# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c48d6eca-1509-420e-ab62-e19ca9da28c7/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 Ga3Bi5Cl12 / R-3c (167) / materials id 29075](https://mdr.nims.go.jp/datasets/25ddf89b-089a-4f6a-a6bb-9e34f7968d45) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.845170940000005, 3.374711019999996, 10.030034519999989 ] # a - [ -5.845170939999994, 3.374711019999996, 10.030034519999989 ] # b - [ 0.000000000000006, -6.749422040000003, 10.030034519999989 ] # c points: - symbol: Cl # 1 coordinates: [ 0.810183310000000, 0.430900650000002, 0.532598480000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.532598480000000, 0.810183320000002, 0.430900640000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.430900640000000, 0.532598490000002, 0.810183310000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.967401520000000, 0.069099350000002, 0.689816700000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.689816700000000, 0.967401500000002, 0.069099370000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.069099370000000, 0.689816680000002, 0.967401520000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.189816690000000, 0.569099350000001, 0.467401520000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.467401520000000, 0.189816680000001, 0.569099360000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.569099360000000, 0.467401510000001, 0.189816690000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.032598480000000, 0.930900650000001, 0.310183300000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.310183300000000, 0.032598500000001, 0.930900630000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.930900630000000, 0.310183320000001, 0.032598480000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.609613540000000, 0.194468850000002, 0.768135800000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.768135800000000, 0.609613540000002, 0.194468850000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.194468850000000, 0.768135800000001, 0.609613540000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.731864210000000, 0.305531150000002, 0.890386460000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.694468840000000, 0.109613550000001, 0.268135790000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.109613540000000, 0.268135800000001, 0.694468840000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.268135790000000, 0.694468850000001, 0.109613540000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.805531150000000, 0.231864200000001, 0.390386460000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.231864200000000, 0.390386460000001, 0.805531150000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.390386460000000, 0.805531150000001, 0.231864200000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.305531160000000, 0.890386450000002, 0.731864210000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.890386460000000, 0.731864200000002, 0.305531160000000 ] mass: 35.453000 - symbol: Ga # 25 coordinates: [ 0.777345940000000, 0.249999990000002, 0.722654060000000 ] mass: 69.723000 - symbol: Ga # 26 coordinates: [ 0.722654060000000, 0.777345930000002, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 27 coordinates: [ 0.250000000000000, 0.722654050000002, 0.777345940000000 ] mass: 69.723000 - symbol: Ga # 28 coordinates: [ 0.222654060000000, 0.750000010000001, 0.277345940000000 ] mass: 69.723000 - symbol: Ga # 29 coordinates: [ 0.277345940000000, 0.222654070000001, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 30 coordinates: [ 0.750000000000000, 0.277345950000001, 0.222654060000000 ] mass: 69.723000 - symbol: Bi # 31 coordinates: [ 0.171367630000000, 0.171367620000001, 0.171367630000000 ] mass: 208.980400 - symbol: Bi # 32 coordinates: [ 0.328632370000000, 0.328632360000002, 0.328632370000000 ] mass: 208.980400 - symbol: Bi # 33 coordinates: [ 0.828632370000000, 0.828632380000002, 0.828632370000000 ] mass: 208.980400 - symbol: Bi # 34 coordinates: [ 0.671367630000000, 0.671367640000001, 0.671367630000000 ] mass: 208.980400 - symbol: Bi # 35 coordinates: [ 0.411718270000000, 0.250000000000002, 0.088281720000000 ] mass: 208.980400 - symbol: Bi # 36 coordinates: [ 0.088281720000000, 0.411718270000002, 0.250000000000000 ] mass: 208.980400 - symbol: Bi # 37 coordinates: [ 0.250000000000000, 0.088281720000002, 0.411718270000000 ] mass: 208.980400 - symbol: Bi # 38 coordinates: [ 0.588281730000000, 0.750000000000001, 0.911718280000000 ] mass: 208.980400 - symbol: Bi # 39 coordinates: [ 0.911718280000000, 0.588281730000001, 0.750000000000000 ] mass: 208.980400 - symbol: Bi # 40 coordinates: [ 0.750000000000000, 0.911718280000001, 0.588281730000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.085540697634413, 0.049386944742506, 0.033233518057058 ] # a* - [ -0.085540697634413, 0.049386944742506, 0.033233518057058 ] # b* - [ 0.000000000000000, -0.098773889485012, 0.033233518057058 ] # c*unit_cell: lattice: - [ 11.690341880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.845170940000000, 10.124133060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.090103559999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.218955830000000, 0.058629000000000, 0.591227480000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.941371000000000, 0.160326840000000, 0.591227480000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.839673160000000, 0.781044170000000, 0.591227480000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.391962330000000, 0.885622490000000, 0.575439190000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.114377510000000, 0.506339820000000, 0.575439190000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.493660180000000, 0.608037670000000, 0.575439190000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.781044170000000, 0.941371000000000, 0.408772520000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.058629000000000, 0.839673160000000, 0.408772520000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.160326840000000, 0.218955830000000, 0.408772520000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.608037670000000, 0.114377510000000, 0.424560810000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.885622490000000, 0.493660180000000, 0.424560810000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.506339820000000, 0.391962330000000, 0.424560810000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.085540810000000, 0.755936930000000, 0.524072730000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.244063070000000, 0.329603880000000, 0.524072730000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.670396120000000, 0.914459190000000, 0.524072730000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.089270270000000, 0.752207480000000, 0.642593940000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.337062780000000, 0.089270270000000, 0.357406060000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.752207480000000, 0.662937220000000, 0.357406060000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.910729730000000, 0.247792520000000, 0.357406060000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.329603880000000, 0.085540810000000, 0.475927270000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.755936930000000, 0.670396120000000, 0.475927270000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.914459190000000, 0.244063070000000, 0.475927270000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.662937220000000, 0.910729730000000, 0.642593940000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.247792520000000, 0.337062780000000, 0.642593940000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.885622490000000, 0.391962330000000, 0.924560810000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 26 coordinates: [ 0.608037670000000, 0.493660180000000, 0.924560810000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 27 coordinates: [ 0.506339820000000, 0.114377510000000, 0.924560810000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 28 coordinates: [ 0.058629000000000, 0.218955830000000, 0.908772520000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 29 coordinates: [ 0.781044170000000, 0.839673160000000, 0.908772520000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 30 coordinates: [ 0.160326840000000, 0.941371000000000, 0.908772520000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 31 coordinates: [ 0.447710840000000, 0.274704340000000, 0.742105860000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 32 coordinates: [ 0.725295660000000, 0.173006490000000, 0.742105860000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 33 coordinates: [ 0.826993510000000, 0.552289160000000, 0.742105860000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 34 coordinates: [ 0.274704340000000, 0.447710840000000, 0.757894140000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 35 coordinates: [ 0.552289160000000, 0.826993510000000, 0.757894140000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 36 coordinates: [ 0.173006490000000, 0.725295660000000, 0.757894140000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 37 coordinates: [ 0.752207480000000, 0.089270270000000, 0.857406060000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 38 coordinates: [ 0.910729730000000, 0.662937220000000, 0.857406060000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 39 coordinates: [ 0.337062780000000, 0.247792520000000, 0.857406060000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 40 coordinates: [ 0.755936930000000, 0.085540810000000, 0.975927270000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 41 coordinates: [ 0.003729450000000, 0.422603600000000, 0.690739400000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 42 coordinates: [ 0.418874150000000, 0.996270550000000, 0.690739400000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 43 coordinates: [ 0.577396400000000, 0.581125850000000, 0.690739400000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 44 coordinates: [ 0.996270550000000, 0.418874150000000, 0.809260600000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 45 coordinates: [ 0.422603600000000, 0.003729450000000, 0.809260600000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 46 coordinates: [ 0.581125850000000, 0.577396400000000, 0.809260600000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 47 coordinates: [ 0.329603880000000, 0.244063070000000, 0.975927270000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 48 coordinates: [ 0.914459190000000, 0.670396120000000, 0.975927270000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 49 coordinates: [ 0.552289160000000, 0.725295660000000, 0.257894140000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 50 coordinates: [ 0.274704340000000, 0.826993510000000, 0.257894140000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 51 coordinates: [ 0.173006490000000, 0.447710840000000, 0.257894140000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 52 coordinates: [ 0.725295660000000, 0.552289160000000, 0.242105860000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 53 coordinates: [ 0.447710840000000, 0.173006490000000, 0.242105860000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 54 coordinates: [ 0.826993510000000, 0.274704340000000, 0.242105860000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 55 coordinates: [ 0.114377510000000, 0.608037670000000, 0.075439190000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 56 coordinates: [ 0.391962330000000, 0.506339820000000, 0.075439190000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 57 coordinates: [ 0.493660180000000, 0.885622490000000, 0.075439190000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 58 coordinates: [ 0.941371000000000, 0.781044170000000, 0.091227480000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 59 coordinates: [ 0.218955830000000, 0.160326840000000, 0.091227480000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 60 coordinates: [ 0.839673160000000, 0.058629000000000, 0.091227480000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 61 coordinates: [ 0.418874150000000, 0.422603600000000, 0.190739400000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 62 coordinates: [ 0.577396400000000, 0.996270550000000, 0.190739400000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 63 coordinates: [ 0.003729450000000, 0.581125850000000, 0.190739400000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 64 coordinates: [ 0.422603600000000, 0.418874150000000, 0.309260600000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 65 coordinates: [ 0.670396120000000, 0.755936930000000, 0.024072730000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 66 coordinates: [ 0.085540810000000, 0.329603880000000, 0.024072730000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 67 coordinates: [ 0.244063070000000, 0.914459190000000, 0.024072730000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 68 coordinates: [ 0.662937220000000, 0.752207480000000, 0.142593940000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 69 coordinates: [ 0.089270270000000, 0.337062780000000, 0.142593940000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 70 coordinates: [ 0.247792520000000, 0.910729730000000, 0.142593940000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 71 coordinates: [ 0.996270550000000, 0.577396400000000, 0.309260600000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 72 coordinates: [ 0.581125850000000, 0.003729450000000, 0.309260600000000 ] mass: 35.453000 reduced_to: 24 - symbol: Ga # 73 coordinates: [ 0.194012610000000, 0.860679270000000, 0.583333330000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 74 coordinates: [ 0.139320730000000, 0.333333330000000, 0.583333330000000 ] mass: 69.723000 reduced_to: 74 - symbol: Ga # 75 coordinates: [ 0.666666670000000, 0.805987390000000, 0.583333330000000 ] mass: 69.723000 reduced_to: 75 - symbol: Ga # 76 coordinates: [ 0.805987390000000, 0.139320730000000, 0.416666670000000 ] mass: 69.723000 reduced_to: 76 - symbol: Ga # 77 coordinates: [ 0.860679270000000, 0.666666670000000, 0.416666670000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 78 coordinates: [ 0.333333330000000, 0.194012610000000, 0.416666670000000 ] mass: 69.723000 reduced_to: 78 - symbol: Ga # 79 coordinates: [ 0.860679270000000, 0.194012610000000, 0.916666670000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 80 coordinates: [ 0.805987390000000, 0.666666670000000, 0.916666670000000 ] mass: 69.723000 reduced_to: 74 - symbol: Ga # 81 coordinates: [ 0.333333330000000, 0.139320730000000, 0.916666670000000 ] mass: 69.723000 reduced_to: 75 - symbol: Ga # 82 coordinates: [ 0.472654060000000, 0.472654060000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 76 - symbol: Ga # 83 coordinates: [ 0.527345940000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 84 coordinates: [ 0.000000000000000, 0.527345940000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 78 - symbol: Ga # 85 coordinates: [ 0.527345940000000, 0.527345940000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 86 coordinates: [ 0.472654060000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 74 - symbol: Ga # 87 coordinates: [ 0.000000000000000, 0.472654060000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 75 - symbol: Ga # 88 coordinates: [ 0.139320730000000, 0.805987390000000, 0.083333330000000 ] mass: 69.723000 reduced_to: 76 - symbol: Ga # 89 coordinates: [ 0.194012610000000, 0.333333330000000, 0.083333330000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 90 coordinates: [ 0.666666670000000, 0.860679270000000, 0.083333330000000 ] mass: 69.723000 reduced_to: 78 - symbol: Bi # 91 coordinates: [ 0.666666670000000, 0.333333330000000, 0.504700960000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 92 coordinates: [ 0.666666670000000, 0.333333330000000, 0.661965700000000 ] mass: 208.980400 reduced_to: 92 - symbol: Bi # 93 coordinates: [ 0.333333330000000, 0.666666670000000, 0.495299040000000 ] mass: 208.980400 reduced_to: 93 - symbol: Bi # 94 coordinates: [ 0.333333330000000, 0.666666670000000, 0.338034300000000 ] mass: 208.980400 reduced_to: 94 - symbol: Bi # 95 coordinates: [ 0.828384940000000, 0.495051610000000, 0.583333330000000 ] mass: 208.980400 reduced_to: 95 - symbol: Bi # 96 coordinates: [ 0.504948390000000, 0.333333330000000, 0.583333330000000 ] mass: 208.980400 reduced_to: 96 - symbol: Bi # 97 coordinates: [ 0.666666670000000, 0.171615060000000, 0.583333330000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.171615060000000, 0.504948390000000, 0.416666670000000 ] mass: 208.980400 reduced_to: 98 - symbol: Bi # 99 coordinates: [ 0.495051610000000, 0.666666670000000, 0.416666670000000 ] mass: 208.980400 reduced_to: 99 - symbol: Bi # 100 coordinates: [ 0.333333330000000, 0.828384940000000, 0.416666670000000 ] mass: 208.980400 reduced_to: 100 - symbol: Bi # 101 coordinates: [ 0.333333330000000, 0.666666670000000, 0.838034300000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 102 coordinates: [ 0.333333330000000, 0.666666670000000, 0.995299040000000 ] mass: 208.980400 reduced_to: 92 - symbol: Bi # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.828632370000000 ] mass: 208.980400 reduced_to: 93 - symbol: Bi # 104 coordinates: [ 0.000000000000000, 0.000000000000000, 0.671367630000000 ] mass: 208.980400 reduced_to: 94 - symbol: Bi # 105 coordinates: [ 0.495051610000000, 0.828384940000000, 0.916666670000000 ] mass: 208.980400 reduced_to: 95 - symbol: Bi # 106 coordinates: [ 0.171615060000000, 0.666666670000000, 0.916666670000000 ] mass: 208.980400 reduced_to: 96 - symbol: Bi # 107 coordinates: [ 0.333333330000000, 0.504948390000000, 0.916666670000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 108 coordinates: [ 0.838281730000000, 0.838281730000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 98 - symbol: Bi # 109 coordinates: [ 0.161718270000000, 0.000000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 99 - symbol: Bi # 110 coordinates: [ 0.000000000000000, 0.161718270000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 100 - symbol: Bi # 111 coordinates: [ 0.000000000000000, 0.000000000000000, 0.171367630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 112 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328632370000000 ] mass: 208.980400 reduced_to: 92 - symbol: Bi # 113 coordinates: [ 0.666666670000000, 0.333333330000000, 0.161965700000000 ] mass: 208.980400 reduced_to: 93 - symbol: Bi # 114 coordinates: [ 0.666666670000000, 0.333333330000000, 0.004700960000000 ] mass: 208.980400 reduced_to: 94 - symbol: Bi # 115 coordinates: [ 0.161718270000000, 0.161718270000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 95 - symbol: Bi # 116 coordinates: [ 0.838281730000000, 0.000000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 96 - symbol: Bi # 117 coordinates: [ 0.000000000000000, 0.838281730000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 118 coordinates: [ 0.504948390000000, 0.171615060000000, 0.083333330000000 ] mass: 208.980400 reduced_to: 98 - symbol: Bi # 119 coordinates: [ 0.828384940000000, 0.333333330000000, 0.083333330000000 ] mass: 208.980400 reduced_to: 99 - symbol: Bi # 120 coordinates: [ 0.666666670000000, 0.495051610000000, 0.083333330000000 ] mass: 208.980400 reduced_to: 100supercell: lattice: - [ 