# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6eb1ae96-2372-4864-ab73-fc9fcf046d86/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 NdCuS2 / P2_1/c (14) / materials id 10495](https://mdr.nims.go.jp/datasets/3b4dbf75-0745-4ef8-b315-0745d4261a25) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.378974740000000, 0.000000000000000, 0.004536070000000 ] # a - [ 0.000000000000000, 7.109269690000000, 0.000000000000000 ] # b - [ -0.881296520000000, 0.000000000000000, 6.710482230000000 ] # c points: - symbol: S # 1 coordinates: [ 0.911794700000000, 0.275653970000000, 0.000284540000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.088205300000000, 0.775653970000000, 0.499715460000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.088205300000000, 0.724346030000000, 0.999715460000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.911794700000000, 0.224346030000000, 0.500284540000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.594178790000000, 0.889055360000000, 0.776578760000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.594178790000000, 0.610944640000000, 0.276578760000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.405821210000000, 0.110944640000000, 0.223421240000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.405821210000000, 0.389055360000000, 0.723421240000000 ] mass: 32.065000 - symbol: Cu # 9 coordinates: [ 0.570428810000000, 0.336071490000000, 0.050990060000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.429571190000000, 0.663928510000000, 0.949009940000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.429571190000000, 0.836071490000000, 0.449009940000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.570428810000000, 0.163928510000000, 0.550990060000000 ] mass: 63.546000 - symbol: Nd # 13 coordinates: [ 0.190196490000000, 0.050650340000000, 0.801214830000000 ] mass: 144.242000 - symbol: Nd # 14 coordinates: [ 0.809803510000000, 0.550650340000000, 0.698785170000000 ] mass: 144.242000 - symbol: Nd # 15 coordinates: [ 0.809803510000000, 0.949349660000000, 0.198785170000000 ] mass: 144.242000 - symbol: Nd # 16 coordinates: [ 0.190196490000000, 0.449349660000000, 0.301214830000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.156750365091697, 0.000000000000000, 0.020586233079712 ] # a* - [ 0.000000000000000, 0.140661424253832, 0.000000000000000 ] # b* - [ -0.000105958201544, 0.000000000000000, 0.149006671224836 ] # c*unit_cell: lattice: - [ 6.378974740000000, 0.000000000000000, 0.004536070000000 ] # a - [ 0.000000000000000, 7.109269690000000, 0.000000000000000 ] # b - [ -0.881296520000000, 0.000000000000000, 6.710482230000000 ] # c points: - symbol: S # 1 coordinates: [ 0.911794700000000, 0.275653970000000, 0.000284540000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.088205300000000, 0.775653970000000, 0.499715460000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.088205300000000, 0.724346030000000, 0.999715460000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.911794700000000, 0.224346030000000, 0.500284540000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.594178790000000, 0.889055360000000, 0.776578760000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.594178790000000, 0.610944640000000, 0.276578760000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.405821210000000, 0.110944640000000, 0.223421240000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.405821210000000, 0.389055360000000, 0.723421240000000 ] mass: 32.065000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.570428810000000, 0.336071490000000, 0.050990060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.429571190000000, 0.663928510000000, 0.949009940000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.429571190000000, 0.836071490000000, 0.449009940000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.570428810000000, 0.163928510000000, 0.550990060000000 ] mass: 63.546000 reduced_to: 12 - symbol: Nd # 13 coordinates: [ 0.190196490000000, 0.050650340000000, 0.801214830000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.809803510000000, 0.550650340000000, 0.698785170000000 ] mass: 144.242000 reduced_to: 14 - symbol: Nd # 15 coordinates: [ 0.809803510000000, 0.949349660000000, 0.198785170000000 ] mass: 144.242000 reduced_to: 15 - symbol: Nd # 16 coordinates: [ 0.190196490000000, 0.449349660000000, 0.301214830000000 ] mass: 144.242000 reduced_to: 16supercell: lattice: - [ 12.757949480000001, 0.000000000000000, 0.009072140000000 ] # a - [ 0.000000000000000, 14.218539379999999, 0.000000000000000 ] # b - [ -1.762593040000000, 0.000000000000000, 13.420964460000000 ] # c points: - symbol: S # 1 coordinates: [ 0.455897350000000, 0.137826985000000, 0.000142270000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.955897350000000, 0.137826985000000, 0.000142270000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.455897350000000, 0.637826985000000, 0.000142270000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.955897350000000, 0.637826985000000, 0.000142270000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.455897350000000, 0.137826985000000, 0.500142270000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.955897350000000, 0.137826985000000, 0.500142270000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.455897350000000, 0.637826985000000, 0.500142270000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.955897350000000, 0.637826985000000, 0.500142270000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.044102650000000, 0.387826985000000, 0.249857730000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.544102650000000, 0.387826985000000, 0.249857730000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.044102650000000, 0.887826985000000, 0.249857730000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.544102650000000, 0.887826985000000, 0.249857730000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.044102650000000, 0.387826985000000, 0.749857730000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.544102650000000, 0.387826985000000, 0.749857730000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.044102650000000, 0.887826985000000, 0.749857730000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.544102650000000, 0.887826985000000, 0.749857730000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.044102650000000, 0.362173015000000, 0.499857730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.544102650000000, 0.362173015000000, 0.499857730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.044102650000000, 0.862173015000000, 0.499857730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.544102650000000, 0.862173015000000, 0.499857730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.044102650000000, 0.362173015000000, 0.999857730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.544102650000000, 0.362173015000000, 0.999857730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.044102650000000, 0.862173015000000, 0.999857730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.544102650000000, 0.862173015000000, 0.999857730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.455897350000000, 0.112173015000000, 0.250142270000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.955897350000000, 0.112173015000000, 0.250142270000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.455897350000000, 0.612173015000000, 0.250142270000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.955897350000000, 0.612173015000000, 0.250142270000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.455897350000000, 0.112173015000000, 0.750142270000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.955897350000000, 0.112173015000000, 0.750142270000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.455897350000000, 0.612173015000000, 0.750142270000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.955897350000000, 0.612173015000000, 0.750142270000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.297089395000000, 0.444527680000000, 0.388289380000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.797089395000000, 0.444527680000000, 0.388289380000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.297089395000000, 0.944527680000000, 0.388289380000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.797089395000000, 0.944527680000000, 0.388289380000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.297089395000000, 0.444527680000000, 0.888289380000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.797089395000000, 0.444527680000000, 0.888289380000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.297089395000000, 0.944527680000000, 0.888289380000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.797089395000000, 0.944527680000000, 0.888289380000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.297089395000000, 0.305472320000000, 0.138289380000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.797089395000000, 0.305472320000000, 0.138289380000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.297089395000000, 0.805472320000000, 0.138289380000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.797089395000000, 0.805472320000000, 0.138289380000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.297089395000000, 0.305472320000000, 0.638289380000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.797089395000000, 0.305472320000000, 0.638289380000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.297089395000000, 0.805472320000000, 0.638289380000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.797089395000000, 0.805472320000000, 0.638289380000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.202910605000000, 0.055472320000000, 0.111710620000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.702910605000000, 0.055472320000000, 0.111710620000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.202910605000000, 0.555472320000000, 0.111710620000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.702910605000000, 0.555472320000000, 0.111710620000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.202910605000000, 0.055472320000000, 0.611710620000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.702910605000000, 0.055472320000000, 0.611710620000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.202910605000000, 0.555472320000000, 0.611710620000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.702910605000000, 0.555472320000000, 0.611710620000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.202910605000000, 0.194527680000000, 0.361710620000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.702910605000000, 0.194527680000000, 0.361710620000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.202910605000000, 0.694527680000000, 0.361710620000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.702910605000000, 0.694527680000000, 0.361710620000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.202910605000000, 0.194527680000000, 0.861710620000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.702910605000000, 0.194527680000000, 0.861710620000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.202910605000000, 0.694527680000000, 0.861710620000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.702910605000000, 0.694527680000000, 0.861710620000000 ] mass: 32.065000 reduced_to: 57 - symbol: Cu # 65 coordinates: [ 0.285214405000000, 0.168035745000000, 0.025495030000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.785214405000000, 0.168035745000000, 0.025495030000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.285214405000000, 0.668035745000000, 0.025495030000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.785214405000000, 0.668035745000000, 0.025495030000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.285214405000000, 0.168035745000000, 0.525495030000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.785214405000000, 0.168035745000000, 0.525495030000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 71 coordinates: [ 0.285214405000000, 0.668035745000000, 0.525495030000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 72 coordinates: [ 0.785214405000000, 0.668035745000000, 0.525495030000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 73 coordinates: [ 0.214785595000000, 0.331964255000000, 0.474504970000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.714785595000000, 0.331964255000000, 0.474504970000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.214785595000000, 0.831964255000000, 0.474504970000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.714785595000000, 0.831964255000000, 0.474504970000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.214785595000000, 0.331964255000000, 0.974504970000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.714785595000000, 0.331964255000000, 0.974504970000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.214785595000000, 0.831964255000000, 0.974504970000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.714785595000000, 0.831964255000000, 0.974504970000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.214785595000000, 0.418035745000000, 0.224504970000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.714785595000000, 0.418035745000000, 0.224504970000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.214785595000000, 0.918035745000000, 0.224504970000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.714785595000000, 0.918035745000000, 0.224504970000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.214785595000000, 0.418035745000000, 0.724504970000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.714785595000000, 0.418035745000000, 0.724504970000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.214785595000000, 0.918035745000000, 0.724504970000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.714785595000000, 0.918035745000000, 0.724504970000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.285214405000000, 0.081964255000000, 0.275495030000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.785214405000000, 0.081964255000000, 0.275495030000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.285214405000000, 0.581964255000000, 0.275495030000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.785214405000000, 0.581964255000000, 0.275495030000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.285214405000000, 0.081964255000000, 0.775495030000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.785214405000000, 0.081964255000000, 0.775495030000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.285214405000000, 0.581964255000000, 0.775495030000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.785214405000000, 0.581964255000000, 0.775495030000000 ] mass: 63.546000 reduced_to: 89 - symbol: Nd # 97 coordinates: [ 0.095098245000000, 0.025325170000000, 0.400607415000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 98 coordinates: [ 0.595098245000000, 0.025325170000000, 0.400607415000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 99 coordinates: [ 0.095098245000000, 0.525325170000000, 0.400607415000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 100 coordinates: [ 0.595098245000000, 0.525325170000000, 0.400607415000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 101 coordinates: [ 0.095098245000000, 0.025325170000000, 0.900607415000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 102 coordinates: [ 0.595098245000000, 0.025325170000000, 0.900607415000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 103 coordinates: [ 0.095098245000000, 0.525325170000000, 0.900607415000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 104 coordinates: [ 0.595098245000000, 0.525325170000000, 0.900607415000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 105 coordinates: [ 0.404901755000000, 0.275325170000000, 0.349392585000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 106 coordinates: [ 0.904901755000000, 0.275325170000000, 0.349392585000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 107 coordinates: [ 0.404901755000000, 0.775325170000000, 0.349392585000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 108 coordinates: [ 0.904901755000000, 0.775325170000000, 0.349392585000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 109 coordinates: [ 0.404901755000000, 0.275325170000000, 0.849392585000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 110 coordinates: [ 0.904901755000000, 0.275325170000000, 0.849392585000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 111 coordinates: [ 0.404901755000000, 0.775325170000000, 0.849392585000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 112 coordinates: [ 0.904901755000000, 0.775325170000000, 0.849392585000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 113 coordinates: [ 0.404901755000000, 0.474674830000000, 0.099392585000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 114 coordinates: [ 0.904901755000000, 0.474674830000000, 0.099392585000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 115 coordinates: [ 0.404901755000000, 0.974674830000000, 0.099392585000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 116 coordinates: [ 0.904901755000000, 0.974674830000000, 0.099392585000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 117 coordinates: [ 0.404901755000000, 0.474674830000000, 0.599392585000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 118 coordinates: [ 0.904901755000000, 0.474674830000000, 0.599392585000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 119 coordinates: [ 0.404901755000000, 0.974674830000000, 0.599392585000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 120 coordinates: [ 0.904901755000000, 0.974674830000000, 0.599392585000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 121 coordinates: [ 0.095098245000000, 0.224674830000000, 0.150607415000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 122 coordinates: [ 0.595098245000000, 0.224674830000000, 0.150607415000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 123 coordinates: [ 0.095098245000000, 0.724674830000000, 0.150607415000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 124 coordinates: [ 0.595098245000000, 0.724674830000000, 0.150607415000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 125 coordinates: [ 0.095098245000000, 0.224674830000000, 0.650607415000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 126 coordinates: [ 0.595098245000000, 0.224674830000000, 0.650607415000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 127 coordinates: [ 0.095098245000000, 0.724674830000000, 0.650607415000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 128 coordinates: [ 0.595098245000000, 0.724674830000000, 0.650607415000000 ] mass: 144.242000 reduced_to: 121born_effective_charge:- # 1 (S) - [ -2.361564480000000, 0.060551330000000, 0.162692510000000 ] - [ 0.041315050000000, -2.907000140000000, 0.203211040000000 ] - [ -0.009612210000000, 0.308203490000000, -2.346050350000000 ]- # 2 (S) - [ -2.361564480000000, -0.060551330000000, 0.162692510000000 ] - [ -0.041315050000000, -2.907000140000000, -0.203211040000000 ] - [ -0.009612210000000, -0.308203490000000, -2.346050350000000 ]- # 3 (S) - [ -2.361564480000000, 0.060551330000000, 0.162692510000000 ] - [ 0.041315050000000, -2.907000140000000, 0.203211040000000 ] - [ -0.009612210000000, 0.308203490000000, -2.346050350000000 ]- # 4 (S) - [ -2.361564480000000, -0.060551330000000, 0.162692510000000 ] - [ -0.041315050000000, -2.907000140000000, -0.203211040000000 ] - [ -0.009612210000000, -0.308203490000000, -2.346050350000000 ]- # 5 (S) - [ -2.222710830000000, 0.448010370000000, -0.260047520000000 ] - [ 0.624352440000000, -2.552438840000000, -0.079817070000000 ] - [ -0.100859970000000, -0.163183260000000, -2.632489600000000 ]- # 6 (S) - [ -2.222710830000000, -0.448010370000000, -0.260047520000000 ] - [ -0.624352440000000, -2.552438840000000, 0.079817070000000 ] - [ -0.100859970000000, 0.163183260000000, -2.632489600000000 ]- # 7 (S) - [ -2.222710830000000, 0.448010370000000, -0.260047520000000 ] - [ 0.624352440000000, -2.552438840000000, -0.079817070000000 ] - [ -0.100859970000000, -0.163183260000000, -2.632489600000000 ]- # 8 (S) - [ -2.222710830000000, -0.448010370000000, -0.260047520000000 ] - [ -0.624352440000000, -2.552438840000000, 0.079817070000000 ] - [ -0.100859970000000, 0.163183260000000, -2.632489600000000 ]- # 9 (Cu) - [ 0.367088080000000, 0.035355810000000, 0.085389470000000 ] - [ 0.045901760000000, 0.681634290000000, 0.245343540000000 ] - [ 0.007850400000000, 0.195114730000000, 0.985380640000000 ]- # 10 (Cu) - [ 0.367088080000000, 0.035355810000000, 0.085389470000000 ] - [ 0.045901760000000, 0.681634290000000, 0.245343540000000 ] - [ 0.007850400000000, 0.195114730000000, 0.985380640000000 ]- # 11 (Cu) - [ 0.367088080000000, -0.035355810000000, 0.085389470000000 ] - [ -0.045901760000000, 0.681634290000000, -0.245343540000000 ] - [ 0.007850400000000, -0.195114730000000, 0.985380640000000 ]- # 12 (Cu) - [ 0.367088080000000, -0.035355810000000, 0.085389470000000 ] - [ -0.045901760000000, 0.681634290000000, -0.245343540000000 ] - [ 0.007850400000000, -0.195114730000000, 0.985380640000000 ]- # 13 (Nd) - [ 4.217187230000000, -0.166953990000000, 0.011965530000000 ] - [ -0.197114070000000, 4.777804680000000, 0.015347400000000 ] - [ 0.102621780000000, 0.298125600000000, 3.993159310000000 ]- # 14 (Nd) - [ 4.217187230000000, 0.166953990000000, 0.011965530000000 ] - [ 0.197114070000000, 4.777804680000000, -0.015347400000000 ] - [ 0.102621780000000, -0.298125600000000, 3.993159310000000 ]- # 15 (Nd) - [ 4.217187230000000, -0.166953990000000, 0.011965530000000 ] - [ -0.197114070000000, 4.777804680000000, 0.015347400000000 ] - [ 0.102621780000000, 0.298125600000000, 3.993159310000000 ]- # 16 (Nd) - [ 4.217187230000000, 0.166953990000000, 0.011965530000000 ] - [ 0.197114070000000, 4.777804680000000, -0.015347400000000 ] - [ 0.102621780000000, -0.298125600000000, 3.993159310000000 ]dielectric_constant: - [ 9.692637090000000, 0.000000000000000, 0.124115230000000 ] - [ 0.000000000000000, 11.012656760000000, 0.000000000000000 ] - [ 0.124109030000000, 0.000000000000000, 11.093127239999999 ]displacements:- atom: 1 displacement: [ 0.0099999974717060, 0.0000000000000000, 0.0000071109685146 ] forces: - [ -0.0728795200000000, 0.0257596000000000, -0.0094472600000000 ] - [ 0.0145488600000000, 0.0233930300000000, -0.0101124800000000 ] - [ 0.0136701400000000, 0.0234069500000000, -0.0102180700000000 ] - [ 0.0140870400000000, 0.0234880700000000, -0.0102582600000000 ] - [ 0.0140538000000000, 0.0234157700000000, -0.0106480100000000 ] - [ 0.0141875600000000, 0.0235383200000000, -0.0101578200000000 ] - [ 0.0137408200000000, 0.0234653300000000, -0.0103396700000000 ] - [ 0.0140194900000000, 0.0234353700000000, -0.0103288100000000 ] - [ -0.0133798600000000, 0.0231773800000000, 0.0100405800000000 ] - [ -0.0147044300000000, 0.0245938200000000, 0.0107009600000000 ] - [ -0.0133872500000000, 0.0236850400000000, 0.0102215600000000 ] - [ -0.0146991900000000, 0.0236437700000000, 0.0098723000000000 ] - [ -0.0134721400000000, 0.0230760500000000, 0.0104793000000000 ] - [ -0.0145494900000000, 0.0233935300000000, 0.0102679800000000 ] - [ -0.0134700900000000, 0.0236150600000000, 0.0104841600000000 ] - [ -0.0145494700000000, 0.0222724300000000, 0.0090852500000000 ] - [ -0.0137110400000000, -0.0236036700000000, 0.0104450100000000 ] - [ -0.0140007200000000, -0.0234533000000000, 0.0103124900000000 ] - [ -0.0137893500000000, -0.0234641600000000, 0.0102755100000000 ] - [ -0.0139182300000000, -0.0234329700000000, 0.0100893100000000 ] - [ -0.0133932500000000, -0.0235402800000000, 0.0104160600000000 ] - [ -0.0141562800000000, -0.0204193300000000, 0.0097113100000000 ] - [ -0.0132595900000000, -0.0234890000000000, 0.0103179000000000 ] - [ -0.0147647200000000, -0.0244885700000000, 0.0109165800000000 ] - [ 0.0115412900000000, -0.0234800700000000, -0.0126540200000000 ] - [ 0.0148819900000000, -0.0231951000000000, -0.0102510500000000 ] - [ 0.0137363900000000, -0.0232876900000000, -0.0103246200000000 ] - [ 0.0140689600000000, -0.0235073900000000, -0.0103141400000000 ] - [ 0.0115440500000000, -0.0236954100000000, -0.0116842600000000 ] - [ 0.0148835100000000, -0.0231193500000000, -0.0102725400000000 ] - [ 0.0137338100000000, -0.0235180300000000, -0.0102896800000000 ] - [ 0.0140717300000000, -0.0236178400000000, -0.0103687000000000 ] - [ 0.0414792000000000, 0.0025055400000000, 0.0147768300000000 ] - [ 0.0416157500000000, 0.0027953100000000, 0.0152065300000000 ] - [ 0.0414636700000000, 0.0028050900000000, 0.0148833700000000 ] - [ 0.0414317200000000, 0.0024913400000000, 0.0154843300000000 ] - [ 0.0414802600000000, 0.0024259700000000, 0.0149538900000000 ] - [ 0.0415929200000000, 0.0028592800000000, 0.0150660100000000 ] - [ 0.0424525400000000, 0.0044877200000000, 0.0167098900000000 ] - [ 0.0438017100000000, 0.0017469900000000, 0.0150070300000000 ] - [ 0.0433428100000000, -0.0051835300000000, 0.0132403700000000 ] - [ 0.0420432200000000, -0.0023086900000000, 0.0151425800000000 ] - [ 0.0423407200000000, -0.0013694100000000, 0.0151777900000000 ] - [ 0.0414964600000000, -0.0029390600000000, 0.0151960400000000 ] - [ 0.0414144100000000, -0.0026909300000000, 0.0153235700000000 ] - [ 0.0414730200000000, -0.0026058100000000, 0.0151340700000000 ] - [ 0.0413786400000000, -0.0027225700000000, 0.0150880200000000 ] - [ 0.0416004900000000, -0.0028631700000000, 0.0150421100000000 ] - [ -0.0352561600000000, -0.0008652800000000, -0.0178079000000000 ] - [ -0.0360303300000000, -0.0050077400000000, -0.0116006700000000 ] - [ -0.0414104000000000, -0.0028437800000000, -0.0149917400000000 ] - [ -0.0413974100000000, -0.0026390800000000, -0.0150786500000000 ] - [ -0.0416437900000000, -0.0026254700000000, -0.0151012000000000 ] - [ -0.0413797800000000, -0.0027501500000000, -0.0150592200000000 ] - [ -0.0414700800000000, -0.0027220900000000, -0.0150491000000000 ] - [ -0.0414184000000000, -0.0027964100000000, -0.0151280400000000 ] - [ -0.0415480500000000, 0.0027469400000000, -0.0151018400000000 ] - [ -0.0411644400000000, 0.0023391800000000, -0.0136700600000000 ] - [ -0.0415044600000000, 0.0027119300000000, -0.0151174100000000 ] - [ -0.0414611500000000, 0.0027221100000000, -0.0151122800000000 ] - [ -0.0342325100000000, 0.0008985000000000, -0.0080153800000000 ] - [ -0.0392839500000000, 0.0036760100000000, -0.0160365100000000 ] - [ -0.0414966500000000, 0.0029292600000000, -0.0149123200000000 ] - [ -0.0413832900000000, 0.0026224100000000, -0.0151622300000000 ] - [ 0.0327643500000000, -0.0074058500000000, -0.0081619300000000 ] - [ 0.0013753400000000, -0.0036602600000000, -0.0007489000000000 ] - [ 0.0014702800000000, -0.0035206400000000, -0.0008039100000000 ] - [ 0.0013134000000000, -0.0033335200000000, -0.0006766800000000 ] - [ 0.0014186200000000, -0.0034095400000000, -0.0006893300000000 ] - [ 0.0011839600000000, -0.0034153800000000, -0.0009706600000000 ] - [ 0.0014140500000000, -0.0034168300000000, -0.0007037300000000 ] - [ 0.0013574700000000, -0.0033380800000000, -0.0006785100000000 ] - [ -0.0014599900000000, 0.0034332500000000, 0.0007079000000000 ] - [ -0.0013278300000000, 0.0033351600000000, 0.0006021600000000 ] - [ -0.0014290500000000, 0.0033988500000000, 0.0007476600000000 ] - [ -0.0013209900000000, 0.0034402300000000, 0.0007430500000000 ] - [ -0.0007979100000000, 0.0032291800000000, 0.0008590300000000 ] - [ -0.0014827100000000, 0.0031685100000000, 0.0004880400000000 ] - [ -0.0013943300000000, 0.0033947300000000, 0.0008466000000000 ] - [ -0.0011829200000000, 0.0034006400000000, 0.0007554200000000 ] - [ -0.0016338700000000, -0.0027687800000000, 0.0010996500000000 ] - [ -0.0012249800000000, -0.0031611600000000, 0.0006929400000000 ] - [ -0.0015422200000000, -0.0036879100000000, 0.0008993500000000 ] - [ -0.0012265100000000, -0.0029181900000000, 0.0003212500000000 ] - [ -0.0013882200000000, -0.0033240200000000, 0.0006209600000000 ] - [ -0.0012768300000000, -0.0034156800000000, 0.0007431500000000 ] - [ -0.0015208800000000, -0.0032597800000000, 0.0004074300000000 ] - [ -0.0011278900000000, -0.0036312400000000, 0.0006582200000000 ] - [ 0.0013737700000000, 0.0031655800000000, -0.0001944800000000 ] - [ 0.0013787300000000, 0.0032931300000000, -0.0013015100000000 ] - [ 0.0014571800000000, 0.0034476100000000, -0.0006577500000000 ] - [ 0.0013381000000000, 0.0033920100000000, -0.0007245100000000 ] - [ 0.0018511800000000, 0.0035838900000000, -0.0003336800000000 ] - [ 0.0013318100000000, 0.0035657200000000, -0.0006370600000000 ] - [ 0.0014403700000000, 0.0034445900000000, -0.0007568700000000 ] - [ 0.0013341100000000, 0.0033907600000000, -0.0006437100000000 ] - [ -0.0214923300000000, -0.0074793800000000, -0.0022621800000000 ] - [ -0.0202596800000000, -0.0077463200000000, -0.0020713700000000 ] - [ -0.0213922700000000, -0.0073833700000000, -0.0022518600000000 ] - [ -0.0210332200000000, -0.0078107800000000, -0.0025528100000000 ] - [ -0.0223603800000000, -0.0083776700000000, -0.0024222600000000 ] - [ -0.0087934200000000, -0.0149787000000000, -0.0094577700000000 ] - [ -0.0214466200000000, -0.0074093600000000, -0.0024588000000000 ] - [ -0.0211071500000000, -0.0078706500000000, -0.0020504200000000 ] - [ 0.0217647300000000, -0.0071707900000000, 0.0029020900000000 ] - [ 0.0204861000000000, -0.0078614100000000, 0.0022180900000000 ] - [ 0.0213950800000000, -0.0077298900000000, 0.0026107900000000 ] - [ 0.0207782200000000, -0.0075434000000000, 0.0023320800000000 ] - [ 0.0246353900000000, -0.0086744500000000, 0.0033722500000000 ] - [ 0.0197765200000000, -0.0080424100000000, 0.0023202600000000 ] - [ 0.0220974700000000, -0.0077527300000000, 0.0022713700000000 ] - [ 0.0205038300000000, -0.0070763200000000, 0.0024621400000000 ] - [ 0.0221847300000000, 0.0079079100000000, 0.0022782000000000 ] - [ 0.0205960400000000, 0.0074551200000000, 0.0023282800000000 ] - [ 0.0268730700000000, 0.0106528600000000, -0.0014530100000000 ] - [ 0.0193050400000000, 0.0081792000000000, 0.0022408500000000 ] - [ 0.0214236700000000, 0.0076479500000000, 0.0024479200000000 ] - [ 0.0208193400000000, 0.0076837500000000, 0.0022485000000000 ] - [ 0.0215654800000000, 0.0074904800000000, 0.0027588500000000 ] - [ 0.0207395400000000, 0.0075823800000000, 0.0023092800000000 ] - [ -0.0225604600000000, 0.0081239200000000, -0.0021633900000000 ] - [ -0.0088106000000000, 0.0141759600000000, 0.0103324500000000 ] - [ -0.0216507400000000, 0.0073349800000000, -0.0024394300000000 ] - [ -0.0208978100000000, 0.0076523100000000, -0.0026903400000000 ] - [ -0.0216162300000000, 0.0075537600000000, -0.0037705400000000 ] - [ -0.0205994900000000, 0.0075499100000000, -0.0018076000000000 ] - [ -0.0213326600000000, 0.0075891500000000, -0.0024540100000000 ] - [ -0.0210682900000000, 0.0080332100000000, -0.0020919300000000 ]- atom: 1 displacement: [ -0.0099999974717060, 0.0000000000000000, -0.0000071109685146 ] forces: - [ 0.1024670300000000, 0.0209570900000000, -0.0117066500000000 ] - [ 0.0132294800000000, 0.0235478600000000, -0.0104929400000000 ] - [ 0.0141013400000000, 0.0235298000000000, -0.0103847500000000 ] - [ 0.0136855400000000, 0.0234512600000000, -0.0103442600000000 ] - [ 0.0137135200000000, 0.0235194900000000, -0.0099564500000000 ] - [ 0.0135844200000000, 0.0234007100000000, -0.0104466900000000 ] - [ 0.0140294800000000, 0.0234733200000000, -0.0102648700000000 ] - [ 0.0137541100000000, 0.0235031500000000, -0.0102758800000000 ] - [ -0.0143866000000000, 0.0237619400000000, 0.0105620300000000 ] - [ -0.0130804300000000, 0.0223553200000000, 0.0099032300000000 ] - [ -0.0143894800000000, 0.0232494500000000, 0.0103840500000000 ] - [ -0.0130752900000000, 0.0232956600000000, 0.0107331500000000 ] - [ -0.0142990700000000, 0.0238636400000000, 0.0101270500000000 ] - [ -0.0132267700000000, 0.0235429900000000, 0.0103373700000000 ] - [ -0.0142995800000000, 0.0233254500000000, 0.0101211800000000 ] - [ -0.0132311200000000, 0.0246522900000000, 0.0115019400000000 ] - [ -0.0140592200000000, -0.0233355300000000, 0.0101582000000000 ] - [ -0.0137779100000000, -0.0234850700000000, 0.0102926900000000 ] - [ -0.0139827100000000, -0.0234747100000000, 0.0103291000000000 ] - [ -0.0138535300000000, -0.0235054300000000, 0.0105144100000000 ] - [ -0.0143731800000000, -0.0234009000000000, 0.0101900600000000 ] - [ -0.0136315300000000, -0.0265381000000000, 0.0108915900000000 ] - [ -0.0145052200000000, -0.0234503900000000, 0.0102836700000000 ] - [ -0.0130148400000000, -0.0224551300000000, 0.0096886700000000 ] - [ 0.0162192100000000, -0.0234500300000000, -0.0079891500000000 ] - [ 0.0128937300000000, -0.0237411800000000, -0.0103508900000000 ] - [ 0.0140346100000000, -0.0236504600000000, -0.0102784900000000 ] - [ 0.0137016900000000, -0.0234324400000000, -0.0102906000000000 ] - [ 0.0162193800000000, -0.0232257300000000, -0.0088951500000000 ] - [ 0.0128954500000000, -0.0238198400000000, -0.0103309100000000 ] - [ 0.0140347700000000, -0.0234227900000000, -0.0103138500000000 ] - [ 0.0137023400000000, -0.0233220300000000, -0.0102353400000000 ] - [ 0.0414776800000000, 0.0029084000000000, 0.0153879400000000 ] - [ 0.0413445700000000, 0.0026231600000000, 0.0149568400000000 ] - [ 0.0414983300000000, 0.0026144900000000, 0.0152799900000000 ] - [ 0.0415265800000000, 0.0029220700000000, 0.0146885000000000 ] - [ 0.0414798300000000, 0.0029846900000000, 0.0152119200000000 ] - [ 0.0413656800000000, 0.0025585200000000, 0.0151006800000000 ] - [ 0.0404982900000000, 0.0009119300000000, 0.0134464800000000 ] - [ 0.0391590200000000, 0.0036673000000000, 0.0151570900000000 ] - [ 0.0395954700000000, -0.0002033600000000, 0.0169425400000000 ] - [ 0.0409160600000000, -0.0031072800000000, 0.0150259100000000 ] - [ 0.0406237000000000, -0.0040291600000000, 0.0149802400000000 ] - [ 0.0414622100000000, -0.0024812700000000, 0.0149683400000000 ] - [ 0.0415469400000000, -0.0027250200000000, 0.0148466600000000 ] - [ 0.0414868400000000, -0.0028098100000000, 0.0150326000000000 ] - [ 0.0415767500000000, -0.0026921100000000, 0.0150771700000000 ] - [ 0.0413569500000000, -0.0025506400000000, 0.0151220500000000 ] - [ -0.0477925900000000, -0.0045950100000000, -0.0122902500000000 ] - [ -0.0468591600000000, -0.0004408200000000, -0.0185066000000000 ] - [ -0.0415473600000000, -0.0025746300000000, -0.0151725300000000 ] - [ -0.0415601700000000, -0.0027745100000000, -0.0150862800000000 ] - [ -0.0413146900000000, -0.0027887400000000, -0.0150602700000000 ] - [ -0.0415785300000000, -0.0026653400000000, -0.0151074300000000 ] - [ -0.0414869100000000, -0.0026918600000000, -0.0151130800000000 ] - [ -0.0415398000000000, -0.0026190600000000, -0.0150377000000000 ] - [ -0.0414056100000000, 0.0026687800000000, -0.0150645500000000 ] - [ -0.0417921400000000, 0.0030700600000000, -0.0164895500000000 ] - [ -0.0414531200000000, 0.0027007500000000, -0.0150465700000000 ] - [ -0.0414965700000000, 0.0026903400000000, -0.0150529300000000 ] - [ -0.0488059800000000, 0.0045408900000000, -0.0222338500000000 ] - [ -0.0436482600000000, 0.0017475000000000, -0.0141450100000000 ] - [ -0.0414613800000000, 0.0024839600000000, -0.0152538300000000 ] - [ -0.0415756200000000, 0.0027912600000000, -0.0150025900000000 ] - [ -0.0322224300000000, 0.0010960300000000, 0.0071761800000000 ] - [ 0.0013868500000000, -0.0031389300000000, -0.0006646900000000 ] - [ 0.0012920300000000, -0.0032835800000000, -0.0006120600000000 ] - [ 0.0014427500000000, -0.0034641600000000, -0.0007377300000000 ] - [ 0.0013400800000000, -0.0033892400000000, -0.0007270300000000 ] - [ 0.0015723500000000, -0.0033820600000000, -0.0004450400000000 ] - [ 0.0013453200000000, -0.0033819400000000, -0.0007103000000000 ] - [ 0.0014010200000000, -0.0034600000000000, -0.0007362900000000 ] - [ -0.0012982700000000, 0.0033660800000000, 0.0007063000000000 ] - [ -0.0014297700000000, 0.0034631600000000, 0.0008117000000000 ] - [ -0.0013316300000000, 0.0034020400000000, 0.0006684000000000 ] - [ -0.0014364900000000, 0.0033580800000000, 0.0006726000000000 ] - [ -0.0019672000000000, 0.0035851100000000, 0.0005501200000000 ] - [ -0.0012711200000000, 0.0036289300000000, 0.0009249900000000 ] - [ -0.0013668600000000, 0.0034037500000000, 0.0005660000000000 ] - [ -0.0015723000000000, 0.0033984500000000, 0.0006601400000000 ] - [ -0.0011275100000000, -0.0040360800000000, 0.0003138200000000 ] - [ -0.0015354700000000, -0.0036464900000000, 0.0007192200000000 ] - [ -0.0012247300000000, -0.0031213000000000, 0.0005168200000000 ] - [ -0.0015342600000000, -0.0038849900000000, 0.0010874100000000 ] - [ -0.0013720800000000, -0.0034815700000000, 0.0007906000000000 ] - [ -0.0014840600000000, -0.0033916400000000, 0.0006681900000000 ] - [ -0.0012400000000000, -0.0035478900000000, 0.0010045700000000 ] - [ -0.0016296700000000, -0.0031752700000000, 0.0007525900000000 ] - [ 0.0013861100000000, 0.0036366600000000, -0.0012177400000000 ] - [ 0.0013839200000000, 0.0035097400000000, -0.0001139000000000 ] - [ 0.0013044000000000, 0.0033581100000000, -0.0007539100000000 ] - [ 0.0014218300000000, 0.0034132500000000, -0.0006873800000000 ] - [ 0.0009139200000000, 0.0032196000000000, -0.0010841000000000 ] - [ 0.0014307500000000, 0.0032449200000000, -0.0007770900000000 ] - [ 0.0013188200000000, 0.0033611900000000, -0.0006561000000000 ] - [ 0.0014276100000000, 0.0034172800000000, -0.0007683400000000 ] - [ -0.0208024600000000, -0.0077199100000000, -0.0024586400000000 ] - [ -0.0220170500000000, -0.0074604500000000, -0.0026451900000000 ] - [ -0.0208984200000000, -0.0078141500000000, -0.0024662900000000 ] - [ -0.0212559000000000, -0.0073879500000000, -0.0021677800000000 ] - [ -0.0199482700000000, -0.0068372300000000, -0.0023088600000000 ] - [ -0.0331367400000000, -0.0005786800000000, 0.0044636700000000 ] - [ -0.0208472400000000, -0.0077854700000000, -0.0022626100000000 ] - [ -0.0211787700000000, -0.0073235500000000, -0.0026702900000000 ] - [ 0.0205283500000000, -0.0080206800000000, 0.0018200000000000 ] - [ 0.0218030000000000, -0.0073399400000000, 0.0024983700000000 ] - [ 0.0208987100000000, -0.0074692700000000, 0.0021105100000000 ] - [ 0.0215112100000000, -0.0076528800000000, 0.0023857900000000 ] - [ 0.0176872000000000, -0.0065720800000000, 0.0014073100000000 ] - [ 0.0225070800000000, -0.0071607700000000, 0.0023926300000000 ] - [ 0.0201969800000000, -0.0074435500000000, 0.0024453800000000 ] - [ 0.0217834100000000, -0.0081189800000000, 0.0022561400000000 ] - [ 0.0201091600000000, 0.0072970700000000, 0.0024428300000000 ] - [ 0.0216888100000000, 0.0077446100000000, 0.0023920500000000 ] - [ 0.0154675300000000, 0.0045379200000000, 0.0061751100000000 ] - [ 0.0229822600000000, 0.0070242600000000, 0.0024835400000000 ] - [ 0.0208687900000000, 0.0075507500000000, 0.0022701700000000 ] - [ 0.0214700700000000, 0.0075147200000000, 0.0024697600000000 ] - [ 0.0207268000000000, 0.0076992700000000, 0.0019602100000000 ] - [ 0.0215478100000000, 0.0076163100000000, 0.0024080900000000 ] - [ -0.0197615300000000, 0.0070760400000000, -0.0025324100000000 ] - [ -0.0333547500000000, 0.0012051800000000, -0.0147371700000000 ] - [ -0.0206445600000000, 0.0078646500000000, -0.0022783100000000 ] - [ -0.0213892000000000, 0.0075473600000000, -0.0020299800000000 ] - [ -0.0206820300000000, 0.0076436000000000, -0.0009526800000000 ] - [ -0.0216816500000000, 0.0076516500000000, -0.0029033900000000 ] - [ -0.0209576800000000, 0.0076097200000000, -0.0022648400000000 ] - [ -0.0212214200000000, 0.0071700700000000, -0.0026245600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0162228500000000, -0.0502990500000000, -0.0014126100000000 ] - [ 0.0138100000000000, 0.0229735700000000, -0.0102334600000000 ] - [ 0.0138259500000000, 0.0246152900000000, -0.0103740500000000 ] - [ 0.0139035000000000, 0.0239555400000000, -0.0102697800000000 ] - [ 0.0138329100000000, 0.0228490600000000, -0.0104494100000000 ] - [ 0.0139530300000000, 0.0231794600000000, -0.0103255800000000 ] - [ 0.0138819900000000, 0.0238391100000000, -0.0103989400000000 ] - [ 0.0138513800000000, 0.0237257500000000, -0.0103282800000000 ] - [ -0.0141014600000000, 0.0236193500000000, 0.0105000200000000 ] - [ -0.0140575300000000, 0.0240710200000000, 0.0110017500000000 ] - [ -0.0135977900000000, 0.0236197700000000, 0.0100564000000000 ] - [ -0.0150005400000000, 0.0240748000000000, 0.0091067700000000 ] - [ -0.0140315000000000, 0.0236031000000000, 0.0102120400000000 ] - [ -0.0126957000000000, 0.0240154300000000, 0.0093448700000000 ] - [ -0.0134948200000000, 0.0236065700000000, 0.0105884900000000 ] - [ -0.0138062600000000, 0.0240180300000000, 0.0111649500000000 ] - [ -0.0140209800000000, -0.0233605600000000, 0.0101798800000000 ] - [ -0.0138740900000000, -0.0235207400000000, 0.0102505100000000 ] - [ -0.0138834200000000, -0.0234598800000000, 0.0102719800000000 ] - [ -0.0138502700000000, -0.0234170500000000, 0.0102167600000000 ] - [ -0.0139522500000000, -0.0233893100000000, 0.0103657100000000 ] - [ -0.0107932100000000, -0.0130729400000000, 0.0099725700000000 ] - [ -0.0139056900000000, -0.0232739400000000, 0.0103763200000000 ] - [ -0.0148968500000000, -0.0207423700000000, 0.0104288900000000 ] - [ 0.0141179600000000, -0.0256924100000000, -0.0128463200000000 ] - [ 0.0135364100000000, -0.0239716000000000, -0.0104773600000000 ] - [ 0.0139347300000000, -0.0228468600000000, -0.0102087200000000 ] - [ 0.0140334600000000, -0.0230457500000000, -0.0103207500000000 ] - [ 0.0138954100000000, -0.0256947400000000, -0.0089105900000000 ] - [ 0.0136163400000000, -0.0239702900000000, -0.0103185000000000 ] - [ 0.0137028800000000, -0.0228468500000000, -0.0103172600000000 ] - [ 0.0139236700000000, -0.0230461700000000, -0.0102586300000000 ] - [ 0.0414585300000000, 0.0027954700000000, 0.0152362500000000 ] - [ 0.0414725500000000, 0.0028087600000000, 0.0151463100000000 ] - [ 0.0415387700000000, 0.0027041000000000, 0.0150685900000000 ] - [ 0.0413592900000000, 0.0026675400000000, 0.0148536100000000 ] - [ 0.0405072100000000, 0.0038005700000000, 0.0153023500000000 ] - [ 0.0418315900000000, 0.0028710600000000, 0.0148916400000000 ] - [ 0.0442760700000000, 0.0052037300000000, 0.0178340100000000 ] - [ 0.0393570600000000, 0.0035781300000000, 0.0153018900000000 ] - [ 0.0390876700000000, 0.0000478500000000, 0.0174630000000000 ] - [ 0.0424770800000000, -0.0023054900000000, 0.0147734400000000 ] - [ 0.0440342100000000, 0.0011140700000000, 0.0148813200000000 ] - [ 0.0414202200000000, -0.0024480700000000, 0.0149758400000000 ] - [ 0.0408377900000000, -0.0026448100000000, 0.0131282600000000 ] - [ 0.0415618700000000, -0.0028027000000000, 0.0151447600000000 ] - [ 0.0416392900000000, -0.0025723300000000, 0.0153430100000000 ] - [ 0.0415012900000000, -0.0025838800000000, 0.0152281800000000 ] - [ -0.0392743500000000, -0.0029108300000000, -0.0161425800000000 ] - [ -0.0445619700000000, -0.0028285400000000, -0.0170390800000000 ] - [ -0.0417529600000000, -0.0017397600000000, -0.0151035300000000 ] - [ -0.0413565000000000, -0.0020435000000000, -0.0147540700000000 ] - [ -0.0413747000000000, -0.0030068100000000, -0.0151106000000000 ] - [ -0.0413790000000000, -0.0030332100000000, -0.0150532800000000 ] - [ -0.0415800600000000, -0.0023639800000000, -0.0150868800000000 ] - [ -0.0414903900000000, -0.0023953300000000, -0.0151156500000000 ] - [ -0.0416330600000000, 0.0024035500000000, -0.0153724200000000 ] - [ -0.0412878600000000, 0.0021510700000000, -0.0136127300000000 ] - [ -0.0413712200000000, 0.0030074400000000, -0.0152136000000000 ] - [ -0.0414341600000000, 0.0029925300000000, -0.0151876700000000 ] - [ -0.0444424000000000, 0.0020464600000000, -0.0167237600000000 ] - [ -0.0413202300000000, 0.0019830000000000, -0.0151714200000000 ] - [ -0.0412858800000000, 0.0035892400000000, -0.0148176900000000 ] - [ -0.0412107500000000, 0.0034709700000000, -0.0149639400000000 ] - [ -0.0047168800000000, -0.0015204900000000, 0.0002751800000000 ] - [ 0.0013881400000000, -0.0032166100000000, -0.0008691800000000 ] - [ 0.0014038600000000, -0.0037296800000000, -0.0009607900000000 ] - [ 0.0013619600000000, -0.0035028300000000, -0.0006896600000000 ] - [ 0.0013560700000000, -0.0032317600000000, -0.0005097700000000 ] - [ 0.0012439100000000, -0.0033474900000000, -0.0010241200000000 ] - [ 0.0013729700000000, -0.0034820700000000, -0.0007348000000000 ] - [ 0.0013861500000000, -0.0034799500000000, -0.0007044300000000 ] - [ -0.0011649200000000, 0.0034411300000000, 0.0011588600000000 ] - [ -0.0014081400000000, 0.0034321500000000, 0.0007047300000000 ] - [ -0.0014168000000000, 0.0033566200000000, 0.0006696700000000 ] - [ -0.0013713100000000, 0.0033554100000000, 0.0006693300000000 ] - [ -0.0020224400000000, 0.0039663700000000, 0.0007254600000000 ] - [ -0.0020710800000000, 0.0036289200000000, 0.0007270400000000 ] - [ -0.0011285900000000, 0.0031181700000000, 0.0007936700000000 ] - [ -0.0011112500000000, 0.0032426800000000, 0.0006406900000000 ] - [ -0.0010526900000000, -0.0041979900000000, 0.0004460200000000 ] - [ -0.0014398900000000, -0.0034063600000000, 0.0006060700000000 ] - [ -0.0010272600000000, -0.0031957900000000, 0.0006008900000000 ] - [ -0.0011941600000000, -0.0034714200000000, 0.0008026900000000 ] - [ -0.0015887700000000, -0.0033502800000000, 0.0007399600000000 ] - [ -0.0016365700000000, -0.0035070300000000, 0.0007226300000000 ] - [ -0.0014535000000000, -0.0031909600000000, 0.0001082600000000 ] - [ -0.0015441400000000, -0.0031518400000000, 0.0006910000000000 ] - [ 0.0015304100000000, 0.0033297800000000, -0.0006963100000000 ] - [ 0.0013675700000000, 0.0034690300000000, -0.0003611400000000 ] - [ 0.0013126500000000, 0.0033217100000000, -0.0006768800000000 ] - [ 0.0013414400000000, 0.0033960400000000, -0.0008034200000000 ] - [ 0.0012705500000000, 0.0035740200000000, -0.0006888400000000 ] - [ 0.0011244600000000, 0.0035362900000000, -0.0006155600000000 ] - [ 0.0014849800000000, 0.0032162400000000, -0.0005910400000000 ] - [ 0.0014513800000000, 0.0032593700000000, -0.0006674000000000 ] - [ -0.0212237200000000, -0.0072205200000000, -0.0020313100000000 ] - [ -0.0208906100000000, -0.0069978300000000, -0.0018932200000000 ] - [ -0.0210606400000000, -0.0081492300000000, -0.0024098000000000 ] - [ -0.0211901900000000, -0.0081651000000000, -0.0025457500000000 ] - [ -0.0214254300000000, -0.0059675300000000, -0.0026754200000000 ] - [ -0.0274477600000000, 0.0016491200000000, 0.0025930500000000 ] - [ -0.0209284300000000, -0.0085077000000000, -0.0023172000000000 ] - [ -0.0216673400000000, -0.0098423600000000, -0.0015906500000000 ] - [ 0.0208281000000000, -0.0061561400000000, 0.0018500500000000 ] - [ 0.0210253600000000, -0.0071812900000000, 0.0021786500000000 ] - [ 0.0210540500000000, -0.0082235000000000, 0.0029912600000000 ] - [ 0.0211000100000000, -0.0080378200000000, 0.0025834800000000 ] - [ 0.0196765900000000, 0.0061225300000000, -0.0081731800000000 ] - [ 0.0212864500000000, -0.0070557800000000, 0.0023631400000000 ] - [ 0.0211627000000000, -0.0092008000000000, 0.0016370600000000 ] - [ 0.0210768500000000, -0.0085453400000000, 0.0020894300000000 ] - [ 0.0222686100000000, 0.0057436200000000, 0.0016084300000000 ] - [ 0.0209508700000000, 0.0069285500000000, 0.0023317300000000 ] - [ 0.0259722900000000, 0.0259959600000000, -0.0096652100000000 ] - [ 0.0212888100000000, 0.0076470900000000, 0.0024256800000000 ] - [ 0.0212110700000000, 0.0069282900000000, 0.0025651200000000 ] - [ 0.0211293100000000, 0.0072445200000000, 0.0023875800000000 ] - [ 0.0209884000000000, 0.0079978400000000, 0.0022597600000000 ] - [ 0.0211153800000000, 0.0080322900000000, 0.0022927500000000 ] - [ -0.0205776200000000, 0.0090900100000000, -0.0023124700000000 ] - [ -0.0136843000000000, 0.0172819000000000, 0.0074037400000000 ] - [ -0.0218386100000000, 0.0065214700000000, -0.0022941300000000 ] - [ -0.0208361900000000, 0.0060580300000000, -0.0019139300000000 ] - [ -0.0207342200000000, 0.0080427500000000, -0.0018728600000000 ] - [ -0.0210566800000000, 0.0085635800000000, -0.0020745700000000 ] - [ -0.0211783600000000, 0.0071320800000000, -0.0025398900000000 ] - [ -0.0211279600000000, 0.0069382900000000, -0.0024314000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0114424700000000, 0.0977065000000000, -0.0192610600000000 ] - [ 0.0139561300000000, 0.0239688400000000, -0.0103705400000000 ] - [ 0.0139395400000000, 0.0223211300000000, -0.0102288300000000 ] - [ 0.0138605200000000, 0.0229833900000000, -0.0103338400000000 ] - [ 0.0139286300000000, 0.0240829300000000, -0.0101529500000000 ] - [ 0.0138103300000000, 0.0237624700000000, -0.0102782200000000 ] - [ 0.0138832800000000, 0.0231006900000000, -0.0102053700000000 ] - [ 0.0139131900000000, 0.0232136400000000, -0.0102759800000000 ] - [ -0.0136608200000000, 0.0233197300000000, 0.0101033500000000 ] - [ -0.0136997500000000, 0.0228587500000000, 0.0095996800000000 ] - [ -0.0141733100000000, 0.0233214400000000, 0.0105490700000000 ] - [ -0.0127530000000000, 0.0228631700000000, 0.0115096300000000 ] - [ -0.0137339200000000, 0.0233312600000000, 0.0103952500000000 ] - [ -0.0150692700000000, 0.0229233600000000, 0.0112591100000000 ] - [ -0.0142738000000000, 0.0233343600000000, 0.0100141500000000 ] - [ -0.0139530400000000, 0.0229249900000000, 0.0094361000000000 ] - [ -0.0137461700000000, -0.0235811100000000, 0.0104248000000000 ] - [ -0.0138945100000000, -0.0234188700000000, 0.0103548800000000 ] - [ -0.0138849400000000, -0.0234782200000000, 0.0103329700000000 ] - [ -0.0139157900000000, -0.0235194500000000, 0.0103901100000000 ] - [ -0.0138079000000000, -0.0235538800000000, 0.0102389300000000 ] - [ -0.0169055000000000, -0.0337259000000000, 0.0106304700000000 ] - [ -0.0138601100000000, -0.0236648000000000, 0.0102273200000000 ] - [ -0.0128549400000000, -0.0262214600000000, 0.0101695000000000 ] - [ 0.0136401900000000, -0.0212119600000000, -0.0077952800000000 ] - [ 0.0142294200000000, -0.0229662800000000, -0.0101278600000000 ] - [ 0.0138315000000000, -0.0240953100000000, -0.0103937400000000 ] - [ 0.0137302600000000, -0.0238958000000000, -0.0102830700000000 ] - [ 0.0138605900000000, -0.0212141800000000, -0.0116360100000000 ] - [ 0.0141532900000000, -0.0229655600000000, -0.0102850700000000 ] - [ 0.0140594800000000, -0.0240943900000000, -0.0102879500000000 ] - [ 0.0138418600000000, -0.0238956700000000, -0.0103466500000000 ] - [ 0.0414909700000000, 0.0026149600000000, 0.0149213400000000 ] - [ 0.0414800900000000, 0.0026044300000000, 0.0150145400000000 ] - [ 0.0414146000000000, 0.0027134300000000, 0.0150941300000000 ] - [ 0.0415918500000000, 0.0027483700000000, 0.0153109000000000 ] - [ 0.0424434600000000, 0.0016077300000000, 0.0148632000000000 ] - [ 0.0411214500000000, 0.0025390700000000, 0.0152708500000000 ] - [ 0.0386344600000000, 0.0001705800000000, 0.0122950900000000 ] - [ 0.0435989200000000, 0.0018302500000000, 0.0148556600000000 ] - [ 0.0438508700000000, -0.0054484900000000, 0.0127122600000000 ] - [ 0.0404641700000000, -0.0031086900000000, 0.0153894800000000 ] - [ 0.0388959100000000, -0.0065543200000000, 0.0152757800000000 ] - [ 0.0415346200000000, -0.0029641500000000, 0.0151866600000000 ] - [ 0.0421069800000000, -0.0027687800000000, 0.0170128500000000 ] - [ 0.0413895800000000, -0.0026111200000000, 0.0150204900000000 ] - [ 0.0413108200000000, -0.0028392600000000, 0.0148198200000000 ] - [ 0.0414453000000000, -0.0028233700000000, 0.0149360300000000 ] - [ -0.0436643700000000, -0.0024848900000000, -0.0140250700000000 ] - [ -0.0383723300000000, -0.0025718900000000, -0.0131212300000000 ] - [ -0.0411973700000000, -0.0036818000000000, -0.0150571300000000 ] - [ -0.0415905200000000, -0.0033660200000000, -0.0154057700000000 ] - [ -0.0415746600000000, -0.0024037400000000, -0.0150513500000000 ] - [ -0.0415728100000000, -0.0023800100000000, -0.0151088800000000 ] - [ -0.0413689200000000, -0.0030472600000000, -0.0150756800000000 ] - [ -0.0414586000000000, -0.0030153200000000, -0.0150475300000000 ] - [ -0.0413160200000000, 0.0030081000000000, -0.0147930100000000 ] - [ -0.0416611700000000, 0.0032590800000000, -0.0165494100000000 ] - [ -0.0415800900000000, 0.0024017200000000, -0.0149475700000000 ] - [ -0.0415150600000000, 0.0024165600000000, -0.0149719000000000 ] - [ -0.0384778100000000, 0.0033459500000000, -0.0134080700000000 ] - [ -0.0416382500000000, 0.0034306500000000, -0.0149891600000000 ] - [ -0.0416645600000000, 0.0018182800000000, -0.0153484600000000 ] - [ -0.0417374500000000, 0.0019419700000000, -0.0151991800000000 ] - [ 0.0074945700000000, -0.0053622900000000, -0.0017232500000000 ] - [ 0.0013639800000000, -0.0035846500000000, -0.0005471000000000 ] - [ 0.0013523000000000, -0.0030743900000000, -0.0004532600000000 ] - [ 0.0013920900000000, -0.0032986200000000, -0.0007274700000000 ] - [ 0.0013983900000000, -0.0035717000000000, -0.0009045900000000 ] - [ 0.0015086600000000, -0.0034533300000000, -0.0003909000000000 ] - [ 0.0013810500000000, -0.0033198200000000, -0.0006814200000000 ] - [ 0.0013663300000000, -0.0033205700000000, -0.0007122400000000 ] - [ -0.0015888100000000, 0.0033619800000000, 0.0002610100000000 ] - [ -0.0013460300000000, 0.0033698900000000, 0.0007110100000000 ] - [ -0.0013377100000000, 0.0034479000000000, 0.0007457100000000 ] - [ -0.0013815500000000, 0.0034447900000000, 0.0007471700000000 ] - [ -0.0007302400000000, 0.0028393900000000, 0.0006911300000000 ] - [ -0.0006860700000000, 0.0031777100000000, 0.0006933300000000 ] - [ -0.0016307900000000, 0.0036811000000000, 0.0006218200000000 ] - [ -0.0016467700000000, 0.0035600300000000, 0.0007760300000000 ] - [ -0.0017025300000000, -0.0026090600000000, 0.0009686900000000 ] - [ -0.0013249100000000, -0.0034140300000000, 0.0008035100000000 ] - [ -0.0017342300000000, -0.0036163700000000, 0.0008149600000000 ] - [ -0.0015667400000000, -0.0033409200000000, 0.0006121400000000 ] - [ -0.0011673300000000, -0.0034574700000000, 0.0006723500000000 ] - [ -0.0011226200000000, -0.0033025300000000, 0.0006908400000000 ] - [ -0.0013029300000000, -0.0036192600000000, 0.0013099600000000 ] - [ -0.0012083800000000, -0.0036554900000000, 0.0007234900000000 ] - [ 0.0012197400000000, 0.0034744100000000, -0.0007167000000000 ] - [ 0.0013900700000000, 0.0033369800000000, -0.0010508600000000 ] - [ 0.0014436800000000, 0.0034874500000000, -0.0007359500000000 ] - [ 0.0014181600000000, 0.0034170200000000, -0.0006114000000000 ] - [ 0.0014820900000000, 0.0032312100000000, -0.0007224900000000 ] - [ 0.0016320700000000, 0.0032709000000000, -0.0007978900000000 ] - [ 0.0012692900000000, 0.0035926000000000, -0.0008216100000000 ] - [ 0.0013084000000000, 0.0035526900000000, -0.0007473400000000 ] - [ -0.0210586200000000, -0.0079789200000000, -0.0026871200000000 ] - [ -0.0213848600000000, -0.0082130800000000, -0.0028229000000000 ] - [ -0.0212220600000000, -0.0070431600000000, -0.0023061100000000 ] - [ -0.0210942900000000, -0.0070260900000000, -0.0021704000000000 ] - [ -0.0208590500000000, -0.0092416100000000, -0.0020417300000000 ] - [ -0.0145496900000000, -0.0170000200000000, -0.0074811000000000 ] - [ -0.0213542800000000, -0.0066826500000000, -0.0024001500000000 ] - [ -0.0206161600000000, -0.0053485600000000, -0.0031244100000000 ] - [ 0.0214514000000000, -0.0090300900000000, 0.0028741700000000 ] - [ 0.0212597900000000, -0.0080140200000000, 0.0025405900000000 ] - [ 0.0212330100000000, -0.0069707300000000, 0.0017196800000000 ] - [ 0.0211869900000000, -0.0071565800000000, 0.0021316800000000 ] - [ 0.0225019900000000, -0.0208708200000000, 0.0123401600000000 ] - [ 0.0209977600000000, -0.0081358600000000, 0.0023518400000000 ] - [ 0.0211174600000000, -0.0059901400000000, 0.0030875800000000 ] - [ 0.0212057700000000, -0.0066480900000000, 0.0026290800000000 ] - [ 0.0200191900000000, 0.0094661000000000, 0.0031036900000000 ] - [ 0.0213320400000000, 0.0082746500000000, 0.0023848400000000 ] - [ 0.0159752900000000, -0.0116233200000000, 0.0149746700000000 ] - [ 0.0209980000000000, 0.0075407500000000, 0.0022928400000000 ] - [ 0.0210727200000000, 0.0082656000000000, 0.0021523800000000 ] - [ 0.0211548400000000, 0.0079537100000000, 0.0023293800000000 ] - [ 0.0212929800000000, 0.0071797400000000, 0.0024491600000000 ] - [ 0.0211705400000000, 0.0071588300000000, 0.0024241100000000 ] - [ -0.0217079600000000, 0.0061053300000000, -0.0024012400000000 ] - [ -0.0284194000000000, -0.0020535800000000, -0.0119104900000000 ] - [ -0.0204409500000000, 0.0086783300000000, -0.0024230000000000 ] - [ -0.0214528900000000, 0.0091425100000000, -0.0028084800000000 ] - [ -0.0215503200000000, 0.0071546700000000, -0.0028543500000000 ] - [ -0.0212198200000000, 0.0066461800000000, -0.0026461900000000 ] - [ -0.0211044800000000, 0.0080628700000000, -0.0021748500000000 ] - [ -0.0211561400000000, 0.0082567000000000, -0.0022846000000000 ]- atom: 1 displacement: [ -0.0013021317245672, 0.0000000000000000, 0.0099148602093966 ] forces: - [ 0.0262764700000000, 0.0319072700000000, -0.0906681300000000 ] - [ 0.0139892200000000, 0.0235464400000000, -0.0108595800000000 ] - [ 0.0139988900000000, 0.0234067000000000, -0.0106354300000000 ] - [ 0.0139009100000000, 0.0234995900000000, -0.0105853100000000 ] - [ 0.0135198700000000, 0.0233302500000000, -0.0079339400000000 ] - [ 0.0139879700000000, 0.0234369900000000, -0.0099131500000000 ] - [ 0.0138647700000000, 0.0233742300000000, -0.0100689500000000 ] - [ 0.0138418800000000, 0.0234481300000000, -0.0101070600000000 ] - [ -0.0140300000000000, 0.0237513500000000, 0.0105314100000000 ] - [ -0.0142063500000000, 0.0245160300000000, 0.0106755500000000 ] - [ -0.0142101600000000, 0.0232445400000000, 0.0105076000000000 ] - [ -0.0133901100000000, 0.0227527200000000, 0.0107808500000000 ] - [ -0.0137597700000000, 0.0232351800000000, 0.0104157400000000 ] - [ -0.0149934700000000, 0.0226240000000000, 0.0109175000000000 ] - [ -0.0137634800000000, 0.0235415900000000, 0.0104148800000000 ] - [ -0.0138339800000000, 0.0245721500000000, 0.0110723100000000 ] - [ -0.0137644800000000, -0.0235747000000000, 0.0106549900000000 ] - [ -0.0138625200000000, -0.0235223100000000, 0.0108332600000000 ] - [ -0.0139258300000000, -0.0235006300000000, 0.0105739200000000 ] - [ -0.0140914100000000, -0.0235617000000000, 0.0107707900000000 ] - [ -0.0138338800000000, -0.0233983200000000, 0.0099509400000000 ] - [ -0.0144407000000000, -0.0241961300000000, 0.0085498300000000 ] - [ -0.0139483900000000, -0.0233929900000000, 0.0097777300000000 ] - [ -0.0131672800000000, -0.0231991400000000, 0.0093328500000000 ] - [ 0.0127876800000000, -0.0248353500000000, 0.0001696200000000 ] - [ 0.0137822200000000, -0.0234896700000000, -0.0101419800000000 ] - [ 0.0139172200000000, -0.0234781000000000, -0.0103072400000000 ] - [ 0.0137946600000000, -0.0235078600000000, -0.0102339500000000 ] - [ 0.0118912500000000, -0.0209559900000000, -0.0001336000000000 ] - [ 0.0138074700000000, -0.0233417500000000, -0.0101385300000000 ] - [ 0.0138808600000000, -0.0235536700000000, -0.0103118200000000 ] - [ 0.0138503800000000, -0.0234315100000000, -0.0102265500000000 ] - [ 0.0413203500000000, 0.0030108300000000, 0.0155396400000000 ] - [ 0.0415073400000000, 0.0027880600000000, 0.0152790200000000 ] - [ 0.0414181600000000, 0.0026141900000000, 0.0154462000000000 ] - [ 0.0416249900000000, 0.0026160100000000, 0.0151261200000000 ] - [ 0.0422039600000000, 0.0016861900000000, 0.0143745800000000 ] - [ 0.0414283900000000, 0.0026739700000000, 0.0147998300000000 ] - [ 0.0427995900000000, 0.0043793700000000, 0.0149051100000000 ] - [ 0.0391904900000000, 0.0037303500000000, 0.0149118000000000 ] - [ 0.0398749000000000, -0.0007191600000000, 0.0161907100000000 ] - [ 0.0429119900000000, -0.0018643000000000, 0.0142363600000000 ] - [ 0.0392679300000000, -0.0056473100000000, 0.0152245700000000 ] - [ 0.0415122700000000, -0.0027380000000000, 0.0148872600000000 ] - [ 0.0418377500000000, -0.0027727900000000, 0.0162646700000000 ] - [ 0.0411254900000000, -0.0027913200000000, 0.0153797100000000 ] - [ 0.0416460200000000, -0.0026684400000000, 0.0152152200000000 ] - [ 0.0414420900000000, -0.0026771100000000, 0.0152545100000000 ] - [ -0.0454290700000000, -0.0039934000000000, -0.0144487600000000 ] - [ -0.0389525800000000, -0.0037265700000000, -0.0160925000000000 ] - [ -0.0416462100000000, -0.0028654300000000, -0.0152577100000000 ] - [ -0.0415285200000000, -0.0027036000000000, -0.0152513200000000 ] - [ -0.0413355100000000, -0.0026133000000000, -0.0149289100000000 ] - [ -0.0416714700000000, -0.0026117600000000, -0.0147744500000000 ] - [ -0.0414449400000000, -0.0028190900000000, -0.0148805100000000 ] - [ -0.0415503800000000, -0.0026884800000000, -0.0149366100000000 ] - [ -0.0417392000000000, 0.0028031500000000, -0.0148775200000000 ] - [ -0.0412162000000000, 0.0024571700000000, -0.0140946100000000 ] - [ -0.0415391000000000, 0.0026094700000000, -0.0148623100000000 ] - [ -0.0414652500000000, 0.0026684100000000, -0.0149640800000000 ] - [ -0.0385863100000000, 0.0025415700000000, -0.0137391400000000 ] - [ -0.0430728800000000, 0.0020858800000000, -0.0148699000000000 ] - [ -0.0413330900000000, 0.0028869400000000, -0.0151900500000000 ] - [ -0.0414833100000000, 0.0028458700000000, -0.0152056000000000 ] - [ -0.0070929100000000, -0.0020534400000000, 0.0012223800000000 ] - [ 0.0014801000000000, -0.0035088300000000, -0.0004716100000000 ] - [ 0.0013679800000000, -0.0031894300000000, -0.0005104800000000 ] - [ 0.0013718500000000, -0.0033880100000000, -0.0006458700000000 ] - [ 0.0014301300000000, -0.0035219800000000, -0.0008923700000000 ] - [ 0.0013119200000000, -0.0033992000000000, -0.0009936300000000 ] - [ 0.0013911700000000, -0.0034308100000000, -0.0007875400000000 ] - [ 0.0013855000000000, -0.0034212200000000, -0.0007787900000000 ] - [ -0.0014937600000000, 0.0033680700000000, 0.0003532600000000 ] - [ -0.0013969700000000, 0.0033386500000000, 0.0005850400000000 ] - [ -0.0013215600000000, 0.0034621100000000, 0.0006289300000000 ] - [ -0.0013069300000000, 0.0033408900000000, 0.0006568300000000 ] - [ -0.0013125400000000, 0.0035437700000000, 0.0010348300000000 ] - [ -0.0011310300000000, 0.0036449900000000, 0.0009039900000000 ] - [ -0.0012971300000000, 0.0033535700000000, 0.0011706000000000 ] - [ -0.0015338500000000, 0.0033352000000000, 0.0008012000000000 ] - [ -0.0012749900000000, -0.0038363800000000, 0.0004522900000000 ] - [ -0.0011574200000000, -0.0030814800000000, 0.0008084500000000 ] - [ -0.0014259000000000, -0.0033866800000000, 0.0006142700000000 ] - [ -0.0015159200000000, -0.0034026600000000, 0.0007206500000000 ] - [ -0.0011640700000000, -0.0034634900000000, 0.0007569900000000 ] - [ -0.0011371700000000, -0.0033303400000000, 0.0007349100000000 ] - [ -0.0012539800000000, -0.0032832900000000, 0.0007058500000000 ] - [ -0.0014324000000000, -0.0032582000000000, 0.0006865300000000 ] - [ 0.0018274500000000, 0.0037866700000000, -0.0008136800000000 ] - [ 0.0015814400000000, 0.0034360100000000, -0.0005250000000000 ] - [ 0.0014053200000000, 0.0033839800000000, -0.0007472700000000 ] - [ 0.0014081800000000, 0.0033859400000000, -0.0006811200000000 ] - [ 0.0017244200000000, 0.0035932800000000, 0.0003662100000000 ] - [ 0.0012497000000000, 0.0033137800000000, -0.0007074700000000 ] - [ 0.0013652200000000, 0.0035074600000000, -0.0007737500000000 ] - [ 0.0013441400000000, 0.0033652400000000, -0.0007178900000000 ] - [ -0.0210181600000000, -0.0075845900000000, -0.0030178300000000 ] - [ -0.0220892500000000, -0.0066042000000000, -0.0038619700000000 ] - [ -0.0210423200000000, -0.0076747300000000, -0.0027271000000000 ] - [ -0.0211592100000000, -0.0077845300000000, -0.0028058900000000 ] - [ -0.0215334300000000, -0.0078133900000000, -0.0012444800000000 ] - [ -0.0278221500000000, -0.0026525800000000, 0.0066148500000000 ] - [ -0.0214492100000000, -0.0074209600000000, -0.0020019500000000 ] - [ -0.0209846100000000, -0.0072979900000000, -0.0020065900000000 ] - [ 0.0218185700000000, -0.0090988600000000, 0.0006890500000000 ] - [ 0.0210572800000000, -0.0077308700000000, 0.0018734100000000 ] - [ 0.0211427100000000, -0.0073229500000000, 0.0017701500000000 ] - [ 0.0212616400000000, -0.0074404000000000, 0.0021525500000000 ] - [ 0.0228551900000000, -0.0183317500000000, 0.0164056000000000 ] - [ 0.0212463800000000, -0.0072887700000000, 0.0027826800000000 ] - [ 0.0210208400000000, -0.0081664300000000, 0.0025948200000000 ] - [ 0.0213373600000000, -0.0081280100000000, 0.0023738000000000 ] - [ 0.0208130300000000, 0.0074187900000000, 0.0032034100000000 ] - [ 0.0210813500000000, 0.0072328700000000, 0.0027777600000000 ] - [ 0.0160378100000000, -0.0029867300000000, 0.0143424100000000 ] - [ 0.0213667200000000, 0.0080739900000000, 0.0030274500000000 ] - [ 0.0211054300000000, 0.0079221600000000, 0.0017924900000000 ] - [ 0.0211572200000000, 0.0077266600000000, 0.0020206000000000 ] - [ 0.0207873300000000, 0.0064355400000000, 0.0008213100000000 ] - [ 0.0212414500000000, 0.0075180100000000, 0.0019042900000000 ] - [ -0.0206581100000000, 0.0070900900000000, -0.0021523300000000 ] - [ -0.0108942600000000, 0.0152523300000000, 0.0172769500000000 ] - [ -0.0204931500000000, 0.0079221700000000, -0.0021822600000000 ] - [ -0.0213251600000000, 0.0078847900000000, -0.0019353300000000 ] - [ -0.0214039300000000, 0.0076179200000000, -0.0030419500000000 ] - [ -0.0196647300000000, 0.0084145400000000, -0.0037216900000000 ] - [ -0.0211658500000000, 0.0075918700000000, -0.0025457700000000 ] - [ -0.0210103800000000, 0.0072771300000000, -0.0026610300000000 ]- atom: 1 displacement: [ 0.0013021317245672, 0.0000000000000000, -0.0099148602093966 ] forces: - [ 0.0010985400000000, 0.0148411600000000, 0.0701430200000000 ] - [ 0.0137755800000000, 0.0233914600000000, -0.0097402100000000 ] - [ 0.0137680100000000, 0.0235353500000000, -0.0099680100000000 ] - [ 0.0138650200000000, 0.0234416000000000, -0.0100168400000000 ] - [ 0.0142460000000000, 0.0236117600000000, -0.0126699900000000 ] - [ 0.0137743500000000, 0.0235027900000000, -0.0106906600000000 ] - [ 0.0138957400000000, 0.0235663800000000, -0.0105333600000000 ] - [ 0.0139236200000000, 0.0234919500000000, -0.0104968400000000 ] - [ -0.0137318500000000, 0.0231877400000000, 0.0100705200000000 ] - [ -0.0135562200000000, 0.0224249900000000, 0.0099252400000000 ] - [ -0.0135525500000000, 0.0236960700000000, 0.0100931700000000 ] - [ -0.0143837600000000, 0.0241898500000000, 0.0098142300000000 ] - [ -0.0140042700000000, 0.0237029400000000, 0.0101886800000000 ] - [ -0.0127651600000000, 0.0243203700000000, 0.0096807100000000 ] - [ -0.0139988200000000, 0.0233980300000000, 0.0101900200000000 ] - [ -0.0139328500000000, 0.0223642200000000, 0.0095297500000000 ] - [ -0.0139976100000000, -0.0233668600000000, 0.0099480800000000 ] - [ -0.0139021300000000, -0.0234142300000000, 0.0097680200000000 ] - [ -0.0138382500000000, -0.0234393100000000, 0.0100289900000000 ] - [ -0.0136725100000000, -0.0233801000000000, 0.0098321500000000 ] - [ -0.0139288700000000, -0.0235420100000000, 0.0106535400000000 ] - [ -0.0133334600000000, -0.0227480900000000, 0.0120575700000000 ] - [ -0.0138155300000000, -0.0235464500000000, 0.0108249400000000 ] - [ -0.0146080900000000, -0.0237212900000000, 0.0112733300000000 ] - [ 0.0149518100000000, -0.0221372200000000, -0.0205954900000000 ] - [ 0.0139769400000000, -0.0234522800000000, -0.0104625000000000 ] - [ 0.0138481700000000, -0.0234611300000000, -0.0102944800000000 ] - [ 0.0139684700000000, -0.0234312400000000, -0.0103690600000000 ] - [ 0.0159155600000000, -0.0260264100000000, -0.0206545000000000 ] - [ 0.0139631200000000, -0.0235974300000000, -0.0104641400000000 ] - [ 0.0138830600000000, -0.0233837500000000, -0.0102901900000000 ] - [ 0.0139148300000000, -0.0235074100000000, -0.0103759200000000 ] - [ 0.0416293700000000, 0.0023998900000000, 0.0146187600000000 ] - [ 0.0414428900000000, 0.0026248000000000, 0.0148798900000000 ] - [ 0.0415313500000000, 0.0027994900000000, 0.0147091800000000 ] - [ 0.0413277000000000, 0.0027973200000000, 0.0150319200000000 ] - [ 0.0407380700000000, 0.0037355400000000, 0.0157915300000000 ] - [ 0.0415220900000000, 0.0027408800000000, 0.0153616400000000 ] - [ 0.0401481800000000, 0.0010312900000000, 0.0152627600000000 ] - [ 0.0437738600000000, 0.0016738200000000, 0.0152523600000000 ] - [ 0.0430647700000000, -0.0046846700000000, 0.0139747600000000 ] - [ 0.0400540900000000, -0.0035431400000000, 0.0159177700000000 ] - [ 0.0436708900000000, 0.0002321800000000, 0.0149372600000000 ] - [ 0.0414363200000000, -0.0026735100000000, 0.0152743200000000 ] - [ 0.0411131900000000, -0.0026414900000000, 0.0138941200000000 ] - [ 0.0418282600000000, -0.0026211900000000, 0.0147771000000000 ] - [ 0.0413013800000000, -0.0027482300000000, 0.0149448300000000 ] - [ 0.0415078600000000, -0.0027352900000000, 0.0149044900000000 ] - [ -0.0375247100000000, -0.0014331500000000, -0.0157163700000000 ] - [ -0.0440114100000000, -0.0016794900000000, -0.0140754100000000 ] - [ -0.0413052800000000, -0.0025454300000000, -0.0149032500000000 ] - [ -0.0414223200000000, -0.0027072200000000, -0.0149055800000000 ] - [ -0.0416167100000000, -0.0027985400000000, -0.0152320200000000 ] - [ -0.0412739100000000, -0.0028003200000000, -0.0153907400000000 ] - [ -0.0415037000000000, -0.0025907200000000, -0.0152810100000000 ] - [ -0.0413996800000000, -0.0027230100000000, -0.0152224700000000 ] - [ -0.0412139700000000, 0.0026104600000000, -0.0152848100000000 ] - [ -0.0417347100000000, 0.0029563100000000, -0.0160748400000000 ] - [ -0.0414108900000000, 0.0028027300000000, -0.0152923700000000 ] - [ -0.0414842900000000, 0.0027438900000000, -0.0151974000000000 ] - [ -0.0443607800000000, 0.0028651200000000, -0.0163939400000000 ] - [ -0.0398662700000000, 0.0033292800000000, -0.0152880100000000 ] - [ -0.0416164700000000, 0.0025308200000000, -0.0149683600000000 ] - [ -0.0414687500000000, 0.0025681600000000, -0.0149537300000000 ] - [ 0.0097891000000000, -0.0047047300000000, -0.0027173400000000 ] - [ 0.0012697800000000, -0.0032861500000000, -0.0009435200000000 ] - [ 0.0013861000000000, -0.0036126800000000, -0.0009055600000000 ] - [ 0.0013788500000000, -0.0034080100000000, -0.0007704500000000 ] - [ 0.0013262600000000, -0.0032764100000000, -0.0005210100000000 ] - [ 0.0014378800000000, -0.0033970300000000, -0.0004195900000000 ] - [ 0.0013644500000000, -0.0033678500000000, -0.0006276100000000 ] - [ 0.0013674100000000, -0.0033771300000000, -0.0006359300000000 ] - [ -0.0012599200000000, 0.0034276300000000, 0.0010635800000000 ] - [ -0.0013556800000000, 0.0034585300000000, 0.0008310700000000 ] - [ -0.0014365900000000, 0.0033387200000000, 0.0007876000000000 ] - [ -0.0014459000000000, 0.0034584600000000, 0.0007590500000000 ] - [ -0.0014352800000000, 0.0032522200000000, 0.0003820700000000 ] - [ -0.0016153400000000, 0.0031504900000000, 0.0005084700000000 ] - [ -0.0014523300000000, 0.0034400700000000, 0.0002473100000000 ] - [ -0.0012187000000000, 0.0034626100000000, 0.0006114700000000 ] - [ -0.0014788500000000, -0.0029685200000000, 0.0009619800000000 ] - [ -0.0015957200000000, -0.0037210700000000, 0.0006049200000000 ] - [ -0.0013295100000000, -0.0034226600000000, 0.0007987300000000 ] - [ -0.0012346200000000, -0.0034002700000000, 0.0006910600000000 ] - [ -0.0015908200000000, -0.0033379300000000, 0.0006553600000000 ] - [ -0.0016197100000000, -0.0034752500000000, 0.0006774600000000 ] - [ -0.0015019500000000, -0.0035181300000000, 0.0007051400000000 ] - [ -0.0013209700000000, -0.0035434800000000, 0.0007263200000000 ] - [ 0.0009285700000000, 0.0030243100000000, -0.0005934500000000 ] - [ 0.0011711400000000, 0.0033692700000000, -0.0008820000000000 ] - [ 0.0013485100000000, 0.0034203900000000, -0.0006643700000000 ] - [ 0.0013446600000000, 0.0034157900000000, -0.0007316800000000 ] - [ 0.0010208600000000, 0.0032070500000000, -0.0017954200000000 ] - [ 0.0015036100000000, 0.0034915200000000, -0.0007051800000000 ] - [ 0.0013881800000000, 0.0032954800000000, -0.0006364500000000 ] - [ 0.0014132900000000, 0.0034395300000000, -0.0006957700000000 ] - [ -0.0212672600000000, -0.0076128500000000, -0.0016967300000000 ] - [ -0.0202088700000000, -0.0085793700000000, -0.0008515000000000 ] - [ -0.0212447600000000, -0.0075197100000000, -0.0019890200000000 ] - [ -0.0211269000000000, -0.0074143700000000, -0.0019110400000000 ] - [ -0.0207575700000000, -0.0073823200000000, -0.0034750300000000 ] - [ -0.0141734100000000, -0.0127454300000000, -0.0114449700000000 ] - [ -0.0208356200000000, -0.0077777000000000, -0.0027167600000000 ] - [ -0.0212992800000000, -0.0079037100000000, -0.0027126400000000 ] - [ 0.0204757200000000, -0.0061092000000000, 0.0040287600000000 ] - [ 0.0212272700000000, -0.0074642200000000, 0.0028423000000000 ] - [ 0.0211446200000000, -0.0078733100000000, 0.0029480900000000 ] - [ 0.0210262600000000, -0.0077553600000000, 0.0025668200000000 ] - [ 0.0193234500000000, 0.0036306200000000, -0.0120659700000000 ] - [ 0.0210353900000000, -0.0079073900000000, 0.0019313700000000 ] - [ 0.0212635800000000, -0.0070364400000000, 0.0021157900000000 ] - [ 0.0209478800000000, -0.0070666700000000, 0.0023427100000000 ] - [ 0.0214753800000000, 0.0077736000000000, 0.0015138700000000 ] - [ 0.0212011800000000, 0.0079605900000000, 0.0019393300000000 ] - [ 0.0261413500000000, 0.0177886800000000, -0.0094996500000000 ] - [ 0.0209229300000000, 0.0071200700000000, 0.0016878500000000 ] - [ 0.0211852500000000, 0.0072697000000000, 0.0029260700000000 ] - [ 0.0211280400000000, 0.0074677900000000, 0.0026974600000000 ] - [ 0.0215051100000000, 0.0087786900000000, 0.0038951300000000 ] - [ 0.0210441000000000, 0.0076788700000000, 0.0028115500000000 ] - [ -0.0216349500000000, 0.0081109400000000, -0.0025594000000000 ] - [ -0.0309958000000000, 0.0002498500000000, -0.0216286700000000 ] - [ -0.0217936900000000, 0.0072734000000000, -0.0025338600000000 ] - [ -0.0209595300000000, 0.0073058500000000, -0.0027781500000000 ] - [ -0.0208865100000000, 0.0075793000000000, -0.0016811600000000 ] - [ -0.0226384700000000, 0.0067748100000000, -0.0009914000000000 ] - [ -0.0211198400000000, 0.0076034500000000, -0.0021724800000000 ] - [ -0.0212751300000000, 0.0079190900000000, -0.0020571300000000 ]- atom: 33 displacement: [ 0.0099999974717060, 0.0000000000000000, 0.0000071109685146 ] forces: - [ 0.0138781300000000, 0.0234540600000000, -0.0104606900000000 ] - [ 0.0140137300000000, 0.0234646100000000, -0.0102552300000000 ] - [ 0.0138593100000000, 0.0235305700000000, -0.0103657600000000 ] - [ 0.0138330400000000, 0.0233529700000000, -0.0101627300000000 ] - [ 0.0138779800000000, 0.0225019200000000, -0.0095656900000000 ] - [ 0.0139929100000000, 0.0238233700000000, -0.0103377300000000 ] - [ 0.0148561800000000, 0.0263045000000000, -0.0088328500000000 ] - [ 0.0161828700000000, 0.0213657700000000, -0.0122965100000000 ] - [ -0.0066274700000000, 0.0264338300000000, 0.0141508800000000 ] - [ -0.0116779600000000, 0.0233040800000000, 0.0089648400000000 ] - [ -0.0138948200000000, 0.0232797700000000, 0.0104467100000000 ] - [ -0.0137822000000000, 0.0232068400000000, 0.0103100900000000 ] - [ -0.0139491400000000, 0.0236282100000000, 0.0100328900000000 ] - [ -0.0135647900000000, 0.0232815500000000, 0.0106068700000000 ] - [ -0.0139031300000000, 0.0233651900000000, 0.0102378800000000 ] - [ -0.0138608400000000, 0.0234297800000000, 0.0103176600000000 ] - [ -0.0076387600000000, -0.0212916700000000, 0.0071598600000000 ] - [ -0.0084384200000000, -0.0265878700000000, 0.0135918000000000 ] - [ -0.0138063400000000, -0.0237454400000000, 0.0101422000000000 ] - [ -0.0137979500000000, -0.0233514200000000, 0.0102616800000000 ] - [ -0.0140412000000000, -0.0233704000000000, 0.0104265900000000 ] - [ -0.0137804800000000, -0.0233731800000000, 0.0101164700000000 ] - [ -0.0138696600000000, -0.0235750000000000, 0.0103362500000000 ] - [ -0.0138177000000000, -0.0234853300000000, 0.0102375200000000 ] - [ 0.0147372300000000, -0.0260397800000000, -0.0124147400000000 ] - [ 0.0138959200000000, -0.0234118800000000, -0.0102655800000000 ] - [ 0.0157600900000000, -0.0210801100000000, -0.0116744700000000 ] - [ 0.0144386600000000, -0.0244726800000000, -0.0087993500000000 ] - [ 0.0137786500000000, -0.0236337400000000, -0.0101444500000000 ] - [ 0.0140018600000000, -0.0234988400000000, -0.0103218600000000 ] - [ 0.0138120800000000, -0.0228311200000000, -0.0099477900000000 ] - [ 0.0138725900000000, -0.0235547900000000, -0.0106579500000000 ] - [ -0.0258252700000000, 0.0101067100000000, 0.0119943800000000 ] - [ 0.0423500600000000, 0.0025495600000000, 0.0150842600000000 ] - [ 0.0411043500000000, 0.0026639300000000, 0.0149667100000000 ] - [ 0.0417559100000000, 0.0025249000000000, 0.0150778500000000 ] - [ 0.0411682400000000, 0.0028823300000000, 0.0149713300000000 ] - [ 0.0416009800000000, 0.0027824300000000, 0.0153065200000000 ] - [ 0.0413790500000000, 0.0027061500000000, 0.0149562600000000 ] - [ 0.0415954200000000, 0.0026325700000000, 0.0150408600000000 ] - [ 0.0411272300000000, -0.0029852500000000, 0.0141999800000000 ] - [ 0.0424133100000000, -0.0024537400000000, 0.0153234900000000 ] - [ 0.0412260400000000, -0.0028261300000000, 0.0150235600000000 ] - [ 0.0417191900000000, -0.0027586500000000, 0.0151929100000000 ] - [ 0.0411307400000000, -0.0025776000000000, 0.0153769700000000 ] - [ 0.0424145700000000, -0.0026039400000000, 0.0155520300000000 ] - [ 0.0412260200000000, -0.0029709300000000, 0.0149281100000000 ] - [ 0.0417186100000000, -0.0028099300000000, 0.0149491700000000 ] - [ -0.0417213100000000, -0.0025150200000000, -0.0149606900000000 ] - [ -0.0411943600000000, -0.0028727100000000, -0.0151130500000000 ] - [ -0.0415168800000000, -0.0024160900000000, -0.0137582600000000 ] - [ -0.0412434500000000, -0.0027512600000000, -0.0150269600000000 ] - [ -0.0416303100000000, -0.0026823100000000, -0.0151174600000000 ] - [ -0.0411526900000000, -0.0028376900000000, -0.0150540200000000 ] - [ -0.0418944600000000, -0.0032276300000000, -0.0169679800000000 ] - [ -0.0409681600000000, -0.0026446600000000, -0.0150058500000000 ] - [ -0.0419803700000000, 0.0046199400000000, -0.0140997500000000 ] - [ -0.0410782200000000, 0.0027801000000000, -0.0150436800000000 ] - [ -0.0419744600000000, 0.0003754300000000, -0.0146902600000000 ] - [ -0.0410780400000000, 0.0028454200000000, -0.0149813700000000 ] - [ -0.0415257500000000, 0.0026993600000000, -0.0151878800000000 ] - [ -0.0413720600000000, 0.0027135000000000, -0.0148610100000000 ] - [ -0.0415242300000000, 0.0025199800000000, -0.0152181400000000 ] - [ -0.0413716700000000, 0.0027186800000000, -0.0149893200000000 ] - [ 0.0013607800000000, -0.0033159900000000, -0.0005681600000000 ] - [ 0.0013812900000000, -0.0034489100000000, -0.0008054800000000 ] - [ 0.0013466000000000, -0.0032707600000000, -0.0006076500000000 ] - [ 0.0013815100000000, -0.0034427900000000, -0.0007093800000000 ] - [ 0.0014825100000000, -0.0034723500000000, -0.0005589000000000 ] - [ 0.0013882700000000, -0.0033838500000000, -0.0007667200000000 ] - [ 0.0014338900000000, -0.0035811200000000, -0.0006508000000000 ] - [ 0.0010660800000000, -0.0034498100000000, -0.0007686000000000 ] - [ 0.0095877900000000, 0.0140104300000000, -0.0080578000000000 ] - [ -0.0018003300000000, 0.0032867300000000, 0.0009736300000000 ] - [ -0.0014052200000000, 0.0035482900000000, 0.0008607800000000 ] - [ -0.0013779100000000, 0.0033616500000000, 0.0006877900000000 ] - [ -0.0013790500000000, 0.0034267500000000, 0.0009080600000000 ] - [ -0.0013798800000000, 0.0034282800000000, 0.0006310700000000 ] - [ -0.0013963300000000, 0.0034153800000000, 0.0007577600000000 ] - [ -0.0013832200000000, 0.0033964500000000, 0.0006682800000000 ] - [ -0.0002407100000000, -0.0021654100000000, 0.0071080000000000 ] - [ -0.0016594900000000, -0.0034763900000000, 0.0006585000000000 ] - [ -0.0014128700000000, -0.0034132300000000, 0.0006509800000000 ] - [ -0.0013930600000000, -0.0033815200000000, 0.0006923600000000 ] - [ -0.0013639200000000, -0.0035928600000000, 0.0008852400000000 ] - [ -0.0014546600000000, -0.0034094600000000, 0.0005876800000000 ] - [ -0.0013912000000000, -0.0034102200000000, 0.0007071200000000 ] - [ -0.0013972700000000, -0.0033142000000000, 0.0007222700000000 ] - [ 0.0016314800000000, 0.0035070500000000, -0.0007835000000000 ] - [ 0.0013663400000000, 0.0035007300000000, -0.0006862100000000 ] - [ 0.0010339600000000, -0.0000645900000000, 0.0010167200000000 ] - [ 0.0012270300000000, 0.0033559800000000, -0.0008043800000000 ] - [ 0.0013761700000000, 0.0034466000000000, -0.0007390500000000 ] - [ 0.0013755800000000, 0.0034092800000000, -0.0007305200000000 ] - [ 0.0015182800000000, 0.0033998700000000, -0.0004663000000000 ] - [ 0.0013249000000000, 0.0033873000000000, -0.0007411900000000 ] - [ -0.0210693800000000, -0.0074097200000000, -0.0023084700000000 ] - [ -0.0216774400000000, -0.0072272600000000, -0.0025983000000000 ] - [ 0.0000673500000000, -0.0119487300000000, -0.0026831900000000 ] - [ -0.0248899800000000, -0.0096965400000000, -0.0022370700000000 ] - [ -0.0210811600000000, -0.0074948100000000, -0.0023117200000000 ] - [ -0.0213159600000000, -0.0074962600000000, -0.0023257100000000 ] - [ -0.0208088600000000, -0.0077596200000000, -0.0023302800000000 ] - [ -0.0213130400000000, -0.0078023500000000, -0.0025189300000000 ] - [ 0.0296724000000000, -0.0163020000000000, 0.0021649400000000 ] - [ 0.0196297300000000, -0.0089394000000000, 0.0024698800000000 ] - [ 0.0219235800000000, -0.0079843600000000, 0.0025170800000000 ] - [ 0.0206645600000000, -0.0066479300000000, 0.0020935500000000 ] - [ 0.0213243000000000, -0.0076935300000000, 0.0022878100000000 ] - [ 0.0209117300000000, -0.0076867700000000, 0.0021910400000000 ] - [ 0.0213115800000000, -0.0077063600000000, 0.0023888000000000 ] - [ 0.0210116600000000, -0.0073851700000000, 0.0024111500000000 ] - [ 0.0216309100000000, 0.0070597200000000, 0.0028686400000000 ] - [ 0.0204259600000000, 0.0079812700000000, 0.0012147100000000 ] - [ 0.0214944900000000, 0.0080297500000000, 0.0028775500000000 ] - [ 0.0209990200000000, 0.0076989900000000, 0.0022603700000000 ] - [ 0.0238118100000000, 0.0073037700000000, 0.0038212700000000 ] - [ 0.0198162000000000, 0.0075143200000000, 0.0034636800000000 ] - [ 0.0214930300000000, 0.0081599500000000, 0.0022891700000000 ] - [ 0.0208943700000000, 0.0077336100000000, 0.0024694000000000 ] - [ -0.0203942800000000, 0.0066788900000000, -0.0029198900000000 ] - [ -0.0219094900000000, 0.0078086500000000, -0.0017462900000000 ] - [ -0.0206542200000000, 0.0080107800000000, -0.0028877100000000 ] - [ -0.0216329900000000, 0.0075179200000000, -0.0022815400000000 ] - [ -0.0207013600000000, 0.0067021700000000, -0.0014897100000000 ] - [ -0.0212802300000000, 0.0084469900000000, -0.0033384900000000 ] - [ -0.0207755800000000, 0.0081450200000000, -0.0019157200000000 ] - [ -0.0216444200000000, 0.0074905100000000, -0.0026731500000000 ]- atom: 33 displacement: [ -0.0099999974717060, 0.0000000000000000, -0.0000071109685146 ] forces: - [ 0.0138857800000000, 0.0234880400000000, -0.0101431800000000 ] - [ 0.0137546500000000, 0.0234761700000000, -0.0103484900000000 ] - [ 0.0139057200000000, 0.0234099300000000, -0.0102384300000000 ] - [ 0.0139372700000000, 0.0235890500000000, -0.0104430600000000 ] - [ 0.0138875400000000, 0.0244391900000000, -0.0110373700000000 ] - [ 0.0137758700000000, 0.0231157600000000, -0.0102656300000000 ] - [ 0.0129102500000000, 0.0206607400000000, -0.0117578300000000 ] - [ 0.0115472200000000, 0.0256081900000000, -0.0082771700000000 ] - [ -0.0212174800000000, 0.0204677100000000, 0.0064024600000000 ] - [ -0.0160542800000000, 0.0236252400000000, 0.0116172300000000 ] - [ -0.0138693300000000, 0.0236601300000000, 0.0101581500000000 ] - [ -0.0139851800000000, 0.0237356100000000, 0.0102929300000000 ] - [ -0.0138159900000000, 0.0233115800000000, 0.0105733700000000 ] - [ -0.0142037900000000, 0.0236588700000000, 0.0099927700000000 ] - [ -0.0138617300000000, 0.0235764500000000, 0.0103664400000000 ] - [ -0.0139048100000000, 0.0235127500000000, 0.0102865700000000 ] - [ -0.0201844900000000, -0.0256805100000000, 0.0134771100000000 ] - [ -0.0192796600000000, -0.0203973600000000, 0.0070609900000000 ] - [ -0.0139552500000000, -0.0231925200000000, 0.0104601900000000 ] - [ -0.0139695700000000, -0.0235879000000000, 0.0103426600000000 ] - [ -0.0137225700000000, -0.0235727800000000, 0.0101774300000000 ] - [ -0.0139893400000000, -0.0235685600000000, 0.0104832500000000 ] - [ -0.0138949400000000, -0.0233654300000000, 0.0102677400000000 ] - [ -0.0139499700000000, -0.0234545800000000, 0.0103652600000000 ] - [ 0.0130270700000000, -0.0209056600000000, -0.0081915500000000 ] - [ 0.0138726900000000, -0.0235304000000000, -0.0103380300000000 ] - [ 0.0120196600000000, -0.0258408600000000, -0.0089450300000000 ] - [ 0.0133237900000000, -0.0224622800000000, -0.0118208200000000 ] - [ 0.0139870800000000, -0.0233076400000000, -0.0104592300000000 ] - [ 0.0137668800000000, -0.0234417400000000, -0.0102824600000000 ] - [ 0.0139554100000000, -0.0241063800000000, -0.0106554200000000 ] - [ 0.0138972900000000, -0.0233858900000000, -0.0099416900000000 ] - [ 0.1098636200000000, -0.0043809000000000, 0.0178548900000000 ] - [ 0.0406076100000000, 0.0028608000000000, 0.0150747500000000 ] - [ 0.0418453800000000, 0.0027530500000000, 0.0151919600000000 ] - [ 0.0411963700000000, 0.0028913700000000, 0.0150836700000000 ] - [ 0.0417857900000000, 0.0025300000000000, 0.0151907100000000 ] - [ 0.0413522500000000, 0.0026301300000000, 0.0148541700000000 ] - [ 0.0415727000000000, 0.0027069400000000, 0.0152041600000000 ] - [ 0.0413570000000000, 0.0027801400000000, 0.0151195900000000 ] - [ 0.0418234700000000, -0.0024096400000000, 0.0159870200000000 ] - [ 0.0405385200000000, -0.0029632000000000, 0.0148327400000000 ] - [ 0.0417272200000000, -0.0025871000000000, 0.0151344200000000 ] - [ 0.0412347300000000, -0.0026536600000000, 0.0149667900000000 ] - [ 0.0418284700000000, -0.0028269400000000, 0.0147688700000000 ] - [ 0.0405406800000000, -0.0028115400000000, 0.0146121900000000 ] - [ 0.0417272700000000, -0.0024414600000000, 0.0152336400000000 ] - [ 0.0412327400000000, -0.0025987500000000, 0.0152146100000000 ] - [ -0.0412309200000000, -0.0028956400000000, -0.0151952200000000 ] - [ -0.0417574400000000, -0.0025412100000000, -0.0150468500000000 ] - [ -0.0414307900000000, -0.0030059800000000, -0.0163800400000000 ] - [ -0.0417113700000000, -0.0026618300000000, -0.0151345100000000 ] - [ -0.0413242300000000, -0.0027299200000000, -0.0150445600000000 ] - [ -0.0418002000000000, -0.0025765200000000, -0.0151074700000000 ] - [ -0.0410478800000000, -0.0021971200000000, -0.0131910500000000 ] - [ -0.0419869600000000, -0.0027690300000000, -0.0151527800000000 ] - [ -0.0409588900000000, 0.0008188400000000, -0.0160522600000000 ] - [ -0.0418764500000000, 0.0026312400000000, -0.0151161300000000 ] - [ -0.0409533300000000, 0.0050220500000000, -0.0154709600000000 ] - [ -0.0418768400000000, 0.0025686400000000, -0.0151797400000000 ] - [ -0.0414286600000000, 0.0027185100000000, -0.0149710100000000 ] - [ -0.0415819100000000, 0.0026999700000000, -0.0152997500000000 ] - [ -0.0414269400000000, 0.0028928300000000, -0.0149409800000000 ] - [ -0.0415812400000000, 0.0026953800000000, -0.0151706200000000 ] - [ 0.0013956300000000, -0.0034863000000000, -0.0008497000000000 ] - [ 0.0013729800000000, -0.0033476200000000, -0.0006078300000000 ] - [ 0.0014093300000000, -0.0035249200000000, -0.0008065500000000 ] - [ 0.0013733000000000, -0.0033530100000000, -0.0007065400000000 ] - [ 0.0012783500000000, -0.0033298100000000, -0.0008518700000000 ] - [ 0.0013664800000000, -0.0034132000000000, -0.0006478500000000 ] - [ 0.0013250500000000, -0.0032174700000000, -0.0007659500000000 ] - [ 0.0016945800000000, -0.0033463100000000, -0.0006440200000000 ] - [ -0.0124824100000000, -0.0076450600000000, 0.0097542000000000 ] - [ -0.0009535300000000, 0.0035077400000000, 0.0004448100000000 ] - [ -0.0013496900000000, 0.0032491400000000, 0.0005543600000000 ] - [ -0.0013769700000000, 0.0034354500000000, 0.0007270100000000 ] - [ -0.0013776900000000, 0.0033701500000000, 0.0005051800000000 ] - [ -0.0013745800000000, 0.0033700100000000, 0.0007839600000000 ] - [ -0.0013585600000000, 0.0033811000000000, 0.0006573200000000 ] - [ -0.0013729100000000, 0.0034016500000000, 0.0007462700000000 ] - [ -0.0024883200000000, -0.0046422900000000, -0.0058023100000000 ] - [ -0.0011000600000000, -0.0033303000000000, 0.0007523400000000 ] - [ -0.0013444000000000, -0.0033895300000000, 0.0007593200000000 ] - [ -0.0013639000000000, -0.0034232500000000, 0.0007184300000000 ] - [ -0.0013978500000000, -0.0032135100000000, 0.0005280100000000 ] - [ -0.0013037700000000, -0.0033986600000000, 0.0008229100000000 ] - [ -0.0013671000000000, -0.0033951000000000, 0.0007047100000000 ] - [ -0.0013587900000000, -0.0034917000000000, 0.0006885400000000 ] - [ 0.0011307000000000, 0.0032953400000000, -0.0006285700000000 ] - [ 0.0013911200000000, 0.0033043000000000, -0.0007246900000000 ] - [ 0.0017471800000000, 0.0068215900000000, -0.0023983100000000 ] - [ 0.0015331500000000, 0.0034488600000000, -0.0006061000000000 ] - [ 0.0013821200000000, 0.0033574600000000, -0.0006718700000000 ] - [ 0.0013795800000000, 0.0033940200000000, -0.0006807600000000 ] - [ 0.0012408800000000, 0.0034058500000000, -0.0009477100000000 ] - [ 0.0014339700000000, 0.0034215500000000, -0.0006699200000000 ] - [ -0.0212281100000000, -0.0077990000000000, -0.0024084500000000 ] - [ -0.0206085700000000, -0.0079735600000000, -0.0021217100000000 ] - [ -0.0433916100000000, -0.0027536300000000, -0.0020016500000000 ] - [ -0.0174341400000000, -0.0055171800000000, -0.0024858200000000 ] - [ -0.0212112500000000, -0.0077075800000000, -0.0024097900000000 ] - [ -0.0209699000000000, -0.0077047800000000, -0.0023939500000000 ] - [ -0.0214871300000000, -0.0074407100000000, -0.0023947400000000 ] - [ -0.0209734000000000, -0.0073974700000000, -0.0022001700000000 ] - [ 0.0127155100000000, 0.0008056400000000, 0.0024867800000000 ] - [ 0.0226581900000000, -0.0062494800000000, 0.0022464900000000 ] - [ 0.0203714800000000, -0.0072184000000000, 0.0022054600000000 ] - [ 0.0216211000000000, -0.0085631500000000, 0.0026305500000000 ] - [ 0.0209695500000000, -0.0075033300000000, 0.0024385200000000 ] - [ 0.0213733600000000, -0.0075124800000000, 0.0025277600000000 ] - [ 0.0209789700000000, -0.0074949200000000, 0.0023309600000000 ] - [ 0.0212742700000000, -0.0078176100000000, 0.0023074300000000 ] - [ 0.0206649900000000, 0.0081400200000000, 0.0018590700000000 ] - [ 0.0218593800000000, 0.0072166700000000, 0.0035131300000000 ] - [ 0.0207992300000000, 0.0071673600000000, 0.0018432400000000 ] - [ 0.0212867300000000, 0.0075008300000000, 0.0024594500000000 ] - [ 0.0184775300000000, 0.0079092400000000, 0.0009630400000000 ] - [ 0.0224766200000000, 0.0076938000000000, 0.0012449600000000 ] - [ 0.0207997000000000, 0.0070374900000000, 0.0024321900000000 ] - [ 0.0213909900000000, 0.0074654100000000, 0.0022502100000000 ] - [ -0.0219087900000000, 0.0085289800000000, -0.0018027900000000 ] - [ -0.0203756400000000, 0.0074008200000000, -0.0029686200000000 ] - [ -0.0216440400000000, 0.0071899100000000, -0.0018320900000000 ] - [ -0.0206538400000000, 0.0076805500000000, -0.0024362700000000 ] - [ -0.0216028900000000, 0.0084957800000000, -0.0032300300000000 ] - [ -0.0210018200000000, 0.0067562400000000, -0.0013819400000000 ] - [ -0.0215236100000000, 0.0070547100000000, -0.0028093600000000 ] - [ -0.0206423000000000, 0.0077093500000000, -0.0020480800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0136860500000000, 0.0235610700000000, -0.0100219100000000 ] - [ 0.0139707000000000, 0.0235714100000000, -0.0102097300000000 ] - [ 0.0139801800000000, 0.0234627700000000, -0.0103845900000000 ] - [ 0.0136714000000000, 0.0234277700000000, -0.0104219600000000 ] - [ 0.0136081400000000, 0.0245619100000000, -0.0113656600000000 ] - [ 0.0140351600000000, 0.0236376500000000, -0.0103158500000000 ] - [ 0.0156865100000000, 0.0259995400000000, -0.0083653900000000 ] - [ 0.0129282000000000, 0.0243434300000000, -0.0093927000000000 ] - [ -0.0120531400000000, 0.0228241900000000, 0.0107108700000000 ] - [ -0.0148534700000000, 0.0227515800000000, 0.0108026700000000 ] - [ -0.0141104900000000, 0.0243554500000000, 0.0100916700000000 ] - [ -0.0138023300000000, 0.0242317500000000, 0.0101735100000000 ] - [ -0.0139266500000000, 0.0231670700000000, 0.0102009000000000 ] - [ -0.0135257900000000, 0.0229175000000000, 0.0106014400000000 ] - [ -0.0138924800000000, 0.0237721900000000, 0.0103988500000000 ] - [ -0.0139004200000000, 0.0237579300000000, 0.0103385700000000 ] - [ -0.0120141700000000, -0.0236830900000000, 0.0092555900000000 ] - [ -0.0161709500000000, -0.0235897600000000, 0.0089721700000000 ] - [ -0.0140224400000000, -0.0224975900000000, 0.0101275100000000 ] - [ -0.0138194100000000, -0.0228089400000000, 0.0103138400000000 ] - [ -0.0138023400000000, -0.0237695100000000, 0.0104077500000000 ] - [ -0.0139285600000000, -0.0237945800000000, 0.0103924500000000 ] - [ -0.0139006900000000, -0.0231290000000000, 0.0101839700000000 ] - [ -0.0139742400000000, -0.0231605000000000, 0.0103076500000000 ] - [ 0.0125570600000000, -0.0196566500000000, -0.0075294500000000 ] - [ 0.0141105500000000, -0.0232095600000000, -0.0102407800000000 ] - [ 0.0164004100000000, -0.0207069400000000, -0.0119875600000000 ] - [ 0.0134870400000000, -0.0230665500000000, -0.0112015900000000 ] - [ 0.0139023200000000, -0.0233339300000000, -0.0103413500000000 ] - [ 0.0140458000000000, -0.0233499300000000, -0.0103118700000000 ] - [ 0.0138679400000000, -0.0234109200000000, -0.0102405100000000 ] - [ 0.0137828300000000, -0.0235659300000000, -0.0102305200000000 ] - [ 0.0487816200000000, -0.0680824400000000, 0.0218918600000000 ] - [ 0.0413272300000000, 0.0025725400000000, 0.0150752000000000 ] - [ 0.0414391000000000, 0.0043793200000000, 0.0148349900000000 ] - [ 0.0412988700000000, 0.0029459900000000, 0.0150622800000000 ] - [ 0.0416558100000000, 0.0021989300000000, 0.0151863100000000 ] - [ 0.0415564200000000, 0.0025893300000000, 0.0151415300000000 ] - [ 0.0414787500000000, 0.0031280900000000, 0.0151126500000000 ] - [ 0.0414056700000000, 0.0028416400000000, 0.0150701400000000 ] - [ 0.0413530400000000, -0.0014073200000000, 0.0186859600000000 ] - [ 0.0413784200000000, -0.0027560400000000, 0.0152175600000000 ] - [ 0.0417454500000000, -0.0023956800000000, 0.0148231400000000 ] - [ 0.0415867800000000, -0.0025278200000000, 0.0150081000000000 ] - [ 0.0417717300000000, -0.0014087500000000, 0.0113343600000000 ] - [ 0.0412282900000000, -0.0027573700000000, 0.0148151600000000 ] - [ 0.0415998500000000, -0.0023976800000000, 0.0149222100000000 ] - [ 0.0415319700000000, -0.0025254000000000, 0.0151024200000000 ] - [ -0.0412904900000000, -0.0024555000000000, -0.0145693800000000 ] - [ -0.0416459400000000, -0.0025059100000000, -0.0150182900000000 ] - [ -0.0411851500000000, -0.0004872400000000, -0.0180810200000000 ] - [ -0.0415241200000000, -0.0028416900000000, -0.0150953600000000 ] - [ -0.0414572100000000, -0.0024094400000000, -0.0153033100000000 ] - [ -0.0416106000000000, -0.0025139100000000, -0.0151627100000000 ] - [ -0.0419973900000000, -0.0023353600000000, -0.0128646700000000 ] - [ -0.0414171200000000, -0.0028697400000000, -0.0150374100000000 ] - [ -0.0391758700000000, 0.0105993100000000, -0.0134473700000000 ] - [ -0.0416160200000000, 0.0027063300000000, -0.0151293700000000 ] - [ -0.0434008500000000, 0.0107229000000000, -0.0145818700000000 ] - [ -0.0415542000000000, 0.0027068100000000, -0.0150477400000000 ] - [ -0.0412956400000000, 0.0031998200000000, -0.0148693500000000 ] - [ -0.0414932700000000, 0.0026901100000000, -0.0151161600000000 ] - [ -0.0414703600000000, 0.0031999200000000, -0.0153140100000000 ] - [ -0.0414871800000000, 0.0026879400000000, -0.0149780200000000 ] - [ 0.0014000600000000, -0.0037915300000000, -0.0010020800000000 ] - [ 0.0013531100000000, -0.0033896600000000, -0.0007005200000000 ] - [ 0.0010921000000000, -0.0036186300000000, -0.0009287500000000 ] - [ 0.0014275500000000, -0.0033958400000000, -0.0007527900000000 ] - [ 0.0016894400000000, -0.0029084200000000, -0.0005015200000000 ] - [ 0.0013160900000000, -0.0033863100000000, -0.0007003100000000 ] - [ 0.0014383500000000, -0.0027883400000000, -0.0002626000000000 ] - [ 0.0015522500000000, -0.0034048700000000, -0.0007106300000000 ] - [ 0.0088832200000000, 0.0160256600000000, -0.0092739700000000 ] - [ -0.0011272600000000, 0.0033430500000000, 0.0006218600000000 ] - [ -0.0016480600000000, 0.0027904800000000, 0.0000865200000000 ] - [ -0.0014369700000000, 0.0033916500000000, 0.0007027700000000 ] - [ -0.0016032000000000, 0.0034443700000000, 0.0005605200000000 ] - [ -0.0013655900000000, 0.0033942500000000, 0.0006731400000000 ] - [ -0.0013440400000000, 0.0033458800000000, 0.0006406800000000 ] - [ -0.0013520300000000, 0.0034017900000000, 0.0007141500000000 ] - [ -0.0011163500000000, -0.0050682100000000, 0.0032633800000000 ] - [ -0.0012992500000000, -0.0033552300000000, 0.0006736700000000 ] - [ -0.0014639900000000, -0.0035609800000000, 0.0007560600000000 ] - [ -0.0013714500000000, -0.0034339300000000, 0.0007294100000000 ] - [ -0.0013936100000000, -0.0030958300000000, 0.0005483600000000 ] - [ -0.0013975000000000, -0.0033696600000000, 0.0007090200000000 ] - [ -0.0013938500000000, -0.0035718600000000, 0.0007594400000000 ] - [ -0.0013698900000000, -0.0034575400000000, 0.0007270300000000 ] - [ 0.0019853300000000, 0.0031947800000000, -0.0007333600000000 ] - [ 0.0013301000000000, 0.0033140200000000, -0.0006813400000000 ] - [ 0.0018104200000000, 0.0057915400000000, -0.0039725300000000 ] - [ 0.0015589200000000, 0.0034533500000000, -0.0006859600000000 ] - [ 0.0014004000000000, 0.0033345000000000, -0.0006536800000000 ] - [ 0.0013372700000000, 0.0033717900000000, -0.0006573200000000 ] - [ 0.0012417200000000, 0.0035047500000000, -0.0009842900000000 ] - [ 0.0014119900000000, 0.0034278900000000, -0.0007274700000000 ] - [ -0.0216739800000000, -0.0095392000000000, -0.0018613100000000 ] - [ -0.0205427800000000, -0.0084557300000000, -0.0019227400000000 ] - [ -0.0291896200000000, -0.0026680900000000, -0.0022239900000000 ] - [ -0.0221059400000000, -0.0064609300000000, -0.0022376100000000 ] - [ -0.0213849900000000, -0.0080763600000000, -0.0025240000000000 ] - [ -0.0209663400000000, -0.0079687600000000, -0.0024338100000000 ] - [ -0.0210877300000000, -0.0068791200000000, -0.0019252200000000 ] - [ -0.0212392200000000, -0.0072377500000000, -0.0024063700000000 ] - [ 0.0109208100000000, 0.0080930100000000, 0.0035470000000000 ] - [ 0.0209718600000000, -0.0073811800000000, 0.0024115600000000 ] - [ 0.0202421400000000, -0.0092036800000000, 0.0025349600000000 ] - [ 0.0216808400000000, -0.0082471700000000, 0.0023853900000000 ] - [ 0.0213976500000000, -0.0070944400000000, 0.0025535200000000 ] - [ 0.0211430200000000, -0.0074643000000000, 0.0024163900000000 ] - [ 0.0209874800000000, -0.0080990100000000, 0.0024126000000000 ] - [ 0.0211910800000000, -0.0078059100000000, 0.0023717100000000 ] - [ 0.0206030300000000, 0.0088439000000000, 0.0024576500000000 ] - [ 0.0212277300000000, 0.0083185100000000, 0.0023896100000000 ] - [ 0.0210891800000000, 0.0064055700000000, 0.0016752600000000 ] - [ 0.0212223800000000, 0.0071332800000000, 0.0024446400000000 ] - [ 0.0207087400000000, 0.0111208000000000, 0.0028501200000000 ] - [ 0.0211559800000000, 0.0084242100000000, 0.0024204300000000 ] - [ 0.0211300200000000, 0.0066945300000000, 0.0024026000000000 ] - [ 0.0212117000000000, 0.0071387500000000, 0.0023605400000000 ] - [ -0.0218419300000000, 0.0083081300000000, -0.0029908400000000 ] - [ -0.0204651600000000, 0.0079647800000000, -0.0027303200000000 ] - [ -0.0206096700000000, 0.0067449400000000, -0.0012414500000000 ] - [ -0.0215803200000000, 0.0071667000000000, -0.0022402800000000 ] - [ -0.0218446900000000, 0.0073119100000000, -0.0022719000000000 ] - [ -0.0209248700000000, 0.0076022600000000, -0.0018508300000000 ] - [ -0.0209167700000000, 0.0069738600000000, -0.0024838600000000 ] - [ -0.0215952000000000, 0.0073020500000000, -0.0029121700000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0140841300000000, 0.0233813300000000, -0.0105841600000000 ] - [ 0.0137975000000000, 0.0233707000000000, -0.0103948500000000 ] - [ 0.0137876500000000, 0.0234760700000000, -0.0102192400000000 ] - [ 0.0140977800000000, 0.0235109800000000, -0.0101820100000000 ] - [ 0.0141603800000000, 0.0223700000000000, -0.0092253100000000 ] - [ 0.0137322100000000, 0.0233072900000000, -0.0102863000000000 ] - [ 0.0121083100000000, 0.0209678400000000, -0.0122119100000000 ] - [ 0.0148461000000000, 0.0225953100000000, -0.0112124500000000 ] - [ -0.0156970600000000, 0.0241245100000000, 0.0099021500000000 ] - [ -0.0129191200000000, 0.0242021600000000, 0.0098015900000000 ] - [ -0.0136606500000000, 0.0225856500000000, 0.0105076000000000 ] - [ -0.0139665100000000, 0.0227049000000000, 0.0104298400000000 ] - [ -0.0138430800000000, 0.0237722700000000, 0.0104023000000000 ] - [ -0.0142488500000000, 0.0240253600000000, 0.0100010500000000 ] - [ -0.0138760700000000, 0.0231665700000000, 0.0102046000000000 ] - [ -0.0138651700000000, 0.0231823300000000, 0.0102651500000000 ] - [ -0.0157403400000000, -0.0232553400000000, 0.0113488100000000 ] - [ -0.0115994400000000, -0.0233339800000000, 0.0116347000000000 ] - [ -0.0137515500000000, -0.0244441900000000, 0.0104814900000000 ] - [ -0.0139489800000000, -0.0241324100000000, 0.0102926300000000 ] - [ -0.0139645300000000, -0.0231680200000000, 0.0101950600000000 ] - [ -0.0138407600000000, -0.0231447900000000, 0.0102097700000000 ] - [ -0.0138661800000000, -0.0238125000000000, 0.0104180900000000 ] - [ -0.0137931600000000, -0.0237806200000000, 0.0102935300000000 ] - [ 0.0152172900000000, -0.0273280000000000, -0.0131076200000000 ] - [ 0.0136526100000000, -0.0237294500000000, -0.0103621700000000 ] - [ 0.0114090800000000, -0.0262047400000000, -0.0086410000000000 ] - [ 0.0142814400000000, -0.0238709700000000, -0.0094020500000000 ] - [ 0.0138669000000000, -0.0236034500000000, -0.0102625700000000 ] - [ 0.0137257400000000, -0.0235880500000000, -0.0102935300000000 ] - [ 0.0138983300000000, -0.0235367000000000, -0.0103666000000000 ] - [ 0.0139855700000000, -0.0233770400000000, -0.0103745500000000 ] - [ 0.0343072200000000, 0.0743517500000000, 0.0082378400000000 ] - [ 0.0416316000000000, 0.0028453400000000, 0.0150881200000000 ] - [ 0.0415215300000000, 0.0010337500000000, 0.0153292700000000 ] - [ 0.0416591800000000, 0.0024707900000000, 0.0151003500000000 ] - [ 0.0412992700000000, 0.0032158600000000, 0.0149754400000000 ] - [ 0.0413994700000000, 0.0028252200000000, 0.0150214000000000 ] - [ 0.0414767300000000, 0.0022838200000000, 0.0150468100000000 ] - [ 0.0415503700000000, 0.0025696000000000, 0.0150909200000000 ] - [ 0.0416052300000000, -0.0039999700000000, 0.0114621400000000 ] - [ 0.0415808500000000, -0.0026572000000000, 0.0149454200000000 ] - [ 0.0412106600000000, -0.0030226800000000, 0.0153365100000000 ] - [ 0.0413715800000000, -0.0028888600000000, 0.0151526800000000 ] - [ 0.0411852000000000, -0.0039992000000000, 0.0188380600000000 ] - [ 0.0417318500000000, -0.0026571900000000, 0.0153485900000000 ] - [ 0.0413553900000000, -0.0030220100000000, 0.0152388800000000 ] - [ 0.0414228400000000, -0.0028876800000000, 0.0150604000000000 ] - [ -0.0416666300000000, -0.0029556700000000, -0.0156004900000000 ] - [ -0.0413104700000000, -0.0029060800000000, -0.0151428200000000 ] - [ -0.0417751200000000, -0.0049283600000000, -0.0120868400000000 ] - [ -0.0414303900000000, -0.0025712600000000, -0.0150661800000000 ] - [ -0.0415004700000000, -0.0030030300000000, -0.0148549000000000 ] - [ -0.0413450600000000, -0.0029014000000000, -0.0150000200000000 ] - [ -0.0409607500000000, -0.0030908400000000, -0.0172809300000000 ] - [ -0.0415382500000000, -0.0025444800000000, -0.0151248700000000 ] - [ -0.0438178600000000, -0.0053121800000000, -0.0167496100000000 ] - [ -0.0413361900000000, 0.0027056800000000, -0.0150331100000000 ] - [ -0.0395938600000000, -0.0051873000000000, -0.0155674400000000 ] - [ -0.0414030900000000, 0.0027046800000000, -0.0151143900000000 ] - [ -0.0416628700000000, 0.0022150000000000, -0.0152947500000000 ] - [ -0.0414645400000000, 0.0027272700000000, -0.0150449200000000 ] - [ -0.0414854400000000, 0.0022152600000000, -0.0148462100000000 ] - [ -0.0414690000000000, 0.0027263400000000, -0.0151833700000000 ] - [ 0.0013561700000000, -0.0030059800000000, -0.0004111400000000 ] - [ 0.0014015000000000, -0.0034070400000000, -0.0007127100000000 ] - [ 0.0016655500000000, -0.0031764400000000, -0.0004892100000000 ] - [ 0.0013266600000000, -0.0033990300000000, -0.0006606300000000 ] - [ 0.0010671300000000, -0.0039046300000000, -0.0009134000000000 ] - [ 0.0014386600000000, -0.0034100300000000, -0.0007143100000000 ] - [ 0.0013171800000000, -0.0040000700000000, -0.0011430500000000 ] - [ 0.0012023900000000, -0.0033899500000000, -0.0007035400000000 ] - [ -0.0122100700000000, -0.0098117700000000, 0.0112311400000000 ] - [ -0.0016284000000000, 0.0034533400000000, 0.0007921000000000 ] - [ -0.0011097100000000, 0.0040034300000000, 0.0013180300000000 ] - [ -0.0013180600000000, 0.0034041300000000, 0.0007116300000000 ] - [ -0.0011505500000000, 0.0033513900000000, 0.0008550400000000 ] - [ -0.0013891000000000, 0.0034024200000000, 0.0007397400000000 ] - [ -0.0014125200000000, 0.0034510800000000, 0.0007725600000000 ] - [ -0.0014033400000000, 0.0033940200000000, 0.0006992800000000 ] - [ -0.0016252600000000, -0.0016910400000000, -0.0017691000000000 ] - [ -0.0014606200000000, -0.0034475100000000, 0.0007365900000000 ] - [ -0.0012950700000000, -0.0032437500000000, 0.0006552100000000 ] - [ -0.0013889000000000, -0.0033716700000000, 0.0006816100000000 ] - [ -0.0013662000000000, -0.0037086100000000, 0.0008659100000000 ] - [ -0.0013607900000000, -0.0034346500000000, 0.0007012100000000 ] - [ -0.0013636800000000, -0.0032337100000000, 0.0006504000000000 ] - [ -0.0013868500000000, -0.0033463600000000, 0.0006825200000000 ] - [ 0.0007625500000000, 0.0036028400000000, -0.0006744400000000 ] - [ 0.0014295200000000, 0.0034909500000000, -0.0007293500000000 ] - [ 0.0009572600000000, 0.0013690100000000, 0.0021594600000000 ] - [ 0.0012011700000000, 0.0033520300000000, -0.0007248700000000 ] - [ 0.0013556600000000, 0.0034701300000000, -0.0007561800000000 ] - [ 0.0014187200000000, 0.0034298500000000, -0.0007539000000000 ] - [ 0.0015148000000000, 0.0032990900000000, -0.0004262000000000 ] - [ 0.0013471900000000, 0.0033769900000000, -0.0006832200000000 ] - [ -0.0206104600000000, -0.0056535300000000, -0.0028649300000000 ] - [ -0.0217540800000000, -0.0067411300000000, -0.0028013300000000 ] - [ -0.0132437600000000, -0.0125278400000000, -0.0024967000000000 ] - [ -0.0201701500000000, -0.0087385200000000, -0.0024801100000000 ] - [ -0.0209040400000000, -0.0071236900000000, -0.0021926100000000 ] - [ -0.0213254400000000, -0.0072304300000000, -0.0022834000000000 ] - [ -0.0212046500000000, -0.0083201200000000, -0.0027968100000000 ] - [ -0.0210503300000000, -0.0079604500000000, -0.0023099800000000 ] - [ 0.0319199000000000, -0.0239975300000000, 0.0010154200000000 ] - [ 0.0213134200000000, -0.0078272200000000, 0.0023009000000000 ] - [ 0.0220481000000000, -0.0059791100000000, 0.0021875000000000 ] - [ 0.0206146100000000, -0.0069493500000000, 0.0023324800000000 ] - [ 0.0208969300000000, -0.0081084600000000, 0.0021748400000000 ] - [ 0.0211464000000000, -0.0077368600000000, 0.0023023500000000 ] - [ 0.0213013400000000, -0.0070959200000000, 0.0023064500000000 ] - [ 0.0210983600000000, -0.0073911800000000, 0.0023475600000000 ] - [ 0.0216918300000000, 0.0063450100000000, 0.0022649900000000 ] - [ 0.0210585100000000, 0.0068836000000000, 0.0023291100000000 ] - [ 0.0212035000000000, 0.0087980400000000, 0.0030521800000000 ] - [ 0.0210688200000000, 0.0080659000000000, 0.0022778300000000 ] - [ 0.0215821200000000, 0.0040794800000000, 0.0018377800000000 ] - [ 0.0211278500000000, 0.0067812100000000, 0.0023040200000000 ] - [ 0.0211614600000000, 0.0085070800000000, 0.0023120800000000 ] - [ 0.0210801700000000, 0.0080583200000000, 0.0023566700000000 ] - [ -0.0204462200000000, 0.0068793700000000, -0.0017207000000000 ] - [ -0.0218310500000000, 0.0072263500000000, -0.0019860000000000 ] - [ -0.0216876500000000, 0.0084672200000000, -0.0034722700000000 ] - [ -0.0207077100000000, 0.0080374700000000, -0.0024803000000000 ] - [ -0.0204560100000000, 0.0078714000000000, -0.0024327300000000 ] - [ -0.0213669400000000, 0.0075922000000000, -0.0028709600000000 ] - [ -0.0213734200000000, 0.0082303500000000, -0.0022368100000000 ] - [ -0.0206929500000000, 0.0079018600000000, -0.0018076400000000 ]- atom: 33 displacement: [ -0.0013021317245672, 0.0000000000000000, 0.0099148602093966 ] forces: - [ 0.0135866400000000, 0.0236215700000000, -0.0098610700000000 ] - [ 0.0139897500000000, 0.0235332800000000, -0.0100906600000000 ] - [ 0.0136889800000000, 0.0234434000000000, -0.0099515800000000 ] - [ 0.0142827000000000, 0.0232528900000000, -0.0102207600000000 ] - [ 0.0137547400000000, 0.0238077300000000, -0.0111232700000000 ] - [ 0.0138523400000000, 0.0232306600000000, -0.0105816000000000 ] - [ 0.0153702400000000, 0.0258390900000000, -0.0104713500000000 ] - [ 0.0135145100000000, 0.0239606500000000, -0.0102250200000000 ] - [ -0.0077957000000000, 0.0247165000000000, 0.0120553500000000 ] - [ -0.0150960300000000, 0.0235731600000000, 0.0105573100000000 ] - [ -0.0137115400000000, 0.0232260500000000, 0.0101962200000000 ] - [ -0.0139760400000000, 0.0233845600000000, 0.0101644300000000 ] - [ -0.0138931700000000, 0.0237293800000000, 0.0105387700000000 ] - [ -0.0125210700000000, 0.0220222400000000, 0.0114456400000000 ] - [ -0.0139176400000000, 0.0236115600000000, 0.0105221400000000 ] - [ -0.0139172900000000, 0.0235783700000000, 0.0104125100000000 ] - [ -0.0174537900000000, -0.0248039900000000, 0.0109865200000000 ] - [ -0.0111645500000000, -0.0250007200000000, 0.0093085800000000 ] - [ -0.0138018900000000, -0.0234521900000000, 0.0101544700000000 ] - [ -0.0138916600000000, -0.0231583200000000, 0.0101367100000000 ] - [ -0.0138860600000000, -0.0235083800000000, 0.0104390900000000 ] - [ -0.0138738200000000, -0.0234495800000000, 0.0106376300000000 ] - [ -0.0138540300000000, -0.0234575600000000, 0.0105027000000000 ] - [ -0.0139348100000000, -0.0234958600000000, 0.0104478200000000 ] - [ 0.0138672000000000, -0.0229242300000000, -0.0098648100000000 ] - [ 0.0139945900000000, -0.0233687900000000, -0.0104844400000000 ] - [ 0.0118307700000000, -0.0261109900000000, -0.0092652100000000 ] - [ 0.0138690900000000, -0.0230291600000000, -0.0113344900000000 ] - [ 0.0139026200000000, -0.0237038300000000, -0.0101882100000000 ] - [ 0.0138303800000000, -0.0236053200000000, -0.0101306200000000 ] - [ 0.0141301400000000, -0.0216095000000000, -0.0091249800000000 ] - [ 0.0139332500000000, -0.0235142500000000, -0.0099482100000000 ] - [ 0.0477690300000000, 0.0087147300000000, -0.0490883100000000 ] - [ 0.0413693100000000, 0.0027183100000000, 0.0148139200000000 ] - [ 0.0414124500000000, 0.0024659900000000, 0.0150497400000000 ] - [ 0.0414380000000000, 0.0027102000000000, 0.0150017500000000 ] - [ 0.0414085500000000, 0.0027870100000000, 0.0159035700000000 ] - [ 0.0416866100000000, 0.0027541800000000, 0.0154489900000000 ] - [ 0.0413657300000000, 0.0027373100000000, 0.0153622900000000 ] - [ 0.0414217100000000, 0.0027003000000000, 0.0152119600000000 ] - [ 0.0418251500000000, 0.0010156800000000, 0.0213714800000000 ] - [ 0.0418228400000000, -0.0024721100000000, 0.0153669900000000 ] - [ 0.0413579300000000, -0.0025334800000000, 0.0151949800000000 ] - [ 0.0413141800000000, -0.0027179500000000, 0.0150818900000000 ] - [ 0.0406271200000000, -0.0063260100000000, 0.0212965000000000 ] - [ 0.0415995000000000, -0.0028540700000000, 0.0153360000000000 ] - [ 0.0414549000000000, -0.0024183700000000, 0.0152078800000000 ] - [ 0.0415579900000000, -0.0026186400000000, 0.0151141200000000 ] - [ -0.0413293600000000, -0.0022191600000000, -0.0150558000000000 ] - [ -0.0415441900000000, -0.0026198200000000, -0.0150752900000000 ] - [ -0.0401826600000000, -0.0056878500000000, -0.0080947700000000 ] - [ -0.0414525500000000, -0.0027126300000000, -0.0150623500000000 ] - [ -0.0414937900000000, -0.0029282500000000, -0.0150308400000000 ] - [ -0.0414925600000000, -0.0027665400000000, -0.0150981700000000 ] - [ -0.0433105600000000, -0.0004316000000000, -0.0118067700000000 ] - [ -0.0414696600000000, -0.0026670600000000, -0.0150190100000000 ] - [ -0.0410189700000000, 0.0019858700000000, -0.0159203200000000 ] - [ -0.0414289700000000, 0.0026597200000000, -0.0152678500000000 ] - [ -0.0404420400000000, 0.0013655300000000, -0.0158438500000000 ] - [ -0.0414922300000000, 0.0027340600000000, -0.0152767500000000 ] - [ -0.0416112900000000, 0.0029323100000000, -0.0139027900000000 ] - [ -0.0414007900000000, 0.0026018200000000, -0.0148131600000000 ] - [ -0.0415790900000000, 0.0025206100000000, -0.0138942000000000 ] - [ -0.0412722200000000, 0.0027399900000000, -0.0147986400000000 ] - [ 0.0014092800000000, -0.0045446100000000, -0.0016025400000000 ] - [ 0.0013578200000000, -0.0034421800000000, -0.0007961100000000 ] - [ 0.0016410800000000, -0.0033304600000000, -0.0006265300000000 ] - [ 0.0013033100000000, -0.0033787000000000, -0.0007678900000000 ] - [ 0.0011960800000000, -0.0033645700000000, -0.0002761400000000 ] - [ 0.0014508700000000, -0.0033273500000000, -0.0006527000000000 ] - [ 0.0013034100000000, -0.0030402600000000, -0.0005004600000000 ] - [ 0.0014360600000000, -0.0034304000000000, -0.0006999400000000 ] - [ -0.0095338900000000, -0.0056912500000000, 0.0096133800000000 ] - [ -0.0017028600000000, 0.0034704600000000, 0.0008014300000000 ] - [ -0.0012446800000000, 0.0034782500000000, 0.0008777000000000 ] - [ -0.0014104200000000, 0.0034345500000000, 0.0007165400000000 ] - [ -0.0015931800000000, 0.0034438100000000, 0.0004407500000000 ] - [ -0.0013439400000000, 0.0033967800000000, 0.0005885400000000 ] - [ -0.0013530800000000, 0.0033019800000000, 0.0006623200000000 ] - [ -0.0013582200000000, 0.0033705100000000, 0.0006984900000000 ] - [ 0.0032825300000000, 0.0012431400000000, 0.0154019300000000 ] - [ -0.0012191800000000, -0.0033139300000000, 0.0007949000000000 ] - [ -0.0013544100000000, -0.0034746200000000, 0.0007648500000000 ] - [ -0.0013651200000000, -0.0034081200000000, 0.0007255000000000 ] - [ -0.0014590600000000, -0.0034478600000000, 0.0001217200000000 ] - [ -0.0015512500000000, -0.0035015500000000, 0.0006193600000000 ] - [ -0.0013456600000000, -0.0034124100000000, 0.0006521700000000 ] - [ -0.0013777900000000, -0.0033875300000000, 0.0006746100000000 ] - [ 0.0013069300000000, 0.0036209400000000, -0.0006130900000000 ] - [ 0.0013175100000000, 0.0034143100000000, -0.0006677400000000 ] - [ 0.0008913700000000, -0.0008906400000000, 0.0005589100000000 ] - [ 