003100000000, 0.0014917800000000 ] - [ 0.0003254700000000, -0.0003003100000000, 0.0014917800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014096300000000 ] - [ -0.0001637000000000, 0.0000000000000000, 0.0018835500000000 ] - [ 0.0001637000000000, 0.0000000000000000, 0.0018835500000000 ] - [ 0.0058976300000000, 0.0000000000000000, -0.0030756800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001571700000000 ] - [ -0.0058976300000000, 0.0000000000000000, -0.0030756800000000 ] - [ 0.0011914500000000, 0.0009150300000000, 0.0000965500000000 ] - [ 0.0000000000000000, 0.0000775900000000, -0.0000174300000000 ] - [ -0.0011914500000000, 0.0009150300000000, 0.0000965500000000 ] - [ 0.0011914500000000, -0.0009150300000000, 0.0000965500000000 ] - [ 0.0000000000000000, -0.0000775900000000, -0.0000174300000000 ] - [ -0.0011914500000000, -0.0009150300000000, 0.0000965500000000 ] - [ -0.0058901000000000, 0.0000000000000000, -0.0022416600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009600900000000 ] - [ 0.0058901000000000, 0.0000000000000000, -0.0022416600000000 ] - [ -0.0011906900000000, -0.0009227800000000, 0.0009060900000000 ] - [ 0.0000000000000000, -0.0000819900000000, 0.0007776700000000 ] - [ 0.0011906900000000, -0.0009227800000000, 0.0009060900000000 ] - [ -0.0011906900000000, 0.0009227800000000, 0.0009060900000000 ] - [ 0.0000000000000000, 0.0000819900000000, 0.0007776700000000 ] - [ 0.0011906900000000, 0.0009227800000000, 0.0009060900000000 ] - [ 0.0000000000000000, -0.0011183100000000, -0.0096746100000000 ] - [ 0.0010442100000000, -0.0006388900000000, -0.0056791400000000 ] - [ -0.0010442100000000, -0.0006388900000000, -0.0056791400000000 ] - [ 0.0000000000000000, 0.0011183100000000, -0.0096746100000000 ] - [ 0.0010442100000000, 0.0006388900000000, -0.0056791400000000 ] - [ -0.0010442100000000, 0.0006388900000000, -0.0056791400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056574600000000 ] - [ 0.0004277500000000, 0.0000000000000000, -0.0055941100000000 ] - [ -0.0004277500000000, 0.0000000000000000, -0.0055941100000000 ] - [ 0.0000000000000000, 0.0011331400000000, 0.0010738000000000 ] - [ -0.0010501800000000, 0.0006480800000000, 0.0050928200000000 ] - [ 0.0010501800000000, 0.0006480800000000, 0.0050928200000000 ] - [ 0.0000000000000000, -0.0011331400000000, 0.0010738000000000 ] - [ -0.0010501800000000, -0.0006480800000000, 0.0050928200000000 ] - [ 0.0010501800000000, -0.0006480800000000, 0.0050928200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051258500000000 ] - [ -0.0004306700000000, 0.0000000000000000, 0.0051843300000000 ] - [ 0.0004306700000000, 0.0000000000000000, 0.0051843300000000 ] - [ 0.0000000000000000, 0.0003297400000000, 0.0226082400000000 ] - [ 0.0000189100000000, 0.0000047300000000, 0.0022244400000000 ] - [ -0.0000189100000000, 0.0000047300000000, 0.0022244400000000 ] - [ 0.0000000000000000, -0.0003297400000000, 0.0226082400000000 ] - [ 0.0000189100000000, -0.0000047300000000, 0.0022244400000000 ] - [ -0.0000189100000000, -0.0000047300000000, 0.0022244400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034435600000000 ] - [ 0.0000119700000000, 0.0000000000000000, 0.0014403800000000 ] - [ -0.0000119700000000, 0.0000000000000000, 0.0014403800000000 ] - [ -0.0000013200000000, 0.0000000000000000, -0.0005783600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003929000000000 ] - [ 0.0000013200000000, 0.0000000000000000, -0.0005783600000000 ] - [ -0.0000004100000000, -0.0000011600000000, -0.0004632700000000 ] - [ 0.0000000000000000, -0.0000004700000000, -0.0003096700000000 ] - [ 0.0000004100000000, -0.0000011600000000, -0.0004632700000000 ] - [ -0.0000004100000000, 0.0000011600000000, -0.0004632700000000 ] - [ 0.0000000000000000, 0.0000004700000000, -0.0003096700000000 ] - [ 0.0000004100000000, 0.0000011600000000, -0.0004632700000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001307500000000, 0.0000000000000000, 0.0001719100000000 ] - [ 0.0001216500000000, 0.0000000000000000, 0.0000341200000000 ] - [ 0.0001250600000000, 0.0000000000000000, 0.0002988600000000 ] - [ -0.0001073800000000, -0.0000009900000000, 0.0001704100000000 ] - [ 0.0000557300000000, 0.0000261600000000, 0.0001391000000000 ] - [ 0.0000578000000000, -0.0000264700000000, 0.0001982100000000 ] - [ -0.0001073800000000, 0.0000009900000000, 0.0001704100000000 ] - [ 0.0000557300000000, -0.0000261600000000, 0.0001391000000000 ] - [ 0.0000578000000000, 0.0000264700000000, 0.0001982100000000 ] - [ 0.0009335200000000, 0.0000000000000000, -0.0002104000000000 ] - [ 0.0007940500000000, 0.0000000000000000, 0.0009493800000000 ] - [ 0.0007888500000000, 0.0000000000000000, -0.0012631500000000 ] - [ -0.0001669400000000, -0.0000023000000000, -0.0001673400000000 ] - [ 0.0001052400000000, 0.0000902900000000, 0.0001160100000000 ] - [ 0.0001065000000000, -0.0000894900000000, -0.0004443400000000 ] - [ -0.0001669400000000, 0.0000023000000000, -0.0001673400000000 ] - [ 0.0001052400000000, -0.0000902900000000, 0.0001160100000000 ] - [ 0.0001065000000000, 0.0000894900000000, -0.0004443400000000 ] - [ -0.0001818500000000, 0.0000000000000000, 0.0013345900000000 ] - [ 0.0011962000000000, 0.0000000000000000, 0.0019631700000000 ] - [ -0.0001481000000000, 0.0000000000000000, 0.0026071100000000 ] - [ -0.0002105200000000, 0.0000943500000000, 0.0018286600000000 ] - [ 0.0004138400000000, -0.0000001800000000, 0.0019654500000000 ] - [ -0.0002020600000000, -0.0000963200000000, 0.0021055900000000 ] - [ -0.0002105200000000, -0.0000943500000000, 0.0018286600000000 ] - [ 0.0004138400000000, 0.0000001800000000, 0.0019654500000000 ] - [ -0.0002020600000000, 0.0000963200000000, 0.0021055900000000 ] - [ -0.0003247500000000, -0.0000127300000000, 0.0019734300000000 ] - [ 0.0001277400000000, 0.0002345000000000, 0.0017722500000000 ] - [ 0.0001324700000000, -0.0002349000000000, 0.0021616200000000 ] - [ -0.0001391800000000, 0.0000000000000000, 0.0019683200000000 ] - [ 0.0000612800000000, 0.0000000000000000, 0.0019095900000000 ] - [ 0.0000636800000000, 0.0000000000000000, 0.0020235500000000 ] - [ -0.0003247500000000, 0.0000127300000000, 0.0019734300000000 ] - [ 0.0001277400000000, -0.0002345000000000, 0.0017722500000000 ] - [ 0.0001324700000000, 0.0002349000000000, 0.0021616200000000 ] - [ 0.0092272200000000, 0.0000000000000000, 0.0112641800000000 ] - [ 0.0053376000000000, 0.0000000000000000, -0.0019697400000000 ] - [ 0.0091133100000000, 0.0000000000000000, -0.0149783500000000 ] - [ -0.0007626900000000, 0.0007390200000000, -0.0011687900000000 ] - [ 0.0013856800000000, 0.0000017600000000, -0.0019673200000000 ] - [ -0.0007507400000000, -0.0007294800000000, -0.0027573100000000 ] - [ -0.0007626900000000, -0.0007390200000000, -0.0011687900000000 ] - [ 0.0013856800000000, -0.0000017600000000, -0.0019673200000000 ] - [ -0.0007507400000000, 0.0007294800000000, -0.0027573100000000 ] - [ -0.0039412400000000, -0.0000358000000000, -0.0019904900000000 ] - [ 0.0011942100000000, 0.0012685200000000, -0.0014348100000000 ] - [ 0.0011892900000000, -0.0012539300000000, -0.0024964300000000 ] - [ -0.0006024900000000, 0.0000000000000000, -0.0019675500000000 ] - [ 0.0002177200000000, 0.0000000000000000, -0.0020188300000000 ] - [ 0.0002194300000000, 0.0000000000000000, -0.0019182500000000 ] - [ -0.0039412400000000, 0.0000358000000000, -0.0019904900000000 ] - [ 0.0011942100000000, -0.0012685200000000, -0.0014348100000000 ] - [ 0.0011892900000000, 0.0012539300000000, -0.0024964300000000 ] - [ -0.0049971100000000, -0.0000776800000000, 0.0000356100000000 ] - [ 0.0010254500000000, 0.0017679500000000, -0.0003304900000000 ] - [ 0.0010265400000000, -0.0017553400000000, 0.0003228000000000 ] - [ -0.0004815400000000, 0.0000000000000000, -0.0000017400000000 ] - [ 0.0001591300000000, 0.0000000000000000, -0.0001654100000000 ] - [ 0.0001624200000000, 0.0000000000000000, 0.0001605900000000 ] - [ -0.0049971100000000, 0.0000776800000000, 0.0000356100000000 ] - [ 0.0010254500000000, -0.0017679500000000, -0.0003304900000000 ] - [ 0.0010265400000000, 0.0017553400000000, 0.0003228000000000 ] - [ 0.0127979300000000, 0.0000000000000000, -0.0155771200000000 ] - [ 0.0052963900000000, 0.0000000000000000, -0.0000071100000000 ] - [ 0.0127402100000000, 0.0000000000000000, 0.0153760000000000 ] - [ -0.0008278800000000, 0.0003477100000000, -0.0003065000000000 ] - [ 0.0016435500000000, 0.0000010800000000, -0.0000024500000000 ] - [ -0.0008070400000000, -0.0003489800000000, 0.0002991700000000 ] - [ -0.0008278800000000, -0.0003477100000000, -0.0003065000000000 ] - [ 0.0016435500000000, -0.0000010800000000, -0.0000024500000000 ] - [ -0.0008070400000000, 0.0003489800000000, 0.0002991700000000 ] - [ -0.0454910200000000, 0.0000000000000000, -0.0029994200000000 ] - [ 0.0025506200000000, 0.0000000000000000, -0.0024889800000000 ] - [ 0.0025414200000000, 0.0000000000000000, -0.0028138500000000 ] - [ -0.0012425800000000, -0.0000018800000000, -0.0026560600000000 ] - [ 0.0008648400000000, 0.0008819900000000, -0.0030616300000000 ] - [ 0.0008585800000000, -0.0008715500000000, -0.0022388900000000 ] - [ -0.0012425800000000, 0.0000018800000000, -0.0026560600000000 ] - [ 0.0008648400000000, -0.0008819900000000, -0.0030616300000000 ] - [ 0.0008585800000000, 0.0008715500000000, -0.0022388900000000 ] - [ 0.0036869300000000, 0.0000000000000000, 0.0027683500000000 ] - [ 0.0021424700000000, 0.0000000000000000, 0.0001545300000000 ] - [ 0.0021385700000000, 0.0000000000000000, 0.0050975600000000 ] - [ -0.0001710100000000, -0.0000093000000000, 0.0026464400000000 ] - [ 0.0001709900000000, 0.0001783000000000, 0.0022220400000000 ] - [ 0.0001749000000000, -0.0001782600000000, 0.0030542200000000 ] - [ -0.0001710100000000, 0.0000093000000000, 0.0026464400000000 ] - [ 0.0001709900000000, -0.0001783000000000, 0.0022220400000000 ] - [ 0.0001749000000000, 0.0001782600000000, 0.0030542200000000 ] - [ 0.0005581600000000, -0.0010227300000000, 0.0004574500000000 ] - [ -0.0009937600000000, -0.0000002900000000, -0.0003942200000000 ] - [ 0.0005303200000000, 0.0010326400000000, -0.0012497600000000 ] - [ 0.0001884700000000, 0.0000000000000000, -0.0002569700000000 ] - [ -0.0003916100000000, 0.0000000000000000, -0.0003956600000000 ] - [ 0.0001784300000000, 0.0000000000000000, -0.0005352800000000 ] - [ 0.0005581600000000, 0.0010227300000000, 0.0004574500000000 ] - [ -0.0009937600000000, 0.0000002900000000, -0.0003942200000000 ] - [ 0.0005303200000000, -0.0010326400000000, -0.0012497600000000 ] - [ -0.0007667000000000, -0.0055504600000000, -0.0008379300000000 ] - [ -0.0016241500000000, -0.0000040100000000, 0.0004004300000000 ] - [ -0.0008861000000000, 0.0056206500000000, 0.0016526100000000 ] - [ 0.0003761500000000, 0.0000000000000000, 0.0004531500000000 ] - [ -0.0007328200000000, 0.0000000000000000, 0.0003975900000000 ] - [ 0.0003682900000000, 0.0000000000000000, 0.0003482700000000 ] - [ -0.0007667000000000, 0.0055504600000000, -0.0008379300000000 ] - [ -0.0016241500000000, 0.0000040100000000, 0.0004004300000000 ] - [ -0.0008861000000000, -0.0056206500000000, 0.0016526100000000 ] - [ 0.0013013500000000, 0.0000000000000000, -0.0054193800000000 ] - [ -0.0006640600000000, 0.0000000000000000, -0.0042695500000000 ] - [ -0.0006865600000000, 0.0000000000000000, -0.0064935400000000 ] - [ 0.0004767500000000, 0.0000077200000000, -0.0053925200000000 ] - [ -0.0002297200000000, -0.0001814700000000, -0.0052053000000000 ] - [ -0.0002409900000000, 0.0001831200000000, -0.0055674000000000 ] - [ 0.0004767500000000, -0.0000077200000000, -0.0053925200000000 ] - [ -0.0002297200000000, 0.0001814700000000, -0.0052053000000000 ] - [ -0.0002409900000000, -0.0001831200000000, -0.0055674000000000 ] - [ 0.0147906900000000, 0.0000000000000000, 0.0053835900000000 ] - [ -0.0081049200000000, 0.0000000000000000, 0.0044534700000000 ] - [ -0.0080533000000000, 0.0000000000000000, 0.0063087200000000 ] - [ 0.0021391800000000, 0.0000122300000000, 0.0053836300000000 ] - [ -0.0010143600000000, -0.0012775000000000, 0.0049053100000000 ] - [ -0.0010140800000000, 0.0012620600000000, 0.0058606500000000 ] - [ 0.0021391800000000, -0.0000122300000000, 0.0053836300000000 ] - [ -0.0010143600000000, 0.0012775000000000, 0.0049053100000000 ] - [ -0.0010140800000000, -0.0012620600000000, 0.0058606500000000 ] - [ 0.0153285800000000, 0.0000000000000000, 0.0002130800000000 ] - [ -0.0126358700000000, 0.0000000000000000, 0.0017827400000000 ] - [ -0.0126081100000000, 0.0000000000000000, -0.0017373700000000 ] - [ 0.0019469700000000, 0.0000394300000000, 0.0000155100000000 ] - [ -0.0009133000000000, -0.0015518900000000, 0.0010237200000000 ] - [ -0.0009272500000000, 0.0015430400000000, -0.0009995300000000 ] - [ 0.0019469700000000, -0.0000394300000000, 0.0000155100000000 ] - [ -0.0009133000000000, 0.0015518900000000, 0.0010237200000000 ] - [ -0.0009272500000000, -0.0015430400000000, -0.0009995300000000 ] - [ 0.0001507200000000, -0.0001445500000000, -0.0001842200000000 ] - [ -0.0003035100000000, -0.0000010700000000, -0.0000023700000000 ] - [ 0.0001431600000000, 0.0001465700000000, 0.0001803100000000 ] - [ 0.0000772700000000, 0.0000000000000000, -0.0000551400000000 ] - [ -0.0001529500000000, 0.0000000000000000, -0.0000012900000000 ] - [ 0.0000746900000000, 0.0000000000000000, 0.0000525400000000 ] - [ 0.0001507200000000, 0.0001445500000000, -0.0001842200000000 ] - [ -0.0003035100000000, 0.0000010700000000, -0.0000023700000000 ] - [ 0.0001431600000000, -0.0001465700000000, 0.0001803100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0084830500000000 ] - [ -0.0000273600000000, 0.0000000000000000, 0.0027427800000000 ] - [ 0.0000273600000000, 0.0000000000000000, 0.0027427800000000 ] - [ 0.0000000000000000, -0.0000273600000000, 0.0027427800000000 ] - [ 0.0000772700000000, 0.0000772700000000, 0.0018820500000000 ] - [ -0.0000772700000000, 0.0000772700000000, 0.0018820500000000 ] - [ 0.0000000000000000, 0.0000273600000000, 0.0027427800000000 ] - [ 0.0000772700000000, -0.0000772700000000, 0.0018820500000000 ] - [ -0.0000772700000000, -0.0000772700000000, 0.0018820500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0254789800000000 ] - [ 0.0011994100000000, 0.0000000000000000, 0.0013952700000000 ] - [ -0.0011994100000000, 0.0000000000000000, 0.0013952700000000 ] - [ 0.0000000000000000, 0.0011994100000000, 0.0013952700000000 ] - [ 0.0002280200000000, 0.0002280200000000, 0.0003511600000000 ] - [ -0.0002280200000000, 0.0002280200000000, 0.0003511600000000 ] - [ 0.0000000000000000, -0.0011994100000000, 0.0013952700000000 ] - [ 0.0002280200000000, -0.0002280200000000, 0.0003511600000000 ] - [ -0.0002280200000000, -0.0002280200000000, 0.0003511600000000 ] - [ -0.0029208500000000, 0.0000000000000000, 0.0044414000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025546400000000 ] - [ 0.0029208500000000, 0.0000000000000000, 0.0044414000000000 ] - [ -0.0007965600000000, -0.0005067100000000, 0.0026291100000000 ] - [ 0.0000000000000000, -0.0002159600000000, 0.0021687100000000 ] - [ 0.0007965600000000, -0.0005067100000000, 0.0026291100000000 ] - [ -0.0007965600000000, 0.0005067100000000, 0.0026291100000000 ] - [ 0.0000000000000000, 0.0002159600000000, 0.0021687100000000 ] - [ 0.0007965600000000, 0.0005067100000000, 0.0026291100000000 ] - [ 0.0000000000000000, -0.0029208500000000, 0.0044414000000000 ] - [ -0.0005067100000000, -0.0007965600000000, 0.0026291100000000 ] - [ 0.0005067100000000, -0.0007965600000000, 0.0026291100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025546400000000 ] - [ -0.0002159600000000, 0.0000000000000000, 0.0021687100000000 ] - [ 0.0002159600000000, 0.0000000000000000, 0.0021687100000000 ] - [ 0.0000000000000000, 0.0029208500000000, 0.0044414000000000 ] - [ -0.0005067100000000, 0.0007965600000000, 0.0026291100000000 ] - [ 0.0005067100000000, 0.0007965600000000, 0.0026291100000000 ] - [ 0.0216497500000000, 0.0000000000000000, 0.0071277500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048403900000000 ] - [ -0.0216497500000000, 0.0000000000000000, 0.0071277500000000 ] - [ 0.0024323200000000, 0.0013525300000000, -0.0029450100000000 ] - [ 0.0000000000000000, 0.0004058300000000, -0.0029233400000000 ] - [ -0.0024323200000000, 0.0013525300000000, -0.0029450100000000 ] - [ 0.0024323200000000, -0.0013525300000000, -0.0029450100000000 ] - [ 0.0000000000000000, -0.0004058300000000, -0.0029233400000000 ] - [ -0.0024323200000000, -0.0013525300000000, -0.0029450100000000 ] - [ 0.0000000000000000, 0.0216497500000000, 0.0071277500000000 ] - [ 0.0013525300000000, 0.0024323200000000, -0.0029450100000000 ] - [ -0.0013525300000000, 0.0024323200000000, -0.0029450100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048403900000000 ] - [ 0.0004058300000000, 0.0000000000000000, -0.0029233400000000 ] - [ -0.0004058300000000, 0.0000000000000000, -0.0029233400000000 ] - [ 0.0000000000000000, -0.0216497500000000, 0.0071277500000000 ] - [ 0.0013525300000000, -0.0024323200000000, -0.0029450100000000 ] - [ -0.0013525300000000, -0.0024323200000000, -0.0029450100000000 ] - [ 0.0000000000000000, -0.0264328700000000, 0.0058112400000000 ] - [ -0.0009732700000000, -0.0023226200000000, -0.0011544000000000 ] - [ 0.0009732700000000, -0.0023226200000000, -0.0011544000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012475900000000 ] - [ -0.0003953800000000, 0.0000000000000000, -0.0007638800000000 ] - [ 0.0003953800000000, 0.0000000000000000, -0.0007638800000000 ] - [ 0.0000000000000000, 0.0264328700000000, 0.0058112400000000 ] - [ -0.0009732700000000, 0.0023226200000000, -0.0011544000000000 ] - [ 0.0009732700000000, 0.0023226200000000, -0.0011544000000000 ] - [ -0.0264328700000000, 0.0000000000000000, 0.0058112400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012475900000000 ] - [ 0.0264328700000000, 0.0000000000000000, 0.0058112400000000 ] - [ -0.0023226200000000, -0.0009732700000000, -0.0011544000000000 ] - [ 0.0000000000000000, -0.0003953800000000, -0.0007638800000000 ] - [ 0.0023226200000000, -0.0009732700000000, -0.0011544000000000 ] - [ -0.0023226200000000, 0.0009732700000000, -0.0011544000000000 ] - [ 0.0000000000000000, 0.0003953800000000, -0.0007638800000000 ] - [ 0.0023226200000000, 0.0009732700000000, -0.0011544000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2140679700000000 ] - [ -0.0001689600000000, 0.0000000000000000, -0.0102318700000000 ] - [ 0.0001689600000000, 0.0000000000000000, -0.0102318700000000 ] - [ 0.0000000000000000, -0.0001689600000000, -0.0102318700000000 ] - [ 0.0004054800000000, 0.0004054800000000, -0.0061015000000000 ] - [ -0.0004054800000000, 0.0004054800000000, -0.0061015000000000 ] - [ 0.0000000000000000, 0.0001689600000000, -0.0102318700000000 ] - [ 0.0004054800000000, -0.0004054800000000, -0.0061015000000000 ] - [ -0.0004054800000000, -0.0004054800000000, -0.0061015000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0463265500000000 ] - [ -0.0024703300000000, 0.0000000000000000, 0.0033017500000000 ] - [ 0.0024703300000000, 0.0000000000000000, 0.0033017500000000 ] - [ 0.0000000000000000, -0.0024703300000000, 0.0033017500000000 ] - [ -0.0004148700000000, -0.0004148700000000, 0.0019926100000000 ] - [ 0.0004148700000000, -0.0004148700000000, 0.0019926100000000 ] - [ 0.0000000000000000, 0.0024703300000000, 0.0033017500000000 ] - [ -0.0004148700000000, 0.0004148700000000, 0.0019926100000000 ] - [ 0.0004148700000000, 0.0004148700000000, 0.0019926100000000 ] - [ 0.0032136400000000, 0.0032136400000000, -0.0023738200000000 ] - [ 0.0000000000000000, 0.0008300500000000, -0.0006064300000000 ] - [ -0.0032136400000000, 0.0032136400000000, -0.0023738200000000 ] - [ 0.0008300500000000, 0.0000000000000000, -0.0006064300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004237900000000 ] - [ -0.0008300500000000, 0.0000000000000000, -0.0006064300000000 ] - [ 0.0032136400000000, -0.0032136400000000, -0.0023738200000000 ] - [ 0.0000000000000000, -0.0008300500000000, -0.0006064300000000 ] - [ -0.0032136400000000, -0.0032136400000000, -0.0023738200000000 ] - [ -0.0049739700000000, -0.0049739700000000, 0.0084917000000000 ] - [ 0.0000000000000000, 0.0001445800000000, 0.0031669300000000 ] - [ 0.0049739700000000, -0.0049739700000000, 0.0084917000000000 ] - [ 0.0001445800000000, 0.0000000000000000, 0.0031669300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022308600000000 ] - [ -0.0001445800000000, 0.0000000000000000, 0.0031669300000000 ] - [ -0.0049739700000000, 0.0049739700000000, 0.0084917000000000 ] - [ 0.0000000000000000, -0.0001445800000000, 0.0031669300000000 ] - [ 0.0049739700000000, 0.0049739700000000, 0.0084917000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0217678600000000 ] - [ 0.0021286300000000, 0.0000000000000000, -0.0087525400000000 ] - [ -0.0021286300000000, 0.0000000000000000, -0.0087525400000000 ] - [ 0.0000000000000000, 0.0021286300000000, -0.0087525400000000 ] - [ 0.0007463100000000, 0.0007463100000000, -0.0072661000000000 ] - [ -0.0007463100000000, 0.0007463100000000, -0.0072661000000000 ] - [ 0.0000000000000000, -0.0021286300000000, -0.0087525400000000 ] - [ 0.0007463100000000, -0.0007463100000000, -0.0072661000000000 ] - [ -0.0007463100000000, -0.0007463100000000, -0.0072661000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0231889100000000 ] - [ -0.0114418700000000, 0.0000000000000000, 0.0079391800000000 ] - [ 0.0114418700000000, 0.0000000000000000, 0.0079391800000000 ] - [ 0.0000000000000000, -0.0114418700000000, 0.0079391800000000 ] - [ -0.0019090800000000, -0.0019090800000000, 0.0061851400000000 ] - [ 0.0019090800000000, -0.0019090800000000, 0.0061851400000000 ] - [ 0.0000000000000000, 0.0114418700000000, 0.0079391800000000 ] - [ -0.0019090800000000, 0.0019090800000000, 0.0061851400000000 ] - [ 0.0019090800000000, 0.0019090800000000, 0.0061851400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0944315700000000 ] - [ 0.0135393800000000, 0.0000000000000000, 0.0067092000000000 ] - [ -0.0135393800000000, 0.0000000000000000, 0.0067092000000000 ] - [ 0.0000000000000000, 0.0135393800000000, 0.0067092000000000 ] - [ 0.0016118600000000, 0.0016118600000000, 0.0038163500000000 ] - [ -0.0016118600000000, 0.0016118600000000, 0.0038163500000000 ] - [ 0.0000000000000000, -0.0135393800000000, 0.0067092000000000 ] - [ 0.0016118600000000, -0.0016118600000000, 0.0038163500000000 ] - [ -0.0016118600000000, -0.0016118600000000, 0.0038163500000000 ] - [ -0.0007103800000000, -0.0007103800000000, -0.0019703000000000 ] - [ 0.0000000000000000, -0.0001729600000000, -0.0010221600000000 ] - [ 0.0007103800000000, -0.0007103800000000, -0.0019703000000000 ] - [ -0.0001729600000000, 0.0000000000000000, -0.0010221600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007186600000000 ] - [ 0.0001729600000000, 0.0000000000000000, -0.0010221600000000 ] - [ -0.0007103800000000, 0.0007103800000000, -0.0019703000000000 ] - [ 0.0000000000000000, 0.0001729600000000, -0.0010221600000000 ] - [ 0.0007103800000000, 0.0007103800000000, -0.0019703000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0081857400000000 ] - [ 0.0000317400000000, 0.0000000000000000, -0.0024055100000000 ] - [ -0.0000317400000000, 0.0000000000000000, -0.0024055100000000 ] - [ 0.0000000000000000, 0.0000317400000000, -0.0024055100000000 ] - [ -0.0000749500000000, -0.0000749500000000, -0.0015435300000000 ] - [ 0.0000749500000000, -0.0000749500000000, -0.0015435300000000 ] - [ 0.0000000000000000, -0.0000317400000000, -0.0024055100000000 ] - [ -0.0000749500000000, 0.0000749500000000, -0.0015435300000000 ] - [ 0.0000749500000000, 0.0000749500000000, -0.0015435300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0253146400000000 ] - [ -0.0011932800000000, 0.0000000000000000, -0.0017387600000000 ] - [ 0.0011932800000000, 0.0000000000000000, -0.0017387600000000 ] - [ 0.0000000000000000, -0.0011932800000000, -0.0017387600000000 ] - [ -0.0002262100000000, -0.0002262100000000, -0.0007000100000000 ] - [ 0.0002262100000000, -0.0002262100000000, -0.0007000100000000 ] - [ 0.0000000000000000, 0.0011932800000000, -0.0017387600000000 ] - [ -0.0002262100000000, 0.0002262100000000, -0.0007000100000000 ] - [ 0.0002262100000000, 0.0002262100000000, -0.0007000100000000 ] - [ 0.0029650000000000, 0.0000000000000000, -0.0005197600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013908300000000 ] - [ -0.0029650000000000, 0.0000000000000000, -0.0005197600000000 ] - [ 0.0008043400000000, 0.0005116500000000, 0.0013102000000000 ] - [ 0.0000000000000000, 0.0002175000000000, 0.0017710200000000 ] - [ -0.0008043400000000, 0.0005116500000000, 0.0013102000000000 ] - [ 0.0008043400000000, -0.0005116500000000, 0.0013102000000000 ] - [ 0.0000000000000000, -0.0002175000000000, 0.0017710200000000 ] - [ -0.0008043400000000, -0.0005116500000000, 0.0013102000000000 ] - [ 0.0000000000000000, 0.0029650000000000, -0.0005197600000000 ] - [ 0.0005116500000000, 0.0008043400000000, 0.0013102000000000 ] - [ -0.0005116500000000, 0.0008043400000000, 0.0013102000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013908300000000 ] - [ 0.0002175000000000, 0.0000000000000000, 0.0017710200000000 ] - [ -0.0002175000000000, 0.0000000000000000, 0.0017710200000000 ] - [ 0.0000000000000000, -0.0029650000000000, -0.0005197600000000 ] - [ 0.0005116500000000, -0.0008043400000000, 0.0013102000000000 ] - [ -0.0005116500000000, -0.0008043400000000, 0.0013102000000000 ] - [ -0.0214059500000000, 0.0000000000000000, -0.0110524200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008915100000000 ] - [ 0.0214059500000000, 0.0000000000000000, -0.0110524200000000 ] - [ -0.0024222200000000, -0.0013620600000000, -0.0010077000000000 ] - [ 0.0000000000000000, -0.0004055200000000, -0.0010138600000000 ] - [ 0.0024222200000000, -0.0013620600000000, -0.0010077000000000 ] - [ -0.0024222200000000, 0.0013620600000000, -0.0010077000000000 ] - [ 0.0000000000000000, 0.0004055200000000, -0.0010138600000000 ] - [ 0.0024222200000000, 0.0013620600000000, -0.0010077000000000 ] - [ 0.0000000000000000, -0.0214059500000000, -0.0110524200000000 ] - [ -0.0013620600000000, -0.0024222200000000, -0.0010077000000000 ] - [ 0.0013620600000000, -0.0024222200000000, -0.0010077000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008915100000000 ] - [ -0.0004055200000000, 0.0000000000000000, -0.0010138600000000 ] - [ 0.0004055200000000, 0.0000000000000000, -0.0010138600000000 ] - [ 0.0000000000000000, 0.0214059500000000, -0.0110524200000000 ] - [ -0.0013620600000000, 0.0024222200000000, -0.0010077000000000 ] - [ 0.0013620600000000, 0.0024222200000000, -0.0010077000000000 ] - [ 0.0000000000000000, 0.0266413100000000, -0.0057127200000000 ] - [ 0.0009670900000000, 0.0023229500000000, 0.0011631100000000 ] - [ -0.0009670900000000, 0.0023229500000000, 0.0011631100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012581900000000 ] - [ 0.0003958100000000, 0.0000000000000000, 0.0007681200000000 ] - [ -0.0003958100000000, 0.0000000000000000, 0.0007681200000000 ] - [ 0.0000000000000000, -0.0266413100000000, -0.0057127200000000 ] - [ 0.0009670900000000, -0.0023229500000000, 0.0011631100000000 ] - [ -0.0009670900000000, -0.0023229500000000, 0.0011631100000000 ] - [ 0.0266413100000000, 0.0000000000000000, -0.0057127200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012581900000000 ] - [ -0.0266413100000000, 0.0000000000000000, -0.0057127200000000 ] - [ 0.0023229500000000, 0.0009670900000000, 0.0011631100000000 ] - [ 0.0000000000000000, 0.0003958100000000, 0.0007681200000000 ] - [ -0.0023229500000000, 0.0009670900000000, 0.0011631100000000 ] - [ 0.0023229500000000, -0.0009670900000000, 0.0011631100000000 ] - [ 0.0000000000000000, -0.0003958100000000, 0.0007681200000000 ] - [ -0.0023229500000000, -0.0009670900000000, 0.0011631100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2158189300000000 ] - [ 0.0001561600000000, 0.0000000000000000, 0.0049600600000000 ] - [ -0.0001561600000000, 0.0000000000000000, 0.0049600600000000 ] - [ 0.0000000000000000, 0.0001561600000000, 0.0049600600000000 ] - [ -0.0004163600000000, -0.0004163600000000, 0.0008210300000000 ] - [ 0.0004163600000000, -0.0004163600000000, 0.0008210300000000 ] - [ 0.0000000000000000, -0.0001561600000000, 0.0049600600000000 ] - [ -0.0004163600000000, 0.0004163600000000, 0.0008210300000000 ] - [ 0.0004163600000000, 0.0004163600000000, 0.0008210300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0418345800000000 ] - [ 0.0024724900000000, 0.0000000000000000, 0.0020065000000000 ] - [ -0.0024724900000000, 0.0000000000000000, 0.0020065000000000 ] - [ 0.0000000000000000, 0.0024724900000000, 0.0020065000000000 ] - [ 0.0004171600000000, 0.0004171600000000, 0.0033121200000000 ] - [ -0.0004171600000000, 0.0004171600000000, 0.0033121200000000 ] - [ 0.0000000000000000, -0.0024724900000000, 0.0020065000000000 ] - [ 0.0004171600000000, -0.0004171600000000, 0.0033121200000000 ] - [ -0.0004171600000000, -0.0004171600000000, 0.0033121200000000 ] - [ -0.0032420300000000, -0.0032420300000000, 0.0015741200000000 ] - [ 0.0000000000000000, -0.0008287000000000, -0.0001891300000000 ] - [ 0.0032420300000000, -0.0032420300000000, 0.0015741200000000 ] - [ -0.0008287000000000, 0.0000000000000000, -0.0001891300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003681400000000 ] - [ 0.0008287000000000, 0.0000000000000000, -0.0001891300000000 ] - [ -0.0032420300000000, 0.0032420300000000, 0.0015741200000000 ] - [ 0.0000000000000000, 0.0008287000000000, -0.0001891300000000 ] - [ 0.0032420300000000, 0.0032420300000000, 0.0015741200000000 ] - [ 0.0051095200000000, 0.0051095200000000, -0.0076336100000000 ] - [ 0.0000000000000000, -0.0001432400000000, -0.0023781200000000 ] - [ -0.0051095200000000, 0.0051095200000000, -0.0076336100000000 ] - [ -0.0001432400000000, 0.0000000000000000, -0.0023781200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014431500000000 ] - [ 0.0001432400000000, 0.0000000000000000, -0.0023781200000000 ] - [ 0.0051095200000000, -0.0051095200000000, -0.0076336100000000 ] - [ 0.0000000000000000, 0.0001432400000000, -0.0023781200000000 ] - [ -0.0051095200000000, -0.0051095200000000, -0.0076336100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0111250200000000 ] - [ -0.0021625400000000, 0.0000000000000000, -0.0020316100000000 ] - [ 0.0021625400000000, 0.0000000000000000, -0.0020316100000000 ] - [ 0.0000000000000000, -0.0021625400000000, -0.0020316100000000 ] - [ -0.0007537400000000, -0.0007537400000000, -0.0035129400000000 ] - [ 0.0007537400000000, -0.0007537400000000, -0.0035129400000000 ] - [ 0.0000000000000000, 0.0021625400000000, -0.0020316100000000 ] - [ -0.0007537400000000, 0.0007537400000000, -0.0035129400000000 ] - [ 0.0007537400000000, 0.0007537400000000, -0.0035129400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0349680700000000 ] - [ 0.0114182100000000, 0.0000000000000000, 0.0028620300000000 ] - [ -0.0114182100000000, 0.0000000000000000, 0.0028620300000000 ] - [ 0.0000000000000000, 0.0114182100000000, 0.0028620300000000 ] - [ 0.0019127700000000, 0.0019127700000000, 0.0046027100000000 ] - [ -0.0019127700000000, 0.0019127700000000, 0.0046027100000000 ] - [ 0.0000000000000000, -0.0114182100000000, 0.0028620300000000 ] - [ 0.0019127700000000, -0.0019127700000000, 0.0046027100000000 ] - [ -0.0019127700000000, -0.0019127700000000, 0.0046027100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1028483100000000 ] - [ -0.0135324700000000, 0.0000000000000000, -0.0067561200000000 ] - [ 0.0135324700000000, 0.0000000000000000, -0.0067561200000000 ] - [ 0.0000000000000000, -0.0135324700000000, -0.0067561200000000 ] - [ -0.0016058900000000, -0.0016058900000000, -0.0038462700000000 ] - [ 0.0016058900000000, -0.0016058900000000, -0.0038462700000000 ] - [ 0.0000000000000000, 0.0135324700000000, -0.0067561200000000 ] - [ -0.0016058900000000, 0.0016058900000000, -0.0038462700000000 ] - [ 0.0016058900000000, 0.0016058900000000, -0.0038462700000000 ] - [ 0.0007005700000000, 0.0007005700000000, 0.0019704200000000 ] - [ 0.0000000000000000, 0.0001719700000000, 0.0010248600000000 ] - [ -0.0007005700000000, 0.0007005700000000, 0.0019704200000000 ] - [ 0.0001719700000000, 0.0000000000000000, 0.0010248600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007221300000000 ] - [ -0.0001719700000000, 0.0000000000000000, 0.0010248600000000 ] - [ 0.0007005700000000, -0.0007005700000000, 0.0019704200000000 ] - [ 0.0000000000000000, -0.0001719700000000, 0.0010248600000000 ] - [ -0.0007005700000000, -0.0007005700000000, 0.0019704200000000 ]- atom: 91 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002707700000000, -0.0007925400000000, -0.0019903700000000 ] - [ 0.0002739200000000, 0.0007950100000000, 0.0023308800000000 ] - [ -0.0005187600000000, 0.0000003100000000, 0.0001695700000000 ] - [ 0.0002707700000000, 0.0007925400000000, -0.0019903700000000 ] - [ 0.0002739200000000, -0.0007950100000000, 0.0023308800000000 ] - [ -0.0005187600000000, -0.0000003100000000, 0.0001695700000000 ] - [ 0.0001093700000000, 0.0000000000000000, -0.0002772800000000 ] - [ 0.0001111800000000, 0.0000000000000000, 0.0006143400000000 ] - [ -0.0002338900000000, 0.0000000000000000, 0.0001764500000000 ] - [ 0.0001177800000000, -0.0000313700000000, -0.0000352700000000 ] - [ 0.0001183000000000, 0.0000321300000000, -0.0003060200000000 ] - [ -0.0002361200000000, 0.0000002700000000, -0.0001703000000000 ] - [ 0.0001177800000000, 0.0000313700000000, -0.0000352700000000 ] - [ 0.0001183000000000, -0.0000321300000000, -0.0003060200000000 ] - [ -0.0002361200000000, -0.0000002700000000, -0.0001703000000000 ] - [ 0.0000883300000000, 0.0000000000000000, -0.0000861700000000 ] - [ 0.0000892100000000, 0.0000000000000000, -0.0002563200000000 ] - [ -0.0001782400000000, 0.0000000000000000, -0.0001683400000000 ] - [ 0.0115101000000000, 0.0000002700000000, 0.0019577500000000 ] - [ -0.0034497400000000, 0.0010243200000000, 0.0028555800000000 ] - [ -0.0034561100000000, -0.0010172100000000, 0.0010956000000000 ] - [ 0.0115101000000000, -0.0000002700000000, 0.0019577500000000 ] - [ -0.0034497400000000, -0.0010243200000000, 0.0028555800000000 ] - [ -0.0034561100000000, 0.0010172100000000, 0.0010956000000000 ] - [ 0.0018978000000000, 0.0000000000000000, 0.0019678600000000 ] - [ -0.0009211600000000, 0.0000000000000000, 0.0022285700000000 ] - [ -0.0009296500000000, 0.0000000000000000, 0.0017159000000000 ] - [ 0.0042495200000000, 0.0000000000000000, 0.0006992600000000 ] - [ 0.0046209600000000, 0.0000000000000000, 0.0029453100000000 ] - [ -0.0017851700000000, 0.0000000000000000, 0.0019747000000000 ] - [ 0.0005955300000000, 0.0022257700000000, 0.0017753800000000 ] - [ 0.0006032200000000, -0.0022256400000000, 0.0021685300000000 ] - [ -0.0009704000000000, 0.0000000400000000, 0.0019708400000000 ] - [ 0.0005955300000000, -0.0022257700000000, 0.0017753800000000 ] - [ 0.0006032200000000, 0.0022256400000000, 0.0021685300000000 ] - [ -0.0009704000000000, -0.0000000400000000, 0.0019708400000000 ] - [ 0.0011574200000000, 0.0000003200000000, -0.0019699600000000 ] - [ -0.0005782200000000, 0.0000622200000000, -0.0022591200000000 ] - [ -0.0005796000000000, -0.0000619300000000, -0.0016819300000000 ] - [ 0.0011574200000000, -0.0000003200000000, -0.0019699600000000 ] - [ -0.0005782200000000, -0.0000622200000000, -0.0022591200000000 ] - [ -0.0005796000000000, 0.0000619300000000, -0.0016819300000000 ] - [ 0.0007186200000000, 0.0000000000000000, -0.0019701200000000 ] - [ -0.0003587800000000, 0.0000000000000000, -0.0021233500000000 ] - [ -0.0003599300000000, 0.0000000000000000, -0.0018206000000000 ] - [ 0.0002172900000000, 0.0000000000000000, -0.0015499800000000 ] - [ 0.0002176300000000, 0.0000000000000000, -0.0023926600000000 ] - [ -0.0004481100000000, 0.0000000000000000, -0.0019712100000000 ] - [ 0.0001363300000000, 0.0002630800000000, -0.0016600900000000 ] - [ 0.0001373400000000, -0.0002638500000000, -0.0022810300000000 ] - [ -0.0002744000000000, -0.0000002900000000, -0.0019713000000000 ] - [ 0.0001363300000000, -0.0002630800000000, -0.0016600900000000 ] - [ 0.0001373400000000, 0.0002638500000000, -0.0022810300000000 ] - [ -0.0002744000000000, 0.0000002900000000, -0.0019713000000000 ] - [ -0.0020254200000000, 0.0000000000000000, 0.0058938700000000 ] - [ -0.0019683100000000, 0.0000000000000000, -0.0058984900000000 ] - [ -0.0013773100000000, 0.0000000000000000, -0.0000015400000000 ] - [ 0.0005221500000000, 0.0031566200000000, 0.0011891200000000 ] - [ 0.0005246300000000, -0.0031597600000000, -0.0011935000000000 ] - [ -0.0008547700000000, -0.0000013300000000, -0.0000002900000000 ] - [ 0.0005221500000000, -0.0031566200000000, 0.0011891200000000 ] - [ 0.0005246300000000, 0.0031597600000000, -0.0011935000000000 ] - [ -0.0008547700000000, 0.0000013300000000, -0.0000002900000000 ] - [ 0.0101114500000000, -0.0000102600000000, 0.0000061400000000 ] - [ -0.0041929900000000, 0.0005939400000000, -0.0009204500000000 ] - [ -0.0041989500000000, -0.0005891700000000, 0.0009171600000000 ] - [ 0.0101114500000000, 0.0000102600000000, 0.0000061400000000 ] - [ -0.0041929900000000, -0.0005939400000000, -0.0009204500000000 ] - [ -0.0041989500000000, 0.0005891700000000, 0.0009171600000000 ] - [ 0.0023767400000000, 0.0000000000000000, 0.0000000600000000 ] - [ -0.0011880900000000, 0.0000000000000000, -0.0000804100000000 ] - [ -0.0011895900000000, 0.0000000000000000, 0.0000801900000000 ] - [ 0.0005427100000000, -0.0010264500000000, 0.0005839600000000 ] - [ 0.0005469100000000, 0.0010310000000000, -0.0058736900000000 ] - [ -0.0009950500000000, 0.0000002700000000, -0.0026427900000000 ] - [ 0.0005427100000000, 0.0010264500000000, 0.0005839600000000 ] - [ 0.0005469100000000, -0.0010310000000000, -0.0058736900000000 ] - [ -0.0009950500000000, -0.0000002700000000, -0.0026427900000000 ] - [ 0.0001819600000000, 0.0000000000000000, -0.0018156600000000 ] - [ 0.0001833300000000, 0.0000000000000000, -0.0034748400000000 ] - [ -0.0003899500000000, 0.0000000000000000, -0.0026436700000000 ] - [ -0.0008984100000000, -0.0056203100000000, 0.0076825200000000 ] - [ -0.0007545200000000, 0.0055491600000000, -0.0023957900000000 ] - [ -0.0016227600000000, 0.0000028800000000, 0.0026453400000000 ] - [ -0.0008984100000000, 0.0056203100000000, 0.0076825200000000 ] - [ -0.0007545200000000, -0.0055491600000000, -0.0023957900000000 ] - [ -0.0016227600000000, -0.0000028800000000, 0.0026453400000000 ] - [ 0.0003708600000000, 0.0000000000000000, 0.0024992800000000 ] - [ 0.0003726100000000, 0.0000000000000000, 0.0027867800000000 ] - [ -0.0007310600000000, 0.0000000000000000, 0.0026420300000000 ] - [ -0.0508043300000000, 0.0000000000000000, -0.0000691400000000 ] - [ 0.0095348600000000, 0.0000000000000000, -0.0005423500000000 ] - [ 0.0094141900000000, 0.0000000000000000, -0.0002524400000000 ] - [ -0.0033164700000000, -0.0000126900000000, -0.0004001800000000 ] - [ 0.0015674600000000, 0.0011768800000000, -0.0006084500000000 ] - [ 0.0015680700000000, -0.0011736100000000, -0.0001837200000000 ] - [ -0.0033164700000000, 0.0000126900000000, -0.0004001800000000 ] - [ 0.0015674600000000, -0.0011768800000000, -0.0006084500000000 ] - [ 0.0015680700000000, 0.0011736100000000, -0.0001837200000000 ] - [ -0.0026244400000000, 0.0000000000000000, 0.0003903300000000 ] - [ 0.0013794100000000, 0.0000000000000000, 0.0015528900000000 ] - [ 0.0013783600000000, 0.0000000000000000, -0.0007585300000000 ] - [ -0.0013447600000000, -0.0000004600000000, 0.0003949200000000 ] - [ 0.0006584400000000, 0.0002905500000000, 0.0007930100000000 ] - [ 0.0006598500000000, -0.0002915600000000, -0.0000020000000000 ] - [ -0.0013447600000000, 0.0000004600000000, 0.0003949200000000 ] - [ 0.0006584400000000, -0.0002905500000000, 0.0007930100000000 ] - [ 0.0006598500000000, 0.0002915600000000, -0.0000020000000000 ] - [ 0.0002546500000000, 0.0147142800000000, 0.0046936300000000 ] - [ 0.0001978100000000, -0.0147943900000000, -0.0155274100000000 ] - [ 0.0053117600000000, -0.0000041200000000, -0.0053823300000000 ] - [ 0.0002546500000000, -0.0147142800000000, 0.0046936300000000 ] - [ 0.0001978100000000, 0.0147943900000000, -0.0155274100000000 ] - [ 0.0053117600000000, 0.0000041200000000, -0.0053823300000000 ] - [ -0.0008561200000000, 0.0000000000000000, -0.0050135400000000 ] - [ -0.0008609100000000, 0.0000000000000000, -0.0057514400000000 ] - [ 0.0016940000000000, 0.0000000000000000, -0.0053776300000000 ] - [ -0.0005161600000000, 0.0001688100000000, 0.0042385800000000 ] - [ -0.0005172400000000, -0.0001702000000000, 0.0065255500000000 ] - [ 0.0010343500000000, 0.0000000900000000, 0.0053823700000000 ] - [ -0.0005161600000000, -0.0001688100000000, 0.0042385800000000 ] - [ -0.0005172400000000, 0.0001702000000000, 0.0065255500000000 ] - [ 0.0010343500000000, -0.0000000900000000, 0.0053823700000000 ] - [ -0.0003445000000000, 0.0000000000000000, 0.0049954400000000 ] - [ -0.0003465500000000, 0.0000000000000000, 0.0057697200000000 ] - [ 0.0006899900000000, 0.0000000000000000, 0.0053806900000000 ] - [ -0.0002695900000000, 0.0118117500000000, -0.0162613800000000 ] - [ -0.0003006000000000, -0.0118746000000000, 0.0163306400000000 ] - [ 0.0064363100000000, -0.0000043300000000, 0.0000001400000000 ] - [ -0.0002695900000000, -0.0118117500000000, -0.0162613800000000 ] - [ -0.0003006000000000, 0.0118746000000000, 0.0163306400000000 ] - [ 0.0064363100000000, 0.0000043300000000, 0.0000001400000000 ] - [ -0.0010246400000000, 0.0000000000000000, -0.0004343000000000 ] - [ -0.0010259800000000, 0.0000000000000000, 0.0004343700000000 ] - [ 0.0020381500000000, 0.0000000000000000, -0.0000010100000000 ] - [ -0.0008188800000000, 0.0000000000000000, 0.0000012100000000 ] - [ 0.0004139400000000, 0.0000000000000000, -0.0003700700000000 ] - [ 0.0004141000000000, 0.0000000000000000, 0.0003707100000000 ] - [ -0.0004634400000000, -0.0000011300000000, 0.0000009200000000 ] - [ 0.0002332800000000, 0.0001111000000000, -0.0001476600000000 ] - [ 0.0002328400000000, -0.0001120900000000, 0.0001474900000000 ] - [ -0.0004634400000000, 0.0000011300000000, 0.0000009200000000 ] - [ 0.0002332800000000, -0.0001111000000000, -0.0001476600000000 ] - [ 0.0002328400000000, 0.0001120900000000, 0.0001474900000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007696300000000, -0.0007696300000000, -0.0013801300000000 ] - [ 0.0007696300000000, -0.0007696300000000, -0.0013801300000000 ] - [ 0.0000000000000000, -0.0001018300000000, -0.0001547000000000 ] - [ -0.0007696300000000, 0.0007696300000000, -0.0013801300000000 ] - [ 0.0007696300000000, 0.0007696300000000, -0.0013801300000000 ] - [ 0.0000000000000000, 0.0001018300000000, -0.0001547000000000 ] - [ -0.0001018300000000, 0.0000000000000000, -0.0001547000000000 ] - [ 0.0001018300000000, 0.0000000000000000, -0.0001547000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000417400000000 ] - [ -0.0000662400000000, -0.0000662400000000, -0.0019892000000000 ] - [ 0.0000662400000000, -0.0000662400000000, -0.0019892000000000 ] - [ 0.0000000000000000, -0.0000457700000000, -0.0013913600000000 ] - [ -0.0000662400000000, 0.0000662400000000, -0.0019892000000000 ] - [ 0.0000662400000000, 0.0000662400000000, -0.0019892000000000 ] - [ 0.0000000000000000, 0.0000457700000000, -0.0013913600000000 ] - [ -0.0000457700000000, 0.0000000000000000, -0.0013913600000000 ] - [ 0.0000457700000000, 0.0000000000000000, -0.0013913600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011593800000000 ] - [ 0.0000000000000000, -0.0007132100000000, 0.0070158200000000 ] - [ 0.0033519700000000, -0.0010163600000000, 0.0038309300000000 ] - [ -0.0033519700000000, -0.0010163600000000, 0.0038309300000000 ] - [ 0.0000000000000000, 0.0007132100000000, 0.0070158200000000 ] - [ 0.0033519700000000, 0.0010163600000000, 0.0038309300000000 ] - [ -0.0033519700000000, 0.0010163600000000, 0.0038309300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028187200000000 ] - [ 0.0008456200000000, 0.0000000000000000, 0.0027245400000000 ] - [ -0.0008456200000000, 0.0000000000000000, 0.0027245400000000 ] - [ -0.0007132100000000, 0.0000000000000000, 0.0070158200000000 ] - [ 0.0007132100000000, 0.0000000000000000, 0.0070158200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028187200000000 ] - [ -0.0010163600000000, 0.0033519700000000, 0.0038309300000000 ] - [ 0.0010163600000000, 0.0033519700000000, 0.0038309300000000 ] - [ 0.0000000000000000, 0.0008456200000000, 0.0027245400000000 ] - [ -0.0010163600000000, -0.0033519700000000, 0.0038309300000000 ] - [ 0.0010163600000000, -0.0033519700000000, 0.0038309300000000 ] - [ 0.0000000000000000, -0.0008456200000000, 0.0027245400000000 ] - [ 0.0000000000000000, 0.0002108700000000, -0.0028963300000000 ] - [ -0.0003140800000000, 0.0001116500000000, -0.0025225200000000 ] - [ 0.0003140800000000, 0.0001116500000000, -0.0025225200000000 ] - [ 0.0000000000000000, -0.0002108700000000, -0.0028963300000000 ] - [ -0.0003140800000000, -0.0001116500000000, -0.0025225200000000 ] - [ 0.0003140800000000, -0.0001116500000000, -0.0025225200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024747000000000 ] - [ -0.0001496000000000, 0.0000000000000000, -0.0022755400000000 ] - [ 0.0001496000000000, 0.0000000000000000, -0.0022755400000000 ] - [ 0.0002108700000000, 0.0000000000000000, -0.0028963300000000 ] - [ -0.0002108700000000, 0.0000000000000000, -0.0028963300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024747000000000 ] - [ 0.0001116500000000, -0.0003140800000000, -0.0025225200000000 ] - [ -0.0001116500000000, -0.0003140800000000, -0.0025225200000000 ] - [ 0.0000000000000000, -0.0001496000000000, -0.0022755400000000 ] - [ 0.0001116500000000, 0.0003140800000000, -0.0025225200000000 ] - [ -0.0001116500000000, 0.0003140800000000, -0.0025225200000000 ] - [ 0.0000000000000000, 0.0001496000000000, -0.0022755400000000 ] - [ 0.0058990700000000, 0.0000000000000000, -0.0026322400000000 ] - [ -0.0058990700000000, 0.0000000000000000, -0.0026322400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005567400000000 ] - [ 0.0008479900000000, -0.0031260000000000, 0.0005036000000000 ] - [ -0.0008479900000000, -0.0031260000000000, 0.0005036000000000 ] - [ 0.0000000000000000, -0.0007041200000000, 0.0003799700000000 ] - [ 0.0008479900000000, 0.0031260000000000, 0.0005036000000000 ] - [ -0.0008479900000000, 0.0031260000000000, 0.0005036000000000 ] - [ 0.0000000000000000, 0.0007041200000000, 0.0003799700000000 ] - [ 0.0000000000000000, 0.0058990700000000, -0.0026322400000000 ] - [ -0.0031260000000000, 0.0008479900000000, 0.0005036000000000 ] - [ 0.0031260000000000, 0.0008479900000000, 0.0005036000000000 ] - [ 0.0000000000000000, -0.0058990700000000, -0.0026322400000000 ] - [ -0.0031260000000000, -0.0008479900000000, 0.0005036000000000 ] - [ 0.0031260000000000, -0.0008479900000000, 0.0005036000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005567400000000 ] - [ -0.0007041200000000, 0.0000000000000000, 0.0003799700000000 ] - [ 0.0007041200000000, 0.0000000000000000, 0.0003799700000000 ] - [ 0.0008551800000000, 0.0008551800000000, -0.0046098400000000 ] - [ -0.0008551800000000, 0.0008551800000000, -0.0046098400000000 ] - [ 0.0000000000000000, 0.0001414800000000, -0.0028478600000000 ] - [ 0.0008551800000000, -0.0008551800000000, -0.0046098400000000 ] - [ -0.0008551800000000, -0.0008551800000000, -0.0046098400000000 ] - [ 0.0000000000000000, -0.0001414800000000, -0.0028478600000000 ] - [ 0.0001414800000000, 0.0000000000000000, -0.0028478600000000 ] - [ -0.0001414800000000, 0.0000000000000000, -0.0028478600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026697500000000 ] - [ 0.0012357000000000, 0.0012357000000000, 0.0107224700000000 ] - [ -0.0012357000000000, 0.0012357000000000, 0.0107224700000000 ] - [ 0.0000000000000000, -0.0000537100000000, 0.0054112000000000 ] - [ 0.0012357000000000, -0.0012357000000000, 0.0107224700000000 ] - [ -0.0012357000000000, -0.0012357000000000, 0.0107224700000000 ] - [ 0.0000000000000000, 0.0000537100000000, 0.0054112000000000 ] - [ -0.0000537100000000, 0.0000000000000000, 0.0054112000000000 ] - [ 0.0000537100000000, 0.0000000000000000, 