11.690341880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.845170940000000, 10.124133060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.090103559999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.218955830000000, 0.058629000000000, 0.591227480000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.941371000000000, 0.160326840000000, 0.591227480000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.839673160000000, 0.781044170000000, 0.591227480000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.391962330000000, 0.885622490000000, 0.575439190000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.114377510000000, 0.506339820000000, 0.575439190000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.493660180000000, 0.608037670000000, 0.575439190000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.781044170000000, 0.941371000000000, 0.408772520000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.058629000000000, 0.839673160000000, 0.408772520000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.160326840000000, 0.218955830000000, 0.408772520000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.608037670000000, 0.114377510000000, 0.424560810000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.885622490000000, 0.493660180000000, 0.424560810000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.506339820000000, 0.391962330000000, 0.424560810000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.085540810000000, 0.755936930000000, 0.524072730000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.244063070000000, 0.329603880000000, 0.524072730000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.670396120000000, 0.914459190000000, 0.524072730000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.089270270000000, 0.752207480000000, 0.642593940000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.337062780000000, 0.089270270000000, 0.357406060000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.752207480000000, 0.662937220000000, 0.357406060000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.910729730000000, 0.247792520000000, 0.357406060000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.329603880000000, 0.085540810000000, 0.475927270000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.755936930000000, 0.670396120000000, 0.475927270000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.914459190000000, 0.244063070000000, 0.475927270000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.662937220000000, 0.910729730000000, 0.642593940000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.247792520000000, 0.337062780000000, 0.642593940000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.885622490000000, 0.391962330000000, 0.924560810000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 26 coordinates: [ 0.608037670000000, 0.493660180000000, 0.924560810000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 27 coordinates: [ 0.506339820000000, 0.114377510000000, 0.924560810000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 28 coordinates: [ 0.058629000000000, 0.218955830000000, 0.908772520000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 29 coordinates: [ 0.781044170000000, 0.839673160000000, 0.908772520000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 30 coordinates: [ 0.160326840000000, 0.941371000000000, 0.908772520000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 31 coordinates: [ 0.447710840000000, 0.274704340000000, 0.742105860000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 32 coordinates: [ 0.725295660000000, 0.173006490000000, 0.742105860000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 33 coordinates: [ 0.826993510000000, 0.552289160000000, 0.742105860000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 34 coordinates: [ 0.274704340000000, 0.447710840000000, 0.757894140000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 35 coordinates: [ 0.552289160000000, 0.826993510000000, 0.757894140000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 36 coordinates: [ 0.173006490000000, 0.725295660000000, 0.757894140000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 37 coordinates: [ 0.752207480000000, 0.089270270000000, 0.857406060000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 38 coordinates: [ 0.910729730000000, 0.662937220000000, 0.857406060000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 39 coordinates: [ 0.337062780000000, 0.247792520000000, 0.857406060000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 40 coordinates: [ 0.755936930000000, 0.085540810000000, 0.975927270000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 41 coordinates: [ 0.003729450000000, 0.422603600000000, 0.690739400000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 42 coordinates: [ 0.418874150000000, 0.996270550000000, 0.690739400000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 43 coordinates: [ 0.577396400000000, 0.581125850000000, 0.690739400000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 44 coordinates: [ 0.996270550000000, 0.418874150000000, 0.809260600000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 45 coordinates: [ 0.422603600000000, 0.003729450000000, 0.809260600000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 46 coordinates: [ 0.581125850000000, 0.577396400000000, 0.809260600000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 47 coordinates: [ 0.329603880000000, 0.244063070000000, 0.975927270000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 48 coordinates: [ 0.914459190000000, 0.670396120000000, 0.975927270000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 49 coordinates: [ 0.552289160000000, 0.725295660000000, 0.257894140000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 50 coordinates: [ 0.274704340000000, 0.826993510000000, 0.257894140000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 51 coordinates: [ 0.173006490000000, 0.447710840000000, 0.257894140000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 52 coordinates: [ 0.725295660000000, 0.552289160000000, 0.242105860000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 53 coordinates: [ 0.447710840000000, 0.173006490000000, 0.242105860000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 54 coordinates: [ 0.826993510000000, 0.274704340000000, 0.242105860000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 55 coordinates: [ 0.114377510000000, 0.608037670000000, 0.075439190000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 56 coordinates: [ 0.391962330000000, 0.506339820000000, 0.075439190000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 57 coordinates: [ 0.493660180000000, 0.885622490000000, 0.075439190000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 58 coordinates: [ 0.941371000000000, 0.781044170000000, 0.091227480000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 59 coordinates: [ 0.218955830000000, 0.160326840000000, 0.091227480000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 60 coordinates: [ 0.839673160000000, 0.058629000000000, 0.091227480000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 61 coordinates: [ 0.418874150000000, 0.422603600000000, 0.190739400000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 62 coordinates: [ 0.577396400000000, 0.996270550000000, 0.190739400000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 63 coordinates: [ 0.003729450000000, 0.581125850000000, 0.190739400000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 64 coordinates: [ 0.422603600000000, 0.418874150000000, 0.309260600000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 65 coordinates: [ 0.670396120000000, 0.755936930000000, 0.024072730000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 66 coordinates: [ 0.085540810000000, 0.329603880000000, 0.024072730000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 67 coordinates: [ 0.244063070000000, 0.914459190000000, 0.024072730000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 68 coordinates: [ 0.662937220000000, 0.752207480000000, 0.142593940000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 69 coordinates: [ 0.089270270000000, 0.337062780000000, 0.142593940000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 70 coordinates: [ 0.247792520000000, 0.910729730000000, 0.142593940000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 71 coordinates: [ 0.996270550000000, 0.577396400000000, 0.309260600000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 72 coordinates: [ 0.581125850000000, 0.003729450000000, 0.309260600000000 ] mass: 35.453000 reduced_to: 24 - symbol: Ga # 73 coordinates: [ 0.194012610000000, 0.860679270000000, 0.583333330000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 74 coordinates: [ 0.139320730000000, 0.333333330000000, 0.583333330000000 ] mass: 69.723000 reduced_to: 74 - symbol: Ga # 75 coordinates: [ 0.666666670000000, 0.805987390000000, 0.583333330000000 ] mass: 69.723000 reduced_to: 75 - symbol: Ga # 76 coordinates: [ 0.805987390000000, 0.139320730000000, 0.416666670000000 ] mass: 69.723000 reduced_to: 76 - symbol: Ga # 77 coordinates: [ 0.860679270000000, 0.666666670000000, 0.416666670000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 78 coordinates: [ 0.333333330000000, 0.194012610000000, 0.416666670000000 ] mass: 69.723000 reduced_to: 78 - symbol: Ga # 79 coordinates: [ 0.860679270000000, 0.194012610000000, 0.916666670000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 80 coordinates: [ 0.805987390000000, 0.666666670000000, 0.916666670000000 ] mass: 69.723000 reduced_to: 74 - symbol: Ga # 81 coordinates: [ 0.333333330000000, 0.139320730000000, 0.916666670000000 ] mass: 69.723000 reduced_to: 75 - symbol: Ga # 82 coordinates: [ 0.472654060000000, 0.472654060000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 76 - symbol: Ga # 83 coordinates: [ 0.527345940000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 84 coordinates: [ 0.000000000000000, 0.527345940000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 78 - symbol: Ga # 85 coordinates: [ 0.527345940000000, 0.527345940000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 86 coordinates: [ 0.472654060000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 74 - symbol: Ga # 87 coordinates: [ 0.000000000000000, 0.472654060000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 75 - symbol: Ga # 88 coordinates: [ 0.139320730000000, 0.805987390000000, 0.083333330000000 ] mass: 69.723000 reduced_to: 76 - symbol: Ga # 89 coordinates: [ 0.194012610000000, 0.333333330000000, 0.083333330000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 90 coordinates: [ 0.666666670000000, 0.860679270000000, 0.083333330000000 ] mass: 69.723000 reduced_to: 78 - symbol: Bi # 91 coordinates: [ 0.666666670000000, 0.333333330000000, 0.504700960000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 92 coordinates: [ 0.666666670000000, 0.333333330000000, 0.661965700000000 ] mass: 208.980400 reduced_to: 92 - symbol: Bi # 93 coordinates: [ 0.333333330000000, 0.666666670000000, 0.495299040000000 ] mass: 208.980400 reduced_to: 93 - symbol: Bi # 94 coordinates: [ 0.333333330000000, 0.666666670000000, 0.338034300000000 ] mass: 208.980400 reduced_to: 94 - symbol: Bi # 95 coordinates: [ 0.828384940000000, 0.495051610000000, 0.583333330000000 ] mass: 208.980400 reduced_to: 95 - symbol: Bi # 96 coordinates: [ 0.504948390000000, 0.333333330000000, 0.583333330000000 ] mass: 208.980400 reduced_to: 96 - symbol: Bi # 97 coordinates: [ 0.666666670000000, 0.171615060000000, 0.583333330000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.171615060000000, 0.504948390000000, 0.416666670000000 ] mass: 208.980400 reduced_to: 98 - symbol: Bi # 99 coordinates: [ 0.495051610000000, 0.666666670000000, 0.416666670000000 ] mass: 208.980400 reduced_to: 99 - symbol: Bi # 100 coordinates: [ 0.333333330000000, 0.828384940000000, 0.416666670000000 ] mass: 208.980400 reduced_to: 100 - symbol: Bi # 101 coordinates: [ 0.333333330000000, 0.666666670000000, 0.838034300000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 102 coordinates: [ 0.333333330000000, 0.666666670000000, 0.995299040000000 ] mass: 208.980400 reduced_to: 92 - symbol: Bi # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.828632370000000 ] mass: 208.980400 reduced_to: 93 - symbol: Bi # 104 coordinates: [ 0.000000000000000, 0.000000000000000, 0.671367630000000 ] mass: 208.980400 reduced_to: 94 - symbol: Bi # 105 coordinates: [ 0.495051610000000, 0.828384940000000, 0.916666670000000 ] mass: 208.980400 reduced_to: 95 - symbol: Bi # 106 coordinates: [ 0.171615060000000, 0.666666670000000, 0.916666670000000 ] mass: 208.980400 reduced_to: 96 - symbol: Bi # 107 coordinates: [ 0.333333330000000, 0.504948390000000, 0.916666670000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 108 coordinates: [ 0.838281730000000, 0.838281730000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 98 - symbol: Bi # 109 coordinates: [ 0.161718270000000, 0.000000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 99 - symbol: Bi # 110 coordinates: [ 0.000000000000000, 0.161718270000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 100 - symbol: Bi # 111 coordinates: [ 0.000000000000000, 0.000000000000000, 0.171367630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 112 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328632370000000 ] mass: 208.980400 reduced_to: 92 - symbol: Bi # 113 coordinates: [ 0.666666670000000, 0.333333330000000, 0.161965700000000 ] mass: 208.980400 reduced_to: 93 - symbol: Bi # 114 coordinates: [ 0.666666670000000, 0.333333330000000, 0.004700960000000 ] mass: 208.980400 reduced_to: 94 - symbol: Bi # 115 coordinates: [ 0.161718270000000, 0.161718270000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 95 - symbol: Bi # 116 coordinates: [ 0.838281730000000, 0.000000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 96 - symbol: Bi # 117 coordinates: [ 0.000000000000000, 0.838281730000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 118 coordinates: [ 0.504948390000000, 0.171615060000000, 0.083333330000000 ] mass: 208.980400 reduced_to: 98 - symbol: Bi # 119 coordinates: [ 0.828384940000000, 0.333333330000000, 0.083333330000000 ] mass: 208.980400 reduced_to: 99 - symbol: Bi # 120 coordinates: [ 0.666666670000000, 0.495051610000000, 0.083333330000000 ] mass: 208.980400 reduced_to: 100displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0303174500000000, 0.0357115200000000, 0.0074310800000000 ] - [ 0.0004724000000000, -0.0006972500000000, 0.0007258000000000 ] - [ 0.0011036200000000, 0.0003354700000000, 0.0008094100000000 ] - [ 0.0093126500000000, -0.0055155100000000, -0.0027812700000000 ] - [ 0.0001563600000000, -0.0001472600000000, -0.0004945200000000 ] - [ 0.0002392700000000, -0.0005742800000000, -0.0004915500000000 ] - [ 0.0002109900000000, -0.0003944100000000, -0.0006635000000000 ] - [ 0.0002782000000000, 0.0003867700000000, -0.0006840900000000 ] - [ -0.0005353500000000, 0.0000830600000000, -0.0006684900000000 ] - [ -0.0003085500000000, -0.0001453300000000, 0.0005156800000000 ] - [ 0.0002855400000000, -0.0003237200000000, 0.0005765600000000 ] - [ 0.0000928800000000, 0.0004795300000000, 0.0005772000000000 ] - [ -0.0006528100000000, -0.0005650800000000, -0.0001329200000000 ] - [ 0.0004397100000000, -0.0007203600000000, 0.0003008900000000 ] - [ 0.0002144800000000, -0.0001081400000000, -0.0001999400000000 ] - [ -0.0020569000000000, -0.0007701700000000, 0.0007784300000000 ] - [ -0.0002339900000000, -0.0002672100000000, -0.0004836500000000 ] - [ -0.0000976500000000, 0.0003214300000000, -0.0003872800000000 ] - [ 0.0003287100000000, -0.0000889000000000, -0.0003656800000000 ] - [ 0.0001908200000000, 0.0002520400000000, -0.0003960000000000 ] - [ -0.0001610000000000, -0.0001837900000000, 0.0001954400000000 ] - [ -0.0001688900000000, 0.0002892700000000, 0.0003688000000000 ] - [ 0.0005957900000000, 0.0002726700000000, 0.0005949700000000 ] - [ 0.0008380500000000, -0.0018935600000000, 0.0000381800000000 ] - [ -0.0000541700000000, 0.0004092900000000, 0.0005394700000000 ] - [ -0.0003306300000000, -0.0002587400000000, 0.0005357000000000 ] - [ 0.0003559200000000, -0.0001605100000000, 0.0005416500000000 ] - [ 0.0005412400000000, 0.0000128000000000, -0.0007157800000000 ] - [ -0.0002826500000000, 0.0003979400000000, -0.0006917300000000 ] - [ -0.0004309800000000, -0.0004452600000000, -0.0008860100000000 ] - [ -0.0001945200000000, -0.0005191100000000, -0.0003909200000000 ] - [ 0.0007253000000000, 0.0002779400000000, -0.0004171900000000 ] - [ -0.0004751200000000, 0.0004187200000000, -0.0002928300000000 ] - [ -0.0006940500000000, -0.0003759700000000, 0.0006412300000000 ] - [ 0.0005062900000000, -0.0004421100000000, 0.0007106700000000 ] - [ 0.0000850800000000, 0.0005384200000000, 0.0006852800000000 ] - [ 0.0002698200000000, -0.0002677200000000, -0.0004339200000000 ] - [ 0.0000948600000000, 0.0003560000000000, -0.0004521600000000 ] - [ -0.0003796700000000, -0.0001131600000000, -0.0004096000000000 ] - [ -0.0002707700000000, 0.0000431100000000, 0.0001913500000000 ] - [ -0.0000827100000000, -0.0003039000000000, -0.0000579400000000 ] - [ 0.0000473500000000, 0.0002145100000000, 0.0003314100000000 ] - [ 0.0002040100000000, 0.0000334500000000, -0.0000232600000000 ] - [ 0.0004542200000000, -0.0001314000000000, 0.0003888700000000 ] - [ -0.0002398500000000, -0.0003255800000000, 0.0005067400000000 ] - [ -0.0000577100000000, 0.0005037500000000, 0.0003629600000000 ] - [ 0.0001708400000000, 0.0001975100000000, 0.0001788600000000 ] - [ 0.0001000100000000, -0.0002526100000000, 0.0001792000000000 ] - [ -0.0000478400000000, 0.0004234200000000, 0.0005327500000000 ] - [ -0.0003578500000000, -0.0002429700000000, 0.0005155100000000 ] - [ 0.0003889000000000, -0.0001665500000000, 0.0005326100000000 ] - [ 0.0004693600000000, 0.0000670900000000, -0.0006926100000000 ] - [ -0.0002896800000000, 0.0003742300000000, -0.0006958800000000 ] - [ -0.0001765000000000, -0.0004450900000000, -0.0006934400000000 ] - [ 0.0001764200000000, -0.0004359600000000, -0.0006868400000000 ] - [ 0.0002951200000000, 0.0003768200000000, -0.0006903600000000 ] - [ -0.0004684800000000, 0.0000645000000000, -0.0006868500000000 ] - [ -0.0004129100000000, -0.0001572500000000, 0.0005350000000000 ] - [ 0.0003414000000000, -0.0002806300000000, 0.0005358200000000 ] - [ 0.0000720200000000, 0.0004432100000000, 0.0005383200000000 ] - [ 0.0002255500000000, -0.0003080900000000, -0.0004210600000000 ] - [ 0.0001556400000000, 0.0003512500000000, -0.0004196000000000 ] - [ -0.0003804300000000, -0.0000419100000000, -0.0004181400000000 ] - [ -0.0002995400000000, 0.0000277300000000, 0.0001873300000000 ] - [ -0.0002108200000000, -0.0002824500000000, -0.0004161000000000 ] - [ -0.0001379400000000, 0.0003248800000000, -0.0004157800000000 ] - [ 0.0003531600000000, -0.0000373600000000, -0.0004294200000000 ] - [ 0.0002704700000000, 0.0000517600000000, 0.0001879600000000 ] - [ -0.0000897100000000, -0.0002600900000000, 0.0001874900000000 ] - [ -0.0001801600000000, 0.0002078800000000, 0.0001878300000000 ] - [ 0.0001802600000000, 0.0002481300000000, 0.0001855700000000 ] - [ 0.0001268400000000, -0.0002795200000000, 0.0001890200000000 ] - [ 0.0188329900000000, -0.0287278200000000, -0.0042210900000000 ] - [ -0.0015636400000000, 0.0007807800000000, -0.0005018400000000 ] - [ -0.0006899100000000, -0.0005109200000000, -0.0006187300000000 ] - [ -0.0006139000000000, -0.0009421700000000, 0.0000076300000000 ] - [ 0.0009941200000000, -0.0000216600000000, 0.0001774400000000 ] - [ -0.0002729900000000, 0.0006394900000000, 0.0002734000000000 ] - [ 0.0004058700000000, 0.0008416000000000, 0.0002094700000000 ] - [ -0.0009746500000000, -0.0000758200000000, 0.0002561300000000 ] - [ 0.0006174000000000, -0.0006879900000000, 0.0002347500000000 ] - [ -0.0001646200000000, -0.0008486800000000, -0.0003832900000000 ] - [ 0.0003828600000000, 0.0000720500000000, -0.0007670700000000 ] - [ -0.0005172800000000, 0.0007837400000000, -0.0003772700000000 ] - [ 0.0003684000000000, 0.0007906200000000, 0.0002169100000000 ] - [ -0.0008618800000000, -0.0000840500000000, 0.0002178600000000 ] - [ 0.0004933600000000, -0.0006969100000000, 0.0002200000000000 ] - [ -0.0005901300000000, -0.0007840600000000, 0.0002188900000000 ] - [ 0.0009625900000000, -0.0001100300000000, 0.0002120500000000 ] - [ -0.0003995500000000, 0.0008904600000000, 0.0002077300000000 ] - [ -0.0001888200000000, 0.0000537700000000, 0.0002000700000000 ] - [ -0.0000585400000000, 0.0001114000000000, -0.0011272000000000 ] - [ -0.0002503300000000, 0.0009599800000000, 0.0013794500000000 ] - [ -0.0000354600000000, -0.0000338500000000, 0.0000185100000000 ] - [ 0.0010501900000000, 0.0013436500000000, 0.0000876100000000 ] - [ 0.0016970800000000, 0.0018783100000000, -0.0002956900000000 ] - [ -0.0005113400000000, -0.0016073800000000, -0.0000378500000000 ] - [ -0.0002202500000000, -0.0004920200000000, -0.0002808600000000 ] - [ 0.0005445600000000, -0.0000999200000000, -0.0001022400000000 ] - [ -0.0002924200000000, 0.0005567200000000, 0.0000782500000000 ] - [ -0.0000468000000000, 0.0000774000000000, -0.0002220700000000 ] - [ -0.0000002300000000, -0.0000008800000000, 0.0005466300000000 ] - [ 0.0000001200000000, 0.0003760600000000, 0.0006409200000000 ] - [ 0.0005947400000000, 0.0000649300000000, 0.0013672800000000 ] - [ 0.0002854700000000, 0.0005509500000000, -0.0000123100000000 ] - [ -0.0005815700000000, -0.0000678900000000, -0.0000026700000000 ] - [ 0.0003245700000000, -0.0005099100000000, 0.0000163700000000 ] - [ -0.0001034000000000, -0.0018951100000000, -0.0017768400000000 ] - [ 0.0015364900000000, -0.0001250500000000, -0.0001938700000000 ] - [ -0.0004577800000000, 0.0019908100000000, -0.0007046100000000 ] - [ -0.0000027300000000, 0.0000008300000000, 0.0000129200000000 ] - [ 0.0000059600000000, -0.0000074600000000, 0.0005265200000000 ] - [ -0.0000016300000000, -0.0000013100000000, 0.0005734200000000 ] - [ 0.0000023700000000, -0.0000022900000000, 0.0000140600000000 ] - [ 0.0003316400000000, 0.0005982900000000, -0.0000189000000000 ] - [ -0.0006858600000000, -0.0000141900000000, -0.0000216800000000 ] - [ 0.0003617000000000, -0.0005808000000000, -0.0000159200000000 ] - [ -0.0003480600000000, -0.0005768600000000, -0.0000214000000000 ] - [ 0.0006750600000000, -0.0000143200000000, -0.0000234400000000 ] - [ -0.0003260600000000, 0.0005903300000000, -0.0000221400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0300948700000000, -0.0343504300000000, -0.0061516600000000 ] - [ -0.0011460400000000, 0.0000197100000000, 0.0005077200000000 ] - [ -0.0002042200000000, -0.0005601600000000, 0.0004183300000000 ] - [ -0.0083223900000000, 0.0056570800000000, 0.0015288700000000 ] - [ -0.0007924400000000, 0.0008078500000000, -0.0007303800000000 ] - [ -0.0004930000000000, -0.0003168900000000, -0.0007377800000000 ] - [ 0.0000550500000000, -0.0004976500000000, -0.0005649900000000 ] - [ 0.0003727800000000, 0.0002998100000000, -0.0005477100000000 ] - [ -0.0003696800000000, 0.0001309600000000, -0.0005598800000000 ] - [ -0.0005725800000000, -0.0000727400000000, 0.0007093800000000 ] - [ 0.0003424600000000, -0.0003314000000000, 0.0006471900000000 ] - [ 0.0001611700000000, 0.0004053200000000, 0.0006515000000000 ] - [ 0.0010283500000000, 0.0000919200000000, -0.0004666900000000 ] - [ -0.0001898600000000, 0.0013204600000000, -0.0009271900000000 ] - [ -0.0008502300000000, 0.0000336700000000, -0.0004182500000000 ] - [ 0.0014423100000000, 0.0009231800000000, -0.0001866600000000 ] - [ -0.0001627800000000, -0.0002109900000000, -0.0001265400000000 ] - [ -0.0001192800000000, 0.0002623100000000, -0.0002245000000000 ] - [ 0.0002846100000000, -0.0000159800000000, -0.0002517400000000 ] - [ 0.0004429500000000, -0.0001776900000000, 0.0010152900000000 ] - [ -0.0000902600000000, -0.0004029200000000, 0.0004215600000000 ] - [ -0.0002149400000000, 0.0002216100000000, 0.0002531500000000 ] - [ -0.0002020700000000, 0.0002064300000000, 0.0000163800000000 ] - [ -0.0006323700000000, 0.0013375900000000, 0.0005841500000000 ] - [ -0.0001984400000000, 0.0004627900000000, 0.0006846100000000 ] - [ -0.0003084400000000, -0.0004025900000000, 0.0006929700000000 ] - [ 0.0005229500000000, -0.0000557000000000, 0.0006819000000000 ] - [ 0.0003651100000000, 0.0002047400000000, -0.0005130700000000 ] - [ -0.0003535700000000, 0.0002778300000000, -0.0005364100000000 ] - [ 0.0001668200000000, -0.0004594300000000, -0.0003442300000000 ] - [ 0.0004359800000000, -0.0003459100000000, -0.0008377900000000 ] - [ -0.0000874800000000, 0.0003699200000000, -0.0008163700000000 ] - [ -0.0003854200000000, -0.0001935000000000, -0.0009344400000000 ] - [ -0.0001720800000000, 0.0001509200000000, 0.0005858600000000 ] - [ 0.0001206200000000, -0.0001933100000000, 0.0005144300000000 ] - [ 0.0001523200000000, 0.0003371800000000, 0.0005420700000000 ] - [ 0.0001266900000000, -0.0002119700000000, -0.0001851100000000 ] - [ 0.0001202300000000, 0.0002268400000000, -0.0001564800000000 ] - [ -0.0002325900000000, 0.0000084700000000, -0.0002001800000000 ] - [ -0.0003645200000000, 0.0000324400000000, 0.0004327500000000 ] - [ -0.0003229600000000, -0.0002510800000000, -0.0005578500000000 ] - [ -0.0003296200000000, 0.0004151500000000, -0.0009502700000000 ] - [ 0.0004835200000000, -0.0001041600000000, -0.0005998400000000 ] - [ 0.0002294600000000, 0.0002046900000000, 0.0002223400000000 ] - [ -0.0000422800000000, -0.0003038000000000, 0.0001065800000000 ] - [ -0.0003473000000000, 0.0000527200000000, 0.0002567000000000 ] - [ 0.0002124800000000, 0.0003131200000000, 0.0004360400000000 ] - [ 0.0001502500000000, -0.0003348500000000, 0.0004355500000000 ] - [ -0.0001904600000000, 0.0004430100000000, 0.0006942300000000 ] - [ -0.0002819900000000, -0.0004010000000000, 0.0007150900000000 ] - [ 0.0004783600000000, -0.0000594600000000, 0.0006937700000000 ] - [ 0.0003993700000000, 0.0001615600000000, -0.0005332800000000 ] - [ -0.0003374800000000, 0.0002594600000000, -0.0005285200000000 ] - [ -0.0000626200000000, -0.0004350500000000, -0.0005361100000000 ] - [ 0.0000738000000000, -0.0004345200000000, -0.0005358500000000 ] - [ 0.0003446800000000, 0.0002841900000000, -0.0005364200000000 ] - [ -0.0004130400000000, 0.0001529100000000, -0.0005355100000000 ] - [ -0.0004927000000000, -0.0000586900000000, 0.0006951700000000 ] - [ 0.0002953500000000, -0.0003978200000000, 0.0006936600000000 ] - [ 0.0001978000000000, 0.0004641200000000, 0.0006964400000000 ] - [ 0.0001774300000000, -0.0002512600000000, -0.0001983900000000 ] - [ 0.0001244000000000, 0.0002771100000000, -0.0001908800000000 ] - [ -0.0003063900000000, -0.0000260600000000, -0.0001977900000000 ] - [ -0.0003868300000000, 0.0000415600000000, 0.0004347200000000 ] - [ -0.0001708500000000, -0.0002293800000000, -0.0001998900000000 ] - [ -0.0001126500000000, 0.0002624700000000, -0.0001973600000000 ] - [ 0.0002798900000000, -0.0000392600000000, -0.0001902600000000 ] - [ 0.0003444200000000, 0.0000520800000000, 0.0004270600000000 ] - [ -0.0001262400000000, -0.0003231700000000, 0.0004255400000000 ] - [ -0.0002178100000000, 0.0002713300000000, 0.0004311800000000 ] - [ 0.0002224200000000, 0.0003126600000000, 0.0004317000000000 ] - [ 0.0001537700000000, -0.0003500100000000, 0.0004239500000000 ] - [ -0.0180541300000000, 0.0298738500000000, 0.0041443700000000 ] - [ -0.0003584000000000, -0.0008580800000000, 0.0004975000000000 ] - [ 0.0017303200000000, -0.0011074900000000, 0.0006175300000000 ] - [ -0.0002562400000000, -0.0007823300000000, 0.0000020600000000 ] - [ 0.0009406400000000, 0.0000878300000000, -0.0001662400000000 ] - [ -0.0007705300000000, 0.0009829700000000, -0.0002729000000000 ] - [ 0.0006529900000000, 0.0007751400000000, -0.0002006100000000 ] - [ -0.0009487400000000, 0.0001675500000000, -0.0002533300000000 ] - [ 0.0002920800000000, -0.0010245200000000, -0.0002232200000000 ] - [ -0.0007080400000000, -0.0006553400000000, 0.0003869900000000 ] - [ 0.0013245600000000, -0.0000739000000000, 0.0007798700000000 ] - [ -0.0003353400000000, 0.0006881500000000, 0.0003791300000000 ] - [ 0.0005015200000000, 0.0007153400000000, -0.0002193000000000 ] - [ -0.0008412600000000, 0.0000854300000000, -0.0002257700000000 ] - [ 0.0003580900000000, -0.0007778300000000, -0.0002169900000000 ] - [ -0.0004667700000000, -0.0008334500000000, -0.0002318200000000 ] - [ 0.0009600400000000, 0.0000206100000000, -0.0002198500000000 ] - [ -0.0005124500000000, 0.0008199800000000, -0.0002231700000000 ] - [ 0.0001869400000000, -0.0000562100000000, -0.0007637400000000 ] - [ 0.0000591300000000, -0.0001120500000000, 0.0017018400000000 ] - [ 0.0002584300000000, -0.0009609200000000, -0.0008144800000000 ] - [ 0.0000346300000000, 0.0000339900000000, -0.0005839300000000 ] - [ -0.0003830800000000, -0.0001722200000000, -0.0000865700000000 ] - [ -0.0030202500000000, -0.0018045700000000, 0.0002846600000000 ] - [ 0.0012054200000000, 0.0004391600000000, 0.0000381400000000 ] - [ -0.0004538800000000, -0.0006832700000000, 0.0002791900000000 ] - [ 0.0008052700000000, 0.0001018900000000, 0.0001041400000000 ] - [ -0.0003858000000000, 0.0006117000000000, -0.0000803000000000 ] - [ 0.0000481200000000, -0.0000784800000000, -0.0003409000000000 ] - [ 0.0000006900000000, 0.0000004000000000, 0.0000119500000000 ] - [ -0.0000014600000000, -0.0003822100000000, -0.0000807800000000 ] - [ -0.0006290100000000, -0.0000662400000000, -0.0019267900000000 ] - [ 0.0003944900000000, 0.0006208600000000, 0.0000122100000000 ] - [ -0.0007718900000000, 0.0000735200000000, 0.0000017700000000 ] - [ 0.0003501900000000, -0.0006619600000000, -0.0000172700000000 ] - [ -0.0005767000000000, 0.0007369200000000, 0.0018051500000000 ] - [ -0.0001953800000000, 0.0001266900000000, 0.0001973900000000 ] - [ -0.0002164300000000, -0.0008377900000000, 0.0007142700000000 ] - [ 0.0000022300000000, -0.0000007500000000, -0.0005749300000000 ] - [ -0.0000061700000000, 0.0000075600000000, 0.0000295800000000 ] - [ 0.0000013800000000, 0.0000014900000000, -0.0000136800000000 ] - [ -0.0000034500000000, 0.0000028900000000, -0.0005783500000000 ] - [ 0.0003448200000000, 0.0005724300000000, 0.0000191400000000 ] - [ -0.0006642300000000, 0.0000159400000000, 0.0000212100000000 ] - [ 0.0003141100000000, -0.0005868800000000, 0.0000157400000000 ] - [ -0.0003317800000000, -0.0005946400000000, 0.0000218300000000 ] - [ 0.0006773200000000, 0.0000100900000000, 0.0000247200000000 ] - [ -0.0003487400000000, 0.0005803400000000, 0.0000229900000000 ]- atom: 1 displacement: [ -0.0049999999951867, 0.0086602540406234, 0.0000000000000000 ] forces: - [ 0.0444480500000000, -0.0980640900000000, -0.0067763000000000 ] - [ -0.0012519600000000, -0.0001234100000000, 0.0006515000000000 ] - [ 0.0007174100000000, -0.0001443600000000, 0.0004160400000000 ] - [ -0.0094051100000000, 0.0045261100000000, 0.0017002300000000 ] - [ -0.0001048500000000, 0.0009655300000000, -0.0008587800000000 ] - [ -0.0002010500000000, 0.0001954200000000, -0.0006485600000000 ] - [ 0.0001441400000000, -0.0005804300000000, -0.0006058600000000 ] - [ 0.0004185700000000, 0.0003080200000000, -0.0004419000000000 ] - [ -0.0004643800000000, 0.0001270000000000, -0.0006336400000000 ] - [ -0.0003860500000000, -0.0003747600000000, 0.0003518700000000 ] - [ 0.0004372000000000, -0.0001680100000000, 0.0006190100000000 ] - [ 0.0000604000000000, 0.0004521700000000, 0.0005329600000000 ] - [ -0.0003211400000000, 0.0062398100000000, 0.0033427400000000 ] - [ -0.0007840700000000, 0.0024430900000000, -0.0016014200000000 ] - [ -0.0007894500000000, -0.0001107100000000, -0.0003140100000000 ] - [ 0.0005400900000000, 0.0103337800000000, -0.0050794900000000 ] - [ -0.0001780300000000, -0.0002618700000000, -0.0003324000000000 ] - [ -0.0001165200000000, 0.0002626900000000, -0.0002629100000000 ] - [ 0.0003247800000000, 0.0000235600000000, -0.0003634000000000 ] - [ 0.0003219400000000, -0.0001346100000000, 0.0003590400000000 ] - [ -0.0000132600000000, -0.0000627900000000, 0.0001982200000000 ] - [ -0.0000984800000000, 0.0001802200000000, 0.0001131600000000 ] - [ -0.0000518600000000, 0.0000211700000000, 0.0000447300000000 ] - [ -0.0018282400000000, 0.0034550500000000, 0.0014976500000000 ] - [ -0.0001753900000000, 0.0004427900000000, 0.0006383900000000 ] - [ -0.0002968300000000, -0.0003722000000000, 0.0006503100000000 ] - [ 0.0004912200000000, -0.0000728900000000, 0.0006441700000000 ] - [ 0.0003927500000000, 0.0001707500000000, -0.0005300800000000 ] - [ -0.0003156600000000, 0.0003033100000000, -0.0005483700000000 ] - [ 0.0000006700000000, -0.0004650800000000, -0.0004659200000000 ] - [ 0.0002061800000000, -0.0003054100000000, -0.0005998700000000 ] - [ 0.0001503400000000, 0.0001785400000000, -0.0005322500000000 ] - [ -0.0002185100000000, 0.0001746800000000, -0.0006757000000000 ] - [ -0.0003817400000000, 0.0000748200000000, 0.0006745500000000 ] - [ 0.0002180100000000, -0.0002879100000000, 0.0005500900000000 ] - [ 0.0001083800000000, 0.0004183500000000, 0.0003374100000000 ] - [ 0.0001589200000000, -0.0001963700000000, -0.0002455000000000 ] - [ 0.0001199600000000, 0.0002319000000000, -0.0002108900000000 ] - [ -0.0002428300000000, -0.0000262200000000, -0.0002282200000000 ] - [ -0.0003258700000000, 0.0000311600000000, 0.0003879300000000 ] - [ -0.0002819900000000, 0.0001216900000000, -0.0005049500000000 ] - [ -0.0003518000000000, 0.0002049200000000, -0.0006471100000000 ] - [ 0.0003507600000000, 0.0000234200000000, -0.0003542100000000 ] - [ 0.0002767500000000, 0.0001220200000000, 0.0002259600000000 ] - [ -0.0001056700000000, -0.0003276600000000, 0.0002209900000000 ] - [ -0.0002748400000000, 0.0001648300000000, 0.0003545200000000 ] - [ 0.0001880800000000, 0.0002776400000000, 0.0003975200000000 ] - [ 0.0001333600000000, -0.0002991600000000, 0.0003859800000000 ] - [ -0.0001816500000000, 0.0004336700000000, 0.0006597700000000 ] - [ -0.0002816100000000, -0.0004040900000000, 0.0006828800000000 ] - [ 0.0004610600000000, -0.0000580200000000, 0.0006569900000000 ] - [ 0.0004076500000000, 0.0001328200000000, -0.0005522900000000 ] - [ -0.0003205300000000, 0.0002862900000000, -0.0005573100000000 ] - [ -0.0000904600000000, -0.0004188300000000, -0.0005566300000000 ] - [ 0.0001049500000000, -0.0004256900000000, -0.0005564400000000 ] - [ 0.0003242600000000, 0.0003063200000000, -0.0005548000000000 ] - [ -0.0004193100000000, 0.0001230600000000, -0.0005530900000000 ] - [ -0.0004724100000000, -0.0000672500000000, 0.0006503400000000 ] - [ 0.0002939500000000, -0.0003756100000000, 0.0006475400000000 ] - [ 0.0001780300000000, 0.0004497100000000, 0.0006499700000000 ] - [ 0.0001736500000000, -0.0002470300000000, -0.0002487300000000 ] - [ 0.0001276600000000, 0.0002733200000000, -0.0002514400000000 ] - [ -0.0002995800000000, -0.0000269300000000, -0.0002420300000000 ] - [ -0.0003610700000000, 0.0000589700000000, 0.0003955400000000 ] - [ -0.0001683400000000, -0.0002253600000000, -0.0002463100000000 ] - [ -0.0001131700000000, 0.0002576900000000, -0.0002477900000000 ] - [ 0.0002773100000000, -0.0000342400000000, -0.0002455600000000 ] - [ 0.0003094200000000, 0.0000477900000000, 0.0003808900000000 ] - [ -0.0001144500000000, -0.0002931700000000, 0.0003826900000000 ] - [ -0.0001969600000000, 0.0002449700000000, 0.0003862800000000 ] - [ 0.0002033800000000, 0.0002911700000000, 0.0003938800000000 ] - [ 0.0001324700000000, -0.0003292500000000, 0.0003650800000000 ] - [ -0.0313460900000000, 0.0739733100000000, 0.0082125100000000 ] - [ 0.0006239800000000, -0.0013818500000000, 0.0006026300000000 ] - [ 0.0008557800000000, -0.0010839200000000, 0.0003725500000000 ] - [ -0.0005378900000000, -0.0007159800000000, 0.0002310700000000 ] - [ 0.0006739700000000, -0.0000681800000000, -0.0001991000000000 ] - [ -0.0005502900000000, 0.0008770900000000, 0.0001015300000000 ] - [ 0.0006053400000000, 0.0007870400000000, -0.0001130000000000 ] - [ -0.0009743200000000, 0.0001136400000000, -0.0001518100000000 ] - [ 0.0003611800000000, -0.0009243300000000, -0.0001589600000000 ] - [ -0.0005198100000000, -0.0008648700000000, -0.0000139500000000 ] - [ 0.0012302200000000, 0.0000954700000000, 0.0003905400000000 ] - [ -0.0005172400000000, 0.0003160000000000, 0.0005668000000000 ] - [ 0.0004817400000000, 0.0007212900000000, -0.0001336400000000 ] - [ -0.0008310700000000, 0.0000732000000000, -0.0001111900000000 ] - [ 0.0003807300000000, -0.0007844400000000, -0.0001393100000000 ] - [ -0.0004971700000000, -0.0008282500000000, -0.0001386000000000 ] - [ 0.0009697500000000, -0.0000076000000000, -0.0001316100000000 ] - [ -0.0004931000000000, 0.0008421000000000, -0.0001356500000000 ] - [ 0.0000850900000000, 0.0003939800000000, 0.0006473000000000 ] - [ -0.0001149600000000, 0.0004329900000000, -0.0002477200000000 ] - [ 0.0009441000000000, -0.0014648500000000, -0.0009475700000000 ] - [ -0.0000409900000000, 0.0000051500000000, -0.0005565200000000 ] - [ 0.0005014000000000, -0.0013072900000000, -0.0002854800000000 ] - [ -0.0042937500000000, -0.0022183300000000, 0.0006148900000000 ] - [ 0.0012964700000000, 0.0011466100000000, 0.0001976600000000 ] - [ -0.0004684100000000, -0.0009471600000000, 0.0002786900000000 ] - [ 0.0008380300000000, 0.0000937800000000, 0.0002627400000000 ] - [ -0.0002743100000000, 0.0010290700000000, -0.0001950400000000 ] - [ 0.0001306700000000, -0.0000697200000000, -0.0002821000000000 ] - [ 0.0000051900000000, 0.0000053800000000, 0.0001269100000000 ] - [ -0.0000078900000000, -0.0005014100000000, 0.0000459000000000 ] - [ 0.0008194900000000, 0.0018876100000000, -0.0028250900000000 ] - [ 0.0003635300000000, 0.0006218800000000, 0.0000022700000000 ] - [ -0.0007352700000000, 0.0000459700000000, 0.0000116000000000 ] - [ 0.0003476300000000, -0.0006499700000000, -0.0000344000000000 ] - [ -0.0006036000000000, -0.0001149300000000, 0.0013804200000000 ] - [ 0.0001714600000000, 0.0004839500000000, 0.0001944500000000 ] - [ -0.0000682600000000, -0.0001771400000000, -0.0001267900000000 ] - [ 0.0000035700000000, 0.0000033700000000, -0.0004542000000000 ] - [ -0.0000234800000000, 0.0000734400000000, 0.0001427300000000 ] - [ 0.0000003200000000, -0.0000022200000000, 0.0001116900000000 ] - [ -0.0000041600000000, 0.0000019400000000, -0.0004626700000000 ] - [ 0.0003557000000000, 0.0005660400000000, 0.0000174500000000 ] - [ -0.0006716700000000, 0.0000049000000000, 0.0000215900000000 ] - [ 0.0003142400000000, -0.0005766200000000, -0.0000033000000000 ] - [ -0.0003347500000000, -0.0005902600000000, 0.0000133100000000 ] - [ 0.0006763100000000, 0.0000043400000000, 0.0000147700000000 ] - [ -0.0003440600000000, 0.0005829400000000, 0.0000130600000000 ]- atom: 1 displacement: [ 0.0049999999951867, -0.0086602540406234, 0.0000000000000000 ] forces: - [ -0.0464385800000000, 0.1032387000000000, 0.0085758300000000 ] - [ 0.0005840700000000, -0.0005492400000000, 0.0005915200000000 ] - [ 0.0001771500000000, -0.0000709600000000, 0.0008197500000000 ] - [ 0.0104278700000000, -0.0043615100000000, -0.0029637000000000 ] - [ -0.0005191200000000, -0.0003223700000000, -0.0003718700000000 ] - [ -0.0000390000000000, -0.0010600800000000, -0.0005858500000000 ] - [ 0.0001101400000000, -0.0002995100000000, -0.0006303000000000 ] - [ 0.0002327400000000, 0.0003687200000000, -0.0008007800000000 ] - [ -0.0004181600000000, 0.0000890400000000, -0.0006005600000000 ] - [ -0.0004771100000000, 0.0001504400000000, 0.0008772800000000 ] - [ 0.0001902800000000, -0.0004758100000000, 0.0006124500000000 ] - [ 0.0001775000000000, 0.0004145200000000, 0.0007010200000000 ] - [ 0.0007102200000000, -0.0068241500000000, -0.0040132000000000 ] - [ 0.0010144800000000, -0.0017991700000000, 0.0009474800000000 ] - [ 0.0001544300000000, 0.0000304200000000, -0.0002988500000000 ] - [ -0.0011752300000000, -0.0103679000000000, 0.0057943700000000 ] - [ -0.0002273900000000, -0.0002175400000000, -0.0002716900000000 ] - [ -0.0001039100000000, 0.0003299900000000, -0.0003526300000000 ] - [ 0.0002934400000000, -0.0001330100000000, -0.0002524400000000 ] - [ 0.0003148600000000, 0.0002142500000000, 0.0002574100000000 ] - [ -0.0002422700000000, -0.0005317500000000, 0.0004202100000000 ] - [ -0.0002899700000000, 0.0003331800000000, 0.0005041200000000 ] - [ 0.0004565500000000, 0.0004602700000000, 0.0005670500000000 ] - [ 0.0019992400000000, -0.0039427800000000, -0.0008312000000000 ] - [ -0.0000659300000000, 0.0004214600000000, 0.0005910500000000 ] - [ -0.0003381700000000, -0.0002721700000000, 0.0005833400000000 ] - [ 0.0003740900000000, -0.0001487700000000, 0.0005836500000000 ] - [ 0.0005027000000000, 0.0000503900000000, -0.0007065400000000 ] - [ -0.0003161100000000, 0.0003571100000000, -0.0006872100000000 ] - [ -0.0002599800000000, -0.0004318900000000, -0.0007757100000000 ] - [ 0.0000210400000000, -0.0005550400000000, -0.0006323700000000 ] - [ 0.0004893100000000, 0.0004504300000000, -0.0007036000000000 ] - [ -0.0006271900000000, 0.0000578300000000, -0.0005536100000000 ] - [ -0.0004777100000000, -0.0003089900000000, 0.0005605500000000 ] - [ 0.0004071300000000, -0.0003334200000000, 0.0006811400000000 ] - [ 0.0001169000000000, 0.0004457300000000, 0.0008991700000000 ] - [ 0.0002435300000000, -0.0002875500000000, -0.0003758400000000 ] - [ 0.0000935100000000, 0.0003582000000000, -0.0003973200000000 ] - [ -0.0003769300000000, -0.0000822600000000, -0.0003835300000000 ] - [ -0.0003136100000000, 0.0000475500000000, 0.0002344100000000 ] - [ -0.0001283600000000, -0.0006805100000000, -0.0001004000000000 ] - [ 0.0000667700000000, 0.0004289000000000, 0.0000305200000000 ] - [ 0.0003416100000000, -0.0000936900000000, -0.0002646700000000 ] - [ 0.0004124500000000, -0.0000471500000000, 0.0003840500000000 ] - [ -0.0001777500000000, -0.0003076700000000, 0.0003916200000000 ] - [ -0.0001324400000000, 0.0004015700000000, 0.0002680300000000 ] - [ 0.0001991100000000, 0.0002371800000000, 0.0002167800000000 ] - [ 0.0001150700000000, -0.0002950300000000, 0.0002231800000000 ] - [ -0.0000450400000000, 0.0004252700000000, 0.0005728300000000 ] - [ -0.0003566800000000, -0.0002239600000000, 0.0005538900000000 ] - [ 0.0003935000000000, -0.0001747600000000, 0.0005758300000000 ] - [ 0.0004493400000000, 0.0001010900000000, -0.0006824600000000 ] - [ -0.0003044400000000, 0.0003338100000000, -0.0006752100000000 ] - [ -0.0001390700000000, -0.0004548100000000, -0.0006826300000000 ] - [ 0.0001333900000000, -0.0004331700000000, -0.0006748500000000 ] - [ 0.0003160200000000, 0.0003449800000000, -0.0006821200000000 ] - [ -0.0004517600000000, 0.0000985000000000, -0.0006779700000000 ] - [ -0.0004163600000000, -0.0001543200000000, 0.0005856400000000 ] - [ 0.0003438000000000, -0.0002908900000000, 0.0005893600000000 ] - [ 0.0000805500000000, 0.0004520800000000, 0.0005908400000000 ] - [ 0.0002342800000000, -0.0003174200000000, -0.0003741800000000 ] - [ 0.0001553200000000, 0.0003632600000000, -0.0003615700000000 ] - [ -0.0003949800000000, -0.0000437900000000, -0.0003762500000000 ] - [ -0.0003321000000000, 0.0000121300000000, 0.0002267000000000 ] - [ -0.0002196600000000, -0.0002925900000000, -0.0003714400000000 ] - [ -0.0001416100000000, 0.0003379400000000, -0.0003709300000000 ] - [ 0.0003627300000000, -0.0000457700000000, -0.0003752500000000 ] - [ 0.0003115800000000, 0.0000575800000000, 0.0002332900000000 ] - [ -0.0001048700000000, -0.0002989900000000, 0.0002308400000000 ] - [ -0.0002064400000000, 0.0002379200000000, 0.0002295900000000 ] - [ 0.0002040800000000, 0.0002747400000000, 0.0002222500000000 ] - [ 0.0001505200000000, -0.0003060100000000, 0.0002468300000000 ] - [ 0.0339253500000000, -0.0764530000000000, -0.0088259500000000 ] - [ -0.0025670900000000, 0.0013141100000000, -0.0006146500000000 ] - [ 0.0001788600000000, -0.0005494400000000, -0.0003832900000000 ] - [ -0.0003413600000000, -0.0010202600000000, -0.0002183500000000 ] - [ 0.0012779300000000, 0.0001334800000000, 0.0002146500000000 ] - [ -0.0005007200000000, 0.0007603100000000, -0.0000994100000000 ] - [ 0.0004589500000000, 0.0008426900000000, 0.0001256900000000 ] - [ -0.0009623300000000, -0.0000241300000000, 0.0001584900000000 ] - [ 0.0005583000000000, -0.0007973600000000, 0.0001743500000000 ] - [ -0.0003564100000000, -0.0006528200000000, 0.0000087500000000 ] - [ 0.0004919900000000, -0.0000938700000000, -0.0003806400000000 ] - [ -0.0003420700000000, 0.0011705800000000, -0.0005784700000000 ] - [ 0.0003937000000000, 0.0007971200000000, 0.0001346000000000 ] - [ -0.0008868500000000, -0.0000734200000000, 0.0001067300000000 ] - [ 0.0004789300000000, -0.0007014400000000, 0.0001460800000000 ] - [ -0.0005678600000000, -0.0008006400000000, 0.0001298600000000 ] - [ 0.0009666300000000, -0.0000834800000000, 0.0001280500000000 ] - [ -0.0004245900000000, 0.0008805300000000, 0.0001231800000000 ] - [ -0.0000789800000000, -0.0003902900000000, -0.0012141300000000 ] - [ 0.0001189100000000, -0.0004281100000000, 0.0008103900000000 ] - [ -0.0009424700000000, 0.0014622400000000, 0.0015223100000000 ] - [ 0.0000403600000000, -0.0000047200000000, -0.0000079400000000 ] - [ 0.0001900900000000, 0.0024816800000000, 0.0002864300000000 ] - [ 0.0028957500000000, 0.0022250500000000, -0.0006105000000000 ] - [ -0.0006105800000000, -0.0023180500000000, -0.0001987800000000 ] - [ -0.0002071000000000, -0.0002282000000000, -0.0002796700000000 ] - [ 0.0005136800000000, -0.0000916700000000, -0.0002622800000000 ] - [ -0.0004050600000000, 0.0001397300000000, 0.0001926400000000 ] - [ -0.0001308700000000, 0.0000690600000000, -0.0002851500000000 ] - [ -0.0000047300000000, -0.0000056000000000, 0.0004409200000000 ] - [ 0.0000059600000000, 0.0005002100000000, 0.0005220100000000 ] - [ -0.0008278500000000, -0.0018738300000000, 0.0022641100000000 ] - [ 0.0003170900000000, 0.0005513400000000, -0.0000024100000000 ] - [ -0.0006192800000000, -0.0000417300000000, -0.0000126500000000 ] - [ 0.0003281400000000, -0.0005222100000000, 0.0000336300000000 ] - [ -0.0000708300000000, -0.0010698800000000, -0.0013829500000000 ] - [ 0.0011832700000000, -0.0004855900000000, -0.0001928700000000 ] - [ -0.0006068700000000, 0.0013593400000000, 0.0001175100000000 ] - [ -0.0000038600000000, -0.0000033200000000, -0.0001075700000000 ] - [ 0.0000233100000000, -0.0000737300000000, 0.0004225800000000 ] - [ -0.0000004200000000, 0.0000026500000000, 0.0004575200000000 ] - [ 0.0000035500000000, -0.0000011300000000, -0.0001011600000000 ] - [ 0.0003217800000000, 0.0006074200000000, -0.0000175600000000 ] - [ -0.0006810300000000, -0.0000034400000000, -0.0000223900000000 ] - [ 0.0003631900000000, -0.0005931400000000, 0.0000028500000000 ] - [ -0.0003467300000000, -0.0005835800000000, -0.0000132000000000 ] - [ 0.0006786200000000, -0.0000085800000000, -0.0000139700000000 ] - [ -0.0003317400000000, 0.0005902900000000, -0.0000125400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0067819100000000, -0.0045833900000000, -0.0114209600000000 ] - [ -0.0003410500000000, -0.0000974800000000, 0.0003517000000000 ] - [ 0.0004806600000000, -0.0002760800000000, 0.0003489900000000 ] - [ -0.0019110100000000, 0.0012870800000000, -0.0017026100000000 ] - [ -0.0004601500000000, 0.0005221400000000, -0.0007283400000000 ] - [ -0.0002264200000000, -0.0004174500000000, -0.0007590800000000 ] - [ 0.0000606500000000, -0.0004688800000000, -0.0005822900000000 ] - [ 0.0004179200000000, 0.0003066600000000, -0.0004940900000000 ] - [ -0.0002700300000000, 0.0001075000000000, -0.0004909500000000 ] - [ -0.0004939500000000, -0.0002003000000000, 0.0005802200000000 ] - [ 0.0003674500000000, -0.0002182000000000, 0.0006853100000000 ] - [ 0.0000307300000000, 0.0001695800000000, 0.0006353700000000 ] - [ -0.0002065500000000, 0.0050647200000000, 0.0017331600000000 ] - [ 0.0004144600000000, -0.0002746900000000, -0.0001546400000000 ] - [ -0.0004561300000000, -0.0000385600000000, -0.0004649900000000 ] - [ -0.0002490800000000, -0.0050346300000000, 0.0009256900000000 ] - [ -0.0001849600000000, -0.0001767800000000, 0.0001708900000000 ] - [ -0.0000800400000000, 0.0002860100000000, -0.0001645700000000 ] - [ 0.0003060300000000, -0.0000514400000000, -0.0002170200000000 ] - [ 0.0001738200000000, -0.0006466900000000, 0.0023633500000000 ] - [ -0.0000370100000000, -0.0002841500000000, 0.0003306200000000 ] - [ -0.0001846200000000, 0.0002474900000000, 0.0002397400000000 ] - [ 0.0000971800000000, 0.0001391600000000, -0.0000701500000000 ] - [ -0.0003726900000000, 0.0007771200000000, 0.0003152600000000 ] - [ -0.0001847400000000, 0.0004520700000000, 0.0007317800000000 ] - [ -0.0003022400000000, -0.0003879000000000, 0.0007361800000000 ] - [ 0.0005025300000000, -0.0000547600000000, 0.0007344400000000 ] - [ 0.0003650200000000, 0.0002007200000000, -0.0005362000000000 ] - [ -0.0003488200000000, 0.0002397200000000, -0.0005326200000000 ] - [ 0.0001611700000000, -0.0004404600000000, -0.0003524200000000 ] - [ 0.0003211700000000, -0.0002989300000000, -0.0008734800000000 ] - [ 0.0000816700000000, 0.0005311200000000, -0.0008171300000000 ] - [ -0.0003439300000000, -0.0001420500000000, -0.0008152700000000 ] - [ -0.0001707700000000, 0.0001252800000000, 0.0005822500000000 ] - [ 0.0003044400000000, -0.0003270700000000, 0.0006876300000000 ] - [ 0.0001333900000000, 0.0003324000000000, 0.0006365200000000 ] - [ 0.0001346500000000, -0.0001965900000000, -0.0001107800000000 ] - [ 0.0001038800000000, 0.0002628600000000, -0.0001251200000000 ] - [ -0.0002514400000000, 0.0000059200000000, -0.0001422800000000 ] - [ -0.0003924500000000, 0.0000532000000000, 0.0004513900000000 ] - [ -0.0002786100000000, -0.0004073100000000, -0.0005053700000000 ] - [ 0.0000560300000000, 0.0005190500000000, -0.0002419600000000 ] - [ 0.0004692400000000, -0.0001164500000000, -0.0006054700000000 ] - [ 0.0003128800000000, 0.0001556500000000, 0.0002723400000000 ] - [ -0.0001173500000000, -0.0003508800000000, 0.0003264800000000 ] - [ -0.0003522300000000, 0.0001066600000000, 0.0002540700000000 ] - [ 0.0002423700000000, 0.0003298400000000, 0.0004535700000000 ] - [ 0.0001513500000000, -0.0003744100000000, 0.0004528000000000 ] - [ -0.0001691300000000, 0.0004305700000000, 0.0007332100000000 ] - [ -0.0003013300000000, -0.0003665700000000, 0.0007396000000000 ] - [ 0.0004680100000000, -0.0000673100000000, 0.0007358600000000 ] - [ 0.0003675400000000, 0.0001941600000000, -0.0005298600000000 ] - [ -0.0003593900000000, 0.0002206000000000, -0.0005193400000000 ] - [ -0.0000184800000000, -0.0004261900000000, -0.0005372200000000 ] - [ 0.0000272900000000, -0.0004191000000000, -0.0005295900000000 ] - [ 0.0003541100000000, 0.0002361100000000, -0.0005328400000000 ] - [ -0.0003765600000000, 0.0001854900000000, -0.0005309800000000 ] - [ -0.0004813400000000, -0.0000581500000000, 0.0007421600000000 ] - [ 0.0002887400000000, -0.0003865600000000, 0.0007403100000000 ] - [ 0.0001918400000000, 0.0004547800000000, 0.0007422700000000 ] - [ 0.0001962900000000, -0.0002557300000000, -0.0001478200000000 ] - [ 0.0001243600000000, 0.0002981600000000, -0.0001489600000000 ] - [ -0.0003202000000000, -0.0000401100000000, -0.0001502400000000 ] - [ -0.0004187100000000, 0.0000556400000000, 0.0004527800000000 ] - [ -0.0001893600000000, -0.0002299200000000, -0.0001442800000000 ] - [ -0.0001044200000000, 0.0002782700000000, -0.0001450800000000 ] - [ 0.0002899400000000, -0.0000554400000000, -0.0001372100000000 ] - [ 0.0003782200000000, 0.0000717800000000, 0.0004449100000000 ] - [ -0.0001254000000000, -0.0003636700000000, 0.0004423300000000 ] - [ -0.0002511600000000, 0.0002892100000000, 0.0004472700000000 ] - [ 0.0002464300000000, 0.0003336000000000, 0.0004353900000000 ] - [ 0.0001482300000000, -0.0003813100000000, 0.0004300900000000 ] - [ -0.0020116500000000, 0.0053342100000000, 0.0056666300000000 ] - [ -0.0008006100000000, -0.0004190600000000, 0.0002628600000000 ] - [ 0.0006853600000000, -0.0007228400000000, 0.0005048100000000 ] - [ -0.0003625500000000, -0.0008222300000000, -0.0000154600000000 ] - [ 0.0007716400000000, -0.0000489600000000, -0.0002683900000000 ] - [ -0.0010399200000000, 0.0014863100000000, -0.0008007600000000 ] - [ 0.0006319700000000, 0.0007561200000000, -0.0002840900000000 ] - [ -0.0009581400000000, 0.0001775300000000, -0.0003014900000000 ] - [ 0.0003057900000000, -0.0010333600000000, -0.0002926700000000 ] - [ -0.0006265900000000, -0.0007280300000000, 0.0004291300000000 ] - [ 0.0008232400000000, -0.0001256900000000, -0.0000396200000000 ] - [ -0.0004458700000000, 0.0008691900000000, 0.0001552000000000 ] - [ 0.0005200400000000, 0.0007222800000000, -0.0002876500000000 ] - [ -0.0008332000000000, 0.0000824800000000, -0.0002791800000000 ] - [ 0.0003481800000000, -0.0007903800000000, -0.0002664400000000 ] - [ -0.0004487500000000, -0.0008525600000000, -0.0002968000000000 ] - [ 0.0009690600000000, 0.0000439900000000, -0.0002848500000000 ] - [ -0.0005380000000000, 0.0008153300000000, -0.0002895000000000 ] - [ 0.0001961600000000, -0.0000014900000000, -0.0001222500000000 ] - [ 0.0000300300000000, -0.0000858200000000, 0.0013430600000000 ] - [ 0.0005347500000000, -0.0002903200000000, 0.0000957500000000 ] - [ -0.0000435900000000, -0.0000018700000000, -0.0006560300000000 ] - [ 0.0000482800000000, 0.0002580100000000, 0.0003257600000000 ] - [ -0.0005951300000000, 0.0003451200000000, 0.0001994600000000 ] - [ 0.0005566100000000, -0.0001749700000000, 0.0000653900000000 ] - [ -0.0003859500000000, -0.0006800300000000, 0.0000282200000000 ] - [ 0.0006485000000000, 0.0001014800000000, 0.0001223000000000 ] - [ -0.0001250500000000, 0.0004815500000000, -0.0001584600000000 ] - [ 0.0000182300000000, -0.0000111900000000, -0.0004844500000000 ] - [ -0.0000005000000000, 0.0000007300000000, -0.0000842000000000 ] - [ 0.0002248900000000, -0.0003706100000000, -0.0004096200000000 ] - [ -0.0011423200000000, -0.0006818500000000, 0.0006088900000000 ] - [ 0.0003831100000000, 0.0006117100000000, 0.0000109700000000 ] - [ -0.0007456600000000, 0.0000670900000000, 0.0000129400000000 ] - [ 0.0003422200000000, -0.0006432400000000, 0.0000069200000000 ] - [ -0.0008048100000000, 0.0006237600000000, 0.0014423800000000 ] - [ 0.0002544700000000, 0.0000675300000000, 0.0000920600000000 ] - [ -0.0005286100000000, -0.0007207700000000, 0.0005038000000000 ] - [ 0.0000039300000000, 0.0000000200000000, -0.0006703900000000 ] - [ -0.0000745500000000, 0.0000073200000000, -0.0001250100000000 ] - [ 0.0000035700000000, 0.0000026700000000, -0.0001041200000000 ] - [ -0.0000037000000000, -0.0000004500000000, -0.0006679500000000 ] - [ 0.0003494700000000, 0.0005853000000000, 0.0000211900000000 ] - [ -0.0006818800000000, 0.0000189200000000, 0.0000486400000000 ] - [ 0.0003294600000000, -0.0006030700000000, 0.0000260700000000 ] - [ -0.0003261400000000, -0.0005951900000000, 0.0000286100000000 ] - [ 0.0006748800000000, 0.0000150600000000, 0.0000327900000000 ] - [ -0.0003505500000000, 0.0005755200000000, 0.0000308700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0068236100000000, 0.0052441800000000, 0.0125414100000000 ] - [ -0.0003024200000000, -0.0005515600000000, 0.0008949200000000 ] - [ 0.0003952200000000, 0.0000511000000000, 0.0008928700000000 ] - [ 0.0027233400000000, -0.0010383400000000, 0.0004796200000000 ] - [ -0.0001600400000000, 0.0001009900000000, -0.0005123200000000 ] - [ -0.0000023700000000, -0.0004421800000000, -0.0004852800000000 ] - [ 0.0001802500000000, -0.0003975600000000, -0.0006618500000000 ] - [ 0.0002261700000000, 0.0003461300000000, -0.0007556700000000 ] - [ -0.0006006500000000, 0.0001154900000000, -0.0007531300000000 ] - [ -0.0003514300000000, -0.0000284100000000, 0.0006597000000000 ] - [ 0.0002535800000000, -0.0004029800000000, 0.0005542900000000 ] - [ 0.0001960100000000, 0.0006904600000000, 0.0006084800000000 ] - [ 0.0006121400000000, -0.0055930600000000, -0.0023230100000000 ] - [ -0.0001735600000000, 0.0008894000000000, -0.0004373400000000 ] - [ -0.0001940500000000, -0.0000599300000000, -0.0001202400000000 ] - [ -0.0003743900000000, 0.0051537300000000, -0.0003596400000000 ] - [ -0.0002387600000000, -0.0003028300000000, -0.0007543700000000 ] - [ -0.0001260500000000, 0.0003218700000000, -0.0004193200000000 ] - [ 0.0003210400000000, -0.0000754600000000, -0.0003700900000000 ] - [ 0.0004870100000000, 0.0007564700000000, -0.0018347000000000 ] - [ -0.0002041600000000, -0.0003263300000000, 0.0002588200000000 ] - [ -0.0002240200000000, 0.0002633000000000, 0.0003508200000000 ] - [ 0.0003249100000000, 0.0003393100000000, 0.0006484900000000 ] - [ 0.0005698600000000, -0.0013678400000000, 0.0002744500000000 ] - [ -0.0000433000000000, 0.0003980700000000, 0.0005088800000000 ] - [ -0.0003289500000000, -0.0002406800000000, 0.0005086000000000 ] - [ 0.0003441400000000, -0.0001707800000000, 0.0005041300000000 ] - [ 0.0005112600000000, 0.0000262600000000, -0.0007099000000000 ] - [ -0.0002795100000000, 0.0004026000000000, -0.0007119400000000 ] - [ -0.0004009200000000, -0.0004394300000000, -0.0008929900000000 ] - [ -0.0001049200000000, -0.0005459800000000, -0.0003725600000000 ] - [ 0.0005492000000000, 0.0000837900000000, -0.0004320600000000 ] - [ -0.0004869800000000, 0.0003762500000000, -0.0004298800000000 ] - [ -0.0006662400000000, -0.0003603400000000, 0.0006613600000000 ] - [ 0.0003165300000000, -0.0002771400000000, 0.0005554900000000 ] - [ 0.0000797800000000, 0.0005217700000000, 0.0006087200000000 ] - [ 0.0002871800000000, -0.0002860600000000, -0.0004797800000000 ] - [ 0.0001016800000000, 0.0003432900000000, -0.0004578400000000 ] - [ -0.0003741700000000, -0.0001314600000000, -0.0004379900000000 ] - [ -0.0002578300000000, 0.0000426600000000, 0.0001456100000000 ] - [ -0.0001508400000000, -0.0001537600000000, -0.0000840700000000 ] - [ -0.0003265000000000, 0.0001348300000000, -0.0003463900000000 ] - [ 0.0002350100000000, 0.0000271800000000, 0.0000077200000000 ] - [ 0.0003878900000000, -0.0000648100000000, 0.0003140800000000 ] - [ -0.0001559300000000, -0.0003020600000000, 0.0002614700000000 ] - [ -0.0000770700000000, 0.0004555100000000, 0.0003392200000000 ] - [ 0.0001649700000000, 0.0001817800000000, 0.0001325300000000 ] - [ 0.0000888200000000, -0.0002379100000000, 0.0001342500000000 ] - [ -0.0000453600000000, 0.0004116700000000, 0.0005093900000000 ] - [ -0.0003287400000000, -0.0002441400000000, 0.0005065400000000 ] - [ 0.0003688400000000, -0.0001685800000000, 0.0005077200000000 ] - [ 0.0004684700000000, 0.0000435600000000, -0.0007121800000000 ] - [ -0.0002583400000000, 0.0003796200000000, -0.0007204500000000 ] - [ -0.0001963500000000, -0.0004319200000000, -0.0007094800000000 ] - [ 0.0001975500000000, -0.0004235000000000, -0.0007074800000000 ] - [ 0.0002778500000000, 0.0003921900000000, -0.0007106900000000 ] - [ -0.0004733600000000, 0.0000413100000000, -0.0007085100000000 ] - [ -0.0003877400000000, -0.0001664400000000, 0.0005033200000000 ] - [ 0.0003395900000000, -0.0002586400000000, 0.0005050600000000 ] - [ 0.0000538400000000, 0.0004293600000000, 0.0005085000000000 ] - [ 0.0002318000000000, -0.0003049400000000, -0.0004432700000000 ] - [ 0.0001458300000000, 0.0003530800000000, -0.0004337400000000 ] - [ -0.0003811100000000, -0.0000489200000000, -0.0004374400000000 ] - [ -0.0002826700000000, 0.0000346100000000, 0.0001408000000000 ] - [ -0.0002180700000000, -0.0002835800000000, -0.0004415300000000 ] - [ -0.0001353900000000, 0.0003315400000000, -0.0004409800000000 ] - [ 0.0003558100000000, -0.0000444600000000, -0.0004507100000000 ] - [ 0.0002513300000000, 0.0000526500000000, 0.0001410000000000 ] - [ -0.0000799800000000, -0.0002436800000000, 0.0001417400000000 ] - [ -0.0001726800000000, 0.0001886800000000, 0.0001396800000000 ] - [ 0.0001814900000000, 0.0002296200000000, 0.0001539800000000 ] - [ 0.0001222400000000, -0.0002702500000000, 0.0001555100000000 ] - [ 0.0027815800000000, -0.0033627000000000, -0.0055596900000000 ] - [ -0.0011400100000000, 0.0003402800000000, -0.0002637400000000 ] - [ 0.0003593000000000, -0.0009039000000000, -0.0005065600000000 ] - [ -0.0005134900000000, -0.0009105400000000, 0.0000252600000000 ] - [ 0.0011755200000000, 0.0001148100000000, 0.0002801000000000 ] - [ 0.0000009300000000, 0.0001371200000000, 0.0008056600000000 ] - [ 0.0004310400000000, 0.0008686800000000, 0.0002927300000000 ] - [ -0.0009733700000000, -0.0000860300000000, 0.0003047700000000 ] - [ 0.0006084600000000, -0.0006872200000000, 0.0003039500000000 ] - [ -0.0002503900000000, -0.0007857800000000, -0.0004251600000000 ] - [ 0.0008940700000000, 0.0001245900000000, 0.0000493800000000 ] - [ -0.0004116400000000, 0.0006128000000000, -0.0001555200000000 ] - [ 0.0003549900000000, 0.0007921600000000, 0.0002855700000000 ] - [ -0.0008810900000000, -0.0000814800000000, 0.0002714100000000 ] - [ 0.0005082600000000, -0.0006929200000000, 0.0002694300000000 ] - [ -0.0006116900000000, -0.0007714900000000, 0.0002842000000000 ] - [ 0.0009638200000000, -0.0001341900000000, 0.0002778100000000 ] - [ -0.0003783500000000, 0.0009031600000000, 0.0002740300000000 ] - [ -0.0001963700000000, 0.0000008400000000, -0.0004433700000000 ] - [ -0.0000301600000000, 0.0000854300000000, -0.0007681700000000 ] - [ -0.0005315700000000, 0.0002865200000000, 0.0004589600000000 ] - [ 0.0000443500000000, 0.0000017700000000, 0.0000877700000000 ] - [ 0.0006232000000000, 0.0009068100000000, -0.0003266600000000 ] - [ -0.0007758700000000, -0.0003671600000000, -0.0001927800000000 ] - [ 0.0001270000000000, -0.0009847100000000, -0.0000658800000000 ] - [ -0.0002899200000000, -0.0004953100000000, -0.0000273200000000 ] - [ 0.0007040600000000, -0.0001001000000000, -0.0001208400000000 ] - [ -0.0005556700000000, 0.0006893200000000, 0.0001588000000000 ] - [ -0.0000171300000000, 0.0000103600000000, -0.0000803800000000 ] - [ 0.0000011100000000, -0.0000010500000000, 0.0006450500000000 ] - [ -0.0002175000000000, 0.0003638200000000, 0.0009626800000000 ] - [ 0.0010781500000000, 0.0006694600000000, -0.0011387500000000 ] - [ 0.0002967200000000, 0.0005594100000000, -0.0000112300000000 ] - [ -0.0006068700000000, -0.0000618100000000, -0.0000138300000000 ] - [ 0.0003323900000000, -0.0005278000000000, -0.0000079800000000 ] - [ 0.0001187600000000, -0.0017802600000000, -0.0014216100000000 ] - [ 0.0010888700000000, -0.0000661100000000, -0.0000804200000000 ] - [ -0.0001502900000000, 0.0018714600000000, -0.0004999000000000 ] - [ -0.0000041900000000, -0.0000001300000000, 0.0001065300000000 ] - [ 0.0000751000000000, -0.0000073400000000, 0.0006835700000000 ] - [ -0.0000035000000000, -0.0000024200000000, 0.0006660200000000 ] - [ 0.0000032400000000, 0.0000009300000000, 0.0001019700000000 ] - [ 0.0003268600000000, 0.0005844400000000, -0.0000207600000000 ] - [ -0.0006669800000000, -0.0000174400000000, -0.0000493100000000 ] - [ 0.0003462200000000, -0.0005638300000000, -0.0000262400000000 ] - [ -0.0003532900000000, -0.0005759300000000, -0.0000283000000000 ] - [ 0.0006766200000000, -0.0000193000000000, -0.0000315600000000 ] - [ -0.0003234600000000, 0.0005943900000000, -0.0000300200000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009610300000000, -0.0006427600000000, 0.0001932100000000 ] - [ -0.0004308100000000, -0.0006262300000000, 0.0006747200000000 ] - [ 0.0027141400000000, -0.0002370600000000, -0.0000223200000000 ] - [ 0.0090262800000000, 0.0052515800000000, 0.0038631200000000 ] - [ 0.0008892200000000, -0.0015799900000000, 0.0000861800000000 ] - [ 0.0002851400000000, -0.0003867500000000, -0.0005012100000000 ] - [ 0.0001439400000000, -0.0003337900000000, -0.0005967700000000 ] - [ 0.0003136200000000, 0.0001830700000000, 0.0000626200000000 ] - [ -0.0003057800000000, -0.0000932000000000, -0.0006402500000000 ] - [ -0.0003960200000000, 0.0000522000000000, 0.0007356100000000 ] - [ 0.0001330600000000, -0.0002050100000000, 0.0008742900000000 ] - [ 0.0002326800000000, 0.0004696700000000, 0.0006805400000000 ] - [ -0.0238572500000000, -0.0169325600000000, -0.0296288200000000 ] - [ 0.0002563200000000, 0.0002422700000000, -0.0002753500000000 ] - [ 0.0000235300000000, -0.0001101900000000, -0.0001534500000000 ] - [ -0.0016613900000000, 0.0004339800000000, -0.0000939200000000 ] - [ -0.0002295600000000, -0.0002356600000000, -0.0002653500000000 ] - [ 0.0001904900000000, 0.0003111800000000, -0.0001282400000000 ] - [ 0.0002885700000000, -0.0000881800000000, -0.0002610300000000 ] - [ 0.0003234100000000, 0.0003134400000000, 0.0002044200000000 ] - [ 0.0008304500000000, -0.0000148100000000, 0.0010573400000000 ] - [ -0.0002562500000000, 0.0002913900000000, 0.0004495800000000 ] - [ 0.0007958400000000, 0.0000576900000000, 0.0002092600000000 ] - [ 0.0003302600000000, -0.0004266200000000, 0.0004430200000000 ] - [ -0.0000896000000000, 0.0004253600000000, 0.0005952700000000 ] - [ -0.0003282400000000, -0.0002919000000000, 0.0005970800000000 ] - [ 0.0004093500000000, -0.0001339600000000, 0.0005951500000000 ] - [ 0.0004524300000000, 0.0000995300000000, -0.0006555900000000 ] - [ -0.0003064300000000, 0.0003435100000000, -0.0006603400000000 ] - [ -0.0001423100000000, -0.0004441800000000, -0.0006583800000000 ] - [ 0.0002509500000000, -0.0004432600000000, -0.0007519700000000 ] - [ 0.0002842200000000, 0.0003898500000000, -0.0006927900000000 ] - [ -0.0004599500000000, 0.0000982500000000, -0.0006452200000000 ] - [ -0.0003795200000000, -0.0001448700000000, 0.0006004000000000 ] - [ 0.0003251600000000, -0.0002736300000000, 0.0006103800000000 ] - [ 0.0000707500000000, 0.0004404400000000, 0.0005874800000000 ] - [ 0.0002194400000000, -0.0002589700000000, -0.0003419900000000 ] - [ 0.0001116600000000, 0.0003210300000000, -0.0003372500000000 ] - [ -0.0003364900000000, -0.0000609600000000, -0.0003413400000000 ] - [ -0.0003176700000000, 0.0000448900000000, 0.0002587800000000 ] - [ -0.0002316400000000, -0.0002747300000000, -0.0002912700000000 ] - [ -0.0000702800000000, 0.0004648400000000, -0.0003334700000000 ] - [ 0.0003744100000000, -0.0000415000000000, -0.0003386400000000 ] - [ 0.0003436300000000, 0.0000399800000000, 0.0002694000000000 ] - [ -0.0001382000000000, -0.0003179200000000, 0.0002904400000000 ] - [ -0.0002043100000000, 0.0002660900000000, 0.0002504900000000 ] - [ 0.0001979800000000, 0.0002516800000000, 0.0002520300000000 ] - [ 0.0001181100000000, -0.0002983300000000, 0.0002534400000000 ] - [ -0.0000355800000000, 0.0004358000000000, 0.0005385500000000 ] - [ -0.0003686200000000, -0.0002311700000000, 0.0005264800000000 ] - [ 0.0003738200000000, -0.0001655600000000, 0.0005803500000000 ] - [ 0.0004647700000000, 0.0001136600000000, -0.0006588600000000 ] - [ -0.0003199700000000, 0.0003333100000000, -0.0006569900000000 ] - [ -0.0001293500000000, -0.0004378300000000, -0.0006511200000000 ] - [ 0.0001307500000000, -0.0004283200000000, -0.0006537900000000 ] - [ 0.0003111700000000, 0.0003346400000000, -0.0006576100000000 ] - [ -0.0004387100000000, 0.0000993400000000, -0.0006544400000000 ] - [ -0.0004277500000000, -0.0001295100000000, 0.0006049200000000 ] - [ 0.0003270000000000, -0.0003060100000000, 0.0006014500000000 ] - [ 0.0001021800000000, 0.0004454300000000, 0.0006041900000000 ] - [ 0.0002226500000000, -0.0003128200000000, -0.0003642800000000 ] - [ 0.0001627900000000, 0.0003512000000000, -0.0003541800000000 ] - [ -0.0003767500000000, -0.0000419800000000, -0.0003366500000000 ] - [ -0.0002815700000000, -0.0000400600000000, 0.0001585800000000 ] - [ -0.0002138000000000, -0.0002745900000000, -0.0003405200000000 ] - [ -0.0001319000000000, 0.0003228000000000, -0.0003401900000000 ] - [ 0.0003431800000000, -0.0000498600000000, -0.0003411800000000 ] - [ 0.0003088300000000, 0.0000632700000000, 0.0002526000000000 ] - [ -0.0001039200000000, -0.0003009300000000, 0.0002582200000000 ] - [ -0.0002119500000000, 0.0002342500000000, 0.0002531900000000 ] - [ 0.0001879000000000, 0.0002801900000000, 0.0002744900000000 ] - [ 0.0001605900000000, -0.0002802800000000, 0.0002115500000000 ] - [ 0.0140659100000000, 0.0156267200000000, 0.0247696100000000 ] - [ -0.0014534400000000, 0.0005544700000000, 0.0000062500000000 ] - [ -0.0011808800000000, -0.0004162200000000, -0.0005112900000000 ] - [ -0.0004371300000000, -0.0009491700000000, -0.0001526600000000 ] - [ 0.0007630400000000, -0.0000987400000000, -0.0006200000000000 ] - [ -0.0006445800000000, 0.0008595200000000, -0.0000763300000000 ] - [ 0.0005092400000000, 0.0008295600000000, 0.0000845000000000 ] - [ -0.0009669400000000, 0.0000172900000000, 0.0000832500000000 ] - [ 0.0004855000000000, -0.0008535100000000, 0.0000898300000000 ] - [ -0.0005119700000000, -0.0006782000000000, 0.0000818000000000 ] - [ 0.0007755900000000, -0.0000729400000000, 0.0000161300000000 ] - [ -0.0003712900000000, 0.0007193700000000, 0.0000313700000000 ] - [ 0.0003526300000000, 0.0007761300000000, 0.0001574500000000 ] - [ -0.0008657000000000, -0.0000762800000000, 0.0001144900000000 ] - [ 0.0004935800000000, -0.0007360500000000, 0.0000567200000000 ] - [ -0.0005476500000000, -0.0007988800000000, 0.0000749300000000 ] - [ 0.0009686700000000, -0.0000671100000000, 0.0000748100000000 ] - [ -0.0004393200000000, 0.0008685100000000, 0.0000751000000000 ] - [ -0.0001294200000000, -0.0002706900000000, -0.0008026600000000 ] - [ 0.0003762300000000, 0.0006043400000000, 0.0002980800000000 ] - [ -0.0006878400000000, 0.0006617700000000, 0.0014205900000000 ] - [ 0.0005272000000000, 0.0004317300000000, 0.0003210900000000 ] - [ -0.0001334400000000, -0.0009319100000000, 0.0012691900000000 ] - [ -0.0009800500000000, 0.0003699100000000, -0.0003325600000000 ] - [ 0.0003953600000000, -0.0020391700000000, -0.0003724900000000 ] - [ 0.0003585500000000, 0.0000654900000000, 0.0000802600000000 ] - [ 0.0002512100000000, -0.0004078700000000, -0.0012294500000000 ] - [ 0.0002370000000000, -0.0001525900000000, -0.0007107400000000 ] - [ 0.0000011900000000, 0.0000039600000000, -0.0001839300000000 ] - [ 0.0000008300000000, -0.0000003900000000, 0.0003885900000000 ] - [ 0.0000133000000000, 0.0000020200000000, 0.0003835400000000 ] - [ -0.0000417500000000, 0.0001859300000000, 0.0000519400000000 ] - [ 0.0003323300000000, 0.0005869200000000, -0.0000082000000000 ] - [ -0.0006727700000000, -0.0000043100000000, -0.0000081800000000 ] - [ 0.0003380700000000, -0.0005810100000000, -0.0000069000000000 ] - [ -0.0003411200000000, -0.0005662800000000, -0.0000054000000000 ] - [ 0.0006860700000000, -0.0000547300000000, -0.0000086600000000 ] - [ -0.0003530400000000, 0.0005992200000000, -0.0000539300000000 ] - [ 0.0000041200000000, 0.0000056000000000, -0.0001967100000000 ] - [ -0.0000705500000000, 0.0000928100000000, 0.0001635700000000 ] - [ -0.0000060500000000, -0.0000010100000000, 0.0003947100000000 ] - [ 0.0000010400000000, -0.0000002200000000, -0.0001727900000000 ] - [ 0.0003851400000000, 0.0006507000000000, 0.0000239800000000 ] - [ -0.0007404400000000, -0.0000492100000000, 0.0000365600000000 ] - [ 0.0003696700000000, -0.0006113000000000, -0.0000041900000000 ] - [ -0.0003421000000000, -0.0005830700000000, -0.0000078500000000 ] - [ 0.0006727700000000, -0.0000064800000000, -0.0000097000000000 ] - [ -0.0003348100000000, 0.0005855000000000, -0.0000077800000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006991800000000, 0.0014989600000000, 0.0010145800000000 ] - [ -0.0002232100000000, -0.0000596700000000, 0.0005651700000000 ] - [ -0.0018570500000000, 0.0000252700000000, 0.0012820900000000 ] - [ -0.0080503000000000, -0.0049605600000000, -0.0050251100000000 ] - [ -0.0015158400000000, 0.0022172100000000, -0.0013024500000000 ] - [ -0.0005347100000000, -0.0005016500000000, -0.0007313000000000 ] - [ 0.0001191800000000, -0.0005608000000000, -0.0006366100000000 ] - [ 0.0003410600000000, 0.0005085100000000, -0.0013096200000000 ] - [ -0.0005973300000000, 0.0003092300000000, -0.0005934600000000 ] - [ -0.0004868800000000, -0.0002742100000000, 0.0004940400000000 ] - [ 0.0004958400000000, -0.0004562600000000, 0.0003515500000000 ] - [ 0.0000158300000000, 0.0004160800000000, 0.0005538600000000 ] - [ 0.0243839300000000, 0.0163117300000000, 0.0288072100000000 ] - [ -0.0000005000000000, 0.0003447300000000, -0.0003466600000000 ] - [ -0.0006607600000000, 0.0000331000000000, -0.0004634100000000 ] - [ 0.0010479900000000, -0.0003308400000000, 0.0006702400000000 ] - [ -0.0001685700000000, -0.0002460800000000, -0.0003499000000000 ] - [ -0.0004134500000000, 0.0002757200000000, -0.0004946100000000 ] - [ 0.0003281900000000, -0.0000147800000000, -0.0003633900000000 ] - [ 0.0003143000000000, -0.0002387500000000, 0.0004201500000000 ] - [ -0.0011160100000000, -0.0005814400000000, -0.0004425800000000 ] - [ -0.0001272500000000, 0.0002230000000000, 0.0001786400000000 ] - [ -0.0004009000000000, 0.0004266200000000, 0.0004095600000000 ] - [ -0.0001077100000000, -0.0001626100000000, 0.0001771100000000 ] - [ -0.0001601700000000, 0.0004523400000000, 0.0006320900000000 ] - [ -0.0003148500000000, -0.0003673000000000, 0.0006353600000000 ] - [ 0.0004711000000000, -0.0000877100000000, 0.0006321500000000 ] - [ 0.0004583400000000, 0.0001210400000000, -0.0005799300000000 ] - [ -0.0003334500000000, 0.0003314100000000, -0.0005743700000000 ] - [ -0.0001240700000000, -0.0004651600000000, -0.0005812400000000 ] - [ -0.0000161200000000, -0.0004300900000000, -0.0004779400000000 ] - [ 0.0003612200000000, 0.0002542500000000, -0.0005421700000000 ] - [ -0.0004038700000000, 0.0001330700000000, -0.0005848500000000 ] - [ -0.0004956600000000, -0.0000881600000000, 0.0006312800000000 ] - [ 0.0003068300000000, -0.0003608700000000, 0.0006200300000000 ] - [ 0.0001638500000000, 0.0004404100000000, 0.0006442900000000 ] - [ 0.0001769700000000, -0.0002257000000000, -0.0002861300000000 ] - [ 0.0001070400000000, 0.0002647600000000, -0.0002807400000000 ] - [ -0.0002816600000000, -0.0000433300000000, -0.0002761600000000 ] - [ -0.0003202800000000, 0.0000274200000000, 0.0003712100000000 ] - [ -0.0001718900000000, -0.0002854300000000, -0.0003273200000000 ] - [ -0.0002174600000000, 0.0001656000000000, -0.0002863100000000 ] - [ 0.0003153700000000, -0.0000231200000000, -0.0002915500000000 ] - [ 0.0003449000000000, 0.0000291900000000, 0.0003483200000000 ] - [ -0.0001486100000000, -0.0003125500000000, 0.0003303000000000 ] - [ -0.0001974900000000, 0.0002994700000000, 0.0003789300000000 ] - [ 0.0001846700000000, 0.0002628200000000, 0.0003672400000000 ] - [ 0.0001345500000000, -0.0002921100000000, 0.0003643800000000 ] - [ -0.0001992900000000, 0.0004335500000000, 0.0006914900000000 ] - [ -0.0002772800000000, -0.0004117900000000, 0.0007082800000000 ] - [ 0.0004966700000000, -0.0000660300000000, 0.0006510100000000 ] - [ 0.0004054200000000, 0.0001186700000000, -0.0005734800000000 ] - [ -0.0003123500000000, 0.0003020700000000, -0.0005738100000000 ] - [ -0.0001080300000000, -0.0004479000000000, -0.0005855100000000 ] - [ 0.0001172900000000, -0.0004456100000000, -0.0005752500000000 ] - [ 0.0003346500000000, 0.0003289400000000, -0.0005773000000000 ] - [ -0.0004466000000000, 0.0001213900000000, -0.0005747800000000 ] - [ -0.0004777200000000, -0.0000915900000000, 0.0006291800000000 ] - [ 0.0003171300000000, -0.0003738000000000, 0.0006329700000000 ] - [ 0.0001634700000000, 0.0004665900000000, 0.0006345500000000 ] - [ 0.0001810000000000, -0.0002496600000000, -0.0002627100000000 ] - [ 0.0001236400000000, 0.0002805800000000, -0.0002672400000000 ] - [ -0.0003142500000000, -0.0000231500000000, -0.0002895900000000 ] - [ -0.0004067200000000, 0.0001065500000000, 0.0004671700000000 ] - [ -0.0001686500000000, -0.0002428900000000, -0.0002841300000000 ] - [ -0.0001252800000000, 0.0002680700000000, -0.0002847500000000 ] - [ 0.0002937400000000, -0.0000254900000000, -0.0002863500000000 ] - [ 0.0003096600000000, 0.0000377400000000, 0.0003677000000000 ] - [ -0.0001186700000000, -0.0002854300000000, 0.0003623100000000 ] - [ -0.0001866400000000, 0.0002478200000000, 0.0003689800000000 ] - [ 0.0002137600000000, 0.0002847100000000, 0.0003493200000000 ] - [ 0.0001255000000000, -0.0003514400000000, 0.0004082800000000 ] - [ -0.0133973900000000, -0.0137695400000000, -0.0245777400000000 ] - [ -0.0004966000000000, -0.0006260500000000, -0.0000225800000000 ] - [ 0.0022324500000000, -0.0012135400000000, 0.0005098500000000 ] - [ -0.0004394300000000, -0.0007852600000000, 0.0001622200000000 ] - [ 0.0011980400000000, 0.0001645400000000, 0.0006361000000000 ] - [ -0.0004051500000000, 0.0007726000000000, 0.0000754600000000 ] - [ 0.0005529100000000, 0.0007967300000000, -0.0000721600000000 ] - [ -0.0009675600000000, 0.0000723500000000, -0.0000760000000000 ] - [ 0.0004318800000000, -0.0008664400000000, -0.0000745900000000 ] - [ -0.0003619500000000, -0.0008373200000000, -0.0000822300000000 ] - [ 0.0009399300000000, 0.0000729900000000, -0.0000097000000000 ] - [ -0.0004876000000000, 0.0007621700000000, -0.0000336200000000 ] - [ 0.0005215700000000, 0.0007401700000000, -0.0001554600000000 ] - [ -0.0008499300000000, 0.0000758000000000, -0.0001190500000000 ] - [ 0.0003639100000000, -0.0007472000000000, -0.0000497100000000 ] - [ -0.0005159300000000, -0.0008273400000000, -0.0000833900000000 ] - [ 0.0009647400000000, -0.0000239400000000, -0.0000787400000000 ] - [ -0.0004772500000000, 0.0008518800000000, -0.0000866700000000 ] - [ 0.0001325300000000, 0.0002747900000000, 0.0002388300000000 ] - [ -0.0003787700000000, -0.0006101200000000, 0.0002631900000000 ] - [ 0.0007330800000000, -0.0006730100000000, -0.0008608600000000 ] - [ -0.0005184500000000, -0.0004246800000000, -0.0008767900000000 ] - [ 0.0008031400000000, 0.0021087500000000, -0.0012851100000000 ] - [ -0.0003617600000000, -0.0003639700000000, 0.0003336400000000 ] - [ 0.0002802300000000, 0.0008620300000000, 0.0003769900000000 ] - [ -0.0010325600000000, -0.0012342700000000, -0.0000758700000000 ] - [ 0.0011006900000000, 0.0004031800000000, 0.0012120600000000 ] - [ -0.0009158300000000, 0.0013156300000000, 0.0006927400000000 ] - [ -0.0000004500000000, -0.0000043300000000, -0.0003752300000000 ] - [ -0.0000004300000000, -0.0000000100000000, 0.0001742700000000 ] - [ -0.0000131000000000, -0.0000024300000000, 0.0001776500000000 ] - [ 0.0000310800000000, -0.0001855300000000, -0.0006064200000000 ] - [ 0.0003462600000000, 0.0005831900000000, 0.0000077300000000 ] - [ -0.0006782000000000, 0.0000085700000000, 0.0000071400000000 ] - [ 0.0003356200000000, -0.0005885200000000, 0.0000058900000000 ] - [ -0.0003358300000000, -0.0006049100000000, 0.0000042200000000 ] - [ 0.0006630500000000, 0.0000560000000000, 0.0000110000000000 ] - [ -0.0003217700000000, 0.0005677500000000, 0.0000529700000000 ] - [ -0.0000046500000000, -0.0000059300000000, -0.0003589100000000 ] - [ 0.0000716800000000, -0.0000949000000000, 0.0003977200000000 ] - [ 0.0000057100000000, 0.0000011800000000, 0.0001693500000000 ] - [ -0.0000019400000000, 0.0000007900000000, -0.0003852000000000 ] - [ 0.0002898600000000, 0.0005186000000000, -0.0000241200000000 ] - [ -0.0006076100000000, 0.0000508300000000, -0.0000380000000000 ] - [ 0.0003054400000000, -0.0005546400000000, 0.0000039100000000 ] - [ -0.0003371700000000, -0.0005871200000000, 0.0000079800000000 ] - [ 0.0006777700000000, 0.0000019600000000, 0.0000105700000000 ] - [ -0.0003390100000000, 0.0005838400000000, 0.0000083800000000 ]- atom: 13 displacement: [ -0.0049999999951867, 0.0086602540406234, 0.0000000000000000 ] forces: - [ 0.0000074500000000, 0.0073551000000000, 0.0054776200000000 ] - [ -0.0003596400000000, 0.0002532700000000, 0.0005075600000000 ] - [ -0.0009664400000000, -0.0001335200000000, 0.0009970500000000 ] - [ 0.0012433800000000, -0.0014397600000000, -0.0007048100000000 ] - [ -0.0026526500000000, 0.0036901300000000, -0.0017770200000000 ] - [ -0.0003504200000000, -0.0006444700000000, -0.0007774400000000 ] - [ 0.0001468800000000, -0.0005365900000000, -0.0006517600000000 ] - [ 0.0004213900000000, 0.0002486900000000, -0.0007943700000000 ] - [ -0.0006823200000000, 0.0003319600000000, -0.0006961900000000 ] - [ -0.0004049500000000, -0.0002544400000000, 0.0005173500000000 ] - [ 0.0004602400000000, -0.0002003100000000, 0.0005616700000000 ] - [ 0.0000862400000000, 0.0007898700000000, 0.0004943700000000 ] - [ -0.0022018400000000, -0.0219513900000000, -0.0200446100000000 ] - [ -0.0001463300000000, 0.0005499300000000, -0.0002742500000000 ] - [ -0.0004039600000000, 0.0000143100000000, -0.0005131200000000 ] - [ 0.0004729800000000, -0.0010430400000000, 0.0007564600000000 ] - [ -0.0002056600000000, -0.0003337200000000, -0.0004919300000000 ] - [ -0.0002707100000000, 0.0002994500000000, -0.0002948700000000 ] - [ 0.0003235500000000, -0.0000297000000000, -0.0003179700000000 ] - [ 0.0003185900000000, 0.0009132000000000, -0.0006817600000000 ] - [ -0.0001105200000000, -0.0002994700000000, 0.0001018600000000 ] - [ -0.0001486200000000, 0.0002804500000000, 0.0002257500000000 ] - [ 0.0000750600000000, 0.0004066100000000, 0.0003521100000000 ] - [ -0.0005528300000000, 0.0003280600000000, -0.0000536600000000 ] - [ -0.0001583600000000, 0.0004370600000000, 0.0006633300000000 ] - [ -0.0003047600000000, -0.0003604400000000, 0.0006664200000000 ] - [ 0.0004584700000000, -0.0000785400000000, 0.0006639200000000 ] - [ 0.0004182900000000, 0.0001455900000000, -0.0005692000000000 ] - [ -0.0003349400000000, 0.0002875000000000, -0.0005629000000000 ] - [ -0.0000690700000000, -0.0004411900000000, -0.0005546900000000 ] - [ 0.0002386900000000, -0.0004086300000000, -0.0007172000000000 ] - [ 0.0002510000000000, 0.0004065800000000, -0.0006747700000000 ] - [ -0.0004140300000000, 0.0000396500000000, -0.0006235100000000 ] - [ -0.0003916600000000, -0.0000680900000000, 0.0006424800000000 ] - [ 0.0002937900000000, -0.0003251300000000, 0.0006616100000000 ] - [ 0.0001567100000000, 0.0003768000000000, 0.0007042100000000 ] - [ 0.0001790900000000, -0.0002254000000000, -0.0002335400000000 ] - [ 0.0001031600000000, 0.0002742300000000, -0.0002296800000000 ] - [ -0.0002867000000000, -0.0000386100000000, -0.0002364200000000 ] - [ -0.0003467800000000, 0.0000429800000000, 0.0003737000000000 ] - [ -0.0002090900000000, -0.0003740500000000, -0.0003391300000000 ] - [ -0.0000755000000000, 0.0004551600000000, -0.0002990000000000 ] - [ 0.0003604400000000, -0.0000686100000000, -0.0003240000000000 ] - [ 0.0003499300000000, 0.0000516500000000, 0.0003239200000000 ] - [ -0.0001294700000000, -0.0003281400000000, 0.0003527000000000 ] - [ -0.0002319700000000, 0.0002597700000000, 0.0003312700000000 ] - [ 0.0002105300000000, 0.0002803500000000, 0.0003699600000000 ] - [ 0.0001364200000000, -0.0003228100000000, 0.0003716400000000 ] - [ -0.0001748700000000, 0.0004355900000000, 0.0007102700000000 ] - [ -0.0002899700000000, -0.0003841700000000, 0.0006970100000000 ] - [ 0.0004516800000000, -0.0000715000000000, 0.0006693000000000 ] - [ 0.0003906100000000, 0.0001439000000000, -0.0005677100000000 ] - [ -0.0003218600000000, 0.0002745900000000, -0.0005814600000000 ] - [ -0.0000777800000000, -0.0004221100000000, -0.0005764400000000 ] - [ 0.0000844900000000, -0.0004260900000000, -0.0005695600000000 ] - [ 0.0003321900000000, 0.0002919900000000, -0.0005722200000000 ] - [ -0.0004118100000000, 0.0001388500000000, -0.0005699100000000 ] - [ -0.0004670500000000, -0.0000796600000000, 0.0006686000000000 ] - [ 0.0003026000000000, -0.0003635000000000, 0.0006659900000000 ] - [ 0.0001638900000000, 0.0004510500000000, 0.0006685200000000 ] - [ 0.0001943200000000, -0.0002573700000000, -0.0002270600000000 ] - [ 0.0001298000000000, 0.0002968000000000, -0.0002322600000000 ] - [ -0.0003257300000000, -0.0000361600000000, -0.0002329500000000 ] - [ -0.0003904200000000, 0.0001017200000000, 0.0004157600000000 ] - [ -0.0001838800000000, -0.0002418000000000, -0.0002328700000000 ] - [ -0.0001175000000000, 0.0002815200000000, -0.0002339400000000 ] - [ 0.0003018800000000, -0.0000393700000000, -0.0002353900000000 ] - [ 0.0003350400000000, 0.0000540800000000, 0.0003721900000000 ] - [ -0.0001181000000000, -0.0003179600000000, 0.0003696900000000 ] - [ -0.0002165300000000, 0.0002623300000000, 0.0003732400000000 ] - [ 0.0002278900000000, 0.0003144900000000, 0.0003745300000000 ] - [ 0.0001421800000000, -0.0003613100000000, 0.0003789600000000 ] - [ 0.0040554000000000, 0.0145527100000000, 0.0167222000000000 ] - [ 0.0003608900000000, -0.0016232600000000, 0.0000544300000000 ] - [ 0.0012838500000000, -0.0008491000000000, 0.0004335500000000 ] - [ -0.0005219400000000, -0.0008408100000000, 0.0000950600000000 ] - [ 0.0007151700000000, -0.0001972200000000, -0.0001339700000000 ] - [ -0.0000946400000000, 0.0004650400000000, 0.0008188000000000 ] - [ 0.0005771000000000, 0.0007907700000000, -0.0001227200000000 ] - [ -0.0009698800000000, 0.0001009700000000, -0.0001287200000000 ] - [ 0.0004140400000000, -0.0009017800000000, -0.0001187400000000 ] - [ -0.0004718800000000, -0.0007076900000000, -0.0000068400000000 ] - [ 0.0008020300000000, -0.0000571900000000, -0.0001086000000000 ] - [ -0.0004433000000000, 0.0008892600000000, -0.0000371000000000 ] - [ 0.0004997400000000, 0.0007081400000000, -0.0001637200000000 ] - [ -0.0008573900000000, 0.0000726900000000, -0.0001219500000000 ] - [ 0.0003845100000000, -0.0007793500000000, -0.0001306400000000 ] - [ -0.0004952700000000, -0.0008345800000000, -0.0001357400000000 ] - [ 0.0009673000000000, -0.0000050600000000, -0.0001321300000000 ] - [ -0.0004952400000000, 0.0008428400000000, -0.0001389000000000 ] - [ -0.0001623100000000, -0.0002579400000000, -0.0001036200000000 ] - [ 0.0003099000000000, 0.0004670200000000, 0.0003490700000000 ] - [ 0.0014605400000000, 0.0002675600000000, 0.0000396700000000 ] - [ -0.0005534600000000, -0.0002514600000000, -0.0008340600000000 ] - [ -0.0001192300000000, 0.0008743900000000, 0.0006147200000000 ] - [ -0.0016354600000000, -0.0007866100000000, -0.0001268400000000 ] - [ 0.0004806200000000, -0.0008489400000000, -0.0002525600000000 ] - [ -0.0005702300000000, -0.0013343600000000, -0.0002460100000000 ] - [ 0.0007061700000000, 0.0001072000000000, 0.0010647000000000 ] - [ -0.0005259600000000, 0.0015159500000000, 0.0004174100000000 ] - [ -0.0000130200000000, 0.0000067300000000, -0.0004407900000000 ] - [ -0.0000008600000000, -0.0000005700000000, 0.0001096600000000 ] - [ 0.0000119600000000, -0.0000466600000000, 0.0000533800000000 ] - [ 0.0006899700000000, -0.0000476000000000, -0.0012260900000000 ] - [ 0.0003557600000000, 0.0005855200000000, 0.0000115900000000 ] - [ -0.0006882200000000, 0.0000167600000000, 0.0000097200000000 ] - [ 0.0003334600000000, -0.0005958300000000, 0.0000153600000000 ] - [ -0.0003346500000000, -0.0003956200000000, 0.0001668200000000 ] - [ 0.0005536600000000, -0.0000186200000000, -0.0000229300000000 ] - [ -0.0002827600000000, 0.0003909700000000, 0.0001076600000000 ] - [ 0.0000000600000000, 0.0000049700000000, -0.0004479500000000 ] - [ -0.0000024700000000, 0.0000711800000000, 0.0001681700000000 ] - [ 0.0000022900000000, -0.0000034600000000, 0.0001104200000000 ] - [ -0.0000011700000000, 0.0000010200000000, -0.0004579900000000 ] - [ 0.0003498200000000, 0.0005502900000000, 0.0000146000000000 ] - [ -0.0006618700000000, 0.0000159100000000, 0.0000112500000000 ] - [ 0.0003230900000000, -0.0005694700000000, -0.0000022200000000 ] - [ -0.0003353600000000, -0.0005912700000000, 0.0000140100000000 ] - [ 0.0006791600000000, 0.0000059000000000, 0.0000140900000000 ] - [ -0.0003440300000000, 0.0005824500000000, 0.0000130100000000 ]- atom: 13 displacement: [ 0.0049999999951867, -0.0086602540406234, 0.0000000000000000 ] forces: - [ -0.0002479800000000, -0.0064146700000000, -0.0041834100000000 ] - [ -0.0002938300000000, -0.0009199500000000, 0.0007496800000000 ] - [ 0.0018357000000000, -0.0000951500000000, 0.0002603900000000 ] - [ -0.0004388000000000, 0.0016486100000000, -0.0005580500000000 ] - [ 0.0020828300000000, -0.0031427500000000, 0.0005731400000000 ] - [ 0.0001234900000000, -0.0002224300000000, -0.0004705000000000 ] - [ 0.0000952600000000, -0.0003403300000000, -0.0005985900000000 ] - [ 0.0002284200000000, 0.0004123600000000, -0.0004614700000000 ] - [ -0.0001951700000000, -0.0001075100000000, -0.0005534900000000 ] - [ -0.0004494200000000, 0.0000234200000000, 0.0007292300000000 ] - [ 0.0001644400000000, -0.0004314500000000, 0.0006809300000000 ] - [ 0.0001434500000000, 0.0000807400000000, 0.0007551900000000 ] - [ 0.0024594300000000, 0.0216009700000000, 0.0193474500000000 ] - [ 0.0004007100000000, 0.0000632500000000, -0.0003253200000000 ] - [ -0.0002543300000000, -0.0001063000000000, -0.0000787200000000 ] - [ -0.0011041100000000, 0.0011601700000000, -0.0002027100000000 ] - [ -0.0002158000000000, -0.0001572800000000, -0.0001002600000000 ] - [ 0.0000553100000000, 0.0003129600000000, -0.0003013000000000 ] - [ 0.0003132100000000, -0.0000906300000000, -0.0002811800000000 ] - [ 0.0003433000000000, -0.0008072700000000, 0.0012696300000000 ] - [ -0.0001420800000000, -0.0003136800000000, 0.0005007800000000 ] - [ -0.0002596000000000, 0.0002435600000000, 0.0003777900000000 ] - [ 0.0003445000000000, 0.0000850800000000, 0.0002393100000000 ] - [ 0.0007758500000000, -0.0009448400000000, 0.0006545100000000 ] - [ -0.0000692100000000, 0.0004217700000000, 0.0005812100000000 ] - [ -0.0003352900000000, -0.0002730300000000, 0.0005832500000000 ] - [ 0.0003961100000000, -0.0001517900000000, 0.0005797700000000 ] - [ 0.0004648200000000, 0.0000848200000000, -0.0006826400000000 ] - [ -0.0003020600000000, 0.0003627900000000, -0.0006885000000000 ] - [ -0.0001750000000000, -0.0004498100000000, -0.0007012100000000 ] - [ -0.0000255800000000, -0.0004430500000000, -0.0005309100000000 ] - [ 0.0003908700000000, 0.0002111500000000, -0.0005774900000000 ] - [ -0.0004258700000000, 0.0002018200000000, -0.0006240200000000 ] - [ -0.0004522900000000, -0.0001738100000000, 0.0006060000000000 ] - [ 0.0003347200000000, -0.0002833000000000, 0.0005856600000000 ] - [ 0.0000566900000000, 0.0004887200000000, 0.0005458900000000 ] - [ 0.0002428100000000, -0.0002679600000000, -0.0003681400000000 ] - [ 0.0001126200000000, 0.0003374400000000, -0.0003650100000000 ] - [ -0.0003510300000000, -0.0000815800000000, -0.0003561500000000 ] - [ -0.0003114200000000, 0.0000477300000000, 0.0002298500000000 ] - [ -0.0002188100000000, -0.0001976000000000, -0.0002577100000000 ] - [ -0.0002077800000000, 0.0002020600000000, -0.0002992300000000 ] - [ 0.0003498900000000, -0.0000155600000000, -0.0002770500000000 ] - [ 0.0003596400000000, 0.0000324900000000, 0.0002724800000000 ] - [ -0.0001525300000000, -0.0003285400000000, 0.0002432800000000 ] - [ -0.0001966300000000, 0.0003137500000000, 0.0002697000000000 ] - [ 0.0001960700000000, 0.0002444500000000, 0.0002252100000000 ] - [ 0.0001132800000000, -0.0002932500000000, 0.0002236500000000 ] - [ -0.0000383200000000, 0.0004165500000000, 0.0005362400000000 ] - [ -0.0003512000000000, -0.0002322500000000, 0.0005550600000000 ] - [ 0.0003906300000000, -0.0001690800000000, 0.0005780100000000 ] - [ 0.0004540700000000, 0.0000980700000000, -0.0006807900000000 ] - [ -0.0003057100000000, 0.0003335700000000, -0.0006661800000000 ] - [ -0.0001378300000000, -0.0004446400000000, -0.0006768600000000 ] - [ 0.0001420500000000, -0.0004292800000000, -0.0006759500000000 ] - [ 0.0003080800000000, 0.0003437600000000, -0.0006787700000000 ] - [ -0.0004451500000000, 0.0000915900000000, -0.0006758200000000 ] - [ -0.0004121100000000, -0.0001504400000000, 0.0005821700000000 ] - [ 0.0003352200000000, -0.0002865000000000, 0.0005847300000000 ] - [ 0.0000808000000000, 0.0004434100000000, 0.0005868400000000 ] - [ 0.0002329300000000, -0.0003150800000000, -0.0003761500000000 ] - [ 0.0001522600000000, 0.0003606000000000, -0.0003646300000000 ] - [ -0.0003852300000000, -0.0000466800000000, -0.0003658400000000 ] - [ -0.0003189900000000, -0.0000180900000000, 0.0001856900000000 ] - [ -0.0002229200000000, -0.0002833500000000, -0.0003651900000000 ] - [ -0.0001336900000000, 0.0003346500000000, -0.0003649300000000 ] - [ 0.0003560800000000, -0.0000529600000000, -0.0003667200000000 ] - [ 0.0003026100000000, 0.0000646500000000, 0.0002221900000000 ] - [ -0.0000985700000000, -0.0002937100000000, 0.0002252200000000 ] - [ -0.0002062700000000, 0.0002296000000000, 0.0002245500000000 ] - [ 0.0001980900000000, 0.0002594700000000, 0.0002228200000000 ] - [ 0.0001394600000000, -0.0002953700000000, 0.0002166200000000 ] - [ -0.0030350300000000, -0.0129655200000000, -0.0166655600000000 ] - [ -0.0023182400000000, 0.0015693200000000, -0.0000622600000000 ] - [ -0.0002373800000000, -0.0007850800000000, -0.0004412400000000 ] - [ -0.0003563600000000, -0.0008944600000000, -0.0000855300000000 ] - [ 0.0012448500000000, 0.0002593300000000, 0.0001523800000000 ] - [ -0.0009525300000000, 0.0011674300000000, -0.0008143400000000 ] - [ 0.0004863800000000, 0.0008380100000000, 0.0001345300000000 ] - [ -0.0009665900000000, -0.0000106700000000, 0.0001355400000000 ] - [ 0.0005042600000000, -0.0008196200000000, 0.0001335700000000 ] - [ -0.0004043600000000, -0.0008096200000000, 0.0000065000000000 ] - [ 0.0009170800000000, 0.0000572700000000, 0.0001167000000000 ] - [ -0.0004157700000000, 0.0005934100000000, 0.0000338200000000 ] - [ 0.0003756000000000, 0.0008102900000000, 0.0001653800000000 ] - [ -0.0008598000000000, -0.0000725400000000, 0.0001175300000000 ] - [ 0.0004747400000000, -0.0007057600000000, 0.0001371100000000 ] - [ -0.0005691800000000, -0.0007934900000000, 0.0001267400000000 ] - [ 0.0009691900000000, -0.0000857100000000, 0.0001279400000000 ] - [ -0.0004226200000000, 0.0008796900000000, 0.0001267600000000 ] - [ 0.0001622300000000, 0.0002609700000000, -0.0004669500000000 ] - [ -0.0003136200000000, -0.0004692300000000, 0.0002176700000000 ] - [ -0.0014579400000000, -0.0002778400000000, 0.0005234800000000 ] - [ 0.0005623400000000, 0.0002532400000000, 0.0002726700000000 ] - [ 0.0007893400000000, 0.0002885100000000, -0.0006182900000000 ] - [ 0.0002758400000000, 0.0007817300000000, 0.0001309700000000 ] - [ 0.0002052000000000, -0.0003102600000000, 0.0002546300000000 ] - [ -0.0001062900000000, 0.0001648900000000, 0.0002472600000000 ] - [ 0.0006488700000000, -0.0001056800000000, -0.0010802900000000 ] - [ -0.0001569100000000, -0.0003521600000000, -0.0004191600000000 ] - [ 0.0000136800000000, -0.0000071500000000, -0.0001234200000000 ] - [ 0.0000014300000000, 0.0000003100000000, 0.0004572300000000 ] - [ -0.0000116700000000, 0.0000462600000000, 0.0005114400000000 ] - [ -0.0006924400000000, 0.0000547500000000, 0.0006616100000000 ] - [ 0.0003250000000000, 0.0005881600000000, -0.0000119800000000 ] - [ -0.0006663800000000, -0.0000123300000000, -0.0000108300000000 ] - [ 0.0003420400000000, -0.0005766700000000, -0.0000163300000000 ] - [ -0.0003436900000000, -0.0007777700000000, -0.0001656600000000 ] - [ 0.0007978100000000, 0.0000195600000000, 0.0000248600000000 ] - [ -0.0003936500000000, 0.0007787700000000, -0.0001088900000000 ] - [ -0.0000005700000000, -0.0000048600000000, -0.0001132700000000 ] - [ 0.0000025400000000, -0.0000714100000000, 0.0003959700000000 ] - [ -0.0000024000000000, 0.0000040600000000, 0.0004578400000000 ] - [ 0.0000006000000000, -0.0000002500000000, -0.0001052600000000 ] - [ 0.0003275500000000, 0.0006230200000000, -0.0000145200000000 ] - [ -0.0006902800000000, -0.0000144600000000, -0.0000121400000000 ] - [ 0.0003541300000000, -0.0006000700000000, 0.0000019800000000 ] - [ -0.0003457000000000, -0.0005819100000000, -0.0000138600000000 ] - [ 0.0006753200000000, -0.0000101100000000, -0.0000132300000000 ] - [ -0.0003317000000000, 0.0005905300000000, -0.0000123000000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000358800000000, 0.0048177100000000, 0.0026509100000000 ] - [ -0.0004331400000000, -0.0002792400000000, 0.0004508200000000 ] - [ -0.0008198800000000, -0.0000843500000000, 0.0007651500000000 ] - [ 0.0058973600000000, 0.0027056200000000, 0.0000187100000000 ] - [ 0.0005662700000000, -0.0004952200000000, -0.0005975500000000 ] - [ -0.0004142700000000, -0.0005797200000000, -0.0009780600000000 ] - [ 0.0001908900000000, -0.0006503100000000, -0.0006774200000000 ] - [ 0.0009809900000000, -0.0000787400000000, 0.0014422900000000 ] - [ -0.0005684300000000, 0.0003037300000000, -0.0005880400000000 ] - [ -0.0004052200000000, -0.0004196900000000, 0.0003153300000000 ] - [ 0.0006249900000000, 0.0002257600000000, 0.0006696800000000 ] - [ -0.0001235000000000, 0.0003608700000000, 0.0004129700000000 ] - [ -0.0296147400000000, -0.0408543000000000, -0.0893227900000000 ] - [ 0.0002032700000000, 0.0005025700000000, -0.0009072000000000 ] - [ -0.0002950300000000, -0.0000796900000000, -0.0009010800000000 ] - [ -0.0007933200000000, 0.0001967800000000, 0.0112544300000000 ] - [ -0.0002069800000000, -0.0002848900000000, -0.0002802200000000 ] - [ -0.0001502600000000, 0.0002750700000000, -0.0000993800000000 ] - [ 0.0003330800000000, 0.0000034100000000, -0.0003554800000000 ] - [ 0.0001254000000000, -0.0007228100000000, 0.0005489100000000 ] - [ 0.0009338900000000, 0.0002092600000000, 0.0005527100000000 ] - [ -0.0000469900000000, 0.0002569300000000, 0.0000002200000000 ] - [ 0.0002876100000000, 0.0002540100000000, 0.0001593000000000 ] - [ -0.0000960900000000, -0.0000067000000000, 0.0000677500000000 ] - [ -0.0002367500000000, 0.0004538600000000, 0.0007668100000000 ] - [ -0.0002829100000000, -0.0004374800000000, 0.0007659600000000 ] - [ 0.0005060000000000, -0.0000157600000000, 0.0007638100000000 ] - [ 0.0003848600000000, 0.0002058900000000, -0.0004717000000000 ] - [ -0.0003723300000000, 0.0002204700000000, -0.0004653100000000 ] - [ -0.0000051300000000, -0.0004351200000000, -0.0004652600000000 ] - [ 0.0001739600000000, -0.0003626300000000, -0.0006656400000000 ] - [ 0.0003245900000000, 0.0004217800000000, -0.0006454100000000 ] - [ -0.0005289200000000, -0.0000628300000000, -0.0005899600000000 ] - [ -0.0003899200000000, -0.0000227300000000, 0.0006960300000000 ] - [ 0.0002845600000000, -0.0003957100000000, 0.0007485800000000 ] - [ 0.0002977400000000, 0.0003121900000000, 0.0010859300000000 ] - [ 