0.0013710700000000, 0.0033417600000000, -0.0006367000000000 ] - [ 0.0015223600000000, 0.0033597600000000, -0.0008064700000000 ] - [ 0.0014209400000000, 0.0034266900000000, -0.0007077000000000 ] - [ 0.0011540100000000, 0.0034616300000000, -0.0011209900000000 ] - [ 0.0013999800000000, 0.0034152100000000, -0.0007721300000000 ] - [ -0.0212374300000000, -0.0074625100000000, -0.0020787000000000 ] - [ -0.0210004800000000, -0.0076553100000000, -0.0020924600000000 ] - [ -0.0254244800000000, -0.0074545400000000, 0.0020851500000000 ] - [ -0.0206000800000000, -0.0074994500000000, -0.0011717200000000 ] - [ -0.0213582700000000, -0.0077658100000000, -0.0027325000000000 ] - [ -0.0210047000000000, -0.0076178100000000, -0.0026615100000000 ] - [ -0.0215613900000000, -0.0080008100000000, -0.0038430800000000 ] - [ -0.0213054000000000, -0.0077713900000000, -0.0031941900000000 ] - [ 0.0180278500000000, -0.0034545900000000, 0.0054202100000000 ] - [ 0.0207273700000000, -0.0077909500000000, 0.0038546900000000 ] - [ 0.0213498200000000, -0.0073881800000000, 0.0034822500000000 ] - [ 0.0210219500000000, -0.0078398900000000, 0.0025953500000000 ] - [ 0.0211073900000000, -0.0072927700000000, 0.0009537000000000 ] - [ 0.0209927200000000, -0.0075519800000000, 0.0018556700000000 ] - [ 0.0214888000000000, -0.0080045600000000, 0.0018229100000000 ] - [ 0.0210955700000000, -0.0075859500000000, 0.0020462000000000 ] - [ 0.0222397900000000, 0.0076253600000000, 0.0013801700000000 ] - [ 0.0206422700000000, 0.0082934300000000, 0.0018643700000000 ] - [ 0.0213174000000000, 0.0074937400000000, 0.0022006900000000 ] - [ 0.0210265600000000, 0.0075619400000000, 0.0023009100000000 ] - [ 0.0205730100000000, 0.0080536900000000, 0.0081718400000000 ] - [ 0.0216879600000000, 0.0071906800000000, 0.0019687900000000 ] - [ 0.0210931200000000, 0.0073739800000000, 0.0025367800000000 ] - [ 0.0211874000000000, 0.0076526700000000, 0.0023755900000000 ] - [ -0.0217149900000000, 0.0065352600000000, -0.0021061600000000 ] - [ -0.0209179600000000, 0.0073426300000000, -0.0024250000000000 ] - [ -0.0221389200000000, 0.0087050600000000, -0.0022204900000000 ] - [ -0.0206186400000000, 0.0079050600000000, -0.0024252800000000 ] - [ -0.0202023000000000, 0.0088273100000000, -0.0028887800000000 ] - [ -0.0212638300000000, 0.0085733300000000, -0.0023859900000000 ] - [ -0.0207509700000000, 0.0066612600000000, -0.0028662100000000 ] - [ -0.0216499200000000, 0.0070392400000000, -0.0026419700000000 ]- atom: 33 displacement: [ 0.0013021317245672, 0.0000000000000000, -0.0099148602093966 ] forces: - [ 0.0141911200000000, 0.0233110300000000, -0.0107406600000000 ] - [ 0.0137807700000000, 0.0234069600000000, -0.0105081100000000 ] - [ 0.0140806700000000, 0.0234930900000000, -0.0106482300000000 ] - [ 0.0134866500000000, 0.0236855000000000, -0.0103776800000000 ] - [ 0.0140136200000000, 0.0231279400000000, -0.0094764500000000 ] - [ 0.0139177400000000, 0.0237070400000000, -0.0100238900000000 ] - [ 0.0123917100000000, 0.0210887700000000, -0.0101563600000000 ] - [ 0.0142670600000000, 0.0229683500000000, -0.0103875900000000 ] - [ -0.0199930800000000, 0.0222111100000000, 0.0085566800000000 ] - [ -0.0126579500000000, 0.0233587900000000, 0.0100358900000000 ] - [ -0.0140601700000000, 0.0237119700000000, 0.0104057200000000 ] - [ -0.0137954200000000, 0.0235567900000000, 0.0104387800000000 ] - [ -0.0138781800000000, 0.0232054100000000, 0.0100637800000000 ] - [ -0.0152332500000000, 0.0248918500000000, 0.0091733200000000 ] - [ -0.0138542100000000, 0.0233274500000000, 0.0100811300000000 ] - [ -0.0138542500000000, 0.0233599600000000, 0.0101886600000000 ] - [ -0.0103501300000000, -0.0221416500000000, 0.0096097400000000 ] - [ -0.0166058500000000, -0.0219300800000000, 0.0112739400000000 ] - [ -0.0139645400000000, -0.0234856400000000, 0.0104428600000000 ] - [ -0.0138808800000000, -0.0237812800000000, 0.0104666600000000 ] - [ -0.0138866900000000, -0.0234308000000000, 0.0101695000000000 ] - [ -0.0138991000000000, -0.0234861100000000, 0.0099663100000000 ] - [ -0.0139164900000000, -0.0234813500000000, 0.0101003000000000 ] - [ -0.0138349800000000, -0.0234403100000000, 0.0101541300000000 ] - [ 0.0138942100000000, -0.0239915000000000, -0.0107251200000000 ] - [ 0.0137745100000000, -0.0235685300000000, -0.0101159700000000 ] - [ 0.0159862700000000, -0.0207883600000000, -0.0113541900000000 ] - [ 0.0139021800000000, -0.0239087900000000, -0.0092704300000000 ] - [ 0.0138698000000000, -0.0232369100000000, -0.0104148800000000 ] - [ 0.0139426700000000, -0.0233332000000000, -0.0104731300000000 ] - [ 0.0136424400000000, -0.0253020900000000, -0.0114633700000000 ] - [ 0.0138360200000000, -0.0234224300000000, -0.0106523200000000 ] - [ 0.0358339300000000, -0.0029230400000000, 0.0798936400000000 ] - [ 0.0415873500000000, 0.0026957300000000, 0.0153467400000000 ] - [ 0.0415388200000000, 0.0029501300000000, 0.0151126200000000 ] - [ 0.0415166300000000, 0.0027063700000000, 0.0151608600000000 ] - [ 0.0415447400000000, 0.0026275000000000, 0.0142572400000000 ] - [ 0.0412698700000000, 0.0026594700000000, 0.0147193900000000 ] - [ 0.0415857000000000, 0.0026766900000000, 0.0148011400000000 ] - [ 0.0415320500000000, 0.0027079300000000, 0.0149549100000000 ] - [ 0.0411397600000000, -0.0065054800000000, 0.0087024000000000 ] - [ 0.0411354700000000, -0.0029402300000000, 0.0147967100000000 ] - [ 0.0415949700000000, -0.0028837700000000, 0.0149669100000000 ] - [ 0.0416408200000000, -0.0026951600000000, 0.0150816400000000 ] - [ 0.0423164000000000, 0.0008661100000000, 0.0089431100000000 ] - [ 0.0413556000000000, -0.0025595300000000, 0.0148255200000000 ] - [ 0.0414983700000000, -0.0029973000000000, 0.0149536700000000 ] - [ 0.0413962400000000, -0.0027935800000000, 0.0150482400000000 ] - [ -0.0416250400000000, -0.0031944200000000, -0.0151012200000000 ] - [ -0.0414070600000000, -0.0027913900000000, -0.0150844000000000 ] - [ -0.0427822500000000, 0.0003291500000000, -0.0221572900000000 ] - [ -0.0414985400000000, -0.0026993000000000, -0.0150981700000000 ] - [ -0.0414610100000000, -0.0024838400000000, -0.0151348300000000 ] - [ -0.0414602300000000, -0.0026462900000000, -0.0150714000000000 ] - [ -0.0396719400000000, -0.0049509300000000, -0.0183100100000000 ] - [ -0.0414829000000000, -0.0027432300000000, -0.0151452400000000 ] - [ -0.0419253300000000, 0.0034586900000000, -0.0142348500000000 ] - [ -0.0415210800000000, 0.0027489500000000, -0.0148958400000000 ] - [ -0.0425091400000000, 0.0040373600000000, -0.0143148000000000 ] - [ -0.0414594600000000, 0.0026775900000000, -0.0148875000000000 ] - [ -0.0413464800000000, 0.0024717300000000, -0.0162667000000000 ] - [ -0.0415532800000000, 0.0028120300000000, -0.0153458400000000 ] - [ -0.0413751600000000, 0.0028986000000000, -0.0162695000000000 ] - [ -0.0416801900000000, 0.0026752400000000, -0.0153638300000000 ] - [ 0.0013421200000000, -0.0022398800000000, 0.0001957600000000 ] - [ 0.0013941600000000, -0.0033552600000000, -0.0006192500000000 ] - [ 0.0011041800000000, -0.0034722100000000, -0.0007896900000000 ] - [ 0.0014507300000000, -0.0034152300000000, -0.0006511100000000 ] - [ 0.0015598800000000, -0.0034373200000000, -0.0011307700000000 ] - [ 0.0012957600000000, -0.0034666800000000, -0.0007587000000000 ] - [ 0.0014510500000000, -0.0037599300000000, -0.0009132700000000 ] - [ 0.0013181700000000, -0.0033708600000000, -0.0007114400000000 ] - [ 0.0064694500000000, 0.0120328700000000, -0.0079971300000000 ] - [ -0.0010499600000000, 0.0033262000000000, 0.0006114300000000 ] - [ -0.0015117600000000, 0.0033279300000000, 0.0005387100000000 ] - [ -0.0013446700000000, 0.0033674200000000, 0.0006975900000000 ] - [ -0.0011539200000000, 0.0033500000000000, 0.0009717100000000 ] - [ -0.0014077700000000, 0.0033999500000000, 0.0008256000000000 ] - [ -0.0013987200000000, 0.0034918000000000, 0.0007509100000000 ] - [ -0.0013969300000000, 0.0034271500000000, 0.0007193400000000 ] - [ -0.0065816400000000, -0.0083057700000000, -0.0152092800000000 ] - [ -0.0015375700000000, -0.0034911100000000, 0.0006171300000000 ] - [ -0.0014045800000000, -0.0033320500000000, 0.0006475400000000 ] - [ -0.0013898800000000, -0.0033965300000000, 0.0006874700000000 ] - [ -0.0012943000000000, -0.0033549000000000, 0.0012885600000000 ] - [ -0.0012045200000000, -0.0033008800000000, 0.0007936700000000 ] - [ -0.0014074300000000, -0.0033902000000000, 0.0007609200000000 ] - [ -0.0013753100000000, -0.0034168400000000, 0.0007344800000000 ] - [ 0.0014488200000000, 0.0031785700000000, -0.0008028400000000 ] - [ 0.0014366700000000, 0.0033870600000000, -0.0007439100000000 ] - [ 0.0018695500000000, 0.0079590800000000, -0.0020628100000000 ] - [ 0.0013841200000000, 0.0034625600000000, -0.0007749500000000 ] - [ 0.0012312200000000, 0.0034446100000000, -0.0006056300000000 ] - [ 0.0013346700000000, 0.0033800900000000, -0.0007035200000000 ] - [ 0.0015950200000000, 0.0033398800000000, -0.0002892800000000 ] - [ 0.0013560300000000, 0.0033885200000000, -0.0006404000000000 ] - [ -0.0210559900000000, -0.0077392200000000, -0.0026333300000000 ] - [ -0.0212824800000000, -0.0075403200000000, -0.0026204200000000 ] - [ -0.0168157900000000, -0.0077408600000000, -0.0067932600000000 ] - [ -0.0216841100000000, -0.0076999300000000, -0.0035528100000000 ] - [ -0.0209263900000000, -0.0074283800000000, -0.0019874800000000 ] - [ -0.0212848500000000, -0.0075757300000000, -0.0020551100000000 ] - [ -0.0207210200000000, -0.0071874000000000, -0.0008810600000000 ] - [ -0.0209850800000000, -0.0074252400000000, -0.0015297600000000 ] - [ 0.0242562500000000, -0.0117179800000000, -0.0006586600000000 ] - [ 0.0215487800000000, -0.0074089900000000, 0.0008677700000000 ] - [ 0.0209461100000000, -0.0078043500000000, 0.0012318800000000 ] - [ 0.0212639400000000, -0.0073544600000000, 0.0021200500000000 ] - [ 0.0211797000000000, -0.0079015000000000, 0.0037611400000000 ] - [ 0.0212939500000000, -0.0076438700000000, 0.0028579400000000 ] - [ 0.0207964900000000, -0.0071988900000000, 0.0028934500000000 ] - [ 0.0211915700000000, -0.0076108600000000, 0.0026713100000000 ] - [ 0.0200488700000000, 0.0075678100000000, 0.0033455400000000 ] - [ 0.0216349700000000, 0.0069094900000000, 0.0028440700000000 ] - [ 0.0209708400000000, 0.0076972700000000, 0.0025090300000000 ] - [ 0.0212602500000000, 0.0076326900000000, 0.0024158400000000 ] - [ 0.0218793500000000, 0.0072083500000000, -0.0029623100000000 ] - [ 0.0206013200000000, 0.0080025200000000, 0.0027492000000000 ] - [ 0.0211951200000000, 0.0078237200000000, 0.0021826600000000 ] - [ 0.0210985400000000, 0.0075442900000000, 0.0023426500000000 ] - [ -0.0205733300000000, 0.0086424000000000, -0.0026288700000000 ] - [ -0.0213644700000000, 0.0078570900000000, -0.0022938100000000 ] - [ -0.0201498900000000, 0.0064937200000000, -0.0025058000000000 ] - [ -0.0216691300000000, 0.0072875500000000, -0.0022928900000000 ] - [ -0.0220794700000000, 0.0063704900000000, -0.0018175100000000 ] - [ -0.0210282300000000, 0.0066296900000000, -0.0023257000000000 ] - [ -0.0215292000000000, 0.0085251000000000, -0.0018451900000000 ] - [ -0.0206391400000000, 0.0081530200000000, -0.0020677300000000 ]- atom: 65 displacement: [ 0.0099999974717060, 0.0000000000000000, 0.0000071109685146 ] forces: - [ 0.0474534100000000, 0.0171185100000000, -0.0147422100000000 ] - [ 0.0138797900000000, 0.0234798900000000, -0.0101945500000000 ] - [ 0.0139782000000000, 0.0234913600000000, -0.0102988900000000 ] - [ 0.0138223300000000, 0.0234530300000000, -0.0103140900000000 ] - [ 0.0139270900000000, 0.0234456300000000, -0.0102467800000000 ] - [ 0.0136915100000000, 0.0233360400000000, -0.0103942800000000 ] - [ 0.0139206800000000, 0.0234641400000000, -0.0102848200000000 ] - [ 0.0138653900000000, 0.0234784400000000, -0.0102967800000000 ] - [ -0.0140443800000000, 0.0231176000000000, 0.0102273600000000 ] - [ -0.0137417200000000, 0.0232837000000000, 0.0101801900000000 ] - [ -0.0141499300000000, 0.0231403600000000, 0.0103747400000000 ] - [ -0.0137389200000000, 0.0235216300000000, 0.0105444900000000 ] - [ -0.0140341700000000, 0.0235437000000000, 0.0104108500000000 ] - [ -0.0136381900000000, 0.0236393900000000, 0.0102791800000000 ] - [ -0.0138990500000000, 0.0236758000000000, 0.0105126700000000 ] - [ -0.0137809600000000, 0.0237232100000000, 0.0105542800000000 ] - [ -0.0139700900000000, -0.0232539200000000, 0.0101723400000000 ] - [ -0.0138433500000000, -0.0234977800000000, 0.0102876900000000 ] - [ -0.0139408600000000, -0.0235056700000000, 0.0103523100000000 ] - [ -0.0138329400000000, -0.0234628800000000, 0.0103795000000000 ] - [ -0.0133032200000000, -0.0241110300000000, 0.0104398500000000 ] - [ -0.0139970800000000, -0.0241562500000000, 0.0105287700000000 ] - [ -0.0138998200000000, -0.0232165900000000, 0.0103769500000000 ] - [ -0.0136955600000000, -0.0232028900000000, 0.0101669100000000 ] - [ 0.0143478300000000, -0.0233663200000000, -0.0098804900000000 ] - [ 0.0138387300000000, -0.0232142500000000, -0.0104382800000000 ] - [ 0.0139477900000000, -0.0235746900000000, -0.0103070500000000 ] - [ 0.0138396300000000, -0.0235376600000000, -0.0103443700000000 ] - [ 0.0138784900000000, -0.0236250900000000, -0.0098538200000000 ] - [ 0.0138869800000000, -0.0234548900000000, -0.0100979700000000 ] - [ 0.0139606500000000, -0.0234038000000000, -0.0102638400000000 ] - [ 0.0138465000000000, -0.0234282800000000, -0.0102780800000000 ] - [ 0.0414588900000000, 0.0027280400000000, 0.0151151300000000 ] - [ 0.0414842900000000, 0.0026861500000000, 0.0150663700000000 ] - [ 0.0414506400000000, 0.0024286400000000, 0.0153496500000000 ] - [ 0.0414842800000000, 0.0027602400000000, 0.0150153400000000 ] - [ 0.0415793100000000, 0.0030182000000000, 0.0149219000000000 ] - [ 0.0414889200000000, 0.0026466600000000, 0.0151677500000000 ] - [ 0.0415293400000000, 0.0027691300000000, 0.0150189400000000 ] - [ 0.0411656600000000, 0.0028782300000000, 0.0150975000000000 ] - [ 0.0410987700000000, -0.0031343500000000, 0.0145253800000000 ] - [ 0.0413262000000000, -0.0028845100000000, 0.0150594300000000 ] - [ 0.0417255800000000, -0.0033119400000000, 0.0150462400000000 ] - [ 0.0414673800000000, -0.0026606800000000, 0.0150223300000000 ] - [ 0.0416179900000000, -0.0025728000000000, 0.0148836000000000 ] - [ 0.0414249100000000, -0.0027407400000000, 0.0151027600000000 ] - [ 0.0414750600000000, -0.0027302200000000, 0.0152346500000000 ] - [ 0.0414709300000000, -0.0026630000000000, 0.0151300800000000 ] - [ -0.0305205900000000, 0.0076476600000000, -0.0215644900000000 ] - [ -0.0418951500000000, -0.0024568200000000, -0.0154668000000000 ] - [ -0.0415090000000000, -0.0029789000000000, -0.0149538900000000 ] - [ -0.0414794900000000, -0.0027643800000000, -0.0151192700000000 ] - [ -0.0414808900000000, -0.0029307100000000, -0.0153064700000000 ] - [ -0.0414819100000000, -0.0026968700000000, -0.0150543000000000 ] - [ -0.0414979800000000, -0.0026701400000000, -0.0150663400000000 ] - [ -0.0414856300000000, -0.0026830000000000, -0.0150671900000000 ] - [ -0.0414617700000000, 0.0027211700000000, -0.0151720400000000 ] - [ -0.0415536100000000, 0.0027230600000000, -0.0152699400000000 ] - [ -0.0414919000000000, 0.0027190700000000, -0.0150583300000000 ] - [ -0.0414986700000000, 0.0026970700000000, -0.0150906300000000 ] - [ -0.0403587300000000, 0.0024796400000000, -0.0099967900000000 ] - [ -0.0417558700000000, 0.0026292200000000, -0.0149658600000000 ] - [ -0.0415139200000000, 0.0027902800000000, -0.0150682300000000 ] - [ -0.0414943400000000, 0.0026980900000000, -0.0150758800000000 ] - [ -0.0528161900000000, -0.0005985100000000, 0.0083930600000000 ] - [ 0.0013811900000000, -0.0033688000000000, -0.0007043400000000 ] - [ 0.0014151900000000, -0.0033535200000000, -0.0006518700000000 ] - [ 0.0013919300000000, -0.0034081200000000, -0.0007137600000000 ] - [ 0.0013802900000000, -0.0033917400000000, -0.0006589300000000 ] - [ 0.0014211600000000, -0.0034144600000000, -0.0006814200000000 ] - [ 0.0013625500000000, -0.0034301300000000, -0.0007324600000000 ] - [ 0.0013813200000000, -0.0034239000000000, -0.0007137100000000 ] - [ -0.0013325800000000, 0.0033720100000000, 0.0007169600000000 ] - [ -0.0014018600000000, 0.0034296600000000, 0.0007252500000000 ] - [ -0.0013342400000000, 0.0034141000000000, 0.0007185400000000 ] - [ -0.0014039500000000, 0.0034001800000000, 0.0006970200000000 ] - [ 0.0000957500000000, -0.0012629800000000, 0.0013276500000000 ] - [ -0.0013486900000000, 0.0034225700000000, 0.0007363600000000 ] - [ -0.0013407600000000, 0.0034075000000000, 0.0007677200000000 ] - [ -0.0014174800000000, 0.0034309500000000, 0.0007017800000000 ] - [ -0.0015348500000000, -0.0027540300000000, 0.0009823600000000 ] - [ -0.0014250300000000, -0.0034299900000000, 0.0007204800000000 ] - [ -0.0015437000000000, -0.0017711200000000, -0.0006214700000000 ] - [ -0.0014281300000000, -0.0035151100000000, 0.0007967200000000 ] - [ -0.0013260200000000, -0.0034368100000000, 0.0007720400000000 ] - [ -0.0014304000000000, -0.0034138500000000, 0.0006965500000000 ] - [ -0.0013272700000000, -0.0033616000000000, 0.0006377400000000 ] - [ -0.0014247700000000, -0.0033649400000000, 0.0007184500000000 ] - [ 0.0010649500000000, 0.0035930500000000, -0.0010958500000000 ] - [ 0.0014128900000000, 0.0034385800000000, -0.0005816800000000 ] - [ 0.0013847200000000, 0.0034372500000000, -0.0006896200000000 ] - [ 0.0013963900000000, 0.0034126700000000, -0.0006938800000000 ] - [ 0.0010707300000000, 0.0038203200000000, -0.0009606700000000 ] - [ 0.0014091400000000, 0.0033897300000000, -0.0007158900000000 ] - [ 0.0013839700000000, 0.0033295100000000, -0.0006496200000000 ] - [ 0.0013984300000000, 0.0034345000000000, -0.0007350900000000 ] - [ -0.0208068800000000, -0.0076835400000000, -0.0024003300000000 ] - [ -0.0211438100000000, -0.0077325400000000, -0.0023011300000000 ] - [ -0.0210731600000000, -0.0076016100000000, -0.0022931800000000 ] - [ -0.0211828700000000, -0.0075317200000000, -0.0023284300000000 ] - [ -0.0198979700000000, -0.0068026300000000, -0.0023024200000000 ] - [ -0.0203149200000000, -0.0089651300000000, -0.0032196500000000 ] - [ -0.0208545600000000, -0.0076466900000000, -0.0024643400000000 ] - [ -0.0212066000000000, -0.0073884300000000, -0.0025027500000000 ] - [ 0.0209833700000000, -0.0074456100000000, 0.0023370300000000 ] - [ 0.0212179600000000, -0.0075213000000000, 0.0025510800000000 ] - [ 0.0209026900000000, -0.0074033800000000, 0.0021783500000000 ] - [ 0.0212978100000000, -0.0075635700000000, 0.0023569600000000 ] - [ 0.0205778000000000, -0.0057476900000000, -0.0009915000000000 ] - [ 0.0213904800000000, -0.0074719200000000, 0.0021595300000000 ] - [ 0.0210904000000000, -0.0077957700000000, 0.0022968700000000 ] - [ 0.0212180600000000, -0.0077187100000000, 0.0023294900000000 ] - [ 0.0210265800000000, 0.0076122200000000, 0.0024027900000000 ] - [ 0.0211981900000000, 0.0077494500000000, 0.0023936700000000 ] - [ 0.0196053800000000, 0.0034474200000000, 0.0039124600000000 ] - [ 0.0213489200000000, 0.0072513100000000, 0.0025406800000000 ] - [ 0.0210037500000000, 0.0075424900000000, 0.0023778500000000 ] - [ 0.0212766700000000, 0.0075507500000000, 0.0023510300000000 ] - [ 0.0209243700000000, 0.0075505200000000, 0.0020907500000000 ] - [ 0.0212434000000000, 0.0076430000000000, 0.0022711100000000 ] - [ -0.0159055900000000, 0.0058610300000000, -0.0050945000000000 ] - [ -0.0198674100000000, 0.0090282300000000, -0.0005380200000000 ] - [ -0.0209498300000000, 0.0077863400000000, -0.0021786100000000 ] - [ -0.0212784100000000, 0.0075804200000000, -0.0023013900000000 ] - [ -0.0203027400000000, 0.0075809100000000, -0.0018212400000000 ] - [ -0.0211512000000000, 0.0077365600000000, -0.0024750200000000 ] - [ -0.0210404900000000, 0.0075336500000000, -0.0024133500000000 ] - [ -0.0211874800000000, 0.0074910600000000, -0.0024445700000000 ]- atom: 65 displacement: [ -0.0099999974717060, 0.0000000000000000, -0.0000071109685146 ] forces: - [ -0.0175258400000000, 0.0293370000000000, -0.0062416200000000 ] - [ 0.0138870700000000, 0.0234611200000000, -0.0104025100000000 ] - [ 0.0137934200000000, 0.0234470800000000, -0.0103016600000000 ] - [ 0.0139489300000000, 0.0234861900000000, -0.0102877800000000 ] - [ 0.0138440900000000, 0.0234940100000000, -0.0103576700000000 ] - [ 0.0140797800000000, 0.0236031400000000, -0.0102086800000000 ] - [ 0.0138499600000000, 0.0234755000000000, -0.0103186600000000 ] - [ 0.0139068500000000, 0.0234606400000000, -0.0103063900000000 ] - [ -0.0137151500000000, 0.0238271400000000, 0.0103757400000000 ] - [ -0.0140358200000000, 0.0236603800000000, 0.0104285800000000 ] - [ -0.0136263300000000, 0.0237930100000000, 0.0102353800000000 ] - [ -0.0140327800000000, 0.0234161800000000, 0.0100627700000000 ] - [ -0.0137362800000000, 0.0233964900000000, 0.0101972500000000 ] - [ -0.0141271300000000, 0.0233028100000000, 0.0103237700000000 ] - [ -0.0138683200000000, 0.0232575100000000, 0.0100873400000000 ] - [ -0.0139815500000000, 0.0232131400000000, 0.0100441900000000 ] - [ -0.0137955100000000, -0.0236837300000000, 0.0104328600000000 ] - [ -0.0139293600000000, -0.0234403400000000, 0.0103176300000000 ] - [ -0.0138288300000000, -0.0234322000000000, 0.0102538000000000 ] - [ -0.0139362300000000, -0.0234763000000000, 0.0102264600000000 ] - [ -0.0144620400000000, -0.0228211100000000, 0.0101646800000000 ] - [ -0.0137703000000000, -0.0227764200000000, 0.0100722200000000 ] - [ -0.0138608600000000, -0.0237235500000000, 0.0102250100000000 ] - [ -0.0140728400000000, -0.0237433000000000, 0.0104390500000000 ] - [ 0.0134141000000000, -0.0235806500000000, -0.0107099100000000 ] - [ 0.0139348000000000, -0.0237238000000000, -0.0101642900000000 ] - [ 0.0138224800000000, -0.0233618200000000, -0.0102963100000000 ] - [ 0.0139315000000000, -0.0234014700000000, -0.0102593400000000 ] - [ 0.0138878600000000, -0.0233148100000000, -0.0107531000000000 ] - [ 0.0138893900000000, -0.0234819200000000, -0.0105053800000000 ] - [ 0.0138077100000000, -0.0235368600000000, -0.0103387300000000 ] - [ 0.0139270400000000, -0.0235114300000000, -0.0103249200000000 ] - [ 0.0414934300000000, 0.0026834500000000, 0.0150503300000000 ] - [ 0.0414726500000000, 0.0027301400000000, 0.0150979400000000 ] - [ 0.0415086700000000, 0.0029951200000000, 0.0148101800000000 ] - [ 0.0414716500000000, 0.0026521900000000, 0.0151562100000000 ] - [ 0.0413727000000000, 0.0023901300000000, 0.0152536200000000 ] - [ 0.0414663400000000, 0.0027672200000000, 0.0149972300000000 ] - [ 0.0414190200000000, 0.0026455100000000, 0.0151484200000000 ] - [ 0.0417948800000000, 0.0025271100000000, 0.0150620000000000 ] - [ 0.0418100400000000, -0.0022832800000000, 0.0155973600000000 ] - [ 0.0416313900000000, -0.0025251300000000, 0.0151062500000000 ] - [ 0.0412215100000000, -0.0020864200000000, 0.0151167400000000 ] - [ 0.0414892100000000, -0.0027567200000000, 0.0151412700000000 ] - [ 0.0413364600000000, -0.0028412800000000, 0.0152846100000000 ] - [ 0.0415308300000000, -0.0026713900000000, 0.0150649800000000 ] - [ 0.0414787200000000, -0.0026810300000000, 0.0149334700000000 ] - [ 0.0414788300000000, -0.0027448400000000, 0.0150377700000000 ] - [ -0.0525811800000000, -0.0134262700000000, -0.0083258200000000 ] - [ -0.0410384700000000, -0.0029587400000000, -0.0146851200000000 ] - [ -0.0414411500000000, -0.0024361900000000, -0.0152072300000000 ] - [ -0.0414678000000000, -0.0026448400000000, -0.0150433000000000 ] - [ -0.0414694300000000, -0.0024781700000000, -0.0148495300000000 ] - [ -0.0414662000000000, -0.0027170200000000, -0.0151073400000000 ] - [ -0.0414500400000000, -0.0027406100000000, -0.0150944400000000 ] - [ -0.0414629300000000, -0.0027284600000000, -0.0150962100000000 ] - [ -0.0414859400000000, 0.0026909000000000, -0.0149934600000000 ] - [ -0.0413923600000000, 0.0026857500000000, -0.0148876300000000 ] - [ -0.0414569100000000, 0.0026900500000000, -0.0151047700000000 ] - [ -0.0414504300000000, 0.0027128700000000, -0.0150714800000000 ] - [ -0.0425990300000000, 0.0029898500000000, -0.0202465500000000 ] - [ -0.0411854600000000, 0.0027887200000000, -0.0152023100000000 ] - [ -0.0414355400000000, 0.0026198700000000, -0.0150977600000000 ] - [ -0.0414549500000000, 0.0027144500000000, -0.0150865700000000 ] - [ 0.0534863800000000, -0.0054850300000000, -0.0098290900000000 ] - [ 0.0013875200000000, -0.0034402800000000, -0.0007134900000000 ] - [ 0.0013479100000000, -0.0034575200000000, -0.0007656700000000 ] - [ 0.0013689300000000, -0.0033979700000000, -0.0007017000000000 ] - [ 0.0013813400000000, -0.0034141500000000, -0.0007567300000000 ] - [ 0.0013385200000000, -0.0033920500000000, -0.0007323200000000 ] - [ 0.0013968300000000, -0.0033757800000000, -0.0006817600000000 ] - [ 0.0013783600000000, -0.0033795900000000, -0.0006990600000000 ] - [ -0.0014227600000000, 0.0034364500000000, 0.0006995600000000 ] - [ -0.0013596800000000, 0.0033811400000000, 0.0006911400000000 ] - [ -0.0014218300000000, 0.0033929600000000, 0.0006974400000000 ] - [ -0.0013503600000000, 0.0034056400000000, 0.0007210900000000 ] - [ -0.0028245100000000, 0.0080915800000000, 0.0000836000000000 ] - [ -0.0014102300000000, 0.0033890500000000, 0.0006812600000000 ] - [ -0.0014154500000000, 0.0033975000000000, 0.0006467700000000 ] - [ -0.0013396500000000, 0.0033790800000000, 0.0007154000000000 ] - [ -0.0012129900000000, -0.0040672900000000, 0.0004298700000000 ] - [ -0.0013348300000000, -0.0033863700000000, 0.0006928900000000 ] - [ -0.0012237200000000, -0.0050458000000000, 0.0020389800000000 ] - [ -0.0013352900000000, -0.0033041100000000, 0.0006150700000000 ] - [ -0.0014325200000000, -0.0033762800000000, 0.0006388200000000 ] - [ -0.0013315200000000, -0.0033996800000000, 0.0007183600000000 ] - [ -0.0014329100000000, -0.0034494000000000, 0.0007786600000000 ] - [ -0.0013315500000000, -0.0034487300000000, 0.0006944500000000 ] - [ 0.0016961700000000, 0.0032200500000000, -0.0003192300000000 ] - [ 0.0013552300000000, 0.0033753800000000, -0.0008322800000000 ] - [ 0.0013772000000000, 0.0033787000000000, -0.0007207200000000 ] - [ 0.0013689100000000, 0.0034036400000000, -0.0007168200000000 ] - [ 0.0016979100000000, 0.0029870700000000, -0.0004428500000000 ] - [ 0.0013549500000000, 0.0034274800000000, -0.0006963200000000 ] - [ 0.0013776200000000, 0.0034867800000000, -0.0007626100000000 ] - [ 0.0013683700000000, 0.0033836100000000, -0.0006790100000000 ] - [ -0.0214792700000000, -0.0075104800000000, -0.0023181800000000 ] - [ -0.0211358800000000, -0.0074622300000000, -0.0024144000000000 ] - [ -0.0212098300000000, -0.0075922700000000, -0.0024219800000000 ] - [ -0.0210983100000000, -0.0076637200000000, -0.0023878700000000 ] - [ -0.0224412500000000, -0.0084473700000000, -0.0024408600000000 ] - [ -0.0219970600000000, -0.0061882200000000, -0.0014597000000000 ] - [ -0.0214330000000000, -0.0075420800000000, -0.0022551900000000 ] - [ -0.0210735400000000, -0.0078101100000000, -0.0022106700000000 ] - [ 0.0213081400000000, -0.0077516300000000, 0.0023875300000000 ] - [ 0.0210658300000000, -0.0076771200000000, 0.0021663700000000 ] - [ 0.0213903000000000, -0.0077929400000000, 0.0025421100000000 ] - [ 0.0209897900000000, -0.0076282000000000, 0.0023607000000000 ] - [ 0.0217638800000000, -0.0094308900000000, 0.0056841700000000 ] - [ 0.0208876700000000, -0.0077279600000000, 0.0025547400000000 ] - [ 0.0211990900000000, -0.0073965100000000, 0.0024222200000000 ] - [ 0.0210665900000000, -0.0074709600000000, 0.0023886200000000 ] - [ 0.0212718700000000, 0.0075894400000000, 0.0023116000000000 ] - [ 0.0210837000000000, 0.0074478600000000, 0.0023266800000000 ] - [ 0.0227338700000000, 0.0117115200000000, 0.0008118200000000 ] - [ 0.0209363600000000, 0.0079500700000000, 0.0021785400000000 ] - [ 0.0212864500000000, 0.0076522000000000, 0.0023390700000000 ] - [ 0.0210109400000000, 0.0076449900000000, 0.0023666300000000 ] - [ 0.0213663300000000, 0.0076466400000000, 0.0026285900000000 ] - [ 0.0210418200000000, 0.0075515300000000, 0.0024474600000000 ] - [ -0.0265657200000000, 0.0093846400000000, 0.0005098800000000 ] - [ -0.0224341600000000, 0.0061390400000000, -0.0042203000000000 ] - [ -0.0213372600000000, 0.0074109100000000, -0.0025374300000000 ] - [ -0.0210011600000000, 0.0076174000000000, -0.0024172500000000 ] - [ -0.0219901900000000, 0.0076151100000000, -0.0028975500000000 ] - [ -0.0211307400000000, 0.0074584900000000, -0.0022358800000000 ] - [ -0.0212436600000000, 0.0076641900000000, -0.0023015400000000 ] - [ -0.0210923500000000, 0.0077079900000000, -0.0022702600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0096035700000000, 0.0254234700000000, -0.0095333500000000 ] - [ 0.0136230200000000, 0.0236569900000000, -0.0104453700000000 ] - [ 0.0137654700000000, 0.0231442500000000, -0.0101049300000000 ] - [ 0.0139502000000000, 