0.0054112000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044768200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0556129200000000 ] - [ 0.0001345300000000, 0.0000000000000000, -0.0049422500000000 ] - [ -0.0001345300000000, 0.0000000000000000, -0.0049422500000000 ] - [ 0.0000000000000000, 0.0001345300000000, -0.0049422500000000 ] - [ 0.0002119300000000, 0.0002119300000000, -0.0025882500000000 ] - [ -0.0002119300000000, 0.0002119300000000, -0.0025882500000000 ] - [ 0.0000000000000000, -0.0001345300000000, -0.0049422500000000 ] - [ 0.0002119300000000, -0.0002119300000000, -0.0025882500000000 ] - [ -0.0002119300000000, -0.0002119300000000, -0.0025882500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053323200000000 ] - [ 0.0011573800000000, 0.0000000000000000, 0.0017519200000000 ] - [ -0.0011573800000000, 0.0000000000000000, 0.0017519200000000 ] - [ 0.0000000000000000, 0.0011573800000000, 0.0017519200000000 ] - [ 0.0003966800000000, 0.0003966800000000, 0.0009487300000000 ] - [ -0.0003966800000000, 0.0003966800000000, 0.0009487300000000 ] - [ 0.0000000000000000, -0.0011573800000000, 0.0017519200000000 ] - [ 0.0003966800000000, -0.0003966800000000, 0.0009487300000000 ] - [ -0.0003966800000000, -0.0003966800000000, 0.0009487300000000 ] - [ 0.0141796900000000, 0.0141796900000000, -0.0036382000000000 ] - [ -0.0141796900000000, 0.0141796900000000, -0.0036382000000000 ] - [ 0.0000000000000000, 0.0006013400000000, -0.0063658600000000 ] - [ 0.0141796900000000, -0.0141796900000000, -0.0036382000000000 ] - [ -0.0141796900000000, -0.0141796900000000, -0.0036382000000000 ] - [ 0.0000000000000000, -0.0006013400000000, -0.0063658600000000 ] - [ 0.0006013400000000, 0.0000000000000000, -0.0063658600000000 ] - [ -0.0006013400000000, 0.0000000000000000, -0.0063658600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061421100000000 ] - [ -0.0003398100000000, -0.0003398100000000, 0.0083306000000000 ] - [ 0.0003398100000000, -0.0003398100000000, 0.0083306000000000 ] - [ 0.0000000000000000, -0.0001992300000000, 0.0069734900000000 ] - [ -0.0003398100000000, 0.0003398100000000, 0.0083306000000000 ] - [ 0.0003398100000000, 0.0003398100000000, 0.0083306000000000 ] - [ 0.0000000000000000, 0.0001992300000000, 0.0069734900000000 ] - [ -0.0001992300000000, 0.0000000000000000, 0.0069734900000000 ] - [ 0.0001992300000000, 0.0000000000000000, 0.0069734900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066286400000000 ] - [ -0.0132464200000000, -0.0132464200000000, 0.0022125100000000 ] - [ 0.0132464200000000, -0.0132464200000000, 0.0022125100000000 ] - [ 0.0000000000000000, -0.0004348100000000, -0.0021597400000000 ] - [ -0.0132464200000000, 0.0132464200000000, 0.0022125100000000 ] - [ 0.0132464200000000, 0.0132464200000000, 0.0022125100000000 ] - [ 0.0000000000000000, 0.0004348100000000, -0.0021597400000000 ] - [ -0.0004348100000000, 0.0000000000000000, -0.0021597400000000 ] - [ 0.0004348100000000, 0.0000000000000000, -0.0021597400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015278300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018048900000000 ] - [ -0.0003453600000000, 0.0000000000000000, 0.0009137700000000 ] - [ 0.0003453600000000, 0.0000000000000000, 0.0009137700000000 ] - [ 0.0000000000000000, -0.0003453600000000, 0.0009137700000000 ] - [ -0.0001639400000000, -0.0001639400000000, 0.0006189800000000 ] - [ 0.0001639400000000, -0.0001639400000000, 0.0006189800000000 ] - [ 0.0000000000000000, 0.0003453600000000, 0.0009137700000000 ] - [ -0.0001639400000000, 0.0001639400000000, 0.0006189800000000 ] - [ 0.0001639400000000, 0.0001639400000000, 0.0006189800000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0007738600000000, 0.0007738600000000, 0.0017080000000000 ] - [ -0.0007738600000000, 0.0007738600000000, 0.0017080000000000 ] - [ 0.0000000000000000, 0.0001015500000000, 0.0004902000000000 ] - [ 0.0007738600000000, -0.0007738600000000, 0.0017080000000000 ] - [ -0.0007738600000000, -0.0007738600000000, 0.0017080000000000 ] - [ 0.0000000000000000, -0.0001015500000000, 0.0004902000000000 ] - [ 0.0001015500000000, 0.0000000000000000, 0.0004902000000000 ] - [ -0.0001015500000000, 0.0000000000000000, 0.0004902000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003009100000000 ] - [ 0.0000671600000000, 0.0000671600000000, 0.0016524900000000 ] - [ -0.0000671600000000, 0.0000671600000000, 0.0016524900000000 ] - [ 0.0000000000000000, 0.0000461100000000, 0.0010505600000000 ] - [ 0.0000671600000000, -0.0000671600000000, 0.0016524900000000 ] - [ -0.0000671600000000, -0.0000671600000000, 0.0016524900000000 ] - [ 0.0000000000000000, -0.0000461100000000, 0.0010505600000000 ] - [ 0.0000461100000000, 0.0000000000000000, 0.0010505600000000 ] - [ -0.0000461100000000, 0.0000000000000000, 0.0010505600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008289000000000 ] - [ 0.0000000000000000, 0.0004685800000000, -0.0033374800000000 ] - [ -0.0033524800000000, 0.0010162500000000, 0.0001022400000000 ] - [ 0.0033524800000000, 0.0010162500000000, 0.0001022400000000 ] - [ 0.0000000000000000, -0.0004685800000000, -0.0033374800000000 ] - [ -0.0033524800000000, -0.0010162500000000, 0.0001022400000000 ] - [ 0.0033524800000000, -0.0010162500000000, 0.0001022400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011148400000000 ] - [ -0.0008408700000000, 0.0000000000000000, 0.0012105600000000 ] - [ 0.0008408700000000, 0.0000000000000000, 0.0012105600000000 ] - [ 0.0004685800000000, 0.0000000000000000, -0.0033374800000000 ] - [ -0.0004685800000000, 0.0000000000000000, -0.0033374800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011148400000000 ] - [ 0.0010162500000000, -0.0033524800000000, 0.0001022400000000 ] - [ -0.0010162500000000, -0.0033524800000000, 0.0001022400000000 ] - [ 0.0000000000000000, -0.0008408700000000, 0.0012105600000000 ] - [ 0.0010162500000000, 0.0033524800000000, 0.0001022400000000 ] - [ -0.0010162500000000, 0.0033524800000000, 0.0001022400000000 ] - [ 0.0000000000000000, 0.0008408700000000, 0.0012105600000000 ] - [ 0.0000000000000000, -0.0002096600000000, -0.0010390700000000 ] - [ 0.0003139400000000, -0.0001116700000000, -0.0014108600000000 ] - [ -0.0003139400000000, -0.0001116700000000, -0.0014108600000000 ] - [ 0.0000000000000000, 0.0002096600000000, -0.0010390700000000 ] - [ 0.0003139400000000, 0.0001116700000000, -0.0014108600000000 ] - [ -0.0003139400000000, 0.0001116700000000, -0.0014108600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014591400000000 ] - [ 0.0001484900000000, 0.0000000000000000, -0.0016596200000000 ] - [ -0.0001484900000000, 0.0000000000000000, -0.0016596200000000 ] - [ -0.0002096600000000, 0.0000000000000000, -0.0010390700000000 ] - [ 0.0002096600000000, 0.0000000000000000, -0.0010390700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014591400000000 ] - [ -0.0001116700000000, 0.0003139400000000, -0.0014108600000000 ] - [ 0.0001116700000000, 0.0003139400000000, -0.0014108600000000 ] - [ 0.0000000000000000, 0.0001484900000000, -0.0016596200000000 ] - [ -0.0001116700000000, -0.0003139400000000, -0.0014108600000000 ] - [ 0.0001116700000000, -0.0003139400000000, -0.0014108600000000 ] - [ 0.0000000000000000, -0.0001484900000000, -0.0016596200000000 ] - [ -0.0058957800000000, 0.0000000000000000, 0.0026875600000000 ] - [ 0.0058957800000000, 0.0000000000000000, 0.0026875600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005568100000000 ] - [ -0.0008427000000000, 0.0031243600000000, -0.0004979700000000 ] - [ 0.0008427000000000, 0.0031243600000000, -0.0004979700000000 ] - [ 0.0000000000000000, 0.0007038800000000, -0.0003797900000000 ] - [ -0.0008427000000000, -0.0031243600000000, -0.0004979700000000 ] - [ 0.0008427000000000, -0.0031243600000000, -0.0004979700000000 ] - [ 0.0000000000000000, -0.0007038800000000, -0.0003797900000000 ] - [ 0.0000000000000000, -0.0058957800000000, 0.0026875600000000 ] - [ 0.0031243600000000, -0.0008427000000000, -0.0004979700000000 ] - [ -0.0031243600000000, -0.0008427000000000, -0.0004979700000000 ] - [ 0.0000000000000000, 0.0058957800000000, 0.0026875600000000 ] - [ 0.0031243600000000, 0.0008427000000000, -0.0004979700000000 ] - [ -0.0031243600000000, 0.0008427000000000, -0.0004979700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005568100000000 ] - [ 0.0007038800000000, 0.0000000000000000, -0.0003797900000000 ] - [ -0.0007038800000000, 0.0000000000000000, -0.0003797900000000 ] - [ -0.0008511100000000, -0.0008511100000000, -0.0006687300000000 ] - [ 0.0008511100000000, -0.0008511100000000, -0.0006687300000000 ] - [ 0.0000000000000000, -0.0001409500000000, -0.0024351200000000 ] - [ -0.0008511100000000, 0.0008511100000000, -0.0006687300000000 ] - [ 0.0008511100000000, 0.0008511100000000, -0.0006687300000000 ] - [ 0.0000000000000000, 0.0001409500000000, -0.0024351200000000 ] - [ -0.0001409500000000, 0.0000000000000000, -0.0024351200000000 ] - [ 0.0001409500000000, 0.0000000000000000, -0.0024351200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026138500000000 ] - [ -0.0012551400000000, -0.0012551400000000, -0.0053906800000000 ] - [ 0.0012551400000000, -0.0012551400000000, -0.0053906800000000 ] - [ 0.0000000000000000, 0.0000533900000000, -0.0001241700000000 ] - [ -0.0012551400000000, 0.0012551400000000, -0.0053906800000000 ] - [ 0.0012551400000000, 0.0012551400000000, -0.0053906800000000 ] - [ 0.0000000000000000, -0.0000533900000000, -0.0001241700000000 ] - [ 0.0000533900000000, 0.0000000000000000, -0.0001241700000000 ] - [ -0.0000533900000000, 0.0000000000000000, -0.0001241700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008149500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0555126300000000 ] - [ -0.0001577800000000, 0.0000000000000000, 0.0041474500000000 ] - [ 0.0001577800000000, 0.0000000000000000, 0.0041474500000000 ] - [ 0.0000000000000000, -0.0001577800000000, 0.0041474500000000 ] - [ -0.0002138000000000, -0.0002138000000000, 0.0017950100000000 ] - [ 0.0002138000000000, -0.0002138000000000, 0.0017950100000000 ] - [ 0.0000000000000000, 0.0001577800000000, 0.0041474500000000 ] - [ -0.0002138000000000, 0.0002138000000000, 0.0017950100000000 ] - [ 0.0002138000000000, 0.0002138000000000, 0.0017950100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044898100000000 ] - [ -0.0011541800000000, 0.0000000000000000, -0.0009542400000000 ] - [ 0.0011541800000000, 0.0000000000000000, -0.0009542400000000 ] - [ 0.0000000000000000, -0.0011541800000000, -0.0009542400000000 ] - [ -0.0003981800000000, -0.0003981800000000, -0.0001528300000000 ] - [ 0.0003981800000000, -0.0003981800000000, -0.0001528300000000 ] - [ 0.0000000000000000, 0.0011541800000000, -0.0009542400000000 ] - [ -0.0003981800000000, 0.0003981800000000, -0.0001528300000000 ] - [ 0.0003981800000000, 0.0003981800000000, -0.0001528300000000 ] - [ -0.0142578600000000, -0.0142578600000000, -0.0071289900000000 ] - [ 0.0142578600000000, -0.0142578600000000, -0.0071289900000000 ] - [ 0.0000000000000000, -0.0005987300000000, -0.0044041800000000 ] - [ -0.0142578600000000, 0.0142578600000000, -0.0071289900000000 ] - [ 0.0142578600000000, 0.0142578600000000, -0.0071289900000000 ] - [ 0.0000000000000000, 0.0005987300000000, -0.0044041800000000 ] - [ -0.0005987300000000, 0.0000000000000000, -0.0044041800000000 ] - [ 0.0005987300000000, 0.0000000000000000, -0.0044041800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046258400000000 ] - [ 0.0003347200000000, 0.0003347200000000, 0.0024390600000000 ] - [ -0.0003347200000000, 0.0003347200000000, 0.0024390600000000 ] - [ 0.0000000000000000, 0.0001982400000000, 0.0037948500000000 ] - [ 0.0003347200000000, -0.0003347200000000, 0.0024390600000000 ] - [ -0.0003347200000000, -0.0003347200000000, 0.0024390600000000 ] - [ 0.0000000000000000, -0.0001982400000000, 0.0037948500000000 ] - [ 0.0001982400000000, 0.0000000000000000, 0.0037948500000000 ] - [ -0.0001982400000000, 0.0000000000000000, 0.0037948500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041377400000000 ] - [ 0.0131474400000000, 0.0131474400000000, -0.0022573800000000 ] - [ -0.0131474400000000, 0.0131474400000000, -0.0022573800000000 ] - [ 0.0000000000000000, 0.0004323900000000, 0.0021566900000000 ] - [ 0.0131474400000000, -0.0131474400000000, -0.0022573800000000 ] - [ -0.0131474400000000, -0.0131474400000000, -0.0022573800000000 ] - [ 0.0000000000000000, -0.0004323900000000, 0.0021566900000000 ] - [ 0.0004323900000000, 0.0000000000000000, 0.0021566900000000 ] - [ -0.0004323900000000, 0.0000000000000000, 0.0021566900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015220500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018109300000000 ] - [ 0.0003454400000000, 0.0000000000000000, -0.0009124800000000 ] - [ -0.0003454400000000, 0.0000000000000000, -0.0009124800000000 ] - [ 0.0000000000000000, 0.0003454400000000, -0.0009124800000000 ] - [ 0.0001644900000000, 0.0001644900000000, -0.0006180900000000 ] - [ -0.0001644900000000, 0.0001644900000000, -0.0006180900000000 ] - [ 0.0000000000000000, -0.0003454400000000, -0.0009124800000000 ] - [ 0.0001644900000000, -0.0001644900000000, -0.0006180900000000 ] - [ -0.0001644900000000, -0.0001644900000000, -0.0006180900000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0227794100000000, 0.0000000000000000, 0.0009115700000000 ] - [ -0.0063804000000000, 0.0000000000000000, 0.0081012600000000 ] - [ -0.0063455300000000, 0.0000000000000000, -0.0078137900000000 ] - [ 0.0012268000000000, 0.0000100300000000, 0.0001892600000000 ] - [ -0.0006170400000000, -0.0008466500000000, 0.0011828500000000 ] - [ -0.0006213400000000, 0.0008455100000000, -0.0008170000000000 ] - [ 0.0012268000000000, -0.0000100300000000, 0.0001892600000000 ] - [ -0.0006170400000000, 0.0008466500000000, 0.0011828500000000 ] - [ -0.0006213400000000, -0.0008455100000000, -0.0008170000000000 ] - [ 0.0011611500000000, 0.0000000000000000, -0.0002055800000000 ] - [ -0.0004747700000000, 0.0000000000000000, 0.0011640300000000 ] - [ -0.0004795800000000, 0.0000000000000000, -0.0015396300000000 ] - [ 0.0006689600000000, 0.0000021600000000, -0.0001903600000000 ] - [ -0.0003378000000000, -0.0001536700000000, 0.0002520000000000 ] - [ -0.0003420900000000, 0.0001575200000000, -0.0006269100000000 ] - [ 0.0006689600000000, -0.0000021600000000, -0.0001903600000000 ] - [ -0.0003378000000000, 0.0001536700000000, 0.0002520000000000 ] - [ -0.0003420900000000, -0.0001575200000000, -0.0006269100000000 ] - [ 0.0439457900000000, 0.0000000000000000, 0.0127872000000000 ] - [ -0.0372811500000000, 0.0000000000000000, 0.0019712800000000 ] - [ 0.0375366900000000, 0.0000000000000000, -0.0076343900000000 ] - [ 0.0042805600000000, -0.0018633800000000, 0.0025603300000000 ] - [ -0.0091410700000000, -0.0000056900000000, 0.0019701200000000 ] - [ 0.0042195800000000, 0.0018947800000000, 0.0013882000000000 ] - [ 0.0042805600000000, 0.0018633800000000, 0.0025603300000000 ] - [ -0.0091410700000000, 0.0000056900000000, 0.0019701200000000 ] - [ 0.0042195800000000, -0.0018947800000000, 0.0013882000000000 ] - [ 0.0149342400000000, -0.0003992900000000, 0.0019424900000000 ] - [ -0.0097406700000000, -0.0174506400000000, 0.0000890600000000 ] - [ -0.0096886700000000, 0.0174346900000000, 0.0038523600000000 ] - [ 0.0018392800000000, 0.0000000000000000, 0.0019647700000000 ] - [ -0.0012445500000000, 0.0000000000000000, 0.0007165900000000 ] - [ -0.0012623000000000, 0.0000000000000000, 0.0032198500000000 ] - [ 0.0149342400000000, 0.0003992900000000, 0.0019424900000000 ] - [ -0.0097406700000000, 0.0174506400000000, 0.0000890600000000 ] - [ -0.0096886700000000, -0.0174346900000000, 0.0038523600000000 ] - [ 0.0007801900000000, 0.0000000000000000, -0.0019812500000000 ] - [ -0.0015207100000000, 0.0000000000000000, -0.0019685000000000 ] - [ 0.0007823200000000, 0.0000000000000000, -0.0019619000000000 ] - [ 0.0004507700000000, -0.0000543900000000, -0.0020282000000000 ] - [ -0.0009059900000000, -0.0000002200000000, -0.0019675700000000 ] - [ 0.0004509000000000, 0.0000541000000000, -0.0019085600000000 ] - [ 