0.0233678600000000, -0.0102821600000000 ] - [ 0.0138738000000000, 0.0236424300000000, -0.0104251500000000 ] - [ 0.0138681700000000, 0.0235237400000000, -0.0103015900000000 ] - [ 0.0138678800000000, 0.0233894800000000, -0.0103346900000000 ] - [ 0.0139452600000000, 0.0233897700000000, -0.0103152500000000 ] - [ -0.0136008900000000, 0.0236765000000000, 0.0103229000000000 ] - [ -0.0143655000000000, 0.0234072800000000, 0.0102391000000000 ] - [ -0.0145218000000000, 0.0226715700000000, 0.0106562800000000 ] - [ -0.0141219200000000, 0.0234760800000000, 0.0099527300000000 ] - [ -0.0140291700000000, 0.0236828600000000, 0.0101638700000000 ] - [ -0.0136567600000000, 0.0237201000000000, 0.0101864300000000 ] - [ -0.0139624000000000, 0.0235239400000000, 0.0103550900000000 ] - [ -0.0138728500000000, 0.0233690100000000, 0.0102297700000000 ] - [ -0.0138504100000000, -0.0234372100000000, 0.0102755700000000 ] - [ -0.0139476200000000, -0.0234436600000000, 0.0102325400000000 ] - [ -0.0138869700000000, -0.0235224700000000, 0.0103664400000000 ] - [ -0.0138428300000000, -0.0235190400000000, 0.0102491700000000 ] - [ -0.0140657700000000, -0.0229061000000000, 0.0104242600000000 ] - [ -0.0141130500000000, -0.0232520200000000, 0.0105182100000000 ] - [ -0.0138886600000000, -0.0237563500000000, 0.0102528700000000 ] - [ -0.0138822600000000, -0.0236308500000000, 0.0102386800000000 ] - [ 0.0137045100000000, -0.0233016900000000, -0.0105204400000000 ] - [ 0.0137238600000000, -0.0233404800000000, -0.0102337200000000 ] - [ 0.0138429100000000, -0.0236636200000000, -0.0104120800000000 ] - [ 0.0138975800000000, -0.0236237700000000, -0.0102627800000000 ] - [ 0.0141211700000000, -0.0235457000000000, -0.0106491000000000 ] - [ 0.0139956200000000, -0.0234063700000000, -0.0103155100000000 ] - [ 0.0138389700000000, -0.0235574700000000, -0.0102878500000000 ] - [ 0.0138941800000000, -0.0234875800000000, -0.0102840400000000 ] - [ 0.0415630700000000, 0.0023122800000000, 0.0139279700000000 ] - [ 0.0414264700000000, 0.0027135400000000, 0.0150304600000000 ] - [ 0.0416040100000000, 0.0024830400000000, 0.0151706100000000 ] - [ 0.0414331700000000, 0.0027070900000000, 0.0150930700000000 ] - [ 0.0414056200000000, 0.0032119600000000, 0.0151007400000000 ] - [ 0.0414919600000000, 0.0027180300000000, 0.0151500700000000 ] - [ 0.0412946500000000, 0.0033050700000000, 0.0154172800000000 ] - [ 0.0414259300000000, 0.0026974300000000, 0.0150459100000000 ] - [ 0.0449226400000000, -0.0003262300000000, 0.0201913000000000 ] - [ 0.0415243200000000, -0.0026597300000000, 0.0151476900000000 ] - [ 0.0413734900000000, -0.0029139100000000, 0.0148407500000000 ] - [ 0.0413786200000000, -0.0027980100000000, 0.0150511700000000 ] - [ 0.0414809400000000, -0.0026054700000000, 0.0150179400000000 ] - [ 0.0414926600000000, -0.0026839600000000, 0.0150684500000000 ] - [ 0.0414331900000000, -0.0027774500000000, 0.0151195000000000 ] - [ 0.0414703700000000, -0.0027371300000000, 0.0150579700000000 ] - [ -0.0309204200000000, 0.0099195700000000, -0.0223272700000000 ] - [ -0.0415908700000000, -0.0027643100000000, -0.0150217400000000 ] - [ -0.0413265300000000, -0.0033148200000000, -0.0149888800000000 ] - [ -0.0415147100000000, -0.0027160900000000, -0.0150531100000000 ] - [ -0.0414505500000000, -0.0026635800000000, -0.0150260300000000 ] - [ -0.0414477300000000, -0.0027134600000000, -0.0150771700000000 ] - [ -0.0414605600000000, -0.0027620100000000, -0.0151712000000000 ] - [ -0.0414798800000000, -0.0027038400000000, -0.0151103500000000 ] - [ -0.0412879300000000, 0.0030101700000000, -0.0150067300000000 ] - [ -0.0414696100000000, 0.0027377400000000, -0.0149761100000000 ] - [ -0.0414706000000000, 0.0025371600000000, -0.0150671300000000 ] - [ -0.0415661000000000, 0.0026490900000000, -0.0151060700000000 ] - [ -0.0426979400000000, 0.0009781200000000, -0.0200324700000000 ] - [ -0.0414064800000000, 0.0027512700000000, -0.0151603100000000 ] - [ -0.0414653600000000, 0.0025478700000000, -0.0150066200000000 ] - [ -0.0414984600000000, 0.0026743700000000, -0.0150778000000000 ] - [ 0.0042159000000000, -0.0405877100000000, 0.0133532400000000 ] - [ 0.0014178500000000, -0.0034249700000000, -0.0007653700000000 ] - [ 0.0014370500000000, -0.0032366000000000, -0.0006608900000000 ] - [ 0.0013778200000000, -0.0033845000000000, -0.0006982000000000 ] - [ 0.0013935600000000, -0.0034348900000000, -0.0007333600000000 ] - [ 0.0013719700000000, -0.0034065800000000, -0.0007290200000000 ] - [ 0.0013553400000000, -0.0033927500000000, -0.0006786400000000 ] - [ 0.0013592900000000, -0.0034038700000000, -0.0006869100000000 ] - [ -0.0014151300000000, 0.0032297000000000, 0.0007068000000000 ] - [ -0.0013607400000000, 0.0033887100000000, 0.0007063800000000 ] - [ -0.0013722300000000, 0.0034448000000000, 0.0007184500000000 ] - [ -0.0013849000000000, 0.0034150100000000, 0.0007166500000000 ] - [ -0.0061983600000000, 0.0164790500000000, -0.0048591100000000 ] - [ -0.0013672200000000, 0.0033747600000000, 0.0006882100000000 ] - [ -0.0013772900000000, 0.0033943500000000, 0.0006945200000000 ] - [ -0.0013591700000000, 0.0033934400000000, 0.0007261500000000 ] - [ -0.0030193200000000, -0.0022119700000000, 0.0011521500000000 ] - [ -0.0012824900000000, -0.0033732600000000, 0.0006710100000000 ] - [ -0.0020417900000000, -0.0021943700000000, 0.0001305600000000 ] - [ -0.0013640300000000, -0.0033739100000000, 0.0006557400000000 ] - [ -0.0014258800000000, -0.0034691100000000, 0.0007102000000000 ] - [ -0.0014255400000000, -0.0034129400000000, 0.0006946800000000 ] - [ -0.0013545000000000, -0.0034671900000000, 0.0007324300000000 ] - [ -0.0013769800000000, -0.0034115300000000, 0.0007078300000000 ] - [ 0.0009700600000000, 0.0033558900000000, -0.0016858400000000 ] - [ 0.0014043200000000, 0.0034196700000000, -0.0007207800000000 ] - [ 0.0014626900000000, 0.0034068700000000, -0.0007456200000000 ] - [ 0.0013614100000000, 0.0033995200000000, -0.0007144100000000 ] - [ 0.0011964200000000, 0.0033591800000000, -0.0002827400000000 ] - [ 0.0013515100000000, 0.0034189100000000, -0.0007011700000000 ] - [ 0.0013559800000000, 0.0034056800000000, -0.0006621000000000 ] - [ 0.0013806500000000, 0.0034006700000000, -0.0007027900000000 ] - [ -0.0210498200000000, -0.0076988000000000, -0.0027229300000000 ] - [ -0.0211363200000000, -0.0075460500000000, -0.0023228100000000 ] - [ -0.0215147200000000, -0.0072211000000000, -0.0021971000000000 ] - [ -0.0210347800000000, -0.0074952800000000, -0.0022408900000000 ] - [ -0.0194577400000000, -0.0070436600000000, -0.0009165900000000 ] - [ -0.0214641900000000, -0.0068057400000000, -0.0021140300000000 ] - [ -0.0213359400000000, -0.0074112000000000, -0.0024940200000000 ] - [ -0.0210301000000000, -0.0076611000000000, -0.0024615200000000 ] - [ 0.0217902200000000, -0.0086811000000000, 0.0037245600000000 ] - [ 0.0210433000000000, -0.0079096700000000, 0.0023943200000000 ] - [ 0.0210007700000000, -0.0073494600000000, 0.0024189300000000 ] - [ 0.0213290100000000, -0.0073885100000000, 0.0022693700000000 ] - [ 0.0221070800000000, -0.0071605800000000, 0.0012218000000000 ] - [ 0.0211314400000000, -0.0077945800000000, 0.0023601600000000 ] - [ 0.0211143100000000, -0.0072627900000000, 0.0022491100000000 ] - [ 0.0211986600000000, -0.0074970400000000, 0.0024152500000000 ] - [ 0.0222367800000000, 0.0094500200000000, 0.0017738800000000 ] - [ 0.0209587900000000, 0.0077506600000000, 0.0022807700000000 ] - [ 0.0171448000000000, 0.0137934600000000, 0.0009901300000000 ] - [ 0.0217460500000000, 0.0077215100000000, 0.0025398100000000 ] - [ 0.0213307200000000, 0.0074719000000000, 0.0026653100000000 ] - [ 0.0211142700000000, 0.0076098300000000, 0.0024315600000000 ] - [ 0.0210758200000000, 0.0076620900000000, 0.0024208700000000 ] - [ 0.0211628900000000, 0.0075905000000000, 0.0023471700000000 ] - [ -0.0236830800000000, 0.0048754900000000, -0.0019856500000000 ] - [ -0.0208122500000000, 0.0067752100000000, -0.0032469900000000 ] - [ -0.0212580700000000, 0.0082507400000000, -0.0022611300000000 ] - [ -0.0210149500000000, 0.0076814000000000, -0.0023738200000000 ] - [ -0.0210808500000000, 0.0078265100000000, -0.0021839100000000 ] - [ -0.0211872800000000, 0.0075080300000000, -0.0021997300000000 ] - [ -0.0211669300000000, 0.0077013700000000, -0.0023719300000000 ] - [ -0.0211187700000000, 0.0076730700000000, -0.0023257800000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0181036600000000, 0.0215802000000000, -0.0110902100000000 ] - [ 0.0141523300000000, 0.0232858400000000, -0.0101561400000000 ] - [ 0.0140139300000000, 0.0237911600000000, -0.0104996700000000 ] - [ 0.0138251200000000, 0.0235709400000000, -0.0103209000000000 ] - [ 0.0139020300000000, 0.0232955000000000, -0.0101751200000000 ] - [ 0.0139069600000000, 0.0234151600000000, -0.0103024300000000 ] - [ 0.0139076600000000, 0.0235488500000000, -0.0102681600000000 ] - [ 0.0138320900000000, 0.0235476700000000, -0.0102885900000000 ] - [ -0.0141765300000000, 0.0232552600000000, 0.0102809000000000 ] - [ -0.0134107600000000, 0.0235331900000000, 0.0103635900000000 ] - [ -0.0132651400000000, 0.0242586000000000, 0.0099513500000000 ] - [ -0.0136493200000000, 0.0234590300000000, 0.0106630300000000 ] - [ -0.0137502000000000, 0.0232526700000000, 0.0104406400000000 ] - [ -0.0141207400000000, 0.0232165700000000, 0.0104198000000000 ] - [ -0.0138115700000000, 0.0234143100000000, 0.0102490700000000 ] - [ -0.0139021800000000, 0.0235717300000000, 0.0103735600000000 ] - [ -0.0139266400000000, -0.0235015200000000, 0.0103270400000000 ] - [ -0.0138292900000000, -0.0234925200000000, 0.0103732500000000 ] - [ -0.0138917000000000, -0.0234149200000000, 0.0102395200000000 ] - [ -0.0139339900000000, -0.0234182000000000, 0.0103578400000000 ] - [ -0.0137204200000000, -0.0240212800000000, 0.0101816500000000 ] - [ -0.0136609800000000, -0.0236893400000000, 0.0100815000000000 ] - [ -0.0138857400000000, -0.0231806500000000, 0.0103462400000000 ] - [ -0.0138948200000000, -0.0232999100000000, 0.0103636300000000 ] - [ 0.0140750800000000, -0.0236303100000000, -0.0100854600000000 ] - [ 0.0140521900000000, -0.0235944500000000, -0.0103705200000000 ] - [ 0.0139341200000000, -0.0232756900000000, -0.0101915100000000 ] - [ 0.0138773600000000, -0.0233150000000000, -0.0103413400000000 ] - [ 0.0136570800000000, -0.0233923000000000, -0.0099497100000000 ] - [ 0.0137882100000000, -0.0235274000000000, -0.0102870000000000 ] - [ 0.0139357400000000, -0.0233794900000000, -0.0103156900000000 ] - [ 0.0138826800000000, -0.0234502100000000, -0.0103201200000000 ] - [ 0.0413943200000000, 0.0031022000000000, 0.0162374400000000 ] - [ 0.0415353200000000, 0.0027037400000000, 0.0151383700000000 ] - [ 0.0413557400000000, 0.0029316700000000, 0.0150001900000000 ] - [ 0.0415274600000000, 0.0027111300000000, 0.0150754100000000 ] - [ 0.0415557600000000, 0.0022260600000000, 0.0150490400000000 ] - [ 0.0414656300000000, 0.0026959700000000, 0.0150172700000000 ] - [ 0.0416614500000000, 0.0020974100000000, 0.0147426600000000 ] - [ 0.0415331300000000, 0.0027164100000000, 0.0151199100000000 ] - [ 0.0380463000000000, -0.0047459900000000, 0.0103636500000000 ] - [ 0.0414364500000000, -0.0027563500000000, 0.0150175300000000 ] - [ 0.0415896500000000, -0.0024989700000000, 0.0153233800000000 ] - [ 0.0415826100000000, -0.0026194600000000, 0.0151147000000000 ] - [ 0.0414801000000000, -0.0028072100000000, 0.0151487300000000 ] - [ 0.0414671800000000, -0.0027308300000000, 0.0150987200000000 ] - [ 0.0415263900000000, -0.0026373200000000, 0.0150510000000000 ] - [ 0.0414875000000000, -0.0026736500000000, 0.0151100700000000 ] - [ -0.0525960500000000, -0.0159118800000000, -0.0073016400000000 ] - [ -0.0413734000000000, -0.0026450400000000, -0.0151452100000000 ] - [ -0.0416319200000000, -0.0020972800000000, -0.0151757000000000 ] - [ -0.0414442000000000, -0.0026962700000000, -0.0151137600000000 ] - [ -0.0415118200000000, -0.0027510600000000, -0.0151395300000000 ] - [ -0.0415114200000000, -0.0027015300000000, -0.0150885700000000 ] - [ -0.0414984300000000, -0.0026496600000000, -0.0149955100000000 ] - [ -0.0414808500000000, -0.0027109600000000, -0.0150555000000000 ] - [ -0.0416736000000000, 0.0024056300000000, -0.0151589100000000 ] - [ -0.0414873300000000, 0.0026757800000000, -0.0151911900000000 ] - [ -0.0414890600000000, 0.0028751300000000, -0.0150976700000000 ] - [ -0.0413938600000000, 0.0027637300000000, -0.0150609800000000 ] - [ -0.0402317000000000, 0.0043568400000000, -0.0100757700000000 ] - [ -0.0415570900000000, 0.0026653600000000, -0.0150050100000000 ] - [ -0.0414928900000000, 0.0028701100000000, -0.0151615400000000 ] - [ -0.0414618000000000, 0.0027414000000000, -0.0150878500000000 ] - [ -0.0006629800000000, 0.0334525800000000, -0.0154741100000000 ] - [ 0.0013356000000000, -0.0033713200000000, -0.0006471900000000 ] - [ 0.0013193900000000, -0.0035616400000000, -0.0007510800000000 ] - [ 0.0013790400000000, -0.0034151500000000, -0.0007140000000000 ] - [ 0.0013630300000000, -0.0033635300000000, -0.0006795600000000 ] - [ 0.0013847900000000, -0.0033957000000000, -0.0006813100000000 ] - [ 0.0014003000000000, -0.0034068900000000, -0.0007335400000000 ] - [ 0.0013961600000000, -0.0033950800000000, -0.0007257800000000 ] - [ -0.0013407300000000, 0.0035698400000000, 0.0007057100000000 ] - [ -0.0013966100000000, 0.0034158900000000, 0.0007051800000000 ] - [ -0.0013835200000000, 0.0033564900000000, 0.0006945200000000 ] - [ -0.0013709900000000, 0.0033864300000000, 0.0006967500000000 ] - [ 0.0031626000000000, -0.0090051200000000, 0.0059982800000000 ] - [ -0.0013861200000000, 0.0034239700000000, 0.0007255500000000 ] - [ -0.0013787400000000, 0.0034057900000000, 0.0007204500000000 ] - [ -0.0013990500000000, 0.0034073100000000, 0.0006865200000000 ] - [ 0.0002626200000000, -0.0045975100000000, 0.0002441800000000 ] - [ -0.0014764600000000, -0.0034320300000000, 0.0007387200000000 ] - [ -0.0007168800000000, -0.0045808000000000, 0.0012498800000000 ] - [ -0.0013960200000000, -0.0034335500000000, 0.0007556900000000 ] - [ -0.0013315200000000, -0.0033389000000000, 0.0007002900000000 ] - [ -0.0013338300000000, -0.0033959600000000, 0.0007152400000000 ] - [ -0.0014045000000000, -0.0033381600000000, 0.0006771100000000 ] - [ -0.0013819700000000, -0.0033937800000000, 0.0007023500000000 ] - [ 0.0017915300000000, 0.0034543800000000, 0.0002716200000000 ] - [ 0.0013549600000000, 0.0033882400000000, -0.0006875200000000 ] - [ 0.0012965800000000, 0.0034013800000000, -0.0006637900000000 ] - [ 0.0013975300000000, 0.0034079900000000, -0.0006953600000000 ] - [ 0.0015624800000000, 0.0034559400000000, -0.0011191400000000 ] - [ 0.0014062700000000, 0.0033871200000000, -0.0007092100000000 ] - [ 0.0014020700000000, 0.0033985400000000, -0.0007428200000000 ] - [ 0.0013792200000000, 0.0034094300000000, -0.0007058800000000 ] - [ -0.0212364400000000, -0.0075012600000000, -0.0019991300000000 ] - [ -0.0211574600000000, -0.0076529400000000, -0.0023993700000000 ] - [ -0.0207742400000000, -0.0079742500000000, -0.0025204100000000 ] - [ -0.0212564800000000, -0.0077016900000000, -0.0024781800000000 ] - [ -0.0228931900000000, -0.0081997000000000, -0.0038319200000000 ] - [ -0.0208105000000000, -0.0083986400000000, -0.0026163600000000 ] - [ -0.0209532100000000, -0.0077863400000000, -0.0022216700000000 ] - [ -0.0212604900000000, -0.0075340700000000, -0.0022573600000000 ] - [ 0.0204991900000000, -0.0065229400000000, 0.0009842100000000 ] - [ 0.0212471500000000, -0.0072871100000000, 0.0023261100000000 ] - [ 0.0212904700000000, -0.0078437700000000, 0.0022960800000000 ] - [ 0.0209650400000000, -0.0078071500000000, 0.0024478700000000 ] - [ 0.0202108500000000, -0.0079978900000000, 0.0034655200000000 ] - [ 0.0211572000000000, -0.0073988400000000, 0.0023578900000000 ] - [ 0.0211757200000000, -0.0079395700000000, 0.0024669700000000 ] - [ 0.0210933400000000, -0.0077009200000000, 0.0023041800000000 ] - [ 0.0200519200000000, 0.0057579100000000, 0.0029512400000000 ] - [ 0.0213305500000000, 0.0074517800000000, 0.0024371000000000 ] - [ 0.0252438300000000, 0.0011884700000000, 0.0038220800000000 ] - [ 0.0205545600000000, 0.0074740500000000, 0.0021823800000000 ] - [ 0.0209596400000000, 0.0077270800000000, 0.0020522300000000 ] - [ 0.0211772100000000, 0.0075891500000000, 0.0022863500000000 ] - [ 0.0212162200000000, 0.0075345700000000, 0.0022910900000000 ] - [ 0.0211289600000000, 0.0076057800000000, 0.0023685600000000 ] - [ -0.0186211800000000, 0.0103250900000000, -0.0027213700000000 ] - [ -0.0214776700000000, 0.0084224300000000, -0.0014598100000000 ] - [ -0.0210336900000000, 0.0069509000000000, -0.0024555000000000 ] - [ -0.0212771600000000, 0.0075177600000000, -0.0023413400000000 ] - [ -0.0212120600000000, 0.0073725700000000, -0.0025390000000000 ] - [ -0.0211029300000000, 0.0076923100000000, -0.0025205200000000 ] - [ -0.0211223600000000, 0.0074966000000000, -0.0023463200000000 ] - [ -0.0211727900000000, 0.0075259000000000, -0.0023931500000000 ]- atom: 65 displacement: [ -0.0013021317245672, 0.0000000000000000, 0.0099148602093966 ] forces: - [ 0.0020777200000000, 0.0252543600000000, -0.0087198900000000 ] - [ 0.0138443400000000, 0.0233063600000000, -0.0100867000000000 ] - [ 0.0137797000000000, 0.0232130700000000, -0.0101182600000000 ] - [ 0.0139239700000000, 0.0234897300000000, -0.0102361100000000 ] - [ 0.0138982300000000, 0.0236659600000000, -0.0104932300000000 ] - [ 0.0136460700000000, 0.0231695400000000, -0.0106132000000000 ] - [ 0.0138834200000000, 0.0234430900000000, -0.0103845500000000 ] - [ 0.0139157000000000, 0.0234711600000000, -0.0103706400000000 ] - [ -0.0136754300000000, 0.0236228800000000, 0.0102484900000000 ] - [ -0.0142890000000000, 0.0233968900000000, 0.0102858300000000 ] - [ -0.0134699400000000, 0.0237649600000000, 0.0100947400000000 ] - [ -0.0139258500000000, 0.0235602100000000, 0.0103709100000000 ] - [ -0.0141666700000000, 0.0240565000000000, 0.0102526500000000 ] - [ -0.0139634600000000, 0.0234665300000000, 0.0102807400000000 ] - [ -0.0139686000000000, 0.0234079300000000, 0.0103183900000000 ] - [ -0.0138597900000000, 0.0234210800000000, 0.0103043400000000 ] - [ -0.0138763400000000, -0.0230486700000000, 0.0099657800000000 ] - [ -0.0140013200000000, -0.0234676800000000, 0.0101691500000000 ] - [ -0.0138414300000000, -0.0235007700000000, 0.0102241600000000 ] - [ -0.0138618900000000, -0.0235075700000000, 0.0102483400000000 ] - [ -0.0138066700000000, -0.0233674500000000, 0.0106331900000000 ] - [ -0.0140899300000000, -0.0233642700000000, 0.0104465000000000 ] - [ -0.0137445600000000, -0.0234158200000000, 0.0107759800000000 ] - [ -0.0138672200000000, -0.0235684200000000, 0.0104236800000000 ] - [ 0.0142021600000000, -0.0235093600000000, -0.0092248600000000 ] - [ 0.0139567500000000, -0.0235925000000000, -0.0102758100000000 ] - [ 0.0138280800000000, -0.0235682900000000, -0.0103771500000000 ] - [ 0.0139514900000000, -0.0235000100000000, -0.0103014500000000 ] - [ 0.0143919700000000, -0.0234589000000000, -0.0104021100000000 ] - [ 0.0132945100000000, -0.0238135000000000, -0.0102294500000000 ] - [ 0.0139215500000000, -0.0235062500000000, -0.0103433800000000 ] - [ 0.0138711200000000, -0.0233782900000000, -0.0102822100000000 ] - [ 0.0416186200000000, 0.0024103200000000, 0.0142015200000000 ] - [ 0.0413787300000000, 0.0027168800000000, 0.0149878100000000 ] - [ 0.0415802900000000, 0.0025232800000000, 0.0151501200000000 ] - [ 0.0414742200000000, 0.0026544200000000, 0.0150411100000000 ] - [ 0.0416077600000000, 0.0028692800000000, 0.0155552800000000 ] - [ 0.0414154100000000, 0.0027207200000000, 0.0151231200000000 ] - [ 0.0415211000000000, 0.0031266800000000, 0.0153128000000000 ] - [ 0.0414531400000000, 0.0026759800000000, 0.0150781400000000 ] - [ 0.0432055100000000, 0.0005426400000000, 0.0167495100000000 ] - [ 0.0413966900000000, -0.0027025800000000, 0.0151463500000000 ] - [ 0.0413678800000000, -0.0025961200000000, 0.0151746900000000 ] - [ 0.0414976800000000, -0.0027382000000000, 0.0151342300000000 ] - [ 0.0417008500000000, -0.0024439700000000, 0.0147253900000000 ] - [ 0.0414489900000000, -0.0026805600000000, 0.0150146900000000 ] - [ 0.0414420900000000, -0.0027521600000000, 0.0149654800000000 ] - [ 0.0414492100000000, -0.0027559300000000, 0.0150789200000000 ] - [ -0.0519245200000000, -0.0145068400000000, -0.0064837200000000 ] - [ -0.0411640300000000, -0.0028216300000000, -0.0149045800000000 ] - [ -0.0413228800000000, -0.0032877400000000, -0.0149093100000000 ] - [ -0.0414986400000000, -0.0027015600000000, -0.0150722600000000 ] - [ -0.0412787800000000, -0.0028257900000000, -0.0153022200000000 ] - [ -0.0415552900000000, -0.0027415500000000, -0.0152200000000000 ] - [ -0.0414262500000000, -0.0027754200000000, -0.0151240300000000 ] - [ -0.0415165000000000, -0.0026996400000000, -0.0151047100000000 ] - [ -0.0413011100000000, 0.0028580700000000, -0.0156398000000000 ] - [ -0.0415864700000000, 0.0026964400000000, -0.0151631500000000 ] - [ -0.0414760700000000, 0.0026487200000000, -0.0151423300000000 ] - [ -0.0414597900000000, 0.0026819900000000, -0.0151124200000000 ] - [ -0.0354894600000000, 0.0003721300000000, -0.0002084200000000 ] - [ -0.0414927900000000, 0.0027483500000000, -0.0150178400000000 ] - [ -0.0415273000000000, 0.0026455400000000, -0.0150387400000000 ] - [ -0.0414904400000000, 0.0026840600000000, -0.0150706700000000 ] - [ 0.0177775900000000, 0.0105902900000000, -0.0351841900000000 ] - [ 0.0013889900000000, -0.0034662800000000, -0.0007090900000000 ] - [ 0.0014337200000000, -0.0033647200000000, -0.0007790600000000 ] - [ 0.0013708600000000, -0.0033945000000000, -0.0007109200000000 ] - [ 0.0014297700000000, -0.0034346400000000, -0.0006121800000000 ] - [ 0.0013920500000000, -0.0034232100000000, -0.0006839800000000 ] - [ 0.0013570300000000, -0.0033742000000000, -0.0006533300000000 ] - [ 0.0013678300000000, -0.0033805600000000, -0.0006907100000000 ] - [ -0.0013714700000000, 0.0034078400000000, 0.0008759400000000 ] - [ -0.0013575500000000, 0.0033999700000000, 0.0007443300000000 ] - [ -0.0013744600000000, 0.0034189400000000, 0.0007722600000000 ] - [ -0.0013851100000000, 0.0034131800000000, 0.0007247600000000 ] - [ -0.0009492800000000, -0.0013758300000000, -0.0017537900000000 ] - [ -0.0013554600000000, 0.0033836700000000, 0.0006960500000000 ] - [ -0.0013224700000000, 0.0033903900000000, 0.0006784500000000 ] - [ -0.0013807000000000, 0.0034226000000000, 0.0007071400000000 ] - [ -0.0026746000000000, -0.0029494800000000, 0.0014395700000000 ] - [ -0.0012869400000000, -0.0033590400000000, 0.0007053300000000 ] - [ -0.0010881900000000, -0.0040598800000000, 0.0016421100000000 ] - [ -0.0013601300000000, -0.0033626500000000, 0.0006949300000000 ] - [ -0.0014542300000000, -0.0034334600000000, 0.0007439400000000 ] - [ -0.0013606200000000, -0.0034093800000000, 0.0007008600000000 ] - [ -0.0013176400000000, -0.0034150200000000, 0.0007618000000000 ] - [ -0.0013800900000000, -0.0034013900000000, 0.0006979900000000 ] - [ 0.0011591900000000, 0.0029722600000000, 0.0006952400000000 ] - [ 0.0013640500000000, 0.0033975000000000, -0.0007368200000000 ] - [ 0.0014337600000000, 0.0033668100000000, -0.0007298000000000 ] - [ 0.0013529200000000, 0.0034072600000000, -0.0007019500000000 ] - [ 0.0010327900000000, 0.0043253000000000, 0.0006786000000000 ] - [ 0.0014977400000000, 0.0034266300000000, -0.0007196400000000 ] - [ 0.0013896500000000, 0.0034573000000000, -0.0007355900000000 ] - [ 0.0013884600000000, 0.0034160200000000, -0.0006996200000000 ] - [ -0.0214542600000000, -0.0075853700000000, -0.0019496200000000 ] - [ -0.0208749000000000, -0.0077239700000000, -0.0020281300000000 ] - [ -0.0214735600000000, -0.0074826000000000, -0.0021232400000000 ] - [ -0.0210527100000000, -0.0075335800000000, -0.0022046600000000 ] - [ -0.0189898700000000, -0.0049750800000000, -0.0035365100000000 ] - [ -0.0212971400000000, -0.0075690100000000, -0.0019795200000000 ] - [ -0.0212154200000000, -0.0078912700000000, -0.0026807900000000 ] - [ -0.0211488400000000, -0.0076101800000000, -0.0024143800000000 ] - [ 0.0218878300000000, -0.0077731400000000, 0.0040138200000000 ] - [ 0.0211725700000000, -0.0077784900000000, 0.0024585500000000 ] - [ 0.0212404100000000, -0.0075337600000000, 0.0024935800000000 ] - [ 0.0209890400000000, -0.0076019300000000, 0.0024422600000000 ] - [ 0.0181078000000000, -0.0098822900000000, 0.0046804600000000 ] - [ 0.0218248000000000, -0.0078821500000000, 0.0021851800000000 ] - [ 0.0210213900000000, -0.0072500000000000, 0.0024413300000000 ] - [ 0.0211238100000000, -0.0075403200000000, 0.0022070200000000 ] - [ 0.0220411500000000, 0.0088696300000000, 0.0014988800000000 ] - [ 0.0211156100000000, 0.0075472300000000, 0.0022424700000000 ] - [ 0.0228053500000000, 0.0058994600000000, 0.0005528000000000 ] - [ 0.0205625900000000, 0.0077276500000000, 0.0022788600000000 ] - [ 0.0211636000000000, 0.0074579200000000, 0.0026380500000000 ] - [ 0.0213092100000000, 0.0074457700000000, 0.0025591800000000 ] - [ 0.0209319600000000, 0.0077761800000000, 0.0026202600000000 ] - [ 0.0211890600000000, 0.0078837900000000, 0.0025159200000000 ] - [ -0.0259768800000000, 0.0082248600000000, -0.0002563700000000 ] - [ -0.0204663600000000, 0.0070164000000000, -0.0031681800000000 ] - [ -0.0212648100000000, 0.0077157400000000, -0.0023831300000000 ] - [ -0.0210527900000000, 0.0077011900000000, -0.0024128600000000 ] - [ -0.0204383500000000, 0.0073402300000000, -0.0002313600000000 ] - [ -0.0212308900000000, 0.0073845100000000, -0.0022158100000000 ] - [ -0.0211542700000000, 0.0076852900000000, -0.0022939300000000 ] - [ -0.0211390800000000, 0.0076572800000000, -0.0023175500000000 ]- atom: 65 displacement: [ 0.0013021317245672, 0.0000000000000000, -0.0099148602093966 ] forces: - [ 0.0257373500000000, 0.0216832200000000, -0.0117651700000000 ] - [ 0.0139187600000000, 0.0236296200000000, -0.0105124100000000 ] - [ 0.0139863100000000, 0.0237251000000000, -0.0104832200000000 ] - [ 0.0138402800000000, 0.0234492400000000, -0.0103655900000000 ] - [ 0.0138653800000000, 0.0232715800000000, -0.0101098400000000 ] - [ 0.0141110800000000, 0.0237651000000000, -0.0099906200000000 ] - [ 0.0138789500000000, 0.0234971900000000, -0.0102173900000000 ] - [ 0.0138468800000000, 0.0234676800000000, -0.0102317100000000 ] - [ -0.0140905200000000, 0.0233197900000000, 0.0103571500000000 ] - [ -0.0134782000000000, 0.0235399700000000, 0.0103190100000000 ] - [ -0.0143009300000000, 0.0231650800000000, 0.0105118600000000 ] - [ -0.0138457700000000, 0.0233823500000000, 0.0102297800000000 ] - [ -0.0136013600000000, 0.0228866300000000, 0.0103543500000000 ] - [ -0.0137948200000000, 0.0234790900000000, 0.0103215500000000 ] - [ -0.0137942100000000, 0.0235313400000000, 0.0102900800000000 ] - [ -0.0139009700000000, 0.0235190300000000, 0.0103001600000000 ] - [ -0.0138894400000000, -0.0238861000000000, 0.0106373600000000 ] - [ -0.0137673600000000, -0.0234727100000000, 0.0104344500000000 ] - [ -0.0139225100000000, -0.0234396400000000, 0.0103819300000000 ] - [ -0.0139040200000000, -0.0234310500000000, 0.0103577200000000 ] - [ -0.0139507800000000, -0.0235706700000000, 0.0099723300000000 ] - [ -0.0136748100000000, -0.0235786000000000, 0.0101611300000000 ] - [ -0.0140177400000000, -0.0235218300000000, 0.0098301900000000 ] - [ -0.0139000700000000, -0.0233663100000000, 0.0101808700000000 ] - [ 0.0135797300000000, -0.0234509900000000, -0.0113721400000000 ] - [ 0.0137992800000000, -0.0233478400000000, -0.0103244300000000 ] - [ 0.0139396800000000, -0.0233704800000000, -0.0102243700000000 ] - [ 0.0138099600000000, -0.0234391000000000, -0.0103020500000000 ] - [ 0.0133713000000000, -0.0234809700000000, -0.0101890900000000 ] - [ 0.0144655900000000, -0.0231292500000000, -0.0103713700000000 ] - [ 0.0138422300000000, -0.0234331100000000, -0.0102586900000000 ] - [ 0.0138910000000000, -0.0235603000000000, -0.0103185800000000 ] - [ 0.0413325800000000, 0.0030033300000000, 0.0159646500000000 ] - [ 0.0415708000000000, 0.0026973600000000, 0.0151767400000000 ] - [ 0.0413714300000000, 0.0028827900000000, 0.0150192400000000 ] - [ 0.0414757800000000, 0.0027612500000000, 0.0151247400000000 ] - [ 0.0413421100000000, 0.0025427000000000, 0.0146107900000000 ] - [ 0.0415333100000000, 0.0026918500000000, 0.0150458300000000 ] - [ 0.0414201500000000, 0.0022705800000000, 0.0148605900000000 ] - [ 0.0414934800000000, 0.0027297500000000, 0.0150859200000000 ] - [ 0.0397280100000000, -0.0056449800000000, 0.0135358000000000 ] - [ 0.0415506800000000, -0.0027127100000000, 0.0150172800000000 ] - [ 0.0415831100000000, -0.0028144500000000, 0.0149856100000000 ] - [ 0.0414515300000000, -0.0026772600000000, 0.0150285200000000 ] - [ 0.0412561900000000, -0.0029635000000000, 0.0154331000000000 ] - [ 0.0415011700000000, -0.0027336800000000, 0.0151484100000000 ] - [ 0.0415056800000000, -0.0026609100000000, 0.0152034700000000 ] - [ 0.0414969100000000, -0.0026531100000000, 0.0150896000000000 ] - [ -0.0313745300000000, 0.0085559800000000, -0.0234859200000000 ] - [ -0.0417902800000000, -0.0025887100000000, -0.0152569900000000 ] - [ -0.0416267300000000, -0.0021358900000000, -0.0152514500000000 ] - [ -0.0414528400000000, -0.0027104600000000, -0.0150886400000000 ] - [ -0.0416722600000000, -0.0025930500000000, -0.0148716800000000 ] - [ -0.0413981000000000, -0.0026728300000000, -0.0149480800000000 ] - [ -0.0415240000000000, -0.0026364800000000, -0.0150355200000000 ] - [ -0.0414348400000000, -0.0027109700000000, -0.0150574600000000 ] - [ -0.0416471000000000, 0.0025525500000000, -0.0145315000000000 ] - [ -0.0413663400000000, 0.0027126000000000, -0.0149988300000000 ] - [ -0.0414760600000000, 0.0027648900000000, -0.0150153900000000 ] - [ -0.0414912600000000, 0.0027270500000000, -0.0150505700000000 ] - [ -0.0479787500000000, 0.0053020800000000, -0.0311665700000000 ] - [ -0.0414650400000000, 0.0026659300000000, -0.0151412500000000 ] - [ -0.0414228300000000, 0.0027689800000000, -0.0151259400000000 ] - [ -0.0414606700000000, 0.0027296800000000, -0.0150937600000000 ] - [ -0.0140998700000000, -0.0173506200000000, 0.0343949200000000 ] - [ 0.0013654800000000, -0.0033356500000000, -0.0007083900000000 ] - [ 0.0013288400000000, -0.0034455300000000, -0.0006356300000000 ] - [ 0.0013866800000000, -0.0034136000000000, -0.0007056500000000 ] - [ 0.0013231000000000, -0.0033702200000000, -0.0007973800000000 ] - [ 0.0013551200000000, -0.0033728800000000, -0.0007307800000000 ] - [ 0.0014014400000000, -0.0034302200000000, -0.0007612100000000 ] - [ 0.0013861200000000, -0.0034213700000000, -0.0007220200000000 ] - [ -0.0013801900000000, 0.0033932400000000, 0.0005399100000000 ] - [ -0.0013963300000000, 0.0033992800000000, 0.0006720700000000 ] - [ -0.0013851900000000, 0.0033914300000000, 0.0006432800000000 ] - [ -0.0013698100000000, 0.0033890500000000, 0.0006931800000000 ] - [ -0.0018047800000000, 0.0081596300000000, 0.0031987600000000 ] - [ -0.0014013800000000, 0.0034194000000000, 0.0007228800000000 ] - [ -0.0014325600000000, 0.0034101200000000, 0.0007376400000000 ] - [ -0.0013798100000000, 0.0033892300000000, 0.0007097400000000 ] - [ -0.0000804600000000, -0.0038782900000000, -0.0000196000000000 ] - [ -0.0014752300000000, -0.0034534500000000, 0.0007098200000000 ] - [ -0.0016813100000000, -0.0027304000000000, -0.0002376600000000 ] - [ -0.0013985600000000, -0.0034490300000000, 0.0007186600000000 ] - [ -0.0013030400000000, -0.0033796900000000, 0.0006688000000000 ] - [ -0.0014006000000000, -0.0034066000000000, 0.0007118900000000 ] - [ -0.0014381400000000, -0.0033902100000000, 0.0006504800000000 ] - [ -0.0013697500000000, -0.0034030100000000, 0.0007172100000000 ] - [ 0.0015945800000000, 0.0038440700000000, -0.0021099000000000 ] - [ 0.0013892200000000, 0.0034073800000000, -0.0006750400000000 ] - [ 0.0013237300000000, 0.0034448000000000, -0.0006800500000000 ] - [ 0.0014050100000000, 0.0034014000000000, -0.0007083700000000 ] - [ 0.0017250400000000, 0.0024868500000000, -0.0020914000000000 ] - [ 0.0012562900000000, 0.0033806200000000, -0.0006926100000000 ] - [ 0.0013637700000000, 0.0033482800000000, -0.0006758400000000 ] - [ 0.0013709100000000, 0.0034008700000000, -0.0007127500000000 ] - [ -0.0208296000000000, -0.0076117500000000, -0.0027671000000000 ] - [ -0.0214013000000000, -0.0074735700000000, -0.0026777000000000 ] - [ -0.0208112300000000, -0.0077134900000000, -0.0025896100000000 ] - [ -0.0212307700000000, -0.0076604700000000, -0.0025092500000000 ] - [ -0.0233223600000000, -0.0102368900000000, -0.0012079900000000 ] - [ -0.0209711500000000, -0.0076264600000000, -0.0027426300000000 ] - [ -0.0210699900000000, -0.0073050500000000, -0.0020362400000000 ] - [ -0.0211353900000000, -0.0075827900000000, -0.0023014300000000 ] - [ 0.0204006900000000, -0.0074012000000000, 0.0007145700000000 ] - [ 0.0211141300000000, -0.0074176200000000, 0.0022554300000000 ] - [ 0.0210411900000000, -0.0076596400000000, 0.0022227200000000 ] - [ 0.0212991400000000, -0.0075908100000000, 0.0022736800000000 ] - [ 0.0242254900000000, -0.0052561700000000, -0.0000668800000000 ] - [ 0.0204641300000000, -0.0073142700000000, 0.0025246500000000 ] - [ 0.0212596300000000, -0.0079496200000000, 0.0022737100000000 ] - [ 0.0211573200000000, -0.0076537000000000, 0.0025080100000000 ] - [ 0.0202414900000000, 0.0063275300000000, 0.0032166500000000 ] - [ 0.0211675400000000, 0.0076470100000000, 0.0024754100000000 ] - [ 0.0194820500000000, 0.0092474800000000, 0.0041738500000000 ] - [ 0.0217248100000000, 0.0074658700000000, 0.0024432400000000 ] - [ 0.0211197600000000, 0.0077304400000000, 0.0020774600000000 ] - [ 0.0209773600000000, 0.0077462800000000, 0.0021572700000000 ] - [ 0.0213477500000000, 0.0074168900000000, 0.0020883500000000 ] - [ 0.0210950700000000, 0.0073131900000000, 0.0021997800000000 ] - [ -0.0163924900000000, 0.0069864100000000, -0.0044063000000000 ] - [ -0.0218029900000000, 0.0081829200000000, -0.0015475500000000 ] - [ -0.0210223600000000, 0.0074823600000000, -0.0023267900000000 ] - [ -0.0212316600000000, 0.0074879000000000, -0.0023003900000000 ] - [ -0.0218288700000000, 0.0078459600000000, -0.0044487900000000 ] - [ -0.0210536200000000, 0.0078132000000000, -0.0024977400000000 ] - [ -0.0211298600000000, 0.0075076700000000, -0.0024212900000000 ] - [ -0.0211437900000000, 0.0075341600000000, -0.0023960900000000 ]- atom: 97 displacement: [ 0.0099999974717060, 0.0000000000000000, 0.0000071109685146 ] forces: - [ 0.0135352700000000, 0.0233881600000000, -0.0102200200000000 ] - [ 0.0147626200000000, 0.0237184800000000, -0.0111363900000000 ] - [ 0.0136334600000000, 0.0235507600000000, -0.0102310200000000 ] - [ 0.0139910800000000, 0.0234216600000000, -0.0103025500000000 ] - [ 0.0126763600000000, 0.0231825000000000, -0.0108524700000000 ] - [ 0.0258219500000000, 0.0172079000000000, -0.0154311700000000 ] - [ 0.0135807500000000, 0.0236828400000000, -0.0106489600000000 ] - [ 0.0139161700000000, 0.0229384900000000, -0.0101364900000000 ] - [ -0.0129281700000000, 0.0234458300000000, 0.0103025000000000 ] - [ -0.0145214500000000, 0.0235341900000000, 0.0104129800000000 ] - [ -0.0104115200000000, 0.0248775900000000, 0.0125365400000000 ] - [ -0.0152430900000000, 0.0233278600000000, 0.0102299600000000 ] - [ -0.0136310100000000, 0.0235586800000000, 0.0103308300000000 ] - [ -0.0142483000000000, 0.0235150500000000, 0.0103713100000000 ] - [ -0.0132632300000000, 0.0237844600000000, 0.0110575100000000 ] - [ -0.0145389900000000, 0.0235887700000000, 0.0101269500000000 ] - [ -0.0128395200000000, -0.0223525900000000, 0.0101036300000000 ] - [ -0.0144276800000000, -0.0236620100000000, 0.0101678300000000 ] - [ -0.0081774800000000, -0.0185339000000000, 0.0059796000000000 ] - [ -0.0157171300000000, -0.0233245700000000, 0.0102823200000000 ] - [ -0.0136020100000000, -0.0234019200000000, 0.0102961700000000 ] - [ -0.0142067200000000, -0.0234839200000000, 0.0102715800000000 ] - [ -0.0134584700000000, -0.0236216400000000, 0.0099862500000000 ] - [ -0.0142848200000000, -0.0234980000000000, 0.0103465800000000 ] - [ 0.0124887300000000, -0.0240371500000000, -0.0099926100000000 ] - [ 0.0260727100000000, -0.0307276900000000, 0.0012744500000000 ] - [ 0.0133768900000000, -0.0227719200000000, -0.0097094200000000 ] - [ 0.0141248700000000, -0.0237826100000000, -0.0104519600000000 ] - [ 0.0134136900000000, -0.0238813100000000, -0.0106241500000000 ] - [ 0.0144238700000000, -0.0235533800000000, -0.0087357100000000 ] - [ 0.0136921700000000, -0.0234333400000000, -0.0103486800000000 ] - [ 0.0139562400000000, -0.0234852400000000, -0.0101563500000000 ] - [ 0.0415503800000000, 0.0021751200000000, 0.0149944600000000 ] - [ 0.0409375100000000, 0.0033126000000000, 0.0151478600000000 ] - [ 0.0637045400000000, -0.0055293600000000, 0.0135385500000000 ] - [ 0.0377805900000000, 0.0017529400000000, 0.0151328500000000 ] - [ 0.0415380700000000, 0.0024655500000000, 0.0148652000000000 ] - [ 0.0412997800000000, 0.0028861500000000, 0.0151946800000000 ] - [ 0.0418137900000000, 0.0027641100000000, 0.0146972800000000 ] - [ 0.0413026100000000, 0.0026118200000000, 0.0148902300000000 ] - [ 0.0418469700000000, -0.0029353300000000, 0.0155178700000000 ] - [ 0.0409701700000000, -0.0022533700000000, 0.0145007200000000 ] - [ 0.0419277300000000, -0.0020077600000000, 0.0160849400000000 ] - [ 0.0413292900000000, -0.0029286700000000, 0.0149382100000000 ] - [ 0.0419683100000000, -0.0032491000000000, 0.0141357700000000 ] - [ 0.0409793500000000, -0.0022670700000000, 0.0155455600000000 ] - [ 0.0422343300000000, -0.0020045100000000, 0.0145981000000000 ] - [ 0.0407059800000000, -0.0033883000000000, 0.0151983600000000 ] - [ -0.0409907700000000, -0.0032540500000000, -0.0138992300000000 ] - [ -0.0421928900000000, -0.0026217500000000, -0.0156698900000000 ] - [ -0.0411218800000000, -0.0027665400000000, -0.0148560800000000 ] - [ -0.0416177700000000, -0.0026293900000000, -0.0152126500000000 ] - [ -0.0387967700000000, -0.0031466100000000, -0.0153814600000000 ] - [ -0.0428048300000000, -0.0026924300000000, -0.0147042600000000 ] - [ -0.0411249900000000, -0.0027234200000000, -0.0150815400000000 ] - [ -0.0417219900000000, -0.0026403700000000, -0.0150635500000000 ] - [ -0.0329636700000000, 0.0133076000000000, -0.0171273700000000 ] - [ -0.0429891400000000, 0.0028750700000000, -0.0156861800000000 ] - [ -0.0406929800000000, 0.0036141200000000, -0.0147663100000000 ] - [ -0.0419536100000000, 0.0021761700000000, -0.0152593700000000 ] - [ -0.0412956500000000, 0.0024577000000000, -0.0150905500000000 ] - [ -0.0417044000000000, 0.0027081000000000, -0.0152586000000000 ] - [ -0.0413063400000000, 0.0028632200000000, -0.0147037300000000 ] - [ -0.0416046900000000, 0.0026604500000000, -0.0151423700000000 ] - [ 0.0017165500000000, -0.0033050600000000, -0.0009776700000000 ] - [ 0.0013743600000000, -0.0033862700000000, -0.0004410000000000 ] - [ 0.0014482200000000, -0.0037698200000000, -0.0010336900000000 ] - [ 0.0013364000000000, -0.0032862900000000, -0.0006216400000000 ] - [ 0.0026664200000000, -0.0016549300000000, 0.0016654700000000 ] - [ 0.0022320600000000, -0.0037199500000000, -0.0007563100000000 ] - [ 0.0016692700000000, -0.0035903100000000, -0.0007426300000000 ] - [ 0.0013138400000000, -0.0032836400000000, -0.0007211200000000 ] - [ -0.0014980400000000, 0.0044904000000000, 0.0015993700000000 ] - [ -0.0013177100000000, 0.0032141400000000, 0.0006898200000000 ] - [ -0.0029489600000000, -0.0006752200000000, 0.0021929600000000 ] - [ -0.0011679300000000, 0.0039890500000000, 0.0001550900000000 ] - [ -0.0015168400000000, 0.0035837600000000, 0.0007130600000000 ] - [ -0.0012415600000000, 0.0033672200000000, 0.0008932100000000 ] - [ -0.0015957400000000, 0.0033282600000000, 0.0004706300000000 ] - [ -0.0012737500000000, 0.0034144700000000, 0.0007706200000000 ] - [ -0.0014296300000000, -0.0033705100000000, 0.0005802400000000 ] - [ -0.0012995800000000, -0.0034548100000000, 0.0007000700000000 ] - [ -0.0019759500000000, -0.0043590900000000, -0.0024711400000000 ] - [ -0.0011275000000000, -0.0033893800000000, 0.0014200600000000 ] - [ -0.0016208300000000, -0.0032569400000000, 0.0007767500000000 ] - [ -0.0012225000000000, -0.0035850200000000, 0.0005704100000000 ] - [ -0.0015393200000000, -0.0040479000000000, 0.0014385900000000 ] - [ -0.0012993700000000, -0.0032999100000000, 0.0007464600000000 ] - [ 0.0067819400000000, 0.0059677200000000, -0.0048969500000000 ] - [ 0.0026702300000000, 0.0030717500000000, 0.0001354600000000 ] - [ 0.0015755200000000, 0.0035149300000000, -0.0008020300000000 ] - [ 0.0012427400000000, 0.0032700900000000, -0.0006323800000000 ] - [ 0.0022250200000000, 0.0033363900000000, 0.0001027700000000 ] - [ 0.0013714600000000, 0.0034437400000000, -0.0007954700000000 ] - [ 0.0014818400000000, 0.0034239600000000, -0.0007043900000000 ] - [ 0.0013328600000000, 0.0033746600000000, -0.0007083400000000 ] - [ -0.0992657500000000, -0.0027342800000000, 0.0036776500000000 ] - [ -0.0171738000000000, -0.0081604500000000, -0.0021523900000000 ] - [ -0.0221148500000000, -0.0081082000000000, -0.0021549100000000 ] - [ -0.0202546400000000, -0.0076079900000000, -0.0022656300000000 ] - [ -0.0232180600000000, -0.0074015900000000, -0.0029697000000000 ] - [ -0.0202522900000000, -0.0076538600000000, -0.0019671900000000 ] - [ -0.0216681400000000, -0.0076432900000000, -0.0025081300000000 ] - [ -0.0206637400000000, -0.0076743500000000, -0.0023416100000000 ] - [ 0.0243735400000000, -0.0048822200000000, 0.0023044200000000 ] - [ 0.0219612600000000, -0.0132217000000000, 0.0040816800000000 ] - [ 0.0243782600000000, -0.0116332600000000, 0.0013644500000000 ] - [ 0.0219878800000000, -0.0037816300000000, 0.0037234800000000 ] - [ 0.0217087500000000, -0.0072448500000000, 0.0027285400000000 ] - [ 0.0209655000000000, -0.0082905400000000, 0.0020372300000000 ] - [ 0.0217063600000000, -0.0077142700000000, 0.0025421200000000 ] - [ 0.0209684300000000, -0.0074243800000000, 0.0021763900000000 ] - [ 0.0214898000000000, 0.0074774900000000, 0.0022579500000000 ] - [ 0.0207730100000000, 0.0074167400000000, 0.0023730800000000 ] - [ 0.0227218900000000, 0.0070841800000000, 0.0012918600000000 ] - [ 0.0212603200000000, 0.0100201400000000, 0.0045863400000000 ] - [ 0.0216507000000000, 0.0078320700000000, 0.0026188100000000 ] - [ 0.0209486200000000, 0.0073028100000000, 0.0020615400000000 ] - [ 0.0244631900000000, 0.0071188900000000, 0.0059175500000000 ] - [ 0.0269188900000000, 0.0123259900000000, -0.0068182400000000 ] - [ -0.0263206100000000, 0.0065015800000000, -0.0035139900000000 ] - [ -0.0194614900000000, 0.0076986500000000, -0.0022212300000000 ] - [ -0.0224234900000000, 0.0080220200000000, -0.0024432500000000 ] - [ -0.0203051200000000, 0.0076934500000000, -0.0021844100000000 ] - [ -0.0263075000000000, 0.0069584100000000, -0.0047823800000000 ] - [ -0.0194595000000000, 0.0076550400000000, -0.0021940900000000 ] - [ -0.0224188000000000, 0.0082793900000000, -0.0035417100000000 ] - [ -0.0203064200000000, 0.0076697900000000, -0.0021770700000000 ]- atom: 97 displacement: [ -0.0099999974717060, 0.0000000000000000, -0.0000071109685146 ] forces: - [ 0.0142229300000000, 0.0235547700000000, -0.0103837500000000 ] - [ 0.0130015200000000, 0.0232254800000000, -0.0094722900000000 ] - [ 0.0141253500000000, 0.0233919300000000, -0.0103729000000000 ] - [ 0.0137664000000000, 0.0235192300000000, -0.0103023300000000 ] - [ 0.0150856300000000, 0.0237512400000000, -0.0097580300000000 ] - [ 0.0014780100000000, 0.0301022800000000, -0.0048760800000000 ] - [ 0.0141781000000000, 0.0232592000000000, -0.0099549300000000 ] - [ 0.0138413300000000, 0.0239893700000000, -0.0104666200000000 ] - [ -0.0148271800000000, 0.0234929500000000, 0.0103012000000000 ] - [ -0.0132397300000000, 0.0234068200000000, 0.0101918300000000 ] - [ -0.0173563300000000, 0.0220401100000000, 0.0080453400000000 ] - [ -0.0125095400000000, 0.0236187300000000, 0.0103791400000000 ] - [ -0.0141252800000000, 0.0233809700000000, 0.0102718500000000 ] - [ -0.0135127200000000, 0.0234277000000000, 0.0102325000000000 ] - [ -0.0144977700000000, 0.0231613900000000, 0.0095456600000000 ] - [ -0.0132201000000000, 0.0233554800000000, 0.0104755400000000 ] - [ -0.0149135200000000, -0.0246023800000000, 0.0105004500000000 ] - [ -0.0133328300000000, -0.0232833600000000, 0.0104349300000000 ] - [ -0.0195823400000000, -0.0285111200000000, 0.0146579600000000 ] - [ -0.0120360300000000, -0.0236158600000000, 0.0103194000000000 ] - [ -0.0141549900000000, -0.0235412700000000, 0.0103074300000000 ] - [ -0.0135533400000000, -0.0234599400000000, 0.0103317200000000 ] - [ -0.0142958900000000, -0.0233191000000000, 0.0106061600000000 ] - [ -0.0134752600000000, -0.0234441600000000, 0.0102573800000000 ] - [ 0.0152859400000000, -0.0229104400000000, -0.0106136300000000 ] - [ 0.0015241500000000, -0.0159810300000000, -0.0222538100000000 ] - [ 0.0143810500000000, -0.0241710400000000, -0.0108932000000000 ] - [ 0.0136312500000000, -0.0231658700000000, -0.0101506500000000 ] - [ 0.0143462100000000, -0.0230652600000000, -0.0099819200000000 ] - [ 0.0133402500000000, -0.0233903800000000, -0.0118780000000000 ] - [ 0.0140657600000000, -0.0235097900000000, -0.0102555700000000 ] - [ 0.0138008000000000, -0.0234594800000000, -0.0104463900000000 ] - [ 0.0413939600000000, 0.0032375200000000, 0.0151589400000000 ] - [ 0.0420085200000000, 0.0021003200000000, 0.0150072100000000 ] - [ 0.0202467800000000, 0.0104233200000000, 0.0165135700000000 ] - [ 0.0452384900000000, 0.0036882700000000, 0.0150196800000000 ] - [ 0.0414102700000000, 0.0029465400000000, 0.0152875100000000 ] - [ 0.0416476800000000, 0.0025264800000000, 0.0149606600000000 ] - [ 0.0411374700000000, 0.0026463300000000, 0.0154608200000000 ] - [ 0.0416443300000000, 0.0028007600000000, 0.0152615800000000 ] - [ 0.0411012800000000, -0.0024788300000000, 0.0146383700000000 ] - [ 0.0419739200000000, -0.0031565200000000, 0.0156552300000000 ] - [ 0.0410292400000000, -0.0033964300000000, 0.0140768400000000 ] - [ 0.0416106500000000, -0.0024854000000000, 0.0152155100000000 ] - [ 0.0409798000000000, -0.0021688400000000, 0.0160140300000000 ] - [ 0.0419608000000000, -0.0031384700000000, 0.0146166400000000 ] - [ 0.0407221300000000, -0.0034014700000000, 0.0155541300000000 ] - [ 0.0422409500000000, -0.0020226500000000, 0.0149527400000000 ] - [ -0.0419579000000000, -0.0021649800000000, -0.0162378000000000 ] - [ -0.0407609500000000, -0.0027902800000000, -0.0144833100000000 ] - [ -0.0418198500000000, -0.0026511600000000, -0.0152996200000000 ] - [ -0.0413315200000000, -0.0027821400000000, -0.0149413000000000 ] - [ -0.0441364900000000, -0.0022740800000000, -0.0147722700000000 ] - [ -0.0401475800000000, -0.0027194300000000, -0.0154529800000000 ] - [ -0.0418207200000000, -0.0026917100000000, -0.0150725300000000 ] - [ -0.0412272400000000, -0.0027715000000000, -0.0150911900000000 ] - [ -0.0499262200000000, -0.0076844200000000, -0.0130802700000000 ] - [ -0.0399638600000000, 0.0025335700000000, -0.0144659400000000 ] - [ -0.0422473700000000, 0.0018076700000000, -0.0153813900000000 ] - [ -0.0409988800000000, 0.0032413000000000, -0.0148920800000000 ] - [ -0.0416525600000000, 0.0029586600000000, -0.0150638300000000 ] - [ -0.0412443100000000, 0.0027038100000000, -0.0148964900000000 ] - [ -0.0416400900000000, 0.0025494300000000, -0.0154479000000000 ] - [ -0.0413439400000000, 0.0027527000000000, -0.0150139800000000 ] - [ 0.0010403900000000, -0.0034915900000000, -0.0004374200000000 ] - [ 0.0013793800000000, -0.0034095800000000, -0.0009738900000000 ] - [ 0.0013083800000000, -0.0030311000000000, -0.0003838700000000 ] - [ 0.0014180000000000, -0.0035095800000000, -0.0007930800000000 ] - [ 0.0001241800000000, -0.0050941600000000, -0.0030351400000000 ] - [ 0.0005478700000000, -0.0030686200000000, -0.0006500900000000 ] - [ 0.0010882100000000, -0.0032072900000000, -0.0006722400000000 ] - [ 0.0014428800000000, -0.0035154000000000, -0.0006924400000000 ] - [ -0.0012570800000000, 0.0023073000000000, -0.0001865000000000 ] - [ -0.0014376300000000, 0.0035864000000000, 0.0007263200000000 ] - [ 0.0001718100000000, 0.0074271700000000, -0.0007508900000000 ] - [ -0.0015866200000000, 0.0027991000000000, 0.0012702600000000 ] - [ -0.0012389400000000, 0.0032135300000000, 0.0007007900000000 ] - [ -0.0015122200000000, 0.0034310800000000, 0.0005206600000000 ] - [ -0.0011606900000000, 0.0034690400000000, 0.0009428200000000 ] - [ -0.0014813800000000, 0.0033819500000000, 0.0006453200000000 ] - [ -0.0013291100000000, -0.0034334400000000, 0.0008298000000000 ] - [ -0.0014579700000000, -0.0033502900000000, 0.0007106000000000 ] - [ -0.0007959800000000, -0.0024656700000000, 0.0038457900000000 ] - [ -0.0016351200000000, -0.0034163400000000, -0.0000195700000000 ] - [ -0.0011386700000000, -0.0035471700000000, 0.0006358100000000 ] - [ -0.0015343300000000, -0.0032224600000000, 0.0008404100000000 ] - [ -0.0012196300000000, -0.0027572100000000, -0.0000261900000000 ] - [ -0.0014575900000000, -0.0035053500000000, 0.0006645100000000 ] - [ -0.0038806800000000, 0.0009077500000000, 0.0033682400000000 ] - [ 0.0000995900000000, 0.0037372700000000, -0.0015504800000000 ] - [ 0.0011841200000000, 0.0032905400000000, -0.0006090500000000 ] - [ 0.0015158300000000, 0.0035338900000000, -0.0007799600000000 ] - [ 0.0005332300000000, 0.0034684300000000, -0.0015252900000000 ] - [ 0.0013872500000000, 0.0033617700000000, -0.0006172000000000 ] - [ 0.0012764500000000, 0.0033812700000000, -0.0007072900000000 ] - [ 0.0014251000000000, 0.0034299300000000, -0.0007034000000000 ] - [ 0.0562390400000000, -0.0126766000000000, -0.0081921400000000 ] - [ -0.0251258600000000, -0.0070237900000000, -0.0025676500000000 ] - [ -0.0201743300000000, -0.0070878900000000, -0.0025666100000000 ] - [ -0.0220309400000000, -0.0075933300000000, -0.0024537500000000 ] - [ -0.0190768600000000, -0.0078062500000000, -0.0017544800000000 ] - [ -0.0220336900000000, -0.0075476600000000, -0.0027507800000000 ] - [ -0.0206214200000000, -0.0075548300000000, -0.0022106300000000 ] - [ -0.0216223300000000, -0.0075262300000000, -0.0023779000000000 ] - [ 0.0179256600000000, -0.0103001600000000, 0.0024141700000000 ] - [ 0.0203145500000000, -0.0019817300000000, 0.0006217900000000 ] - [ 0.0179287700000000, -0.0035834500000000, 0.0033569200000000 ] - [ 0.0203413800000000, -0.0114307900000000, 0.0009898600000000 ] - [ 0.0205824100000000, -0.0079535900000000, 0.0019935000000000 ] - [ 0.0213191800000000, -0.0069091300000000, 0.0026811800000000 ] - [ 0.0205797600000000, -0.0074862400000000, 0.0021783600000000 ] - [ 0.0213224500000000, -0.0077749500000000, 0.0025458900000000 ] - [ 0.0207991100000000, 0.0077248600000000, 0.0024610900000000 ] - [ 0.0215136800000000, 0.0077866900000000, 0.0023484100000000 ] - [ 0.0195717700000000, 0.0081117800000000, 0.0034207400000000 ] - [ 0.0210448800000000, 0.0051689000000000, 0.0001494700000000 ] - [ 0.0206393400000000, 0.0073724400000000, 0.0021020300000000 ] - [ 0.0213364700000000, 0.0079024900000000, 0.0026580200000000 ] - [ 0.0178472400000000, 0.0080851800000000, -0.0011586500000000 ] - [ 0.0153314500000000, 0.0028390200000000, 0.0116322600000000 ] - [ -0.0159884300000000, 0.0086937500000000, -0.0012015600000000 ] - [ -0.0228218100000000, 0.0075031400000000, -0.0025004900000000 ] - [ -0.0198866300000000, 0.0072082400000000, -0.0022670200000000 ] - [ -0.0219801500000000, 0.0075060900000000, -0.0025377000000000 ] - [ -0.0159775900000000, 0.0082387700000000, 0.0000575200000000 ] - [ -0.0228195800000000, 0.0075495000000000, -0.0025220200000000 ] - [ -0.0198836800000000, 0.0069334300000000, -0.0011971200000000 ] - [ -0.0219814700000000, 0.0075255800000000, -0.0025389500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0140059700000000, 0.0238476300000000, -0.0102708700000000 ] - [ 0.0137427800000000, 0.0240740200000000, -0.0093232100000000 ] - [ 0.0141006500000000, 0.0229135800000000, -0.0103509700000000 ] - [ 0.0136728500000000, 0.0228975200000000, -0.0105159900000000 ] - [ 0.0131070600000000, 0.0251063200000000, -0.0106231200000000 ] - [ 0.0065498400000000, 0.0328655600000000, -0.0060889900000000 ] - [ 0.0140718300000000, 0.0225543800000000, -0.0100965300000000 ] - [ 0.0136126100000000, 0.0212205300000000, -0.0100338500000000 ] - [ -0.0137278400000000, 0.0218582700000000, 0.0108938900000000 ] - [ -0.0144076800000000, 0.0225177800000000, 0.0107674600000000 ] - [ -0.0128830600000000, 0.0367492300000000, 0.0212675800000000 ] - [ -0.0134439700000000, 0.0240075300000000, 0.0100479500000000 ] - [ -0.0137552100000000, 0.0228424100000000, 0.0100411600000000 ] - [ -0.0139400300000000, 0.0230265000000000, 0.0101342700000000 ] - [ -0.0143085500000000, 0.0249014900000000, 0.0117443700000000 ] - [ -0.0136231200000000, 0.0238827300000000, 0.0104699000000000 ] - [ -0.0135785900000000, -0.0253249700000000, 0.0101620300000000 ] - [ -0.0140315000000000, -0.0241397500000000, 0.0099151000000000 ] - [ -0.0109735100000000, -0.0050734700000000, 0.0004982200000000 ] - [ -0.0133069900000000, -0.0234148700000000, 0.0108587900000000 ] - [ -0.0138363900000000, -0.0241346200000000, 0.0106366900000000 ] - [ -0.0138017600000000, -0.0238217200000000, 0.0104428700000000 ] - [ -0.0139879300000000, -0.0230575400000000, 0.0091079900000000 ] - [ -0.0139009900000000, -0.0230307900000000, 0.0102174000000000 ] - [ 0.0133575500000000, -0.0219736800000000, -0.0098529000000000 ] - [ 0.0073240300000000, -0.0137667000000000, -0.0188037800000000 ] - [ 0.0141489700000000, -0.0245472900000000, -0.0105936900000000 ] - [ 0.0138304600000000, -0.0250089100000000, -0.0105999500000000 ] - [ 0.0139375500000000, -0.0230203300000000, -0.0103121300000000 ] - [ 0.0139369000000000, -0.0225096400000000, -0.0111224600000000 ] - [ 0.0138944100000000, -0.0239329100000000, -0.0102954600000000 ] - [ 0.0134537900000000, -0.0241261200000000, -0.0100346300000000 ] - [ 0.0416697100000000, 0.0007612400000000, 0.0152470200000000 ] - [ 0.0418511700000000, 0.0018528500000000, 0.0150727000000000 ] - [ 0.0369323200000000, 0.0076202800000000, 0.0146155000000000 ] - [ 0.0393955000000000, 0.0038423600000000, 0.0149126500000000 ] - [ 0.0415842500000000, 0.0022313000000000, 0.0149244700000000 ] - [ 0.0415833700000000, 0.0023384500000000, 0.0150735100000000 ] - [ 0.0413206400000000, 0.0034263100000000, 0.0146549800000000 ] - [ 0.0412767700000000, 0.0030666700000000, 0.0148800300000000 ] - [ 0.0409325600000000, -0.0033348600000000, 0.0159507500000000 ] - [ 0.0415875400000000, -0.0030055100000000, 0.0156572300000000 ] - [ 0.0423737000000000, -0.0029850000000000, 0.0139584300000000 ] - [ 0.0406339700000000, -0.0027022000000000, 0.0139925900000000 ] - [ 0.0410682800000000, -0.0035672200000000, 0.0139100100000000 ] - [ 0.0415594000000000, -0.0031409700000000, 0.0147799600000000 ] - [ 0.0424007700000000, -0.0019941700000000, 0.0162660500000000 ] - [ 0.0412748400000000, -0.0023338100000000, 0.0153145800000000 ] - [ -0.0420215600000000, -0.0014560600000000, -0.0151145900000000 ] - [ -0.0410969400000000, -0.0019904200000000, -0.0143332100000000 ] - [ -0.0410455900000000, -0.0039060200000000, -0.0151258400000000 ] - [ -0.0413789100000000, -0.0031720800000000, -0.0151027600000000 ] - [ -0.0417702100000000, 0.0008194600000000, -0.0146549600000000 ] - [ -0.0415674400000000, -0.0018879400000000, -0.0155037000000000 ] - [ -0.0409163900000000, -0.0036123100000000, -0.0152340500000000 ] - [ -0.0413437400000000, -0.0031658200000000, -0.0150088100000000 ] - [ -0.0326598800000000, 0.0191024900000000, -0.0182095900000000 ] - [ -0.0401316300000000, 0.0029285500000000, -0.0147103000000000 ] - [ -0.0410964600000000, 0.0010858800000000, -0.0152398400000000 ] - [ -0.0424346900000000, 0.0020573300000000, -0.0149627500000000 ] - [ -0.0413821600000000, 0.0032167200000000, -0.0153701400000000 ] - [ -0.0413910700000000, 0.0028441500000000, -0.0151155400000000 ] - [ -0.0413733900000000, 0.0022050600000000, -0.0146612400000000 ] - [ -0.0416942200000000, 0.0025002900000000, -0.0151205600000000 ] - [ 0.0012870200000000, -0.0034924000000000, -0.0007068300000000 ] - [ 0.0012388300000000, -0.0033402000000000, -0.0008531000000000 ] - [ 0.0013675300000000, -0.0030162300000000, -0.0005925800000000 ] - [ 0.0014384100000000, -0.0032889300000000, -0.0006364000000000 ] - [ 0.0022047300000000, -0.0028129100000000, 0.0020672800000000 ] - [ -0.0000083100000000, -0.0025973600000000, -0.0008586300000000 ] - [ 0.0013218600000000, -0.0032078100000000, -0.0010105000000000 ] - [ 0.0015822800000000, -0.0034560600000000, -0.0006947000000000 ] - [ -0.0013625400000000, 0.0052496900000000, 0.0019919500000000 ] - [ -0.0012230900000000, 0.0035492000000000, 0.0006789700000000 ] - [ -0.0054380500000000, 0.0096113100000000, -0.0014753300000000 ] - [ -0.0017207900000000, 0.0035216300000000, 0.0007943400000000 ] - [ -0.0014281200000000, 0.0032708600000000, 0.0005627200000000 ] - [ -0.0014215200000000, 0.0034099200000000, 0.0005504100000000 ] - [ -0.0014207100000000, 0.0034610700000000, 0.0008843300000000 ] - [ -0.0013264100000000, 0.0033900200000000, 0.0010010000000000 ] - [ -0.0011735900000000, -0.0030558100000000, 0.0003801400000000 ] - [ -0.0012511800000000, -0.0032954000000000, 0.0006661200000000 ] - [ -0.0032077000000000, -0.0029839700000000, 0.0027955500000000 ] - [ -0.0015037200000000, -0.0035958900000000, 0.0009777500000000 ] - [ -0.0015668800000000, -0.0031470400000000, 0.0006185400000000 ] - [ -0.0014058600000000, -0.0031873600000000, 0.0007083300000000 ] - [ -0.0015260800000000, -0.0044761400000000, 