0.0004507700000000, 0.0000543900000000, -0.0020282000000000 ] - [ -0.0009059900000000, 0.0000002200000000, -0.0019675700000000 ] - [ 0.0004509000000000, -0.0000541000000000, -0.0019085600000000 ] - [ 0.0003232200000000, -0.0000021100000000, -0.0019712600000000 ] - [ -0.0001621400000000, -0.0003000200000000, -0.0020059900000000 ] - [ -0.0001619400000000, 0.0002980800000000, -0.0019301400000000 ] - [ 0.0002184100000000, 0.0000000000000000, -0.0019678400000000 ] - [ -0.0001099900000000, 0.0000000000000000, -0.0020010000000000 ] - [ -0.0001096200000000, 0.0000000000000000, -0.0019335600000000 ] - [ 0.0003232200000000, 0.0000021100000000, -0.0019712600000000 ] - [ -0.0001621400000000, 0.0003000200000000, -0.0020059900000000 ] - [ -0.0001619400000000, -0.0002980800000000, -0.0019301400000000 ] - [ 0.0013016500000000, -0.0000248500000000, -0.0000061300000000 ] - [ -0.0006497500000000, -0.0013550800000000, -0.0010505000000000 ] - [ -0.0006460800000000, 0.0013386400000000, 0.0010443600000000 ] - [ 0.0005317800000000, 0.0000000000000000, -0.0000006900000000 ] - [ -0.0002735700000000, 0.0000000000000000, -0.0004298000000000 ] - [ -0.0002731100000000, 0.0000000000000000, 0.0004291400000000 ] - [ 0.0013016500000000, 0.0000248500000000, -0.0000061300000000 ] - [ -0.0006497500000000, 0.0013550800000000, -0.0010505000000000 ] - [ -0.0006460800000000, -0.0013386400000000, 0.0010443600000000 ] - [ 0.0030150000000000, 0.0000000000000000, -0.0011341700000000 ] - [ -0.0062923400000000, 0.0000000000000000, -0.0000063200000000 ] - [ 0.0030599500000000, 0.0000000000000000, 0.0011157500000000 ] - [ 0.0011745300000000, -0.0005551900000000, -0.0006446400000000 ] - [ -0.0023285000000000, -0.0000007600000000, -0.0000004600000000 ] - [ 0.0011790400000000, 0.0005472700000000, 0.0006423200000000 ] - [ 0.0011745300000000, 0.0005551900000000, -0.0006446400000000 ] - [ -0.0023285000000000, 0.0000007600000000, -0.0000004600000000 ] - [ 0.0011790400000000, -0.0005472700000000, 0.0006423200000000 ] - [ 0.0013040600000000, 0.0000000000000000, -0.0026990600000000 ] - [ -0.0006785500000000, 0.0000000000000000, -0.0048008800000000 ] - [ -0.0006745400000000, 0.0000000000000000, -0.0005110300000000 ] - [ 0.0004728000000000, -0.0000027800000000, -0.0026519800000000 ] - [ -0.0002339700000000, -0.0001853900000000, -0.0034002500000000 ] - [ -0.0002330300000000, 0.0001834200000000, -0.0019003300000000 ] - [ 0.0004728000000000, 0.0000027800000000, -0.0026519800000000 ] - [ -0.0002339700000000, 0.0001853900000000, -0.0034002500000000 ] - [ -0.0002330300000000, -0.0001834200000000, -0.0019003300000000 ] - [ 0.0147894000000000, 0.0000000000000000, 0.0022974700000000 ] - [ -0.0081018700000000, 0.0000000000000000, -0.0088011900000000 ] - [ -0.0080512300000000, 0.0000000000000000, 0.0140505900000000 ] - [ 0.0021420000000000, -0.0000070800000000, 0.0026509400000000 ] - [ -0.0010158600000000, -0.0012727300000000, 0.0007389900000000 ] - [ -0.0010149700000000, 0.0012621100000000, 0.0045607800000000 ] - [ 0.0021420000000000, 0.0000070800000000, 0.0026509400000000 ] - [ -0.0010158600000000, 0.0012727300000000, 0.0007389900000000 ] - [ -0.0010149700000000, -0.0012621100000000, 0.0045607800000000 ] - [ 0.0002280200000000, 0.0148450700000000, 0.0138754700000000 ] - [ 0.0053129800000000, 0.0000097600000000, -0.0003959800000000 ] - [ 0.0002240800000000, -0.0146652300000000, -0.0145573200000000 ] - [ -0.0008566400000000, 0.0000000000000000, 0.0001892400000000 ] - [ 0.0016951200000000, 0.0000000000000000, -0.0004022300000000 ] - [ -0.0008628400000000, 0.0000000000000000, -0.0010019500000000 ] - [ 0.0002280200000000, -0.0148450700000000, 0.0138754700000000 ] - [ 0.0053129800000000, -0.0000097600000000, -0.0003959800000000 ] - [ 0.0002240800000000, 0.0146652300000000, -0.0145573200000000 ] - [ -0.0005129300000000, 0.0001738500000000, 0.0007391300000000 ] - [ 0.0010330900000000, 0.0000007700000000, 0.0004008100000000 ] - [ -0.0005193600000000, -0.0001656200000000, 0.0000646600000000 ] - [ -0.0003448000000000, 0.0000000000000000, 0.0005982800000000 ] - [ 0.0006880500000000, 0.0000000000000000, 0.0003976900000000 ] - [ -0.0003454400000000, 0.0000000000000000, 0.0002013400000000 ] - [ -0.0005129300000000, -0.0001738500000000, 0.0007391300000000 ] - [ 0.0010330900000000, -0.0000007700000000, 0.0004008100000000 ] - [ -0.0005193600000000, 0.0001656200000000, 0.0000646600000000 ] - [ -0.2374083100000000, 0.0000000000000000, -0.0071768400000000 ] - [ 0.0910334200000000, 0.0000000000000000, -0.0077619000000000 ] - [ 0.0905486600000000, 0.0000000000000000, -0.0030092400000000 ] - [ -0.0086119700000000, -0.0001093100000000, -0.0054097900000000 ] - [ 0.0044492300000000, 0.0119751500000000, -0.0056401000000000 ] - [ 0.0044908000000000, -0.0119375000000000, -0.0051579900000000 ] - [ -0.0086119700000000, 0.0001093100000000, -0.0054097900000000 ] - [ 0.0044492300000000, -0.0119751500000000, -0.0056401000000000 ] - [ 0.0044908000000000, 0.0119375000000000, -0.0051579900000000 ] - [ -0.0013680000000000, 0.0000000000000000, 0.0054332200000000 ] - [ 0.0006489400000000, 0.0000000000000000, 0.0047542600000000 ] - [ 0.0006466300000000, 0.0000000000000000, 0.0060597000000000 ] - [ -0.0009105500000000, 0.0000032700000000, 0.0054060700000000 ] - [ 0.0004596700000000, 0.0002365800000000, 0.0051584000000000 ] - [ 0.0004607100000000, -0.0002354800000000, 0.0056481500000000 ] - [ -0.0009105500000000, -0.0000032700000000, 0.0054060700000000 ] - [ 0.0004596700000000, -0.0002365800000000, 0.0051584000000000 ] - [ 0.0004607100000000, 0.0002354800000000, 0.0056481500000000 ] - [ -0.0071533300000000, 0.0000000000000000, 0.0001010000000000 ] - [ 0.0035410800000000, 0.0000000000000000, 0.0102723300000000 ] - [ 0.0035103800000000, 0.0000000000000000, -0.0102166300000000 ] - [ -0.0029602700000000, 0.0000168100000000, 0.0000025000000000 ] - [ 0.0014841800000000, 0.0013066800000000, 0.0023120300000000 ] - [ 0.0014789200000000, -0.0012897900000000, -0.0023104100000000 ] - [ -0.0029602700000000, -0.0000168100000000, 0.0000025000000000 ] - [ 0.0014841800000000, -0.0013066800000000, 0.0023120300000000 ] - [ 0.0014789200000000, 0.0012897900000000, -0.0023104100000000 ] - [ -0.0006606400000000, 0.0018583400000000, -0.0029696100000000 ] - [ 0.0021244800000000, -0.0000010000000000, 0.0000008400000000 ] - [ -0.0006370700000000, -0.0018778200000000, 0.0029787000000000 ] - [ -0.0003781800000000, 0.0000000000000000, -0.0002909400000000 ] - [ 0.0007586200000000, 0.0000000000000000, 0.0000011700000000 ] - [ -0.0003779400000000, 0.0000000000000000, 0.0002939000000000 ] - [ -0.0006606400000000, -0.0018583400000000, -0.0029696100000000 ] - [ 0.0021244800000000, 0.0000010000000000, 0.0000008400000000 ] - [ -0.0006370700000000, 0.0018778200000000, 0.0029787000000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.3344181800000000 ] - [ 0.0013888100000000, 0.0000000000000000, 0.0052632600000000 ] - [ -0.0013888100000000, 0.0000000000000000, 0.0052632600000000 ] - [ 0.0000000000000000, 0.0013888100000000, 0.0052632600000000 ] - [ 0.0006305500000000, 0.0006305500000000, 0.0026628800000000 ] - [ -0.0006305500000000, 0.0006305500000000, 0.0026628800000000 ] - [ 0.0000000000000000, -0.0013888100000000, 0.0052632600000000 ] - [ 0.0006305500000000, -0.0006305500000000, 0.0026628800000000 ] - [ -0.0006305500000000, -0.0006305500000000, 0.0026628800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0125390600000000 ] - [ 0.0011247000000000, 0.0000000000000000, -0.0034495200000000 ] - [ -0.0011247000000000, 0.0000000000000000, -0.0034495200000000 ] - [ 0.0000000000000000, 0.0011247000000000, -0.0034495200000000 ] - [ 0.0007963500000000, 0.0007963500000000, -0.0023488900000000 ] - [ -0.0007963500000000, 0.0007963500000000, -0.0023488900000000 ] - [ 0.0000000000000000, -0.0011247000000000, -0.0034495200000000 ] - [ 0.0007963500000000, -0.0007963500000000, -0.0023488900000000 ] - [ -0.0007963500000000, -0.0007963500000000, -0.0023488900000000 ] - [ 0.0239987900000000, 0.0000000000000000, 0.0296745400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026598300000000 ] - [ -0.0239987900000000, 0.0000000000000000, 0.0296745400000000 ] - [ -0.0006753400000000, -0.0007880000000000, 0.0033116500000000 ] - [ 0.0000000000000000, -0.0002005200000000, 0.0026115900000000 ] - [ 0.0006753400000000, -0.0007880000000000, 0.0033116500000000 ] - [ -0.0006753400000000, 0.0007880000000000, 0.0033116500000000 ] - [ 0.0000000000000000, 0.0002005200000000, 0.0026115900000000 ] - [ 0.0006753400000000, 0.0007880000000000, 0.0033116500000000 ] - [ 0.0000000000000000, 0.0239987900000000, 0.0296745400000000 ] - [ -0.0007880000000000, -0.0006753400000000, 0.0033116500000000 ] - [ 0.0007880000000000, -0.0006753400000000, 0.0033116500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026598300000000 ] - [ -0.0002005200000000, 0.0000000000000000, 0.0026115900000000 ] - [ 0.0002005200000000, 0.0000000000000000, 0.0026115900000000 ] - [ 0.0000000000000000, -0.0239987900000000, 0.0296745400000000 ] - [ -0.0007880000000000, 0.0006753400000000, 0.0033116500000000 ] - [ 0.0007880000000000, 0.0006753400000000, 0.0033116500000000 ] - [ 0.0006609600000000, 0.0000000000000000, -0.0043680400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033214500000000 ] - [ -0.0006609600000000, 0.0000000000000000, -0.0043680400000000 ] - [ 0.0001539800000000, 0.0000132900000000, -0.0031579900000000 ] - [ 0.0000000000000000, -0.0000224300000000, -0.0028109300000000 ] - [ -0.0001539800000000, 0.0000132900000000, -0.0031579900000000 ] - [ 0.0001539800000000, -0.0000132900000000, -0.0031579900000000 ] - [ 0.0000000000000000, 0.0000224300000000, -0.0028109300000000 ] - [ -0.0001539800000000, -0.0000132900000000, -0.0031579900000000 ] - [ 0.0000000000000000, 0.0006609600000000, -0.0043680400000000 ] - [ 0.0000132900000000, 0.0001539800000000, -0.0031579900000000 ] - [ -0.0000132900000000, 0.0001539800000000, -0.0031579900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033214500000000 ] - [ -0.0000224300000000, 0.0000000000000000, -0.0028109300000000 ] - [ 0.0000224300000000, 0.0000000000000000, -0.0028109300000000 ] - [ 0.0000000000000000, -0.0006609600000000, -0.0043680400000000 ] - [ 0.0000132900000000, -0.0001539800000000, -0.0031579900000000 ] - [ -0.0000132900000000, -0.0001539800000000, -0.0031579900000000 ] - [ 0.0000000000000000, -0.0109269700000000, -0.0043317500000000 ] - [ -0.0008210600000000, -0.0015621200000000, -0.0002890300000000 ] - [ 0.0008210600000000, -0.0015621200000000, -0.0002890300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002644900000000 ] - [ -0.0002791900000000, 0.0000000000000000, -0.0002008100000000 ] - [ 0.0002791900000000, 0.0000000000000000, -0.0002008100000000 ] - [ 0.0000000000000000, 0.0109269700000000, -0.0043317500000000 ] - [ -0.0008210600000000, 0.0015621200000000, -0.0002890300000000 ] - [ 0.0008210600000000, 0.0015621200000000, -0.0002890300000000 ] - [ -0.0109269700000000, 0.0000000000000000, -0.0043317500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002644900000000 ] - [ 0.0109269700000000, 0.0000000000000000, -0.0043317500000000 ] - [ -0.0015621200000000, -0.0008210600000000, -0.0002890300000000 ] - [ 0.0000000000000000, -0.0002791900000000, -0.0002008100000000 ] - [ 0.0015621200000000, -0.0008210600000000, -0.0002890300000000 ] - [ -0.0015621200000000, 0.0008210600000000, -0.0002890300000000 ] - [ 0.0000000000000000, 0.0002791900000000, -0.0002008100000000 ] - [ 0.0015621200000000, 0.0008210600000000, -0.0002890300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0190960000000000 ] - [ -0.0011218600000000, 0.0000000000000000, -0.0060117200000000 ] - [ 0.0011218600000000, 0.0000000000000000, -0.0060117200000000 ] - [ 0.0000000000000000, -0.0011218600000000, -0.0060117200000000 ] - [ -0.0001833000000000, -0.0001833000000000, -0.0045231500000000 ] - [ 0.0001833000000000, -0.0001833000000000, -0.0045231500000000 ] - [ 0.0000000000000000, 0.0011218600000000, -0.0060117200000000 ] - [ -0.0001833000000000, 0.0001833000000000, -0.0045231500000000 ] - [ 0.0001833000000000, 0.0001833000000000, -0.0045231500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0260502000000000 ] - [ -0.0009437600000000, 0.0000000000000000, 0.0052263700000000 ] - [ 0.0009437600000000, 0.0000000000000000, 0.0052263700000000 ] - [ 0.0000000000000000, -0.0009437600000000, 0.0052263700000000 ] - [ -0.0004803000000000, -0.0004803000000000, 0.0034633500000000 ] - [ 0.0004803000000000, -0.0004803000000000, 0.0034633500000000 ] - [ 0.0000000000000000, 0.0009437600000000, 0.0052263700000000 ] - [ -0.0004803000000000, 0.0004803000000000, 0.0034633500000000 ] - [ 0.0004803000000000, 0.0004803000000000, 0.0034633500000000 ] - [ 0.0101673700000000, 0.0101673700000000, 0.0013085900000000 ] - [ 0.0000000000000000, 0.0003682500000000, -0.0014066000000000 ] - [ -0.0101673700000000, 0.0101673700000000, 0.0013085900000000 ] - [ 0.0003682500000000, 0.0000000000000000, -0.0014066000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011728400000000 ] - [ -0.0003682500000000, 0.0000000000000000, -0.0014066000000000 ] - [ 0.0101673700000000, -0.0101673700000000, 0.0013085900000000 ] - [ 0.0000000000000000, -0.0003682500000000, -0.0014066000000000 ] - [ -0.0101673700000000, -0.0101673700000000, 0.0013085900000000 ] - [ 0.0011506800000000, 0.0011506800000000, 0.0033535300000000 ] - [ 0.0000000000000000, 0.0003916700000000, 0.0019924600000000 ] - [ -0.0011506800000000, 0.0011506800000000, 0.0033535300000000 ] - [ 0.0003916700000000, 0.0000000000000000, 0.0019924600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016468100000000 ] - [ -0.0003916700000000, 0.0000000000000000, 0.0019924600000000 ] - [ 0.0011506800000000, -0.0011506800000000, 0.0033535300000000 ] - [ 0.0000000000000000, -0.0003916700000000, 0.0019924600000000 ] - [ -0.0011506800000000, -0.0011506800000000, 0.0033535300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4753638600000000 ] - [ 0.0023127100000000, 0.0000000000000000, -0.0110633600000000 ] - [ -0.0023127100000000, 0.0000000000000000, -0.0110633600000000 ] - [ 0.0000000000000000, 0.0023127100000000, -0.0110633600000000 ] - [ 0.0002247900000000, 0.0002247900000000, -0.0090700200000000 ] - [ -0.0002247900000000, 0.0002247900000000, -0.0090700200000000 ] - [ 0.0000000000000000, -0.0023127100000000, -0.0110633600000000 ] - [ 0.0002247900000000, -0.0002247900000000, -0.0090700200000000 ] - [ -0.0002247900000000, -0.0002247900000000, -0.0090700200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0210549200000000 ] - [ -0.0006436900000000, 0.0000000000000000, 0.0107102000000000 ] - [ 0.0006436900000000, 0.0000000000000000, 0.0107102000000000 ] - [ 0.0000000000000000, -0.0006436900000000, 0.0107102000000000 ] - [ -0.0002414300000000, -0.0002414300000000, 0.0087640700000000 ] - [ 0.0002414300000000, -0.0002414300000000, 0.0087640700000000 ] - [ 0.0000000000000000, 0.0006436900000000, 0.0107102000000000 ] - [ -0.0002414300000000, 0.0002414300000000, 0.0087640700000000 ] - [ 0.0002414300000000, 0.0002414300000000, 0.0087640700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0523722000000000 ] - [ 0.0079782400000000, 0.0000000000000000, 0.0011145700000000 ] - [ -0.0079782400000000, 0.0000000000000000, 0.0011145700000000 ] - [ 0.0000000000000000, 0.0079782400000000, 0.0011145700000000 ] - [ 0.0013386100000000, 0.0013386100000000, 0.0010369400000000 ] - [ -0.0013386100000000, 0.0013386100000000, 0.0010369400000000 ] - [ 0.0000000000000000, -0.0079782400000000, 0.0011145700000000 ] - [ 0.0013386100000000, -0.0013386100000000, 0.0010369400000000 ] - [ -0.0013386100000000, -0.0013386100000000, 0.0010369400000000 ] - [ -0.0054384200000000, -0.0054384200000000, 0.0045127700000000 ] - [ 0.0000000000000000, -0.0002041500000000, -0.0001471100000000 ] - [ 0.0054384200000000, -0.0054384200000000, 0.0045127700000000 ] - [ -0.0002041500000000, 0.0000000000000000, -0.0001471100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001877800000000 ] - [ 0.0002041500000000, 0.0000000000000000, -0.0001471100000000 ] - [ -0.0054384200000000, 0.0054384200000000, 0.0045127700000000 ] - [ 0.0000000000000000, 0.0002041500000000, -0.0001471100000000 ] - [ 0.0054384200000000, 0.0054384200000000, 0.0045127700000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.3560855900000000 ] - [ -0.0014185900000000, 0.0000000000000000, -0.0049811800000000 ] - [ 0.0014185900000000, 0.0000000000000000, -0.0049811800000000 ] - [ 0.0000000000000000, -0.0014185900000000, -0.0049811800000000 ] - [ -0.0006328200000000, -0.0006328200000000, -0.0023067600000000 ] - [ 0.0006328200000000, -0.0006328200000000, -0.0023067600000000 ] - [ 0.0000000000000000, 0.0014185900000000, -0.0049811800000000 ] - [ -0.0006328200000000, 0.0006328200000000, -0.0023067600000000 ] - [ 0.0006328200000000, 0.0006328200000000, -0.0023067600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0122546500000000 ] - [ -0.0011332900000000, 0.0000000000000000, 0.0030707100000000 ] - [ 0.0011332900000000, 0.0000000000000000, 0.0030707100000000 ] - [ 0.0000000000000000, -0.0011332900000000, 0.0030707100000000 ] - [ -0.0008010500000000, -0.0008010500000000, 0.0019690500000000 ] - [ 0.0008010500000000, -0.0008010500000000, 0.0019690500000000 ] - [ 0.0000000000000000, 0.0011332900000000, 0.0030707100000000 ] - [ -0.0008010500000000, 0.0008010500000000, 0.0019690500000000 ] - [ 0.0008010500000000, 0.0008010500000000, 0.0019690500000000 ] - [ -0.0237153200000000, 0.0000000000000000, -0.0261378300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013427200000000 ] - [ 0.0237153200000000, 0.0000000000000000, -0.0261378300000000 ] - [ 0.0007391800000000, 0.0008073000000000, 0.0006479400000000 ] - [ 0.0000000000000000, 0.0002077400000000, 0.0013409900000000 ] - [ -0.0007391800000000, 0.0008073000000000, 0.0006479400000000 ] - [ 0.0007391800000000, -0.0008073000000000, 0.0006479400000000 ] - [ 0.0000000000000000, -0.0002077400000000, 0.0013409900000000 ] - [ -0.0007391800000000, -0.0008073000000000, 0.0006479400000000 ] - [ 0.0000000000000000, -0.0237153200000000, -0.0261378300000000 ] - [ 0.0008073000000000, 0.0007391800000000, 0.0006479400000000 ] - [ -0.0008073000000000, 0.0007391800000000, 0.0006479400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013427200000000 ] - [ 0.0002077400000000, 0.0000000000000000, 0.0013409900000000 ] - [ -0.0002077400000000, 0.0000000000000000, 0.0013409900000000 ] - [ 0.0000000000000000, 0.0237153200000000, -0.0261378300000000 ] - [ 0.0008073000000000, -0.0007391800000000, 0.0006479400000000 ] - [ -0.0008073000000000, -0.0007391800000000, 0.0006479400000000 ] - [ -0.0006758400000000, 0.0000000000000000, 0.0004257200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006235800000000 ] - [ 0.0006758400000000, 0.0000000000000000, 0.0004257200000000 ] - [ -0.0001635100000000, -0.0000173200000000, -0.0007856700000000 ] - [ 0.0000000000000000, 0.0000205400000000, -0.0011319200000000 ] - [ 0.0001635100000000, -0.0000173200000000, -0.0007856700000000 ] - [ -0.0001635100000000, 0.0000173200000000, -0.0007856700000000 ] - [ 0.0000000000000000, -0.0000205400000000, -0.0011319200000000 ] - [ 0.0001635100000000, 0.0000173200000000, -0.0007856700000000 ] - [ 0.0000000000000000, -0.0006758400000000, 0.0004257200000000 ] - [ -0.0000173200000000, -0.0001635100000000, -0.0007856700000000 ] - [ 0.0000173200000000, -0.0001635100000000, -0.0007856700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006235800000000 ] - [ 0.0000205400000000, 0.0000000000000000, -0.0011319200000000 ] - [ -0.0000205400000000, 0.0000000000000000, -0.0011319200000000 ] - [ 0.0000000000000000, 0.0006758400000000, 0.0004257200000000 ] - [ -0.0000173200000000, 0.0001635100000000, -0.0007856700000000 ] - [ 0.0000173200000000, 0.0001635100000000, -0.0007856700000000 ] - [ 0.0000000000000000, 0.0107986300000000, 0.0042668300000000 ] - [ 0.0008124200000000, 0.0015431800000000, 0.0002973100000000 ] - [ -0.0008124200000000, 0.0015431800000000, 0.0002973100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002691900000000 ] - [ 0.0002764500000000, 0.0000000000000000, 0.0002075800000000 ] - [ -0.0002764500000000, 0.0000000000000000, 0.0002075800000000 ] - [ 0.0000000000000000, -0.0107986300000000, 0.0042668300000000 ] - [ 0.0008124200000000, -0.0015431800000000, 0.0002973100000000 ] - [ -0.0008124200000000, -0.0015431800000000, 0.0002973100000000 ] - [ 0.0107986300000000, 0.0000000000000000, 0.0042668300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002691900000000 ] - [ -0.0107986300000000, 0.0000000000000000, 0.0042668300000000 ] - [ 0.0015431800000000, 0.0008124200000000, 0.0002973100000000 ] - [ 0.0000000000000000, 0.0002764500000000, 0.0002075800000000 ] - [ -0.0015431800000000, 0.0008124200000000, 0.0002973100000000 ] - [ 0.0015431800000000, -0.0008124200000000, 0.0002973100000000 ] - [ 0.0000000000000000, -0.0002764500000000, 0.0002075800000000 ] - [ -0.0015431800000000, -0.0008124200000000, 0.0002973100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0137699900000000 ] - [ 0.0011035100000000, 0.0000000000000000, 0.0007016100000000 ] - [ -0.0011035100000000, 0.0000000000000000, 0.0007016100000000 ] - [ 0.0000000000000000, 0.0011035100000000, 0.0007016100000000 ] - [ 0.0001802000000000, 0.0001802000000000, -0.0007766400000000 ] - [ -0.0001802000000000, 0.0001802000000000, -0.0007766400000000 ] - [ 0.0000000000000000, -0.0011035100000000, 0.0007016100000000 ] - [ 0.0001802000000000, -0.0001802000000000, -0.0007766400000000 ] - [ -0.0001802000000000, -0.0001802000000000, -0.0007766400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0321193900000000 ] - [ 0.0009120500000000, 0.0000000000000000, 0.0001441500000000 ] - [ -0.0009120500000000, 0.0000000000000000, 0.0001441500000000 ] - [ 0.0000000000000000, 0.0009120500000000, 0.0001441500000000 ] - [ 0.0004779200000000, 0.0004779200000000, 0.0018838100000000 ] - [ -0.0004779200000000, 0.0004779200000000, 0.0018838100000000 ] - [ 0.0000000000000000, -0.0009120500000000, 0.0001441500000000 ] - [ 0.0004779200000000, -0.0004779200000000, 0.0018838100000000 ] - [ -0.0004779200000000, -0.0004779200000000, 0.0018838100000000 ] - [ -0.0100516900000000, -0.0100516900000000, -0.0021734600000000 ] - [ 0.0000000000000000, -0.0003710500000000, 0.0005595100000000 ] - [ 0.0100516900000000, -0.0100516900000000, -0.0021734600000000 ] - [ -0.0003710500000000, 0.0000000000000000, 0.0005595100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003448900000000 ] - [ 0.0003710500000000, 0.0000000000000000, 0.0005595100000000 ] - [ -0.0100516900000000, 0.0100516900000000, -0.0021734600000000 ] - [ 0.0000000000000000, 0.0003710500000000, 0.0005595100000000 ] - [ 0.0100516900000000, 0.0100516900000000, -0.0021734600000000 ] - [ -0.0011358100000000, -0.0011358100000000, -0.0025396900000000 ] - [ 0.0000000000000000, -0.0003826300000000, -0.0011887000000000 ] - [ 0.0011358100000000, -0.0011358100000000, -0.0025396900000000 ] - [ -0.0003826300000000, 0.0000000000000000, -0.0011887000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008448500000000 ] - [ 0.0003826300000000, 0.0000000000000000, -0.0011887000000000 ] - [ -0.0011358100000000, 0.0011358100000000, -0.0025396900000000 ] - [ 0.0000000000000000, 0.0003826300000000, -0.0011887000000000 ] - [ 0.0011358100000000, 0.0011358100000000, -0.0025396900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4873899800000000 ] - [ -0.0024473500000000, 0.0000000000000000, 0.0002548000000000 ] - [ 0.0024473500000000, 0.0000000000000000, 0.0002548000000000 ] - [ 0.0000000000000000, -0.0024473500000000, 0.0002548000000000 ] - [ -0.0002568600000000, -0.0002568600000000, -0.0017323800000000 ] - [ 0.0002568600000000, -0.0002568600000000, -0.0017323800000000 ] - [ 0.0000000000000000, 0.0024473500000000, 0.0002548000000000 ] - [ -0.0002568600000000, 0.0002568600000000, -0.0017323800000000 ] - [ 0.0002568600000000, 0.0002568600000000, -0.0017323800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0103031000000000 ] - [ 0.0006547100000000, 0.0000000000000000, 0.0001013700000000 ] - [ -0.0006547100000000, 0.0000000000000000, 0.0001013700000000 ] - [ 0.0000000000000000, 0.0006547100000000, 0.0001013700000000 ] - [ 0.0002512600000000, 0.0002512600000000, 0.0020461000000000 ] - [ -0.0002512600000000, 0.0002512600000000, 0.0020461000000000 ] - [ 0.0000000000000000, -0.0006547100000000, 0.0001013700000000 ] - [ 0.0002512600000000, -0.0002512600000000, 0.0020461000000000 ] - [ -0.0002512600000000, -0.0002512600000000, 0.0020461000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0516756100000000 ] - [ -0.0078784800000000, 0.0000000000000000, -0.0011649300000000 ] - [ 0.0078784800000000, 0.0000000000000000, -0.0011649300000000 ] - [ 0.0000000000000000, -0.0078784800000000, -0.0011649300000000 ] - [ -0.0013211800000000, -0.0013211800000000, -0.0010786300000000 ] - [ 0.0013211800000000, -0.0013211800000000, -0.0010786300000000 ] - [ 0.0000000000000000, 0.0078784800000000, -0.0011649300000000 ] - [ -0.0013211800000000, 0.0013211800000000, -0.0010786300000000 ] - [ 0.0013211800000000, 0.0013211800000000, -0.0010786300000000 ] - [ 0.0054715600000000, 0.0054715600000000, -0.0045262100000000 ] - [ 0.0000000000000000, 0.0002019900000000, 0.0001609500000000 ] - [ -0.0054715600000000, 0.0054715600000000, -0.0045262100000000 ] - [ 0.0002019900000000, 0.0000000000000000, 0.0001609500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001975700000000 ] - [ -0.0002019900000000, 0.0000000000000000, 0.0001609500000000 ] - [ 0.0054715600000000, -0.0054715600000000, -0.0045262100000000 ] - [ 0.0000000000000000, -0.0002019900000000, 0.0001609500000000 ] - [ -0.0054715600000000, -0.0054715600000000, -0.0045262100000000 ]- atom: 127 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005697300000000, 0.0000000000000000, 0.0001937500000000 ] - [ -0.0004382700000000, 0.0000000000000000, 0.0019624800000000 ] - [ -0.0004381400000000, 0.0000000000000000, -0.0016090200000000 ] - [ 0.0003297500000000, -0.0000022300000000, 0.0001759200000000 ] - [ -0.0001644800000000, -0.0001056400000000, 0.0007137300000000 ] - [ -0.0001705400000000, 0.0001115200000000, -0.0003684800000000 ] - [ 0.0003297500000000, 0.0000022300000000, 0.0001759200000000 ] - [ -0.0001644800000000, 0.0001056400000000, 0.0007137300000000 ] - [ -0.0001705400000000, -0.0001115200000000, -0.0003684800000000 ] - [ 0.0005697300000000, 0.0000000000000000, -0.0001937500000000 ] - [ -0.0004382700000000, 0.0000000000000000, -0.0019624800000000 ] - [ -0.0004381400000000, 0.0000000000000000, 0.0016090200000000 ] - [ 0.0003297500000000, -0.0000022300000000, -0.0001759200000000 ] - [ -0.0001644800000000, -0.0001056400000000, -0.0007137300000000 ] - [ -0.0001705400000000, 0.0001115200000000, 0.0003684800000000 ] - [ 0.0003297500000000, 0.0000022300000000, -0.0001759200000000 ] - [ -0.0001644800000000, 0.0001056400000000, -0.0007137300000000 ] - [ -0.0001705400000000, -0.0001115200000000, 0.0003684800000000 ] - [ 0.0022742800000000, 0.0000000000000000, 0.0051560300000000 ] - [ -0.0065886600000000, 0.0000000000000000, 0.0019689500000000 ] - [ 0.0022568500000000, 0.0000000000000000, -0.0012638600000000 ] - [ 0.0011357400000000, -0.0009312700000000, 0.0030824200000000 ] - [ -0.0022696500000000, -0.0000017200000000, 0.0019628200000000 ] - [ 0.0011379600000000, 0.0009245300000000, 0.0008442200000000 ] - [ 0.0011357400000000, 0.0009312700000000, 0.0030824200000000 ] - [ -0.0022696500000000, 0.0000017200000000, 0.0019628200000000 ] - [ 0.0011379600000000, -0.0009245300000000, 0.0008442200000000 ] - [ 0.0021653100000000, -0.0000107500000000, 0.0019624200000000 ] - [ -0.0010297400000000, -0.0014231000000000, 0.0035069100000000 ] - [ -0.0010305500000000, 0.0014185200000000, 0.0004234900000000 ] - [ 0.0007774500000000, 0.0000000000000000, 0.0019596800000000 ] - [ -0.0003842800000000, 0.0000000000000000, 0.0022576000000000 ] - [ -0.0003827500000000, 0.0000000000000000, 0.0016669700000000 ] - [ 0.0021653100000000, 0.0000107500000000, 0.0019624200000000 ] - [ -0.0010297400000000, 0.0014231000000000, 0.0035069100000000 ] - [ -0.0010305500000000, -0.0014185200000000, 0.0004234900000000 ] - [ 0.0022742800000000, 0.0000000000000000, -0.0051560300000000 ] - [ -0.0065886600000000, 0.0000000000000000, -0.0019689500000000 ] - [ 0.0022568500000000, 0.0000000000000000, 0.0012638600000000 ] - [ 0.0011357400000000, -0.0009312700000000, -0.0030824200000000 ] - [ -0.0022696500000000, -0.0000017200000000, -0.0019628200000000 ] - [ 0.0011379600000000, 0.0009245300000000, -0.0008442200000000 ] - [ 0.0011357400000000, 0.0009312700000000, -0.0030824200000000 ] - [ -0.0022696500000000, 0.0000017200000000, -0.0019628200000000 ] - [ 0.0011379600000000, -0.0009245300000000, -0.0008442200000000 ] - [ 0.0021653100000000, -0.0000107500000000, -0.0019624200000000 ] - [ -0.0010297400000000, -0.0014231000000000, -0.0035069100000000 ] - [ -0.0010305500000000, 0.0014185200000000, -0.0004234900000000 ] - [ 0.0007774500000000, 0.0000000000000000, -0.0019596800000000 ] - [ -0.0003842800000000, 0.0000000000000000, -0.0022576000000000 ] - [ -0.0003827500000000, 0.0000000000000000, -0.0016669700000000 ] - [ 0.0021653100000000, 0.0000107500000000, -0.0019624200000000 ] - [ -0.0010297400000000, 0.0014231000000000, -0.0035069100000000 ] - [ -0.0010305500000000, -0.0014185200000000, -0.0004234900000000 ] - [ 0.0114815500000000, -0.0005196600000000, 0.0000000000000000 ] - [ -0.0109847700000000, -0.0208453700000000, 0.0000000000000000 ] - [ -0.0109186600000000, 0.0208349100000000, 0.0000000000000000 ] - [ 0.0012954300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014630900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014858100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0114815500000000, 0.0005196600000000, 0.0000000000000000 ] - [ -0.0109847700000000, 0.0208453700000000, 0.0000000000000000 ] - [ -0.0109186600000000, -0.0208349100000000, 0.0000000000000000 ] - [ 0.0587283200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0431522500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0509502100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0045439500000000, -0.0015909700000000, 0.0000000000000000 ] - [ -0.0106864000000000, -0.0000056000000000, 0.0000000000000000 ] - [ 0.0044858000000000, 0.0016389200000000, 0.0000000000000000 ] - [ 0.0045439500000000, 0.0015909700000000, 0.0000000000000000 ] - [ -0.0106864000000000, 0.0000056000000000, 0.0000000000000000 ] - [ 0.0044858000000000, -0.0016389200000000, 0.0000000000000000 ] - [ 0.0153346200000000, 0.0000000000000000, -0.0032963600000000 ] - [ -0.0126533700000000, 0.0000000000000000, -0.0161651600000000 ] - [ -0.0125869100000000, 0.0000000000000000, 0.0109106000000000 ] - [ 0.0019472100000000, 0.0000086800000000, -0.0026245300000000 ] - [ -0.0009185700000000, -0.0015535300000000, -0.0042402500000000 ] - [ -0.0009219600000000, 0.0015445600000000, -0.0010232800000000 ] - [ 0.0019472100000000, -0.0000086800000000, -0.0026245300000000 ] - [ -0.0009185700000000, 0.0015535300000000, -0.0042402500000000 ] - [ -0.0009219600000000, -0.0015445600000000, -0.0010232800000000 ] - [ 0.0153346200000000, 0.0000000000000000, 0.0032963600000000 ] - [ -0.0126533700000000, 0.0000000000000000, 0.0161651600000000 ] - [ -0.0125869100000000, 0.0000000000000000, -0.0109106000000000 ] - [ 0.0019472100000000, 0.0000086800000000, 0.0026245300000000 ] - [ -0.0009185700000000, -0.0015535300000000, 0.0042402500000000 ] - [ -0.0009219600000000, 0.0015445600000000, 0.0010232800000000 ] - [ 0.0019472100000000, -0.0000086800000000, 0.0026245300000000 ] - [ -0.0009185700000000, 0.0015535300000000, 0.0042402500000000 ] - [ -0.0009219600000000, -0.0015445600000000, 0.0010232800000000 ] - [ -0.0002942000000000, 0.0118927200000000, -0.0136548000000000 ] - [ 0.0064352300000000, 0.0000083800000000, -0.0004063400000000 ] - [ -0.0002755100000000, -0.0117924300000000, 0.0127385400000000 ] - [ -0.0010242300000000, 0.0000000000000000, -0.0008312700000000 ] - [ 0.0020379300000000, 0.0000000000000000, -0.0003977900000000 ] - [ -0.0010268500000000, 0.0000000000000000, 0.0000377700000000 ] - [ -0.0002942000000000, -0.0118927200000000, -0.0136548000000000 ] - [ 0.0064352300000000, -0.0000083800000000, -0.0004063400000000 ] - [ -0.0002755100000000, 0.0117924300000000, 0.0127385400000000 ] - [ -0.0002942000000000, 0.0118927200000000, 0.0136548000000000 ] - [ 0.0064352300000000, 0.0000083800000000, 0.0004063400000000 ] - [ -0.0002755100000000, -0.0117924300000000, -0.0127385400000000 ] - [ -0.0010242300000000, 0.0000000000000000, 0.0008312700000000 ] - [ 0.0020379300000000, 0.0000000000000000, 0.0003977900000000 ] - [ -0.0010268500000000, 0.0000000000000000, -0.0000377700000000 ] - [ -0.0002942000000000, -0.0118927200000000, 0.0136548000000000 ] - [ 0.0064352300000000, -0.0000083800000000, 0.0004063400000000 ] - [ -0.0002755100000000, 0.0117924300000000, -0.0127385400000000 ] - [ -0.0071519400000000, 0.0000000000000000, -0.0053879000000000 ] - [ 0.0035153100000000, 0.0000000000000000, -0.0133218400000000 ] - [ 0.0035353100000000, 0.0000000000000000, 0.0025291100000000 ] - [ -0.0029606100000000, 0.0000060800000000, -0.0053824900000000 ] - [ 0.0014847600000000, 0.0013010900000000, -0.0067174300000000 ] - [ 0.0014786700000000, -0.0012935600000000, -0.0040537300000000 ] - [ -0.0029606100000000, -0.0000060800000000, -0.0053824900000000 ] - [ 0.0014847600000000, -0.0013010900000000, -0.0067174300000000 ] - [ 0.0014786700000000, 0.0012935600000000, -0.0040537300000000 ] - [ -0.0071519400000000, 0.0000000000000000, 0.0053879000000000 ] - [ 0.0035153100000000, 0.0000000000000000, 0.0133218400000000 ] - [ 0.0035353100000000, 0.0000000000000000, -0.0025291100000000 ] - [ -0.0029606100000000, 0.0000060800000000, 0.0053824900000000 ] - [ 0.0014847600000000, 0.0013010900000000, 0.0067174300000000 ] - [ 0.0014786700000000, -0.0012935600000000, 0.0040537300000000 ] - [ -0.0029606100000000, -0.0000060800000000, 0.0053824900000000 ] - [ 0.0014847600000000, -0.0013010900000000, 0.0067174300000000 ] - [ 0.0014786700000000, 0.0012935600000000, 0.0040537300000000 ] - [ -0.2753151400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.1163755500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.1157653800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0086872200000000, -0.0001333900000000, 0.0000000000000000 ] - [ 0.0050290100000000, 0.0151914000000000, 0.0000000000000000 ] - [ 0.0050816800000000, -0.0151475800000000, 0.0000000000000000 ] - [ -0.0086872200000000, 0.0001333900000000, 0.0000000000000000 ] - [ 0.0050290100000000, -0.0151914000000000, 0.0000000000000000 ] - [ 0.0050816800000000, 0.0151475800000000, 0.0000000000000000 ] - [ -0.0002810600000000, 0.0001217900000000, 0.0000000000000000 ] - [ 0.0005900900000000, 0.0000004000000000, 0.0000000000000000 ] - [ -0.0002867100000000, -0.0001168200000000, 0.0000000000000000 ] - [ -0.0001930000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003866900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001942300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002810600000000, -0.0001217900000000, 0.0000000000000000 ] - [ 0.0005900900000000, -0.0000004000000000, 0.0000000000000000 ] - [ -0.0002867100000000, 0.0001168200000000, 0.0000000000000000 ]- atom: 127 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0147970100000000 ] - [ 0.0008576600000000, 0.0000000000000000, -0.0032250700000000 ] - [ -0.0008576600000000, 0.0000000000000000, -0.0032250700000000 ] - [ 0.0000000000000000, 0.0008576600000000, -0.0032250700000000 ] - [ 0.0001355600000000, 0.0001355600000000, -0.0017846500000000 ] - [ -0.0001355600000000, 0.0001355600000000, -0.0017846500000000 ] - [ 0.0000000000000000, -0.0008576600000000, -0.0032250700000000 ] - [ 0.0001355600000000, -0.0001355600000000, -0.0017846500000000 ] - [ -0.0001355600000000, -0.0001355600000000, -0.0017846500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0150606100000000 ] - [ -0.0008571700000000, 0.0000000000000000, -0.0035654800000000 ] - [ 0.0008571700000000, 0.0000000000000000, -0.0035654800000000 ] - [ 0.0000000000000000, -0.0008571700000000, -0.0035654800000000 ] - [ -0.0001353200000000, -0.0001353200000000, -0.0021286400000000 ] - [ 0.0001353200000000, -0.0001353200000000, -0.0021286400000000 ] - [ 0.0000000000000000, 0.0008571700000000, -0.0035654800000000 ] - [ -0.0001353200000000, 0.0001353200000000, -0.0021286400000000 ] - [ 0.0001353200000000, 0.0001353200000000, -0.0021286400000000 ] - [ 0.0135984400000000, 0.0000000000000000, -0.0062606600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037508200000000 ] - [ -0.0135984400000000, 0.0000000000000000, -0.0062606600000000 ] - [ 0.0023656400000000, 0.0018858900000000, 0.0017746700000000 ] - [ 0.0000000000000000, 0.0005174700000000, 0.0026030100000000 ] - [ -0.0023656400000000, 0.0018858900000000, 0.0017746700000000 ] - [ 0.0023656400000000, -0.0018858900000000, 0.0017746700000000 ] - [ 0.0000000000000000, -0.0005174700000000, 0.0026030100000000 ] - [ -0.0023656400000000, -0.0018858900000000, 0.0017746700000000 ] - [ 0.0000000000000000, 0.0135984400000000, -0.0062606600000000 ] - [ 0.0018858900000000, 0.0023656400000000, 0.0017746700000000 ] - [ -0.0018858900000000, 0.0023656400000000, 0.0017746700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037508200000000 ] - [ 0.0005174700000000, 0.0000000000000000, 0.0026030100000000 ] - [ -0.0005174700000000, 0.0000000000000000, 0.0026030100000000 ] - [ 0.0000000000000000, -0.0135984400000000, -0.0062606600000000 ] - [ 0.0018858900000000, -0.0023656400000000, 0.0017746700000000 ] - [ -0.0018858900000000, -0.0023656400000000, 0.0017746700000000 ] - [ -0.0135859300000000, 0.0000000000000000, -0.0102231100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001838600000000 ] - [ 0.0135859300000000, 0.0000000000000000, -0.0102231100000000 ] - [ -0.0023639500000000, -0.0018898100000000, -0.0021682200000000 ] - [ 0.0000000000000000, -0.0005175800000000, -0.0013364300000000 ] - [ 0.0023639500000000, -0.0018898100000000, -0.0021682200000000 ] - [ -0.0023639500000000, 0.0018898100000000, -0.0021682200000000 ] - [ 0.0000000000000000, 0.0005175800000000, -0.0013364300000000 ] - [ 0.0023639500000000, 0.0018898100000000, -0.0021682200000000 ] - [ 0.0000000000000000, -0.0135859300000000, -0.0102231100000000 ] - [ -0.0018898100000000, -0.0023639500000000, -0.0021682200000000 ] - [ 0.0018898100000000, -0.0023639500000000, -0.0021682200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001838600000000 ] - [ -0.0005175800000000, 0.0000000000000000, -0.0013364300000000 ] - [ 0.0005175800000000, 0.0000000000000000, -0.0013364300000000 ] - [ 0.0000000000000000, 0.0135859300000000, -0.0102231100000000 ] - [ -0.0018898100000000, 0.0023639500000000, -0.0021682200000000 ] - [ 0.0018898100000000, 0.0023639500000000, -0.0021682200000000 ] - [ 0.0000000000000000, -0.0006674900000000, 0.0226089500000000 ] - [ 0.0000008900000000, 0.0000018600000000, 0.0022205200000000 ] - [ -0.0000008900000000, 0.0000018600000000, 0.0022205200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034431000000000 ] - [ 0.0000001500000000, 0.0000000000000000, 0.0014395500000000 ] - [ -0.0000001500000000, 0.0000000000000000, 0.0014395500000000 ] - [ 0.0000000000000000, 0.0006674900000000, 0.0226089500000000 ] - [ 0.0000008900000000, -0.0000018600000000, 0.0022205200000000 ] - [ -0.0000008900000000, -0.0000018600000000, 0.0022205200000000 ] - [ -0.0006674900000000, 0.0000000000000000, 0.0226089500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034431000000000 ] - [ 0.0006674900000000, 0.0000000000000000, 0.0226089500000000 ] - [ 0.0000018600000000, 0.0000008900000000, 0.0022205200000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0014395500000000 ] - [ -0.0000018600000000, 0.0000008900000000, 0.0022205200000000 ] - [ 0.0000018600000000, -0.0000008900000000, 0.0022205200000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0014395500000000 ] - [ -0.0000018600000000, -0.0000008900000000, 0.0022205200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1004453400000000 ] - [ -0.0017497600000000, 0.0000000000000000, 0.0040962900000000 ] - [ 0.0017497600000000, 0.0000000000000000, 0.0040962900000000 ] - [ 0.0000000000000000, -0.0017497600000000, 0.0040962900000000 ] - [ -0.0010125600000000, -0.0010125600000000, 0.0011877600000000 ] - [ 0.0010125600000000, -0.0010125600000000, 0.0011877600000000 ] - [ 0.0000000000000000, 0.0017497600000000, 0.0040962900000000 ] - [ -0.0010125600000000, 0.0010125600000000, 0.0011877600000000 ] - [ 0.0010125600000000, 0.0010125600000000, 0.0011877600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0968472700000000 ] - [ 0.0017698600000000, 0.0000000000000000, 0.0093708000000000 ] - [ -0.0017698600000000, 0.0000000000000000, 0.0093708000000000 ] - [ 0.0000000000000000, 0.0017698600000000, 0.0093708000000000 ] - [ 0.0010101000000000, 0.0010101000000000, 0.0064793100000000 ] - [ -0.0010101000000000, 0.0010101000000000, 0.0064793100000000 ] - [ 0.0000000000000000, -0.0017698600000000, 0.0093708000000000 ] - [ 0.0010101000000000, -0.0010101000000000, 0.0064793100000000 ] - [ -0.0010101000000000, -0.0010101000000000, 0.0064793100000000 ] - [ -0.0162370000000000, -0.0162370000000000, 0.0018098500000000 ] - [ 0.0000000000000000, -0.0004356800000000, -0.0025586900000000 ] - [ 0.0162370000000000, -0.0162370000000000, 0.0018098500000000 ] - [ -0.0004356800000000, 0.0000000000000000, -0.0025586900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019244100000000 ] - [ 0.0004356800000000, 0.0000000000000000, -0.0025586900000000 ] - [ -0.0162370000000000, 0.0162370000000000, 0.0018098500000000 ] - [ 0.0000000000000000, 0.0004356800000000, -0.0025586900000000 ] - [ 0.0162370000000000, 0.0162370000000000, 0.0018098500000000 ] - [ 0.0163577700000000, 0.0163577700000000, 0.0026581100000000 ] - [ 0.0000000000000000, 0.0004312900000000, -0.0017600100000000 ] - [ -0.0163577700000000, 0.0163577700000000, 0.0026581100000000 ] - [ 0.0004312900000000, 0.0000000000000000, -0.0017600100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011303300000000 ] - [ -0.0004312900000000, 0.0000000000000000, -0.0017600100000000 ] - [ 0.0163577700000000, -0.0163577700000000, 0.0026581100000000 ] - [ 0.0000000000000000, -0.0004312900000000, -0.0017600100000000 ] - [ -0.0163577700000000, -0.0163577700000000, 0.0026581100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0466556100000000 ] - [ -0.0102440600000000, 0.0000000000000000, -0.0042328700000000 ] - [ 0.0102440600000000, 0.0000000000000000, -0.0042328700000000 ] - [ 0.0000000000000000, -0.0102440600000000, -0.0042328700000000 ] - [ -0.0023117200000000, -0.0023117200000000, -0.0043234800000000 ] - [ 0.0023117200000000, -0.0023117200000000, -0.0043234800000000 ] - [ 0.0000000000000000, 0.0102440600000000, -0.0042328700000000 ] - [ -0.0023117200000000, 0.0023117200000000, -0.0043234800000000 ] - [ 0.0023117200000000, 0.0023117200000000, -0.0043234800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0573984300000000 ] - [ 0.0102508200000000, 0.0000000000000000, 0.0065221600000000 ] - [ -0.0102508200000000, 0.0000000000000000, 0.0065221600000000 ] - [ 0.0000000000000000, 0.0102508200000000, 0.0065221600000000 ] - [ 0.0023115000000000, 0.0023115000000000, 0.0064439100000000 ] - [ -0.0023115000000000, 0.0023115000000000, 0.0064439100000000 ] - [ 0.0000000000000000, -0.0102508200000000, 0.0065221600000000 ] - [ 0.0023115000000000, -0.0023115000000000, 0.0064439100000000 ] - [ -0.0023115000000000, -0.0023115000000000, 0.0064439100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3269893600000000 ] - [ -0.0000085800000000, 0.0000000000000000, -0.0138898400000000 ] - [ 0.0000085800000000, 0.0000000000000000, -0.0138898400000000 ] - [ 0.0000000000000000, -0.0000085800000000, -0.0138898400000000 ] - [ 0.0000006600000000, 0.0000006600000000, -0.0073687200000000 ] - [ -0.0000006600000000, 0.0000006600000000, -0.0073687200000000 ] - [ 0.0000000000000000, 0.0000085800000000, -0.0138898400000000 ] - [ 0.0000006600000000, -0.0000006600000000, -0.0073687200000000 ] - [ -0.0000006600000000, -0.0000006600000000, -0.0073687200000000 ] - [ -0.0000007600000000, -0.0000007600000000, 0.0028895900000000 ] - [ 0.0000000000000000, -0.0000006400000000, 0.0017153000000000 ] - [ 0.0000007600000000, -0.0000007600000000, 0.0028895900000000 ] - [ -0.0000006400000000, 0.0000000000000000, 0.0017153000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012514500000000 ] - [ 0.0000006400000000, 0.0000000000000000, 0.0017153000000000 ] - [ -0.0000007600000000, 0.0000007600000000, 0.0028895900000000 ] - [ 0.0000000000000000, 0.0000006400000000, 0.0017153000000000 ] - [ 0.0000007600000000, 0.0000007600000000, 0.0028895900000000 ]- atom: 136 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008347600000000, -0.0003601300000000, 0.0029794900000000 ] - [ 0.0008634500000000, 0.0003381200000000, -0.0025942900000000 ] - [ -0.0007413800000000, 0.0000015200000000, 0.0001852900000000 ] - [ 0.0008347600000000, 0.0003601300000000, 0.0029794900000000 ] - [ 0.0008634500000000, -0.0003381200000000, -0.0025942900000000 ] - [ -0.0007413800000000, -0.0000015200000000, 0.0001852900000000 ] - [ 0.0001429800000000, 0.0000000000000000, 0.0001897500000000 ] - [ 0.0001474800000000, 0.0000000000000000, 0.0001905400000000 ] - [ -0.0002631700000000, 0.0000000000000000, 0.0001871800000000 ] - [ 0.0008347600000000, -0.0003601300000000, -0.0029794900000000 ] - [ 0.0008634500000000, 0.0003381200000000, 0.0025942900000000 ] - [ -0.0007413800000000, 0.0000015200000000, -0.0001852900000000 ] - [ 0.0008347600000000, 0.0003601300000000, -0.0029794900000000 ] - [ 0.0008634500000000, -0.0003381200000000, 0.0025942900000000 ] - [ -0.0007413800000000, -0.0000015200000000, -0.0001852900000000 ] - [ 0.0001429800000000, 0.0000000000000000, -0.0001897500000000 ] - [ 0.0001474800000000, 0.0000000000000000, -0.0001905400000000 ] - [ -0.0002631700000000, 0.0000000000000000, -0.0001871800000000 ] - [ 0.0031489300000000, -0.0000011800000000, 0.0019791600000000 ] - [ -0.0014919700000000, 0.0001387400000000, 0.0017562000000000 ] - [ -0.0014910600000000, -0.0001379900000000, 0.0022009600000000 ] - [ 0.0031489300000000, 0.0000011800000000, 0.0019791600000000 ] - [ -0.0014919700000000, -0.0001387400000000, 0.0017562000000000 ] - [ -0.0014910600000000, 0.0001379900000000, 0.0022009600000000 ] - [ 0.0009229900000000, 0.0000000000000000, 0.0019764500000000 ] - [ -0.0004555400000000, 0.0000000000000000, 0.0019775500000000 ] - [ -0.0004548700000000, 0.0000000000000000, 0.0019806800000000 ] - [ -0.0000262400000000, 0.0000000000000000, 0.0029719800000000 ] - [ -0.0000251700000000, 0.0000000000000000, 0.0009804200000000 ] - [ -0.0004834600000000, 0.0000000000000000, 0.0019786600000000 ] - [ 0.0001502000000000, 0.0011011300000000, 0.0023697200000000 ] - [ 0.0001499800000000, -0.0011070200000000, 0.0015837900000000 ] - [ -0.0002989100000000, -0.0000025600000000, 0.0019789500000000 ] - [ 0.0001502000000000, -0.0011011300000000, 0.0023697200000000 ] - [ 0.0001499800000000, 0.0011070200000000, 0.0015837900000000 ] - [ -0.0002989100000000, 0.0000025600000000, 0.0019789500000000 ] - [ 0.0031489300000000, -0.0000011800000000, -0.0019791600000000 ] - [ -0.0014919700000000, 0.0001387400000000, -0.0017562000000000 ] - [ -0.0014910600000000, -0.0001379900000000, -0.0022009600000000 ] - [ 0.0031489300000000, 0.0000011800000000, -0.0019791600000000 ] - [ -0.0014919700000000, -0.0001387400000000, -0.0017562000000000 ] - [ -0.0014910600000000, 0.0001379900000000, -0.0022009600000000 ] - [ 0.0009229900000000, 0.0000000000000000, -0.0019764500000000 ] - [ -0.0004555400000000, 0.0000000000000000, -0.0019775500000000 ] - [ -0.0004548700000000, 0.0000000000000000, -0.0019806800000000 ] - [ -0.0000262400000000, 0.0000000000000000, -0.0029719800000000 ] - [ -0.0000251700000000, 0.0000000000000000, -0.0009804200000000 ] - [ -0.0004834600000000, 0.0000000000000000, -0.0019786600000000 ] - [ 0.0001502000000000, 0.0011011300000000, -0.0023697200000000 ] - [ 0.0001499800000000, -0.0011070200000000, -0.0015837900000000 ] - [ -0.0002989100000000, -0.0000025600000000, -0.0019789500000000 ] - [ 0.0001502000000000, -0.0011011300000000, -0.0023697200000000 ] - [ 0.0001499800000000, 0.0011070200000000, -0.0015837900000000 ] - [ -0.0002989100000000, 0.0000025600000000, -0.0019789500000000 ] - [ 0.0000830700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000838600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001555900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000606900000000, 0.0001370300000000, 0.0000000000000000 ] - [ 0.0000613700000000, -0.0001375700000000, 0.0000000000000000 ] - [ -0.0001097200000000, -0.0000001500000000, 0.0000000000000000 ] - [ 0.0000606900000000, -0.0001370300000000, 0.0000000000000000 ] - [ 0.0000613700000000, 0.0001375700000000, 0.0000000000000000 ] - [ -0.0001097200000000, 0.0000001500000000, 0.0000000000000000 ] - [ 0.0006527100000000, -0.0000000300000000, 0.0000000000000000 ] - [ -0.0003206900000000, 0.0000187500000000, 0.0000000000000000 ] - [ -0.0003215200000000, -0.0000191700000000, 0.0000000000000000 ] - [ 0.0006527100000000, 0.0000000300000000, 0.0000000000000000 ] - [ -0.0003206900000000, -0.0000187500000000, 0.0000000000000000 ] - [ -0.0003215200000000, 0.0000191700000000, 0.0000000000000000 ] - [ 0.0004043300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001960400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001964300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001507500000000, -0.0001453200000000, -0.0033564900000000 ] - [ 0.0001519700000000, 0.0001456000000000, -0.0019425900000000 ] - [ -0.0002996700000000, -0.0000002200000000, -0.0026501900000000 ] - [ 0.0001507500000000, 0.0001453200000000, -0.0033564900000000 ] - [ 0.0001519700000000, -0.0001456000000000, -0.0019425900000000 ] - [ -0.0002996700000000, 0.0000002200000000, -0.0026501900000000 ] - [ 0.0000802100000000, 0.0000000000000000, -0.0028241200000000 ] - [ 0.0000806000000000, 0.0000000000000000, -0.0024800900000000 ] - [ -0.0001485000000000, 0.0000000000000000, -0.0026496900000000 ] - [ 0.0001507500000000, -0.0001453200000000, 0.0033564900000000 ] - [ 0.0001519700000000, 0.0001456000000000, 0.0019425900000000 ] - [ -0.0002996700000000, -0.0000002200000000, 0.0026501900000000 ] - [ 0.0001507500000000, 0.0001453200000000, 0.0033564900000000 ] - [ 0.0001519700000000, -0.0001456000000000, 0.0019425900000000 ] - [ -0.0002996700000000, 0.0000002200000000, 0.0026501900000000 ] - [ 0.0000802100000000, 0.0000000000000000, 0.0028241200000000 ] - [ 0.0000806000000000, 0.0000000000000000, 0.0024800900000000 ] - [ -0.0001485000000000, 0.0000000000000000, 0.0026496900000000 ] - [ -0.0008124800000000, 0.0000000000000000, -0.0003944500000000 ] - [ 0.0004164500000000, 0.0000000000000000, -0.0000490700000000 ] - [ 0.0004170700000000, 0.0000000000000000, -0.0007337500000000 ] - [ -0.0004590500000000, 0.0000010100000000, -0.0003958700000000 ] - [ 0.0002360600000000, 0.0001103600000000, -0.0002294900000000 ] - [ 0.0002373400000000, -0.0001111500000000, -0.0005547400000000 ] - [ -0.0004590500000000, -0.0000010100000000, -0.0003958700000000 ] - [ 0.0002360600000000, -0.0001103600000000, -0.0002294900000000 ] - [ 0.0002373400000000, 0.0001111500000000, -0.0005547400000000 ] - [ -0.0008124800000000, 0.0000000000000000, 0.0003944500000000 ] - [ 0.0004164500000000, 0.0000000000000000, 0.0000490700000000 ] - [ 0.0004170700000000, 0.0000000000000000, 0.0007337500000000 ] - [ -0.0004590500000000, 0.0000010100000000, 0.0003958700000000 ] - [ 0.0002360600000000, 0.0001103600000000, 0.0002294900000000 ] - [ 0.0002373400000000, -0.0001111500000000, 0.0005547400000000 ] - [ -0.0004590500000000, -0.0000010100000000, 0.0003958700000000 ] - [ 0.0002360600000000, -0.0001103600000000, 0.0002294900000000 ] - [ 0.0002373400000000, 0.0001111500000000, 0.0005547400000000 ] - [ -0.0006359300000000, 0.0018629300000000, -0.0108286200000000 ] - [ -0.0006507200000000, -0.0018717400000000, 0.0000593700000000 ] - [ 0.0021273800000000, -0.0000024200000000, -0.0053890600000000 ] - [ -0.0006359300000000, -0.0018629300000000, -0.0108286200000000 ] - [ -0.0006507200000000, 0.0018717400000000, 0.0000593700000000 ] - [ 0.0021273800000000, 0.0000024200000000, -0.0053890600000000 ] - [ -0.0003649100000000, 0.0000000000000000, -0.0055944800000000 ] - [ -0.0003799800000000, 0.0000000000000000, -0.0051910500000000 ] - [ 0.0007606200000000, 0.0000000000000000, -0.0053954700000000 ] - [ -0.0006359300000000, 0.0018629300000000, 0.0108286200000000 ] - [ -0.0006507200000000, -0.0018717400000000, -0.0000593700000000 ] - [ 0.0021273800000000, -0.0000024200000000, 0.0053890600000000 ] - [ -0.0006359300000000, -0.0018629300000000, 0.0108286200000000 ] - [ -0.0006507200000000, 0.0018717400000000, -0.0000593700000000 ] - [ 0.0021273800000000, 0.0000024200000000, 0.0053890600000000 ] - [ -0.0003649100000000, 0.0000000000000000, 0.0055944800000000 ] - [ -0.0003799800000000, 0.0000000000000000, 0.0051910500000000 ] - [ 0.0007606200000000, 0.0000000000000000, 0.0053954700000000 ] - [ -0.0002788800000000, 0.0001207100000000, 0.0000000000000000 ] - [ -0.0002788700000000, -0.0001200300000000, 0.0000000000000000 ] - [ 0.0005935700000000, -0.0000025500000000, 0.0000000000000000 ] - [ -0.0002788800000000, -0.0001207100000000, 0.0000000000000000 ] - [ -0.0002788700000000, 0.0001200300000000, 0.0000000000000000 ] - [ 0.0005935700000000, 0.0000025500000000, 0.0000000000000000 ] - [ -0.0001898200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001897700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003910600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0167404200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0053397900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0052466900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013415800000000, -0.0000074000000000, 0.0000000000000000 ] - [ 0.0004135300000000, 0.0004127000000000, 0.0000000000000000 ] - [ 0.0004106800000000, -0.0004074900000000, 0.0000000000000000 ] - [ -0.0013415800000000, 0.0000074000000000, 0.0000000000000000 ] - [ 0.0004135300000000, -0.0004127000000000, 0.0000000000000000 ] - [ 0.0004106800000000, 0.0004074900000000, 0.0000000000000000 ]- atom: 136 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001562300000000, 0.0001562300000000, -0.0002010300000000 ] - [ -0.0001562300000000, 0.0001562300000000, -0.0002010300000000 ] - [ 0.0000000000000000, 0.0000017300000000, 0.0007832900000000 ] - [ 0.0001562300000000, -0.0001562300000000, -0.0002010300000000 ] - [ -0.0001562300000000, -0.0001562300000000, -0.0002010300000000 ] - [ 0.0000000000000000, -0.0000017300000000, 0.0007832900000000 ] - [ 0.0000017300000000, 0.0000000000000000, 0.0007832900000000 ] - [ -0.0000017300000000, 0.0000000000000000, 0.0007832900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006351900000000 ] - [ -0.0001822600000000, -0.0001822600000000, -0.0005710600000000 ] - [ 0.0001822600000000, -0.0001822600000000, -0.0005710600000000 ] - [ 0.0000000000000000, -0.0000029400000000, 0.0004404500000000 ] - [ -0.0001822600000000, 0.0001822600000000, -0.0005710600000000 ] - [ 0.0001822600000000, 0.0001822600000000, -0.0005710600000000 ] - [ 0.0000000000000000, 0.0000029400000000, 0.0004404500000000 ] - [ -0.0000029400000000, 0.0000000000000000, 0.0004404500000000 ] - [ 0.0000029400000000, 0.0000000000000000, 0.0004404500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002967400000000 ] - [ 0.0000000000000000, 0.0011055600000000, 0.0005550100000000 ] - [ -0.0013822900000000, 0.0002205900000000, 0.0014693600000000 ] - [ 0.0013822900000000, 0.0002205900000000, 0.0014693600000000 ] - [ 0.0000000000000000, -0.0011055600000000, 0.0005550100000000 ] - [ -0.0013822900000000, -0.0002205900000000, 0.0014693600000000 ] - [ 0.0013822900000000, -0.0002205900000000, 0.0014693600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018331800000000 ] - [ -0.0003596400000000, 0.0000000000000000, 0.0018214700000000 ] - [ 0.0003596400000000, 0.0000000000000000, 0.0018214700000000 ] - [ 0.0011055600000000, 0.0000000000000000, 0.0005550100000000 ] - [ -0.0011055600000000, 0.0000000000000000, 0.0005550100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018331800000000 ] - [ 0.0002205900000000, -0.0013822900000000, 0.0014693600000000 ] - [ -0.0002205900000000, -0.0013822900000000, 0.0014693600000000 ] - [ 0.0000000000000000, -0.0003596400000000, 0.0018214700000000 ] - [ 0.0002205900000000, 0.0013822900000000, 0.0014693600000000 ] - [ -0.0002205900000000, 0.0013822900000000, 0.0014693600000000 ] - [ 0.0000000000000000, 0.0003596400000000, 0.0018214700000000 ] - [ 0.0000000000000000, -0.0010937600000000, -0.0033712500000000 ] - [ 0.0013835200000000, -0.0002192900000000, -0.0024681300000000 ] - [ -0.0013835200000000, -0.0002192900000000, -0.0024681300000000 ] - [ 0.0000000000000000, 0.0010937600000000, -0.0033712500000000 ] - [ 0.0013835200000000, 0.0002192900000000, -0.0024681300000000 ] - [ -0.0013835200000000, 0.0002192900000000, -0.0024681300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021039800000000 ] - [ 0.0003646600000000, 0.0000000000000000, -0.0021157500000000 ] - [ -0.0003646600000000, 0.0000000000000000, -0.0021157500000000 ] - [ -0.0010937600000000, 0.0000000000000000, -0.0033712500000000 ] - [ 0.0010937600000000, 0.0000000000000000, -0.0033712500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021039800000000 ] - [ -0.0002192900000000, 0.0013835200000000, -0.0024681300000000 ] - [ 0.0002192900000000, 0.0013835200000000, -0.0024681300000000 ] - [ 0.0000000000000000, 0.0003646600000000, -0.0021157500000000 ] - [ -0.0002192900000000, -0.0013835200000000, -0.0024681300000000 ] - [ 0.0002192900000000, -0.0013835200000000, -0.0024681300000000 ] - [ 0.0000000000000000, -0.0003646600000000, -0.0021157500000000 ] - [ 0.0000003900000000, 0.0000000000000000, -0.0005658100000000 ] - [ -0.0000003900000000, 0.0000000000000000, -0.0005658100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003807800000000 ] - [ -0.0000000600000000, -0.0000011300000000, -0.0004503500000000 ] - [ 0.0000000600000000, -0.0000011300000000, -0.0004503500000000 ] - [ 0.0000000000000000, -0.0000001500000000, -0.0002975300000000 ] - [ -0.0000000600000000, 0.0000011300000000, -0.0004503500000000 ] - [ 0.0000000600000000, 0.0000011300000000, -0.0004503500000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0002975300000000 ] - [ 0.0000000000000000, 0.0000003900000000, -0.0005658100000000 ] - [ -0.0000011300000000, -0.0000000600000000, -0.0004503500000000 ] - [ 0.0000011300000000, -0.0000000600000000, -0.0004503500000000 ] - [ 0.0000000000000000, -0.0000003900000000, -0.0005658100000000 ] - [ -0.0000011300000000, 0.0000000600000000, -0.0004503500000000 ] - [ 0.0000011300000000, 0.0000000600000000, -0.0004503500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003807800000000 ] - [ -0.0000001500000000, 0.0000000000000000, -0.0002975300000000 ] - [ 0.0000001500000000, 0.0000000000000000, -0.0002975300000000 ] - [ -0.0001818600000000, -0.0001818600000000, -0.0046019600000000 ] - [ 0.0001818600000000, -0.0001818600000000, -0.0046019600000000 ] - [ 0.0000000000000000, -0.0000541800000000, -0.0036535400000000 ] - [ -0.0001818600000000, 0.0001818600000000, -0.0046019600000000 ] - [ 0.0001818600000000, 0.0001818600000000, -0.0046019600000000 ] - [ 0.0000000000000000, 0.0000541800000000, -0.0036535400000000 ] - [ -0.0000541800000000, 0.0000000000000000, -0.0036535400000000 ] - [ 0.0000541800000000, 0.0000000000000000, -0.0036535400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033495000000000 ] - [ 0.0001826600000000, 0.0001826600000000, 0.0006864400000000 ] - [ -0.0001826600000000, 0.0001826600000000, 0.0006864400000000 ] - [ 0.0000000000000000, 0.0000539900000000, 0.0016337800000000 ] - [ 0.0001826600000000, -0.0001826600000000, 0.0006864400000000 ] - [ -0.0001826600000000, -0.0001826600000000, 0.0006864400000000 ] - [ 0.0000000000000000, -0.0000539900000000, 0.0016337800000000 ] - [ 0.0000539900000000, 0.0000000000000000, 0.0016337800000000 ] - [ -0.0000539900000000, 0.0000000000000000, 0.0016337800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019394300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014316700000000 ] - [ 0.0003729400000000, 0.0000000000000000, 0.0005316100000000 ] - [ -0.0003729400000000, 0.0000000000000000, 0.0005316100000000 ] - [ 0.0000000000000000, 0.0003729400000000, 0.0005316100000000 ] - [ 0.0001481200000000, 0.0001481200000000, 0.0002396300000000 ] - [ -0.0001481200000000, 0.0001481200000000, 0.0002396300000000 ] - [ 0.0000000000000000, -0.0003729400000000, 0.0005316100000000 ] - [ 0.0001481200000000, -0.0001481200000000, 0.0002396300000000 ] - [ -0.0001481200000000, -0.0001481200000000, 0.0002396300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022152800000000 ] - [ -0.0003706500000000, 0.0000000000000000, 0.0013236000000000 ] - [ 0.0003706500000000, 0.0000000000000000, 0.0013236000000000 ] - [ 0.0000000000000000, -0.0003706500000000, 0.0013236000000000 ] - [ -0.0001497200000000, -0.0001497200000000, 0.0010283600000000 ] - [ 0.0001497200000000, -0.0001497200000000, 0.0010283600000000 ] - [ 0.0000000000000000, 0.0003706500000000, 0.0013236000000000 ] - [ -0.0001497200000000, 0.0001497200000000, 0.0010283600000000 ] - [ 0.0001497200000000, 0.0001497200000000, 0.0010283600000000 ] - [ -0.0029869700000000, -0.0029869700000000, -0.0008518000000000 ] - [ 0.0029869700000000, -0.0029869700000000, -0.0008518000000000 ] - [ 0.0000000000000000, -0.0002949900000000, -0.0055327900000000 ] - [ -0.0029869700000000, 0.0029869700000000, -0.0008518000000000 ] - [ 0.0029869700000000, 0.0029869700000000, -0.0008518000000000 ] - [ 0.0000000000000000, 0.0002949900000000, -0.0055327900000000 ] - [ -0.0002949900000000, 0.0000000000000000, -0.0055327900000000 ] - [ 0.0002949900000000, 0.0000000000000000, -0.0055327900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055699300000000 ] - [ 0.0029625800000000, 0.0029625800000000, 0.0099239800000000 ] - [ -0.0029625800000000, 0.0029625800000000, 0.0099239800000000 ] - [ 0.0000000000000000, 0.0002905100000000, 0.0052536700000000 ] - [ 0.0029625800000000, -0.0029625800000000, 0.0099239800000000 ] - [ -0.0029625800000000, -0.0029625800000000, 0.0099239800000000 ] - [ 0.0000000000000000, -0.0002905100000000, 0.0052536700000000 ] - [ 0.0002905100000000, 0.0000000000000000, 0.0052536700000000 ] - [ -0.0002905100000000, 0.0000000000000000, 0.0052536700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052133900000000 ] - [ -0.0000011500000000, -0.0000011500000000, 0.0029096100000000 ] - [ 0.0000011500000000, -0.0000011500000000, 0.0029096100000000 ] - [ 0.0000000000000000, 0.0000009600000000, 0.0017309900000000 ] - [ -0.0000011500000000, 0.0000011500000000, 0.0029096100000000 ] - [ 0.0000011500000000, 0.0000011500000000, 0.0029096100000000 ] - [ 0.0000000000000000, -0.0000009600000000, 0.0017309900000000 ] - [ 0.0000009600000000, 0.0000000000000000, 0.0017309900000000 ] - [ -0.0000009600000000, 0.0000000000000000, 0.0017309900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012695600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0113584600000000 ] - [ -0.0000076300000000, 0.0000000000000000, -0.0014849100000000 ] - [ 0.0000076300000000, 0.0000000000000000, -0.0014849100000000 ] - [ 0.0000000000000000, -0.0000076300000000, -0.0014849100000000 ] - [ 0.0000003000000000, 0.0000003000000000, -0.0005712700000000 ] - [ -0.0000003000000000, 0.0000003000000000, -0.0005712700000000 ] - [ 0.0000000000000000, 0.0000076300000000, -0.0014849100000000 ] - [ 0.0000003000000000, -0.0000003000000000, -0.0005712700000000 ] - [ -0.0000003000000000, -0.0000003000000000, -0.0005712700000000 ]