0.0008746300000000 ] - [ -0.0014543100000000, -0.0037116000000000, 0.0008786800000000 ] - [ 0.0031470200000000, 0.0006760400000000, -0.0011086900000000 ] - [ -0.0000662000000000, 0.0025826200000000, -0.0003104900000000 ] - [ 0.0011850200000000, 0.0040512000000000, -0.0008505200000000 ] - [ 0.0013938800000000, 0.0034844200000000, -0.0008131700000000 ] - [ 0.0013820100000000, 0.0036274000000000, -0.0004671400000000 ] - [ 0.0012368600000000, 0.0033103400000000, -0.0005096400000000 ] - [ 0.0014384500000000, 0.0035024100000000, -0.0007876300000000 ] - [ 0.0014824600000000, 0.0034749800000000, -0.0007538900000000 ] - [ -0.0161488500000000, -0.0984742500000000, 0.0065407600000000 ] - [ -0.0217138600000000, -0.0106386000000000, -0.0024591200000000 ] - [ -0.0216544800000000, -0.0042981600000000, -0.0024649800000000 ] - [ -0.0211507400000000, -0.0060891300000000, -0.0024587100000000 ] - [ -0.0209387900000000, -0.0096531600000000, -0.0022905800000000 ] - [ -0.0211993300000000, -0.0084003900000000, -0.0025892300000000 ] - [ -0.0211881500000000, -0.0064831100000000, -0.0022124500000000 ] - [ -0.0212188700000000, -0.0068017200000000, -0.0022484100000000 ] - [ 0.0251797600000000, -0.0046717800000000, 0.0017422200000000 ] - [ 0.0172951600000000, -0.0017758200000000, 0.0004678100000000 ] - [ 0.0184390000000000, -0.0046795400000000, 0.0031728900000000 ] - [ 0.0267478500000000, -0.0018235400000000, 0.0047459800000000 ] - [ 0.0212576300000000, -0.0076831000000000, 0.0029439200000000 ] - [ 0.0209691700000000, -0.0072350100000000, 0.0025024100000000 ] - [ 0.0207894100000000, -0.0076786400000000, 0.0017958800000000 ] - [ 0.0218337200000000, -0.0072364400000000, 0.0023143700000000 ] - [ 0.0210203900000000, 0.0089470100000000, 0.0022967700000000 ] - [ 0.0209584100000000, 0.0089424700000000, 0.0022136300000000 ] - [ 0.0206302700000000, 0.0057652900000000, 0.0026680600000000 ] - [ 0.0235689700000000, 0.0016085800000000, 0.0027673900000000 ] - [ 0.0213755100000000, 0.0094565200000000, 0.0026206800000000 ] - [ 0.0208439000000000, 0.0095691500000000, 0.0024611800000000 ] - [ 0.0206536900000000, 0.0043676000000000, 0.0000418900000000 ] - [ 0.0258928800000000, -0.0013559100000000, -0.0002858400000000 ] - [ -0.0205102000000000, 0.0093495800000000, -0.0072083100000000 ] - [ -0.0211956100000000, 0.0078035400000000, -0.0032016100000000 ] - [ -0.0218216000000000, 0.0122637500000000, -0.0002675000000000 ] - [ -0.0212167200000000, 0.0079838400000000, -0.0021525500000000 ] - [ -0.0200452200000000, 0.0093440900000000, 0.0015035800000000 ] - [ -0.0212432100000000, 0.0078043100000000, -0.0017450900000000 ] - [ -0.0215538000000000, 0.0122525100000000, -0.0066177100000000 ] - [ -0.0212382500000000, 0.0079849500000000, -0.0026285400000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0137622300000000, 0.0230936900000000, -0.0103317100000000 ] - [ 0.0140263500000000, 0.0228653700000000, -0.0112797800000000 ] - [ 0.0136676000000000, 0.0240267800000000, -0.0102533200000000 ] - [ 0.0140931400000000, 0.0240425300000000, -0.0100880900000000 ] - [ 0.0146446500000000, 0.0218385300000000, -0.0099874300000000 ] - [ 0.0209513000000000, 0.0142226800000000, -0.0143785900000000 ] - [ 0.0136929900000000, 0.0243850800000000, -0.0105074400000000 ] - [ 0.0141575100000000, 0.0257207800000000, -0.0105740400000000 ] - [ -0.0140330300000000, 0.0250738700000000, 0.0097157600000000 ] - [ -0.0133623200000000, 0.0244219000000000, 0.0098367000000000 ] - [ -0.0149696200000000, 0.0097615700000000, -0.0011563300000000 ] - [ -0.0143231300000000, 0.0229330000000000, 0.0105568100000000 ] - [ -0.0140141800000000, 0.0241011500000000, 0.0105641900000000 ] - [ -0.0138271300000000, 0.0239146700000000, 0.0104683600000000 ] - [ -0.0134545000000000, 0.0220343900000000, 0.0088428700000000 ] - [ -0.0141418600000000, 0.0230552600000000, 0.0101338800000000 ] - [ -0.0141866200000000, -0.0216088100000000, 0.0104407400000000 ] - [ -0.0137384600000000, -0.0227995400000000, 0.0106887400000000 ] - [ -0.0171066600000000, -0.0427015000000000, 0.0206541100000000 ] - [ -0.0144594100000000, -0.0235273700000000, 0.0097459200000000 ] - [ -0.0139305900000000, -0.0228042800000000, 0.0099675900000000 ] - [ -0.0139670400000000, -0.0231185100000000, 0.0101608900000000 ] - [ -0.0137780300000000, -0.0238802600000000, 0.0114989800000000 ] - [ -0.0138651000000000, -0.0239105600000000, 0.0103856700000000 ] - [ 0.0144031900000000, -0.0249652000000000, -0.0107467900000000 ] - [ 0.0202793800000000, -0.0331076100000000, -0.0019736900000000 ] - [ 0.0136170400000000, -0.0223952000000000, -0.0100094400000000 ] - [ 0.0139339800000000, -0.0219312400000000, -0.0100032200000000 ] - [ 0.0138448800000000, -0.0239150000000000, -0.0102873800000000 ] - [ 0.0138314300000000, -0.0244321100000000, -0.0094840400000000 ] - [ 0.0138714400000000, -0.0230080000000000, -0.0103098700000000 ] - [ 0.0143136200000000, -0.0228136700000000, -0.0105701800000000 ] - [ 0.0412773300000000, 0.0046453400000000, 0.0149158000000000 ] - [ 0.0411014600000000, 0.0035662700000000, 0.0150915000000000 ] - [ 0.0461191400000000, -0.0022387200000000, 0.0155338500000000 ] - [ 0.0435725000000000, 0.0015659400000000, 0.0152598500000000 ] - [ 0.0413692000000000, 0.0031844400000000, 0.0152367100000000 ] - [ 0.0413714300000000, 0.0030770600000000, 0.0150877400000000 ] - [ 0.0416365500000000, 0.0019856000000000, 0.0155181400000000 ] - [ 0.0416793100000000, 0.0023455300000000, 0.0152822000000000 ] - [ 0.0420215800000000, -0.0020780800000000, 0.0142138500000000 ] - [ 0.0413666100000000, -0.0024062000000000, 0.0145035900000000 ] - [ 0.0405765000000000, -0.0024260500000000, 0.0162003800000000 ] - [ 0.0423206400000000, -0.0027125000000000, 0.0161744600000000 ] - [ 0.0418846500000000, -0.0018451300000000, 0.0162451100000000 ] - [ 0.0413933900000000, -0.0022709100000000, 0.0153819500000000 ] - [ 0.0405500900000000, -0.0034235400000000, 0.0138978700000000 ] - [ 0.0416811400000000, -0.0030736300000000, 0.0148490400000000 ] - [ -0.0409385000000000, -0.0039543700000000, -0.0150302500000000 ] - [ -0.0418571800000000, -0.0034245800000000, -0.0158281000000000 ] - [ -0.0419058400000000, -0.0015145900000000, -0.0150344600000000 ] - [ -0.0415746500000000, -0.0022395800000000, -0.0150580200000000 ] - [ -0.0411609800000000, -0.0062211400000000, -0.0154259900000000 ] - [ -0.0413849400000000, -0.0035298500000000, -0.0146609100000000 ] - [ -0.0420371700000000, -0.0018004000000000, -0.0149284400000000 ] - [ -0.0416091300000000, -0.0022466100000000, -0.0151528700000000 ] - [ -0.0497740900000000, -0.0129876300000000, -0.0121196600000000 ] - [ -0.0428181000000000, 0.0024820500000000, -0.0154465000000000 ] - [ -0.0418601800000000, 0.0043109400000000, -0.0149210400000000 ] - [ -0.0405172800000000, 0.0033555600000000, -0.0151996800000000 ] - [ -0.0415695000000000, 0.0022032000000000, -0.0147801100000000 ] - [ -0.0415625400000000, 0.0025712700000000, -0.0150445600000000 ] - [ -0.0415818100000000, 0.0032086200000000, -0.0155013300000000 ] - [ -0.0412590200000000, 0.0029143500000000, -0.0150395400000000 ] - [ 0.0014645800000000, -0.0033035600000000, -0.0007068300000000 ] - [ 0.0015143200000000, -0.0034561000000000, -0.0005605300000000 ] - [ 0.0013839800000000, -0.0037780300000000, -0.0008204500000000 ] - [ 0.0013136800000000, -0.0035054100000000, -0.0007774100000000 ] - [ 0.0005691800000000, -0.0039768500000000, -0.0034493100000000 ] - [ 0.0027746500000000, -0.0041965600000000, -0.0005506100000000 ] - [ 0.0014314000000000, -0.0035913800000000, -0.0004023500000000 ] - [ 0.0011698000000000, -0.0033383900000000, -0.0007192300000000 ] - [ -0.0013875300000000, 0.0015568700000000, -0.0005778200000000 ] - [ -0.0015298100000000, 0.0032492900000000, 0.0007347800000000 ] - [ 0.0028164000000000, -0.0029957300000000, 0.0029831900000000 ] - [ -0.0010302800000000, 0.0032741100000000, 0.0006178700000000 ] - [ -0.0013245600000000, 0.0035227900000000, 0.0008469000000000 ] - [ -0.0013326500000000, 0.0033873500000000, 0.0008627400000000 ] - [ -0.0013297100000000, 0.0033337800000000, 0.0005297800000000 ] - [ -0.0014259000000000, 0.0034043600000000, 0.0004109500000000 ] - [ -0.0015804400000000, -0.0037436600000000, 0.0010294000000000 ] - [ -0.0015050700000000, -0.0035083400000000, 0.0007437100000000 ] - [ 0.0004715100000000, -0.0038290200000000, -0.0013893700000000 ] - [ -0.0012532800000000, -0.0032096300000000, 0.0004322100000000 ] - [ -0.0011866000000000, -0.0036529000000000, 0.0007930200000000 ] - [ -0.0013494500000000, -0.0036155500000000, 0.0007024300000000 ] - [ -0.0012283500000000, -0.0023258800000000, 0.0005345800000000 ] - [ -0.0013037300000000, -0.0030948900000000, 0.0005318900000000 ] - [ -0.0003703700000000, 0.0061228000000000, -0.0003207100000000 ] - [ 0.0028268800000000, 0.0042274700000000, -0.0011056700000000 ] - [ 0.0015674600000000, 0.0027523600000000, -0.0005613900000000 ] - [ 0.0013628800000000, 0.0033198800000000, -0.0005982200000000 ] - [ 0.0013558100000000, 0.0031726400000000, -0.0009797800000000 ] - [ 0.0015205800000000, 0.0034927500000000, -0.0009015000000000 ] - [ 0.0013160200000000, 0.0032986100000000, -0.0006221200000000 ] - [ 0.0012720000000000, 0.0033261800000000, -0.0006557400000000 ] - [ -0.0260638900000000, 0.0838026800000000, -0.0112049300000000 ] - [ -0.0205777500000000, -0.0045667800000000, -0.0022624100000000 ] - [ -0.0206349400000000, -0.0108953600000000, -0.0022528300000000 ] - [ -0.0211363600000000, -0.0091108800000000, -0.0022612100000000 ] - [ -0.0213435800000000, -0.0055408600000000, -0.0024351800000000 ] - [ -0.0210938200000000, -0.0067950400000000, -0.0021323600000000 ] - [ -0.0210998600000000, -0.0087170300000000, -0.0025065200000000 ] - [ -0.0210707800000000, -0.0083982300000000, -0.0024698300000000 ] - [ 0.0171296400000000, -0.0105044900000000, 0.0029647800000000 ] - [ 0.0249422400000000, -0.0133784800000000, 0.0042225600000000 ] - [ 0.0238585500000000, -0.0105122600000000, 0.0015451300000000 ] - [ 0.0155111200000000, -0.0134260900000000, -0.0000506300000000 ] - [ 0.0210307700000000, -0.0075234700000000, 0.0017771000000000 ] - [ 0.0213199600000000, -0.0079642900000000, 0.0022158500000000 ] - [ 0.0214973100000000, -0.0075187800000000, 0.0029262700000000 ] - [ 0.0204526500000000, -0.0079659600000000, 0.0024059700000000 ] - [ 0.0212679100000000, 0.0062516600000000, 0.0024219400000000 ] - [ 0.0213281000000000, 0.0062583600000000, 0.0025032000000000 ] - [ 0.0216585900000000, 0.0094313700000000, 0.0020506800000000 ] - [ 0.0187184100000000, 0.0136016200000000, 0.0019584400000000 ] - [ 0.0209167200000000, 0.0057437100000000, 0.0021021500000000 ] - [ 0.0214438100000000, 0.0056305100000000, 0.0022603100000000 ] - [ 0.0216171100000000, 0.0108400500000000, 0.0046819800000000 ] - [ 0.0164032800000000, 0.0165803800000000, 0.0049805800000000 ] - [ -0.0217979100000000, 0.0058498900000000, 0.0024609600000000 ] - [ -0.0210915000000000, 0.0073956900000000, -0.0015203600000000 ] - [ -0.0204727900000000, 0.0029280100000000, -0.0044705300000000 ] - [ -0.0210726600000000, 0.0072154900000000, -0.0025676300000000 ] - [ -0.0222323100000000, 0.0058444600000000, -0.0061936700000000 ] - [ -0.0210471800000000, 0.0073969700000000, -0.0029656800000000 ] - [ -0.0207463100000000, 0.0029166300000000, 0.0019111800000000 ] - [ -0.0210515800000000, 0.0072160600000000, -0.0020901400000000 ]- atom: 97 displacement: [ -0.0013021317245672, 0.0000000000000000, 0.0099148602093966 ] forces: - [ 0.0140202600000000, 0.0238050900000000, -0.0109607900000000 ] - [ 0.0140512700000000, 0.0238960800000000, -0.0116624500000000 ] - [ 0.0140178000000000, 0.0234075300000000, -0.0106667400000000 ] - [ 0.0136738700000000, 0.0232900900000000, -0.0107745000000000 ] - [ 0.0139749400000000, 0.0231914500000000, -0.0091164800000000 ] - [ 0.0052545600000000, 0.0293964400000000, -0.0014319800000000 ] - [ 0.0138187100000000, 0.0234822700000000, -0.0099090400000000 ] - [ 0.0141811900000000, 0.0242959400000000, -0.0099300700000000 ] - [ -0.0140901900000000, 0.0241924500000000, 0.0105290100000000 ] - [ -0.0136910900000000, 0.0237299500000000, 0.0103144000000000 ] - [ -0.0134123600000000, 0.0331938300000000, 0.0241514300000000 ] - [ -0.0137338200000000, 0.0234820500000000, 0.0107303800000000 ] - [ -0.0136609800000000, 0.0228245900000000, 0.0097395700000000 ] - [ -0.0138570100000000, 0.0232395200000000, 0.0100818400000000 ] - [ -0.0134179500000000, 0.0239386500000000, 0.0086020600000000 ] - [ -0.0139300400000000, 0.0236346700000000, 0.0098201800000000 ] - [ -0.0140969200000000, -0.0243598900000000, 0.0111621900000000 ] - [ -0.0138393600000000, -0.0234706100000000, 0.0107354400000000 ] - [ -0.0184565800000000, -0.0364804100000000, 0.0223333300000000 ] - [ -0.0137585500000000, -0.0234230700000000, 0.0109633300000000 ] - [ -0.0138259000000000, -0.0232725200000000, 0.0097457800000000 ] - [ -0.0139470300000000, -0.0234394300000000, 0.0099511000000000 ] - [ -0.0135343900000000, -0.0235416100000000, 0.0088559200000000 ] - [ -0.0138757000000000, -0.0235300200000000, 0.0098345200000000 ] - [ 0.0142531800000000, -0.0234387500000000, -0.0101172000000000 ] - [ 0.0244825100000000, -0.0319155500000000, 0.0090263300000000 ] - [ 0.0138648800000000, -0.0236269800000000, -0.0102154700000000 ] - [ 0.0135177700000000, -0.0238725300000000, -0.0099027300000000 ] - [ 0.0125418800000000, -0.0239033800000000, -0.0111234800000000 ] - [ 0.0143555400000000, -0.0237448400000000, -0.0118012600000000 ] - [ 0.0138081400000000, -0.0232923600000000, -0.0104946800000000 ] - [ 0.0141327500000000, -0.0233947300000000, -0.0105873600000000 ] - [ 0.0415144700000000, 0.0032772400000000, 0.0153726800000000 ] - [ 0.0413103600000000, 0.0030610100000000, 0.0153009800000000 ] - [ 0.0383487000000000, 0.0038483700000000, 0.0196660800000000 ] - [ 0.0420834100000000, 0.0029538400000000, 0.0162794600000000 ] - [ 0.0415166000000000, 0.0025742100000000, 0.0147372300000000 ] - [ 0.0415330400000000, 0.0026085500000000, 0.0147620100000000 ] - [ 0.0414653900000000, 0.0031342200000000, 0.0136533500000000 ] - [ 0.0413413700000000, 0.0026709700000000, 0.0142486700000000 ] - [ 0.0418710000000000, -0.0025533100000000, 0.0145646400000000 ] - [ 0.0412305500000000, -0.0022149500000000, 0.0148254000000000 ] - [ 0.0422831400000000, -0.0028781500000000, 0.0145179600000000 ] - [ 0.0405229100000000, -0.0031841000000000, 0.0149389300000000 ] - [ 0.0408852800000000, -0.0037478100000000, 0.0152751800000000 ] - [ 0.0416133400000000, -0.0028788500000000, 0.0149643400000000 ] - [ 0.0408208800000000, -0.0021635200000000, 0.0153325100000000 ] - [ 0.0421853900000000, -0.0022469800000000, 0.0150754100000000 ] - [ -0.0410424300000000, -0.0025427400000000, -0.0161375300000000 ] - [ -0.0425231800000000, -0.0026879600000000, -0.0156411000000000 ] - [ -0.0410068800000000, -0.0033841300000000, -0.0151929400000000 ] - [ -0.0415555600000000, -0.0026334200000000, -0.0151295700000000 ] - [ -0.0403421100000000, -0.0021176500000000, -0.0090521800000000 ] - [ -0.0401996900000000, -0.0026498400000000, -0.0153717400000000 ] - [ -0.0415916500000000, -0.0026592500000000, -0.0149072700000000 ] - [ -0.0413349000000000, -0.0027128200000000, -0.0150484200000000 ] - [ -0.0427111100000000, 0.0001169400000000, -0.0118011700000000 ] - [ -0.0411631000000000, 0.0026282500000000, -0.0134886100000000 ] - [ -0.0414278400000000, 0.0024191100000000, -0.0139707100000000 ] - [ -0.0416782700000000, 0.0027496400000000, -0.0148511500000000 ] - [ -0.0415729200000000, 0.0025506500000000, -0.0164886500000000 ] - [ -0.0416126700000000, 0.0026487600000000, -0.0155777000000000 ] - [ -0.0414681800000000, 0.0026336600000000, -0.0156581800000000 ] - [ -0.0414067100000000, 0.0027007600000000, -0.0153766600000000 ] - [ 0.0012939400000000, -0.0037661200000000, -0.0002681800000000 ] - [ 0.0014364400000000, -0.0033641100000000, -0.0004092200000000 ] - [ 0.0014328400000000, -0.0031900300000000, -0.0004230300000000 ] - [ 0.0014152300000000, -0.0032983800000000, -0.0005612600000000 ] - [ 0.0012798900000000, -0.0021710200000000, -0.0021852900000000 ] - [ 0.0004037000000000, -0.0031041600000000, -0.0004303900000000 ] - [ 0.0012357000000000, -0.0035082500000000, -0.0010387500000000 ] - [ 0.0012418900000000, -0.0035125400000000, -0.0007829200000000 ] - [ -0.0013143200000000, 0.0026686200000000, -0.0002661600000000 ] - [ -0.0013498800000000, 0.0033445600000000, 0.0005990300000000 ] - [ 0.0003781200000000, 0.0025249100000000, -0.0010956500000000 ] - [ -0.0012237200000000, 0.0034960500000000, 0.0007223500000000 ] - [ -0.0013374200000000, 0.0036781900000000, 0.0009903300000000 ] - [ -0.0014012300000000, 0.0034776200000000, 0.0008826800000000 ] - [ -0.0016124200000000, 0.0034708000000000, 0.0009701800000000 ] - [ -0.0014772600000000, 0.0033875700000000, 0.0008445600000000 ] - [ -0.0014328900000000, -0.0032973400000000, 0.0007982600000000 ] - [ -0.0014164400000000, -0.0034510500000000, 0.0005514300000000 ] - [ -0.0045751000000000, -0.0021928800000000, 0.0030244300000000 ] - [ -0.0016057900000000, -0.0034052700000000, 0.0004161500000000 ] - [ -0.0015249700000000, -0.0034808800000000, 0.0008093400000000 ] - [ -0.0013981400000000, -0.0032895800000000, 0.0008085100000000 ] - [ -0.0013807700000000, -0.0046818700000000, 0.0022649500000000 ] - [ -0.0011982200000000, -0.0034479500000000, 0.0008252400000000 ] - [ -0.0020591800000000, 0.0027161100000000, 0.0015267000000000 ] - [ 0.0030366700000000, 0.0043300800000000, -0.0013880000000000 ] - [ 0.0015317300000000, 0.0032898900000000, -0.0006988700000000 ] - [ 0.0014564900000000, 0.0034368400000000, -0.0007633700000000 ] - [ 0.0017955900000000, 0.0032314800000000, 0.0013546100000000 ] - [ 0.0012650800000000, 0.0032377400000000, -0.0005705700000000 ] - [ 0.0013092300000000, 0.0034102100000000, -0.0006508300000000 ] - [ 0.0012988600000000, 0.0033714700000000, -0.0006777800000000 ] - [ -0.0047941800000000, 0.0006675700000000, -0.0815467200000000 ] - [ -0.0214633500000000, -0.0076292100000000, -0.0035362000000000 ] - [ -0.0208126600000000, -0.0076391000000000, -0.0032540200000000 ] - [ -0.0211684700000000, -0.0076974200000000, -0.0027954400000000 ] - [ -0.0214830800000000, -0.0075559700000000, 0.0005315700000000 ] - [ -0.0208727100000000, -0.0078198100000000, -0.0010034500000000 ] - [ -0.0212247400000000, -0.0074480800000000, -0.0016638500000000 ] - [ -0.0211897700000000, -0.0074806900000000, -0.0019125500000000 ] - [ 0.0197247300000000, -0.0087649800000000, 0.0017100800000000 ] - [ 0.0224024500000000, -0.0092467200000000, -0.0027689200000000 ] - [ 0.0206666300000000, -0.0064506900000000, 0.0018422300000000 ] - [ 0.0227544500000000, -0.0062345800000000, -0.0027170000000000 ] - [ 0.0212530300000000, -0.0070822100000000, 0.0033298900000000 ] - [ 0.0209820700000000, -0.0074622400000000, 0.0033587200000000 ] - [ 0.0214353400000000, -0.0081669000000000, 0.0033544800000000 ] - [ 0.0208451300000000, -0.0077680300000000, 0.0033418000000000 ] - [ 0.0209988300000000, 0.0075540600000000, 0.0027542900000000 ] - [ 0.0212040900000000, 0.0074800500000000, 0.0027411400000000 ] - [ 0.0198878700000000, 0.0079698800000000, 0.0035669800000000 ] - [ 0.0233246300000000, 0.0076882800000000, 0.0066322100000000 ] - [ 0.0213365500000000, 0.0078279400000000, 0.0018658000000000 ] - [ 0.0208734700000000, 0.0077384400000000, 0.0023031600000000 ] - [ 0.0242377000000000, 0.0053485000000000, 0.0002758400000000 ] - [ 0.0111669000000000, 0.0043528400000000, 0.0101573200000000 ] - [ -0.0228721000000000, 0.0039449400000000, 0.0006038600000000 ] - [ -0.0212017800000000, 0.0069820800000000, -0.0024048000000000 ] - [ -0.0221472300000000, 0.0117756000000000, -0.0006185400000000 ] - [ -0.0210756800000000, 0.0078554000000000, -0.0024646800000000 ] - [ -0.0216282200000000, 0.0125005900000000, 0.0007836700000000 ] - [ -0.0212241900000000, 0.0084306300000000, -0.0024085300000000 ] - [ -0.0210705800000000, 0.0054211900000000, -0.0004732300000000 ] - [ -0.0210787600000000, 0.0073833100000000, -0.0024674600000000 ]- atom: 97 displacement: [ 0.0013021317245672, 0.0000000000000000, -0.0099148602093966 ] forces: - [ 0.0137447000000000, 0.0231346200000000, -0.0096444100000000 ] - [ 0.0137182100000000, 0.0230413400000000, -0.0089432200000000 ] - [ 0.0137501800000000, 0.0235326200000000, -0.0099392800000000 ] - [ 0.0140916400000000, 0.0236509000000000, -0.0098299900000000 ] - [ 0.0137843500000000, 0.0237473100000000, -0.0114750700000000 ] - [ 0.0222441500000000, 0.0177304400000000, -0.0190537000000000 ] - [ 0.0139454900000000, 0.0234568500000000, -0.0106893400000000 ] - [ 0.0135854600000000, 0.0226407800000000, -0.0106747100000000 ] - [ -0.0136785900000000, 0.0227489700000000, 0.0100722500000000 ] - [ -0.0140714200000000, 0.0232135100000000, 0.0102861300000000 ] - [ -0.0144462600000000, 0.0132233900000000, -0.0039910600000000 ] - [ -0.0140272400000000, 0.0234582200000000, 0.0098696300000000 ] - [ -0.0141025300000000, 0.0241113700000000, 0.0108617600000000 ] - [ -0.0139094400000000, 0.0237006000000000, 0.0105217000000000 ] - [ -0.0143415300000000, 0.0230049000000000, 0.0119983600000000 ] - [ -0.0138321400000000, 0.0233080200000000, 0.0107800500000000 ] - [ -0.0136717900000000, -0.0225861700000000, 0.0094424100000000 ] - [ -0.0139276000000000, -0.0234690100000000, 0.0098717800000000 ] - [ -0.0093989800000000, -0.0107558500000000, -0.0016446800000000 ] - [ -0.0140046700000000, -0.0235171300000000, 0.0096518700000000 ] - [ -0.0139379000000000, -0.0236666400000000, 0.0108543500000000 ] - [ -0.0138214000000000, -0.0235019600000000, 0.0106491200000000 ] - [ -0.0142283500000000, -0.0233967100000000, 0.0117456000000000 ] - [ -0.0138922800000000, -0.0234085200000000, 0.0107654100000000 ] - [ 0.0135308100000000, -0.0234984800000000, -0.0104920200000000 ] - [ 0.0028561500000000, -0.0146835900000000, -0.0300801700000000 ] - [ 0.0139034500000000, -0.0233194900000000, -0.0103918500000000 ] - [ 0.0142445100000000, -0.0230666600000000, -0.0106992700000000 ] - [ 0.0152219700000000, -0.0230381300000000, -0.0094817600000000 ] - [ 0.0134185900000000, -0.0232005200000000, -0.0088062100000000 ] - [ 0.0139562400000000, -0.0236471500000000, -0.0101096100000000 ] - [ 0.0136340900000000, -0.0235449700000000, -0.0100161100000000 ] - [ 0.0414399300000000, 0.0021452500000000, 0.0147890500000000 ] - [ 0.0416481000000000, 0.0023509300000000, 0.0148587400000000 ] - [ 0.0446914000000000, 0.0015048700000000, 0.0104959400000000 ] - [ 0.0408705800000000, 0.0024641100000000, 0.0138852000000000 ] - [ 0.0414378700000000, 0.0028403200000000, 0.0154213200000000 ] - [ 0.0414228700000000, 0.0028056200000000, 0.0153973800000000 ] - [ 0.0414909900000000, 0.0022863300000000, 0.0165135900000000 ] - [ 0.0416138600000000, 0.0027416900000000, 0.0159123400000000 ] - [ 0.0410838300000000, -0.0028575800000000, 0.0155890200000000 ] - [ 0.0417228500000000, -0.0031950200000000, 0.0153352900000000 ] - [ 0.0406779400000000, -0.0025390300000000, 0.0156311100000000 ] - [ 0.0424299900000000, -0.0022329200000000, 0.0152225800000000 ] - [ 0.0420650200000000, -0.0016781400000000, 0.0148880100000000 ] - [ 0.0413363600000000, -0.0025308100000000, 0.0152029700000000 ] - [ 0.0421292300000000, -0.0032423800000000, 0.0148378300000000 ] - [ 0.0407754100000000, -0.0031629100000000, 0.0150848900000000 ] - [ -0.0419220900000000, -0.0028764700000000, -0.0140035800000000 ] - [ -0.0404343100000000, -0.0027266600000000, -0.0145231700000000 ] - [ -0.0419458300000000, -0.0020368000000000, -0.0149682500000000 ] - [ -0.0413979800000000, -0.0027791900000000, -0.0150295100000000 ] - [ -0.0424782700000000, -0.0032381600000000, -0.0206430000000000 ] - [ -0.0427482600000000, -0.0027624900000000, -0.0147905800000000 ] - [ -0.0413620700000000, -0.0027544600000000, -0.0152505100000000 ] - [ -0.0416194400000000, -0.0026999300000000, -0.0151125400000000 ] - [ -0.0401815500000000, 0.0053586000000000, -0.0183729900000000 ] - [ -0.0417774200000000, 0.0027804400000000, -0.0166670200000000 ] - [ -0.0415361100000000, 0.0029990500000000, -0.0161882400000000 ] - [ -0.0412720400000000, 0.0026634400000000, -0.0153094500000000 ] - [ -0.0413825900000000, 0.0028628500000000, -0.0136708400000000 ] - [ -0.0413429800000000, 0.0027646600000000, -0.0145832300000000 ] - [ -0.0414864200000000, 0.0027809800000000, -0.0145048500000000 ] - [ -0.0415474300000000, 0.0027150000000000, -0.0147858600000000 ] - [ 0.0014631800000000, -0.0030242400000000, -0.0011440400000000 ] - [ 0.0013211000000000, -0.0034357800000000, -0.0010026000000000 ] - [ 0.0013221700000000, -0.0036072100000000, -0.0009895000000000 ] - [ 0.0013405800000000, -0.0034998500000000, -0.0008499200000000 ] - [ 0.0014702000000000, -0.0046136300000000, 0.0007401400000000 ] - [ 0.0023642000000000, -0.0036857000000000, -0.0009784000000000 ] - [ 0.0015169000000000, -0.0032879600000000, -0.0003747300000000 ] - [ 0.0015121100000000, -0.0032830900000000, -0.0006318100000000 ] - [ -0.0014427900000000, 0.0041219900000000, 0.0016706200000000 ] - [ -0.0014026400000000, 0.0034514000000000, 0.0008153200000000 ] - [ -0.0031101700000000, 0.0042783900000000, 0.0025027800000000 ] - [ -0.0015304300000000, 0.0032994500000000, 0.0006916200000000 ] - [ -0.0014182400000000, 0.0031199100000000, 0.0004238300000000 ] - [ -0.0013535400000000, 0.0033239800000000, 0.0005297500000000 ] - [ -0.0011424600000000, 0.0033254500000000, 0.0004446500000000 ] - [ -0.0012771100000000, 0.0034084500000000, 0.0005677700000000 ] - [ -0.0013258600000000, -0.0035072400000000, 0.0006120800000000 ] - [ -0.0013421700000000, -0.0033539300000000, 0.0008574700000000 ] - [ 0.0018907200000000, -0.0046646100000000, -0.0016770600000000 ] - [ -0.0011517500000000, -0.0033979300000000, 0.0009940900000000 ] - [ -0.0012313000000000, -0.0033227300000000, 0.0006014700000000 ] - [ -0.0013579900000000, -0.0035159600000000, 0.0006016400000000 ] - [ -0.0013742900000000, -0.0021366100000000, -0.0008405600000000 ] - [ -0.0015611500000000, -0.0033560400000000, 0.0005804400000000 ] - [ 0.0048862900000000, 0.0041046600000000, -0.0029687700000000 ] - [ -0.0002827000000000, 0.0024716100000000, -0.0000241100000000 ] - [ 0.0012261100000000, 0.0035121300000000, -0.0007115400000000 ] - [ 0.0013027400000000, 0.0033697100000000, -0.0006462600000000 ] - [ 0.0009497000000000, 0.0035673500000000, -0.0027887200000000 ] - [ 0.0014958000000000, 0.0035670300000000, -0.0008421300000000 ] - [ 0.0014458200000000, 0.0033925800000000, -0.0007597000000000 ] - [ 0.0014568700000000, 0.0034321100000000, -0.0007318200000000 ] - [ -0.0369158500000000, -0.0156260000000000, 0.0771516800000000 ] - [ -0.0208404500000000, -0.0075812700000000, -0.0011888500000000 ] - [ -0.0214746000000000, -0.0075610600000000, -0.0014669500000000 ] - [ -0.0211243200000000, -0.0075028100000000, -0.0019265800000000 ] - [ -0.0208130400000000, -0.0076465200000000, -0.0052635800000000 ] - [ -0.0214159800000000, -0.0073803400000000, -0.0037106300000000 ] - [ -0.0210644500000000, -0.0077508100000000, -0.0030521000000000 ] - [ -0.0211004500000000, -0.0077185500000000, -0.0028043000000000 ] - [ 0.0225384200000000, -0.0064446900000000, 0.0029997300000000 ] - [ 0.0198990700000000, -0.0059533000000000, 0.0074779000000000 ] - [ 0.0216143700000000, -0.0087096400000000, 0.0028868100000000 ] - [ 0.0195306800000000, -0.0089612500000000, 0.0074346800000000 ] - [ 0.0210401100000000, -0.0081102200000000, 0.0013922100000000 ] - [ 0.0213040700000000, -0.0077320600000000, 0.0013608400000000 ] - [ 0.0208542700000000, -0.0070384900000000, 0.0013680800000000 ] - [ 0.0214391400000000, -0.0074367200000000, 0.0013797100000000 ] - [ 0.0212901300000000, 0.0076445800000000, 0.0019665100000000 ] - [ 0.0210837600000000, 0.0077187000000000, 0.0019802500000000 ] - [ 0.0224102600000000, 0.0072229800000000, 0.0011625600000000 ] - [ 0.0189594400000000, 0.0075168800000000, -0.0019119000000000 ] - [ 0.0209551700000000, 0.0073731800000000, 0.0028486400000000 ] - [ 0.0214144500000000, 0.0074603700000000, 0.0024158200000000 ] - [ 0.0180802000000000, 0.0098231100000000, 0.0044118800000000 ] - [ 0.0309796300000000, 0.0108103600000000, -0.0053466400000000 ] - [ -0.0194133100000000, 0.0112916800000000, -0.0053316100000000 ] - [ -0.0210895900000000, 0.0082168100000000, -0.0023131100000000 ] - [ -0.0201501800000000, 0.0034236200000000, -0.0041144800000000 ] - [ -0.0212163800000000, 0.0073449400000000, -0.0022529900000000 ] - [ -0.0206761300000000, 0.0027448600000000, -0.0054803300000000 ] - [ -0.0210635700000000, 0.0067765600000000, -0.0023100300000000 ] - [ -0.0212233200000000, 0.0097635200000000, -0.0042505500000000 ] - [ -0.0212107800000000, 0.0078139000000000, -0.0022542900000000 ]