0.0001377200000000, -0.0001939700000000, -0.0000984600000000 ] - [ 0.0000793100000000, 0.0002361900000000, -0.0000981400000000 ] - [ -0.0002455900000000, -0.0000271700000000, -0.0001135900000000 ] - [ -0.0003928800000000, 0.0000460500000000, 0.0005283300000000 ] - [ -0.0002329900000000, -0.0004931600000000, -0.0002859800000000 ] - [ 0.0000277000000000, 0.0004172900000000, -0.0001008600000000 ] - [ 0.0003662000000000, -0.0000682800000000, -0.0003587500000000 ] - [ 0.0004025000000000, 0.0000086000000000, 0.0005102500000000 ] - [ -0.0001430800000000, -0.0003478900000000, 0.0005096200000000 ] - [ -0.0002534500000000, 0.0002885500000000, 0.0004235300000000 ] - [ 0.0002377800000000, 0.0003155300000000, 0.0005195600000000 ] - [ 0.0001569000000000, -0.0003648200000000, 0.0005246800000000 ] - [ -0.0002449200000000, 0.0004462400000000, 0.0008049100000000 ] - [ -0.0003059600000000, -0.0004342300000000, 0.0007699600000000 ] - [ 0.0005341400000000, -0.0000021000000000, 0.0007890400000000 ] - [ 0.0003593900000000, 0.0002134400000000, -0.0004671100000000 ] - [ -0.0003845600000000, 0.0002223000000000, -0.0004867400000000 ] - [ 0.0000012300000000, -0.0004214300000000, -0.0004853300000000 ] - [ 0.0000024800000000, -0.0004252400000000, -0.0004663500000000 ] - [ 0.0003730300000000, 0.0002264500000000, -0.0004721600000000 ] - [ -0.0003746900000000, 0.0002064200000000, -0.0004703000000000 ] - [ -0.0005260000000000, -0.0000140900000000, 0.0007787600000000 ] - [ 0.0002809800000000, -0.0004444800000000, 0.0007698300000000 ] - [ 0.0002436900000000, 0.0004723600000000, 0.0007729600000000 ] - [ 0.0001624900000000, -0.0002298700000000, -0.0000995600000000 ] - [ 0.0001282500000000, 0.0002569300000000, -0.0001156000000000 ] - [ -0.0002810600000000, -0.0000260000000000, -0.0001031400000000 ] - [ -0.0004636000000000, 0.0001306800000000, 0.0005769900000000 ] - [ -0.0001520800000000, -0.0002076900000000, -0.0000968200000000 ] - [ -0.0001040900000000, 0.0002374300000000, -0.0000988100000000 ] - [ 0.0002541700000000, -0.0000305200000000, -0.0000983600000000 ] - [ 0.0003841800000000, 0.0000556700000000, 0.0005312400000000 ] - [ -0.0001423400000000, -0.0003646400000000, 0.0005320400000000 ] - [ -0.0002461400000000, 0.0003012500000000, 0.0005266300000000 ] - [ 0.0002277000000000, 0.0003586700000000, 0.0005161800000000 ] - [ 0.0001393600000000, -0.0004153000000000, 0.0005025500000000 ] - [ 0.0232311000000000, 0.0384653700000000, 0.0694253900000000 ] - [ -0.0008899500000000, -0.0002980100000000, 0.0008102400000000 ] - [ 0.0007760900000000, -0.0006214200000000, 0.0008523300000000 ] - [ -0.0005884500000000, -0.0007205600000000, 0.0003702300000000 ] - [ 0.0003022800000000, -0.0004790100000000, -0.0007504300000000 ] - [ -0.0005159500000000, 0.0010166700000000, -0.0001149100000000 ] - [ 0.0006537700000000, 0.0007512800000000, -0.0003977500000000 ] - [ -0.0009652000000000, 0.0001901900000000, -0.0003995000000000 ] - [ 0.0003474500000000, -0.0009522700000000, -0.0003736200000000 ] - [ -0.0004743500000000, -0.0008106100000000, -0.0000645900000000 ] - [ 0.0006324500000000, -0.0000221300000000, -0.0004347500000000 ] - [ -0.0004269900000000, 0.0012734100000000, -0.0005149000000000 ] - [ 0.0005699600000000, 0.0006729300000000, -0.0004400400000000 ] - [ -0.0008289800000000, 0.0001402700000000, -0.0003453300000000 ] - [ 0.0002916600000000, -0.0008296700000000, -0.0003868700000000 ] - [ -0.0004093900000000, -0.0008830600000000, -0.0004115900000000 ] - [ 0.0009693400000000, 0.0000882000000000, -0.0004108000000000 ] - [ -0.0005781400000000, 0.0007970700000000, -0.0004159700000000 ] - [ -0.0000695300000000, -0.0004495900000000, 0.0014337000000000 ] - [ 0.0000195600000000, -0.0001028500000000, 0.0006101300000000 ] - [ 0.0025786500000000, -0.0000327700000000, 0.0024478500000000 ] - [ -0.0005395500000000, -0.0003769600000000, -0.0011480500000000 ] - [ 0.0000447700000000, 0.0002672000000000, 0.0022525100000000 ] - [ -0.0012144300000000, -0.0008146900000000, 0.0000416700000000 ] - [ -0.0000603900000000, -0.0015499000000000, -0.0001415800000000 ] - [ -0.0004177900000000, -0.0016325700000000, -0.0005742400000000 ] - [ 0.0002099400000000, 0.0002496700000000, 0.0008142200000000 ] - [ 0.0001926800000000, 0.0017141700000000, -0.0002357800000000 ] - [ -0.0001100800000000, 0.0000306800000000, -0.0008797000000000 ] - [ -0.0000037200000000, -0.0000070400000000, -0.0002724400000000 ] - [ 0.0000197800000000, 0.0000676100000000, -0.0003362700000000 ] - [ 0.0009860100000000, -0.0005262100000000, -0.0007332800000000 ] - [ 0.0003723800000000, 0.0005544400000000, 0.0000479100000000 ] - [ -0.0006731400000000, 0.0000291400000000, 0.0000326200000000 ] - [ 0.0003187100000000, -0.0005791900000000, 0.0000723700000000 ] - [ -0.0001609800000000, -0.0003594700000000, 0.0000372200000000 ] - [ 0.0006087600000000, -0.0003567300000000, -0.0002036700000000 ] - [ -0.0004197500000000, 0.0004952600000000, 0.0002148600000000 ] - [ 0.0000074800000000, 0.0000212600000000, -0.0008365200000000 ] - [ -0.0002004700000000, 0.0002399500000000, -0.0003602100000000 ] - [ 0.0000047200000000, -0.0000049600000000, -0.0002593500000000 ] - [ 0.0000011700000000, -0.0000000600000000, -0.0008271500000000 ] - [ 0.0004108000000000, 0.0005527200000000, 0.0000550700000000 ] - [ -0.0007038900000000, 0.0000031000000000, 0.0001130600000000 ] - [ 0.0003306000000000, -0.0005951700000000, 0.0000158100000000 ] - [ -0.0003184600000000, -0.0005976500000000, 0.0000428200000000 ] - [ 0.0006754200000000, 0.0000250100000000, 0.0000420900000000 ] - [ -0.0003592400000000, 0.0005697700000000, 0.0000404100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002803100000000, -0.0038932000000000, -0.0013998100000000 ] - [ -0.0002238100000000, -0.0003887400000000, 0.0008016000000000 ] - [ 0.0017005000000000, -0.0001414000000000, 0.0004862900000000 ] - [ -0.0050068300000000, -0.0024561600000000, -0.0012701100000000 ] - [ -0.0012016400000000, 0.0011329000000000, -0.0006408700000000 ] - [ 0.0001813400000000, -0.0002978700000000, -0.0002662200000000 ] - [ 0.0000567700000000, -0.0002371700000000, -0.0005701500000000 ] - [ -0.0003423300000000, 0.0007671800000000, -0.0027599100000000 ] - [ -0.0003215500000000, -0.0000784200000000, -0.0006591500000000 ] - [ -0.0004644400000000, 0.0001890400000000, 0.0009304100000000 ] - [ 0.0000062600000000, -0.0008759600000000, 0.0005666600000000 ] - [ 0.0003603100000000, 0.0005191200000000, 0.0008367500000000 ] - [ 0.0288722600000000, 0.0383953100000000, 0.0860677500000000 ] - [ 0.0000515800000000, 0.0001049300000000, 0.0003010600000000 ] - [ -0.0003574200000000, -0.0000068700000000, 0.0003014800000000 ] - [ 0.0001518100000000, -0.0000955600000000, -0.0104206000000000 ] - [ -0.0002079800000000, -0.0002050500000000, -0.0003208100000000 ] - [ -0.0000724400000000, 0.0003315700000000, -0.0005087600000000 ] - [ 0.0003001700000000, -0.0001170700000000, -0.0002540600000000 ] - [ 0.0005316100000000, 0.0008167400000000, 0.0000586300000000 ] - [ -0.0012069500000000, -0.0008229300000000, 0.0000600900000000 ] - [ -0.0003542000000000, 0.0002681200000000, 0.0006176200000000 ] - [ 0.0001267700000000, 0.0002357400000000, 0.0004409200000000 ] - [ 0.0003157700000000, -0.0005987700000000, 0.0005373900000000 ] - [ 0.0000029000000000, 0.0004141400000000, 0.0004742900000000 ] - [ -0.0003617900000000, -0.0002055700000000, 0.0004795000000000 ] - [ 0.0003613400000000, -0.0002145600000000, 0.0004766100000000 ] - [ 0.0005100400000000, 0.0000231900000000, -0.0007773300000000 ] - [ -0.0002691500000000, 0.0004395000000000, -0.0007828300000000 ] - [ -0.0002462900000000, -0.0004667900000000, -0.0007883900000000 ] - [ 0.0000483600000000, -0.0005008600000000, -0.0005821900000000 ] - [ 0.0003221700000000, 0.0002091300000000, -0.0006054900000000 ] - [ -0.0003249400000000, 0.0003017800000000, -0.0006549000000000 ] - [ -0.0004667000000000, -0.0002194700000000, 0.0005481900000000 ] - [ 0.0003498800000000, -0.0002233800000000, 0.0004949800000000 ] - [ -0.0000764700000000, 0.0005629300000000, 0.0001644600000000 ] - [ 0.0002766500000000, -0.0002987100000000, -0.0005145700000000 ] - [ 0.0001382900000000, 0.0003689900000000, -0.0005056100000000 ] - [ -0.0003878600000000, -0.0000870300000000, -0.0004908000000000 ] - [ -0.0002606200000000, 0.0000383000000000, 0.0000857900000000 ] - [ -0.0001872000000000, -0.0000809600000000, -0.0003229600000000 ] - [ -0.0003149300000000, 0.0002353800000000, -0.0005103200000000 ] - [ 0.0003401500000000, -0.0000088100000000, -0.0002566000000000 ] - [ 0.0003029200000000, 0.0000685600000000, 0.0000964500000000 ] - [ -0.0001431600000000, -0.0003019500000000, 0.0000966800000000 ] - [ -0.0001661200000000, 0.0002843700000000, 0.0001886400000000 ] - [ 0.0001614000000000, 0.0002077900000000, 0.0000860700000000 ] - [ 0.0000949000000000, -0.0002441800000000, 0.0000786900000000 ] - [ 0.0000252000000000, 0.0004172600000000, 0.0004392300000000 ] - [ -0.0003407700000000, -0.0001938400000000, 0.0004795800000000 ] - [ 0.0003198300000000, -0.0002386900000000, 0.0004549700000000 ] - [ 0.0004985500000000, 0.0000278400000000, -0.0007792100000000 ] - [ -0.0002486900000000, 0.0003967900000000, -0.0007585400000000 ] - [ -0.0002237200000000, -0.0004556300000000, -0.0007656300000000 ] - [ 0.0002305300000000, -0.0004393600000000, -0.0007768800000000 ] - [ 0.0002734500000000, 0.0004213000000000, -0.0007763300000000 ] - [ -0.0004961300000000, 0.0000228000000000, -0.0007731600000000 ] - [ -0.0003647900000000, -0.0002154700000000, 0.0004686200000000 ] - [ 0.0003634000000000, -0.0002175200000000, 0.0004778600000000 ] - [ 0.0000077300000000, 0.0004323500000000, 0.0004795300000000 ] - [ 0.0002579000000000, -0.0003434700000000, -0.0005151500000000 ] - [ 0.0001574500000000, 0.0003946500000000, -0.0004921300000000 ] - [ -0.0004265300000000, -0.0000508400000000, -0.0005073400000000 ] - [ -0.0002423600000000, -0.0000542700000000, 0.0000357100000000 ] - [ -0.0002477500000000, -0.0003184900000000, -0.0005139100000000 ] - [ -0.0001515100000000, 0.0003728300000000, -0.0005121300000000 ] - [ 0.0003994000000000, -0.0000563800000000, -0.0005135500000000 ] - [ 0.0002500800000000, 0.0000560400000000, 0.0000747100000000 ] - [ -0.0000783400000000, -0.0002409200000000, 0.0000736700000000 ] - [ -0.0001698600000000, 0.0001894200000000, 0.0000800500000000 ] - [ 0.0001920600000000, 0.0002152000000000, 0.0000921400000000 ] - [ 0.0001467600000000, -0.0002355900000000, 0.0001039100000000 ] - [ -0.0211642300000000, -0.0347965100000000, -0.0669464200000000 ] - [ -0.0010538200000000, 0.0002232500000000, -0.0008299100000000 ] - [ 0.0002652300000000, -0.0010095200000000, -0.0008638300000000 ] - [ -0.0002880100000000, -0.0010160200000000, -0.0003649100000000 ] - [ 0.0016625000000000, 0.0005487500000000, 0.0007732000000000 ] - [ -0.0005334200000000, 0.0006145200000000, 0.0001164700000000 ] - [ 0.0004093200000000, 0.0008775000000000, 0.0004105400000000 ] - [ -0.0009711200000000, -0.0001002800000000, 0.0004072600000000 ] - [ 0.0005713400000000, -0.0007696200000000, 0.0003896200000000 ] - [ -0.0004027900000000, -0.0007054000000000, 0.0000674200000000 ] - [ 0.0010848300000000, 0.0000204700000000, 0.0004441600000000 ] - [ -0.0004319700000000, 0.0002167200000000, 0.0005098000000000 ] - [ 0.0003050700000000, 0.0008451800000000, 0.0004418500000000 ] - [ -0.0008891200000000, -0.0001400300000000, 0.0003408400000000 ] - [ 0.0005682400000000, -0.0006554300000000, 0.0003937600000000 ] - [ -0.0006556600000000, -0.0007456100000000, 0.0004034000000000 ] - [ 0.0009667700000000, -0.0001795500000000, 0.0004076700000000 ] - [ -0.0003391900000000, 0.0009249800000000, 0.0004048100000000 ] - [ 0.0000690500000000, 0.0004514400000000, -0.0020186300000000 ] - [ -0.0000163300000000, 0.0001083600000000, -0.0000391300000000 ] - [ -0.0025832600000000, 0.0000292300000000, -0.0019190200000000 ] - [ 0.0005420800000000, 0.0003795100000000, 0.0005829900000000 ] - [ 0.0005990300000000, 0.0008521200000000, -0.0022179100000000 ] - [ -0.0001396500000000, 0.0008162100000000, -0.0000449000000000 ] - [ 0.0007445700000000, 0.0003833400000000, 0.0001388200000000 ] - [ -0.0002595500000000, 0.0004639200000000, 0.0005775900000000 ] - [ 0.0011506700000000, -0.0002489100000000, -0.0008144200000000 ] - [ -0.0008786300000000, -0.0005529200000000, 0.0002386300000000 ] - [ 0.0001092700000000, -0.0000308200000000, 0.0003162400000000 ] - [ 0.0000041700000000, 0.0000066100000000, 0.0008401700000000 ] - [ -0.0000195400000000, -0.0000666800000000, 0.0009019200000000 ] - [ -0.0009843500000000, 0.0005233800000000, 0.0001780900000000 ] - [ 0.0003081400000000, 0.0006182700000000, -0.0000483300000000 ] - [ -0.0006808100000000, -0.0000248600000000, -0.0000339700000000 ] - [ 0.0003565800000000, -0.0005923700000000, -0.0000730900000000 ] - [ -0.0005148100000000, -0.0008127500000000, -0.0000386100000000 ] - [ 0.0007423100000000, 0.0003520400000000, 0.0002025600000000 ] - [ -0.0002574700000000, 0.0006747400000000, -0.0002142400000000 ] - [ -0.0000081100000000, -0.0000218200000000, 0.0002773600000000 ] - [ 0.0002042600000000, -0.0002443400000000, 0.0009294500000000 ] - [ -0.0000048600000000, 0.0000054400000000, 0.0008281200000000 ] - [ -0.0000016900000000, 0.0000006700000000, 0.0002656300000000 ] - [ 0.0002645500000000, 0.0006193100000000, -0.0000556700000000 ] - [ -0.0006463000000000, -0.0000006700000000, -0.0001157200000000 ] - [ 0.0003459200000000, -0.0005732500000000, -0.0000162500000000 ] - [ -0.0003623700000000, -0.0005749900000000, -0.0000428100000000 ] - [ 0.0006783000000000, -0.0000293700000000, -0.0000413500000000 ] - [ -0.0003160600000000, 0.0006025000000000, -0.0000398100000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0183723900000000, -0.0263842800000000, -0.0017565500000000 ] - [ -0.0007287400000000, -0.0001703700000000, 0.0004589800000000 ] - [ -0.0015046500000000, -0.0001411400000000, 0.0002033500000000 ] - [ 0.0841474700000000, 0.0074888300000000, -0.0058674900000000 ] - [ -0.0002702900000000, 0.0007707000000000, -0.0008569200000000 ] - [ -0.0013289700000000, -0.0001237000000000, -0.0007766200000000 ] - [ -0.0000513600000000, -0.0006540400000000, -0.0005410900000000 ] - [ 0.0003330400000000, 0.0003696400000000, -0.0009443500000000 ] - [ -0.0003790700000000, 0.0001401000000000, -0.0005864100000000 ] - [ -0.0004799200000000, -0.0003930900000000, 0.0004949200000000 ] - [ 0.0004019800000000, -0.0005715900000000, 0.0004869700000000 ] - [ 0.0000302300000000, 0.0005885700000000, 0.0006330100000000 ] - [ 0.0140453700000000, 0.0117521000000000, 0.0218706300000000 ] - [ -0.0000335800000000, 0.0007956600000000, -0.0005959200000000 ] - [ -0.0023626800000000, 0.0002751000000000, -0.0005673900000000 ] - [ 0.0099484400000000, 0.0126988200000000, -0.0203452100000000 ] - [ -0.0001454100000000, -0.0002567900000000, -0.0003004200000000 ] - [ -0.0002887100000000, 0.0002810000000000, -0.0004287200000000 ] - [ 0.0003701500000000, 0.0001013400000000, -0.0002726000000000 ] - [ 0.0002526200000000, 0.0000857000000000, 0.0001945400000000 ] - [ -0.0002361700000000, -0.0003365800000000, 0.0001209100000000 ] - [ -0.0001957600000000, 0.0001596100000000, 0.0001517200000000 ] - [ -0.0015010900000000, 0.0003437700000000, 0.0000430300000000 ] - [ -0.0003376100000000, 0.0002757100000000, 0.0001140400000000 ] - [ -0.0001870300000000, 0.0004382700000000, 0.0006965500000000 ] - [ -0.0003066900000000, -0.0003966500000000, 0.0006984100000000 ] - [ 0.0004794400000000, -0.0000586300000000, 0.0006725900000000 ] - [ 0.0003807400000000, 0.0001772900000000, -0.0005177400000000 ] - [ -0.0003691400000000, 0.0002325200000000, -0.0004982300000000 ] - [ 0.0000336000000000, -0.0004246400000000, -0.0004672000000000 ] - [ 0.0003850500000000, -0.0003610500000000, -0.0008033000000000 ] - [ -0.0001020300000000, 0.0000770400000000, -0.0007201400000000 ] - [ -0.0005257400000000, -0.0001724100000000, -0.0007046600000000 ] - [ -0.0002431200000000, 0.0000135500000000, 0.0006147900000000 ] - [ 0.0000364800000000, -0.0001915200000000, 0.0004423400000000 ] - [ 0.0003631500000000, 0.0003166700000000, 0.0011379600000000 ] - [ 0.0001193000000000, -0.0002160400000000, -0.0001676700000000 ] - [ 0.0000876300000000, 0.0002426600000000, -0.0001526500000000 ] - [ -0.0002466700000000, -0.0000210200000000, -0.0001915500000000 ] - [ -0.0003620900000000, 0.0000467100000000, 0.0004174500000000 ] - [ -0.0003255800000000, -0.0007062000000000, -0.0003073800000000 ] - [ -0.0006941500000000, 0.0003787000000000, -0.0010893100000000 ] - [ 0.0004092700000000, -0.0000844200000000, -0.0005054400000000 ] - [ 0.0003246100000000, 0.0000762100000000, 0.0003944400000000 ] - [ -0.0000075400000000, -0.0002544500000000, -0.0001605900000000 ] - [ -0.0002817000000000, 0.0001965700000000, 0.0002657800000000 ] - [ 0.0002227800000000, 0.0002918700000000, 0.0004113300000000 ] - [ 0.0001463800000000, -0.0003391300000000, 0.0004260600000000 ] - [ -0.0002376100000000, 0.0004369200000000, 0.0007159700000000 ] - [ -0.0001932400000000, -0.0005053000000000, 0.0008428600000000 ] - [ 0.0004844700000000, -0.0000352700000000, 0.0007248200000000 ] - [ 0.0003692800000000, 0.0001589500000000, -0.0005438500000000 ] - [ -0.0003104900000000, 0.0002190400000000, -0.0005322200000000 ] - [ -0.0000463400000000, -0.0004119600000000, -0.0005374100000000 ] - [ 0.0000586400000000, -0.0004218000000000, -0.0005318500000000 ] - [ 0.0003391300000000, 0.0002680800000000, -0.0005384200000000 ] - [ -0.0003967200000000, 0.0001557000000000, -0.0005375700000000 ] - [ -0.0004727700000000, -0.0000657500000000, 0.0006922800000000 ] - [ 0.0002906300000000, -0.0003812300000000, 0.0006951500000000 ] - [ 0.0001847300000000, 0.0004496900000000, 0.0006987200000000 ] - [ 0.0001845100000000, -0.0002398100000000, -0.0001796700000000 ] - [ 0.0000989400000000, 0.0002737800000000, -0.0001632500000000 ] - [ -0.0002959300000000, -0.0000402500000000, -0.0001743500000000 ] - [ -0.0004204300000000, 0.0000622200000000, 0.0004428800000000 ] - [ -0.0001772900000000, -0.0002237200000000, -0.0001789300000000 ] - [ -0.0001059500000000, 0.0002678600000000, -0.0001820800000000 ] - [ 0.0002825100000000, -0.0000403600000000, -0.0001813200000000 ] - [ 0.0003438700000000, 0.0000595100000000, 0.0004120500000000 ] - [ -0.0001228700000000, -0.0003254200000000, 0.0004124400000000 ] - [ -0.0002197100000000, 0.0002728400000000, 0.0004239900000000 ] - [ 0.0002714100000000, 0.0002934600000000, 0.0004363500000000 ] - [ 0.0001322500000000, -0.0003957100000000, 0.0004349900000000 ] - [ -0.1296786800000000, -0.0062866100000000, 0.0125231400000000 ] - [ 0.0003418600000000, -0.0010577800000000, 0.0006901400000000 ] - [ 0.0065752600000000, -0.0025356200000000, 0.0012139100000000 ] - [ -0.0003550200000000, -0.0006690100000000, 0.0001065600000000 ] - [ 0.0014009700000000, 0.0003491200000000, 0.0006268700000000 ] - [ -0.0004465400000000, 0.0006986700000000, 0.0000265500000000 ] - [ 0.0006354300000000, 0.0007863600000000, -0.0002154000000000 ] - [ -0.0009540300000000, 0.0001664700000000, -0.0002525500000000 ] - [ 0.0003396400000000, -0.0009545500000000, -0.0001782400000000 ] - [ -0.0006627200000000, -0.0007386100000000, 0.0002162200000000 ] - [ 0.0018594100000000, -0.0000170700000000, 0.0012572300000000 ] - [ -0.0003550500000000, 0.0012934400000000, -0.0005347500000000 ] - [ 0.0005414000000000, 0.0007017500000000, -0.0002233100000000 ] - [ -0.0008224400000000, 0.0001833500000000, -0.0002697500000000 ] - [ 0.0003099100000000, -0.0007872900000000, -0.0002348400000000 ] - [ -0.0004797100000000, -0.0008532500000000, -0.0002330200000000 ] - [ 0.0009684100000000, 0.0000214300000000, -0.0002219100000000 ] - [ -0.0005121400000000, 0.0008249800000000, -0.0002278200000000 ] - [ -0.0002552300000000, 0.0002184600000000, -0.0004304500000000 ] - [ -0.0001652000000000, 0.0002543900000000, 0.0010066300000000 ] - [ -0.0004169500000000, -0.0046593700000000, -0.0062200500000000 ] - [ 0.0005071600000000, 0.0001474400000000, -0.0007198200000000 ] - [ 0.0025270500000000, 0.0034096000000000, -0.0001662000000000 ] - [ -0.0037230000000000, -0.0035132200000000, 0.0005808300000000 ] - [ 0.0032356500000000, 0.0076202000000000, 0.0008408600000000 ] - [ -0.0013267400000000, -0.0006380500000000, 0.0015489800000000 ] - [ 0.0019569000000000, 0.0003427500000000, 0.0001057000000000 ] - [ -0.0012917900000000, 0.0007516000000000, 0.0002207300000000 ] - [ -0.0001616800000000, -0.0000935100000000, -0.0005115200000000 ] - [ -0.0000064600000000, -0.0000105400000000, -0.0000029400000000 ] - [ 0.0000319400000000, 0.0000825300000000, -0.0002391500000000 ] - [ 0.0031895700000000, -0.0008995800000000, -0.0036180800000000 ] - [ 0.0004084500000000, 0.0005724200000000, 0.0000427200000000 ] - [ -0.0007312700000000, 0.0000374000000000, -0.0000096700000000 ] - [ 0.0003508400000000, -0.0005970800000000, 0.0000306800000000 ] - [ 0.0000536600000000, -0.0000125200000000, 0.0003754400000000 ] - [ -0.0002108500000000, -0.0003916100000000, -0.0001180100000000 ] - [ -0.0002000900000000, 0.0001622500000000, 0.0005778000000000 ] - [ -0.0000024500000000, -0.0000102700000000, -0.0005556500000000 ] - [ 0.0001391100000000, -0.0001164400000000, 0.0002653100000000 ] - [ -0.0000040600000000, 0.0000055900000000, -0.0000175900000000 ] - [ 0.0000009100000000, 0.0000073300000000, -0.0005770800000000 ] - [ 0.0003064700000000, 0.0005248100000000, -0.0000018200000000 ] - [ -0.0005938100000000, 0.0000414800000000, -0.0000389700000000 ] - [ 0.0002432000000000, -0.0005499500000000, 0.0000174600000000 ] - [ -0.0003324600000000, -0.0005952700000000, 0.0000227400000000 ] - [ 0.0006813300000000, 0.0000095900000000, 0.0000231300000000 ] - [ -0.0003518000000000, 0.0005853000000000, 0.0000231300000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0185279900000000, 0.0276479400000000, 0.0030203100000000 ] - [ 0.0001069600000000, -0.0005003500000000, 0.0007598300000000 ] - [ 0.0024248400000000, -0.0000590800000000, 0.0010116800000000 ] - [ -0.0787637400000000, -0.0066574400000000, 0.0040945400000000 ] - [ -0.0003302000000000, -0.0001237700000000, -0.0003494500000000 ] - [ 0.0010770100000000, -0.0007287300000000, -0.0004321300000000 ] - [ 0.0003211100000000, -0.0002142300000000, -0.0006747500000000 ] - [ 0.0002913300000000, 0.0003071500000000, -0.0002777400000000 ] - [ -0.0004982000000000, 0.0000592400000000, -0.0006293000000000 ] - [ -0.0003817800000000, 0.0001900400000000, 0.0007149700000000 ] - [ 0.0002009600000000, -0.0000721600000000, 0.0007207100000000 ] - [ 0.0002214600000000, 0.0002660400000000, 0.0005798900000000 ] - [ -0.0134380700000000, -0.0122717400000000, -0.0225187600000000 ] - [ 0.0002689100000000, -0.0002223300000000, -0.0000085200000000 ] - [ 0.0017663800000000, -0.0003543700000000, -0.0000426000000000 ] - [ -0.0103132100000000, -0.0125593800000000, 0.0209008400000000 ] - [ -0.0002447200000000, -0.0002006000000000, -0.0002991700000000 ] - [ 0.0000815500000000, 0.0002878800000000, -0.0001767600000000 ] - [ 0.0002236000000000, -0.0002029900000000, -0.0003421200000000 ] - [ 0.0003578700000000, -0.0000058400000000, 0.0004068900000000 ] - [ -0.0000074300000000, -0.0002311600000000, 0.0004904500000000 ] - [ -0.0001777700000000, 0.0003359000000000, 0.0004660300000000 ] - [ 0.0018916400000000, 0.0001124900000000, 0.0005639200000000 ] - [ 0.0005342200000000, -0.0008347300000000, 0.0004863700000000 ] - [ -0.0000677100000000, 0.0004051400000000, 0.0005119300000000 ] - [ -0.0003070500000000, -0.0002513900000000, 0.0005149500000000 ] - [ 0.0003790900000000, -0.0001408700000000, 0.0005356000000000 ] - [ 0.0005018600000000, 0.0000231300000000, -0.0006969600000000 ] - [ -0.0002415600000000, 0.0004327400000000, -0.0007159100000000 ] - [ -0.0003060100000000, -0.0004542600000000, -0.0007514900000000 ] - [ -0.0001429700000000, -0.0004795900000000, -0.0004081000000000 ] - [ 0.0007144600000000, 0.0005518600000000, -0.0004959000000000 ] - [ -0.0003179000000000, 0.0003838200000000, -0.0005054000000000 ] - [ -0.0006060200000000, -0.0002244600000000, 0.0005971700000000 ] - [ 0.0005633600000000, -0.0004275500000000, 0.0007673500000000 ] - [ -0.0001199100000000, 0.0005364000000000, 0.0000784700000000 ] - [ 0.0002679100000000, -0.0002428200000000, -0.0004420600000000 ] - [ 0.0001150300000000, 0.0003242700000000, -0.0004495000000000 ] - [ -0.0003463600000000, -0.0000841500000000, -0.0004122500000000 ] - [ -0.0002511200000000, 0.0000319900000000, 0.0001953500000000 ] - [ -0.0000661600000000, 0.0001660500000000, -0.0002990200000000 ] - [ 0.0004212400000000, 0.0002309700000000, 0.0004786000000000 ] - [ 0.0002565200000000, 0.0000167700000000, -0.0001111300000000 ] - [ 0.0003412000000000, -0.0000051100000000, 0.0002132000000000 ] - [ -0.0002603600000000, -0.0003561600000000, 0.0007581300000000 ] - [ -0.0001112600000000, 0.0003452100000000, 0.0003487600000000 ] - [ 0.0001484700000000, 0.0002017200000000, 0.0001975500000000 ] - [ 0.0000908600000000, -0.0002304600000000, 0.0001787300000000 ] - [ -0.0000050500000000, 0.0004067000000000, 0.0004961400000000 ] - [ -0.0004210900000000, -0.0001245600000000, 0.0003731500000000 ] - [ 0.0003558700000000, -0.0001755100000000, 0.0004873000000000 ] - [ 0.0004811200000000, 0.0000550500000000, -0.0006686400000000 ] - [ -0.0002912100000000, 0.0004015300000000, -0.0006796800000000 ] - [ -0.0001945800000000, -0.0004373000000000, -0.0006784500000000 ] - [ 0.0001948200000000, -0.0004195200000000, -0.0006768300000000 ] - [ 0.0002716800000000, 0.0003766000000000, -0.0006754500000000 ] - [ -0.0004616600000000, 0.0000452400000000, -0.0006710600000000 ] - [ -0.0004091800000000, -0.0001337300000000, 0.0005221600000000 ] - [ 0.0003178000000000, -0.0002787300000000, 0.0005190200000000 ] - [ 0.0000869600000000, 0.0004303300000000, 0.0005199700000000 ] - [ 0.0002069100000000, -0.0003020100000000, -0.0004384300000000 ] - [ 0.0001696100000000, 0.0003387500000000, -0.0004384000000000 ] - [ -0.0003701800000000, -0.0000306400000000, -0.0004315100000000 ] - [ -0.0002465400000000, 0.0000066200000000, 0.0001755200000000 ] - [ -0.0001951500000000, -0.0002671100000000, -0.0004289600000000 ] - [ -0.0001289700000000, 0.0003028400000000, -0.0004179500000000 ] - [ 0.0003301100000000, -0.0000385200000000, -0.0004300500000000 ] - [ 0.0002489200000000, 0.0000471900000000, 0.0001924100000000 ] - [ -0.0000780600000000, -0.0002413200000000, 0.0001851600000000 ] - [ -0.0001684700000000, 0.0001865100000000, 0.0001848800000000 ] - [ 0.0001221000000000, 0.0002459700000000, 0.0001690600000000 ] - [ 0.0001369200000000, -0.0002171200000000, 0.0001659900000000 ] - [ 0.1254689700000000, 0.0069125500000000, -0.0119166800000000 ] - [ -0.0022834500000000, 0.0009876900000000, -0.0007016500000000 ] - [ -0.0055757500000000, 0.0009213600000000, -0.0012363600000000 ] - [ -0.0005241600000000, -0.0010663400000000, -0.0000954800000000 ] - [ 0.0005571400000000, -0.0002809300000000, -0.0006096000000000 ] - [ -0.0005985700000000, 0.0009315200000000, -0.0000180400000000 ] - [ 0.0004282100000000, 0.0008429900000000, 0.0002262200000000 ] - [ -0.0009820200000000, -0.0000752700000000, 0.0002580200000000 ] - [ 0.0005779100000000, -0.0007664800000000, 0.0001919700000000 ] - [ -0.0002139000000000, -0.0007796100000000, -0.0002143200000000 ] - [ -0.0001369700000000, 0.0000177500000000, -0.0012450000000000 ] - [ -0.0005068900000000, 0.0001956000000000, 0.0005243900000000 ] - [ 0.0003347300000000, 0.0008174000000000, 0.0002232600000000 ] - [ -0.0008948700000000, -0.0001820600000000, 0.0002639800000000 ] - [ 0.0005487600000000, -0.0006982000000000, 0.0002400600000000 ] - [ -0.0005843600000000, -0.0007747200000000, 0.0002224400000000 ] - [ 0.0009675300000000, -0.0001116200000000, 0.0002164000000000 ] - [ -0.0004062900000000, 0.0008982100000000, 0.0002145400000000 ] - [ 0.0002539700000000, -0.0002155500000000, -0.0001437000000000 ] - [ 0.0001638400000000, -0.0002498400000000, -0.0004322000000000 ] - [ 0.0004145900000000, 0.0046592900000000, 0.0067857000000000 ] - [ -0.0005074000000000, -0.0001464200000000, 0.0001471500000000 ] - [ -0.0018311400000000, -0.0022240800000000, 0.0001658900000000 ] - [ 0.0023486900000000, 0.0034939700000000, -0.0005789900000000 ] - [ -0.0025555100000000, -0.0088184900000000, -0.0008477400000000 ] - [ 0.0006447600000000, -0.0005431000000000, -0.0015482200000000 ] - [ -0.0005957300000000, -0.0003400400000000, -0.0001054600000000 ] - [ 0.0006033600000000, 0.0004267100000000, -0.0002196700000000 ] - [ 0.0001607900000000, 0.0000933600000000, -0.0000600900000000 ] - [ 0.0000066500000000, 0.0000107200000000, 0.0005733800000000 ] - [ -0.0000307800000000, -0.0000824600000000, 0.0008067500000000 ] - [ -0.0031827600000000, 0.0009132200000000, 0.0030639300000000 ] - [ 0.0002746800000000, 0.0006056200000000, -0.0000427300000000 ] - [ -0.0006284300000000, -0.0000323000000000, 0.0000086000000000 ] - [ 0.0003268800000000, -0.0005788100000000, -0.0000313400000000 ] - [ -0.0007321900000000, -0.0011642200000000, -0.0003736400000000 ] - [ 0.0015663700000000, 0.0003878900000000, 0.0001165600000000 ] - [ -0.0004810500000000, 0.0010128700000000, -0.0005798500000000 ] - [ 0.0000016400000000, 0.0000108900000000, -0.0000120400000000 ] - [ -0.0001383000000000, 0.0001160800000000, 0.0003039800000000 ] - [ 0.0000037800000000, -0.0000045400000000, 0.0005892900000000 ] - [ -0.0000017600000000, -0.0000061700000000, 0.0000070200000000 ] - [ 0.0003726500000000, 0.0006522100000000, 0.0000017100000000 ] - [ -0.0007627600000000, -0.0000393300000000, 0.0000378400000000 ] - [ 0.0004357500000000, -0.0006227100000000, -0.0000177800000000 ] - [ -0.0003510200000000, -0.0005814200000000, -0.0000225800000000 ] - [ 0.0006776400000000, -0.0000134000000000, -0.0000221000000000 ] - [ -0.0003262000000000, 0.0005918800000000, -0.0000223700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0042080200000000, 0.0076662000000000, 0.0061826600000000 ] - [ -0.0000856200000000, -0.0009006400000000, 0.0011377000000000 ] - [ 0.0010511800000000, 0.0001109500000000, 0.0008920900000000 ] - [ -0.0082931300000000, 0.0000189800000000, 0.0050497600000000 ] - [ -0.0002064400000000, -0.0003254800000000, -0.0003623200000000 ] - [ 0.0005064700000000, -0.0003552000000000, -0.0001225400000000 ] - [ 0.0001208100000000, -0.0001775500000000, -0.0006504400000000 ] - [ -0.0000464200000000, 0.0004285100000000, -0.0014358600000000 ] - [ -0.0006433900000000, 0.0000367700000000, -0.0009027400000000 ] - [ -0.0004154200000000, 0.0003322000000000, 0.0010534700000000 ] - [ -0.0000716800000000, -0.0009794300000000, 0.0005820700000000 ] - [ 0.0004886000000000, 0.0008752200000000, 0.0007843100000000 ] - [ 0.0243086700000000, 0.0323212600000000, 0.0666516200000000 ] - [ 0.0002015400000000, -0.0002350500000000, 0.0005592900000000 ] - [ -0.0002736000000000, -0.0000954300000000, 0.0005221100000000 ] - [ -0.0175502100000000, -0.0390501900000000, 0.0697198200000000 ] - [ -0.0002457600000000, -0.0002728400000000, -0.0008058500000000 ] - [ -0.0002126600000000, 0.0003843300000000, -0.0007369200000000 ] - [ 0.0003313500000000, -0.0001505300000000, -0.0003644700000000 ] - [ 0.0001934400000000, 0.0008477400000000, -0.0004543200000000 ] - [ -0.0008707100000000, -0.0008269700000000, 0.0001837200000000 ] - [ -0.0003637300000000, 0.0002811900000000, 0.0006680900000000 ] - [ 0.0007230800000000, 0.0004618900000000, 0.0011561100000000 ] - [ 0.0001829000000000, -0.0003341900000000, 0.0011180700000000 ] - [ 0.0001079700000000, 0.0003992900000000, 0.0003396400000000 ] - [ -0.0003963400000000, -0.0001055400000000, 0.0003608800000000 ] - [ 0.0003168900000000, -0.0003105200000000, 0.0003508800000000 ] - [ 0.0005574500000000, -0.0000501400000000, -0.0009170300000000 ] - [ -0.0002196400000000, 0.0005590700000000, -0.0009323100000000 ] - [ -0.0003473700000000, -0.0005054600000000, -0.0009289300000000 ] - [ -0.0002817000000000, -0.0006620700000000, -0.0002007300000000 ] - [ 0.0001236100000000, -0.0002456600000000, -0.0004749700000000 ] - [ -0.0000328600000000, 0.0007934500000000, -0.0006702900000000 ] - [ -0.0006461200000000, -0.0002563700000000, 0.0006084300000000 ] - [ 0.0002776100000000, -0.0000805800000000, 0.0003519900000000 ] - [ -0.0001675600000000, 0.0007077000000000, -0.0001726400000000 ] - [ 0.0003701600000000, -0.0003499600000000, -0.0007387700000000 ] - [ 0.0001906200000000, 0.0004181500000000, -0.0006853700000000 ] - [ -0.0004433700000000, -0.0001252400000000, -0.0006375100000000 ] - [ -0.0002048900000000, 0.0000299200000000, -0.0001039300000000 ] - [ -0.0001395700000000, 0.0006084100000000, -0.0004118900000000 ] - [ -0.0009207700000000, 0.0000525700000000, -0.0010673000000000 ] - [ 0.0002697700000000, 0.0000883700000000, 0.0000686500000000 ] - [ 0.0002477100000000, 0.0000922600000000, -0.0001412900000000 ] - [ -0.0001397900000000, -0.0002933100000000, -0.0002181100000000 ] - [ -0.0001341300000000, 0.0003317100000000, 0.0002355200000000 ] - [ 0.0001236600000000, 0.0001687700000000, -0.0000840500000000 ] - [ 0.0000751600000000, -0.0001896700000000, -0.0001056400000000 ] - [ 0.0001009200000000, 0.0004086100000000, 0.0003398600000000 ] - [ -0.0003831500000000, -0.0000758600000000, 0.0003314800000000 ] - [ 0.0002643900000000, -0.0003276300000000, 0.0003250000000000 ] - [ 0.0005565800000000, -0.0000507500000000, -0.0009146000000000 ] - [ -0.0002018700000000, 0.0004913400000000, -0.0009020000000000 ] - [ -0.0003223600000000, -0.0004710700000000, -0.0008980900000000 ] - [ 0.0003353500000000, -0.0004520600000000, -0.0009164900000000 ] - [ 0.0002347100000000, 0.0005132900000000, -0.0009100700000000 ] - [ -0.0005566500000000, -0.0000565000000000, -0.0009071500000000 ] - [ -0.0003042400000000, -0.0002995900000000, 0.0003386500000000 ] - [ 0.0004053400000000, -0.0001215100000000, 0.0003478900000000 ] - [ -0.0000955600000000, 0.0004224500000000, 0.0003505700000000 ] - [ 0.0002944000000000, -0.0003954000000000, -0.0007050800000000 ] - [ 0.0001878700000000, 0.0004536000000000, -0.0006771500000000 ] - [ -0.0004934600000000, -0.0000564800000000, -0.0007009500000000 ] - [ -0.0001964100000000, -0.0000445200000000, -0.0001389600000000 ] - [ -0.0002868100000000, -0.0003736200000000, -0.0007074200000000 ] - [ -0.0001813100000000, 0.0004320900000000, -0.0007058100000000 ] - [ 0.0004646500000000, -0.0000612000000000, -0.0007064600000000 ] - [ 0.0001942600000000, 0.0000457400000000, -0.0001123800000000 ] - [ -0.0000585300000000, -0.0001869200000000, -0.0001150500000000 ] - [ -0.0001342500000000, 0.0001452000000000, -0.0001081700000000 ] - [ 0.0001628400000000, 0.0001682000000000, -0.0000923300000000 ] - [ 0.0001413300000000, -0.0001959300000000, -0.0000460400000000 ] - [ 0.0138778900000000, -0.0041052900000000, -0.1472542700000000 ] - [ -0.0015033400000000, 0.0010740700000000, -0.0008468100000000 ] - [ -0.0007043300000000, -0.0009114100000000, -0.0008453800000000 ] - [ -0.0003378200000000, -0.0010575500000000, -0.0003177200000000 ] - [ 0.0022068800000000, 0.0007665200000000, 0.0015211700000000 ] - [ 0.0000020400000000, -0.0001977800000000, 0.0015041300000000 ] - [ 0.0003089200000000, 0.0009409400000000, 0.0007991000000000 ] - [ -0.0009857800000000, -0.0002388800000000, 0.0007545700000000 ] - [ 0.0006440700000000, -0.0006597000000000, 0.0006930400000000 ] - [ -0.0002226300000000, -0.0007504400000000, -0.0003256700000000 ] - [ 0.0020135200000000, 0.0000504600000000, 0.0015236400000000 ] - [ -0.0004546100000000, -0.0006879300000000, 0.0015051300000000 ] - [ 0.0002173400000000, 0.0008900600000000, 0.0007934300000000 ] - [ -0.0009399200000000, -0.0002606900000000, 0.0006831000000000 ] - [ 0.0006668300000000, -0.0005851700000000, 0.0007548200000000 ] - [ -0.0007599600000000, -0.0006823000000000, 0.0007629700000000 ] - [ 0.0009699800000000, -0.0002993400000000, 0.0007679200000000 ] - [ -0.0002379800000000, 0.0009870300000000, 0.0007639000000000 ] - [ 0.0001942800000000, 0.0008894000000000, -0.0022075400000000 ] - [ -0.0006714900000000, -0.0006082400000000, -0.0016470800000000 ] - [ -0.0045127300000000, 0.0014397100000000, 0.0002984700000000 ] - [ 0.0004129500000000, 0.0002307300000000, 0.0009809100000000 ] - [ 0.0003035700000000, 0.0006257000000000, -0.0057407500000000 ] - [ 0.0000793300000000, 0.0008191100000000, 0.0007424600000000 ] - [ 0.0000050700000000, -0.0016714800000000, 0.0007397900000000 ] - [ -0.0002075000000000, 0.0003332600000000, 0.0003380800000000 ] - [ 0.0009141700000000, -0.0003749500000000, -0.0008759200000000 ] - [ -0.0014186900000000, -0.0001100300000000, 0.0008685800000000 ] - [ 0.0003331400000000, -0.0001132300000000, 0.0008731800000000 ] - [ 0.0000100900000000, 0.0000162900000000, 0.0013316200000000 ] - [ 0.0000061300000000, -0.0004723400000000, 0.0015471500000000 ] - [ -0.0035047200000000, 0.0031897500000000, -0.0002840900000000 ] - [ 0.0002681300000000, 0.0006443300000000, -0.0000854400000000 ] - [ -0.0006883900000000, -0.0000347700000000, -0.0000471600000000 ] - [ 0.0003820300000000, -0.0006080700000000, -0.0001638700000000 ] - [ -0.0010684200000000, -0.0011620100000000, 0.0003404300000000 ] - [ 0.0007336100000000, 0.0012813600000000, 0.0008741600000000 ] - [ 0.0001085900000000, 0.0005681600000000, -0.0008742600000000 ] - [ -0.0000093700000000, -0.0000164400000000, 0.0007671700000000 ] - [ 0.0002641200000000, -0.0002324100000000, 0.0014379900000000 ] - [ -0.0000063700000000, 0.0000050700000000, 0.0013158800000000 ] - [ -0.0000075300000000, 0.0000038700000000, 0.0007498800000000 ] - [ 0.0002523500000000, 0.0006203600000000, -0.0000854500000000 ] - [ -0.0006344600000000, -0.0000259700000000, -0.0001638600000000 ] - [ 0.0003654100000000, -0.0005560900000000, -0.0000467200000000 ] - [ -0.0003814900000000, -0.0005625900000000, -0.0000819700000000 ] - [ 0.0006760600000000, -0.0000520800000000, -0.0000792000000000 ] - [ -0.0002947700000000, 0.0006125900000000, -0.0000794100000000 ]- atom: 91 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003111800000000, 0.0004214900000000, 0.0008228900000000 ] - [ 0.0000093100000000, -0.0000807700000000, 0.0005328100000000 ] - [ 0.0007363300000000, -0.0004488000000000, 0.0005284700000000 ] - [ 0.0008584800000000, 0.0005089300000000, -0.0005390700000000 ] - [ 0.0000714300000000, 0.0001703700000000, -0.0006867600000000 ] - [ -0.0001782300000000, -0.0002614700000000, -0.0006610500000000 ] - [ -0.0001342500000000, 0.0005062500000000, -0.0000926400000000 ] - [ 0.0002383300000000, -0.0005354600000000, -0.0006477400000000 ] - [ -0.0021783200000000, 0.0000135000000000, -0.0011425900000000 ] - [ 0.0008021400000000, 0.0002907200000000, 0.0006505700000000 ] - [ 0.0027361800000000, -0.0012684400000000, -0.0005383800000000 ] - [ 0.0006987300000000, -0.0008550300000000, 0.0017101900000000 ] - [ 0.0000748100000000, -0.0005274000000000, -0.0003767700000000 ] - [ -0.0004799400000000, 0.0003081700000000, 0.0001183100000000 ] - [ -0.0004779900000000, 0.0002337800000000, -0.0006596000000000 ] - [ -0.0000717500000000, 0.0005931500000000, 0.0004002600000000 ] - [ -0.0002507000000000, -0.0010231800000000, -0.0012787300000000 ] - [ 0.0003340700000000, 0.0002172800000000, -0.0002610400000000 ] - [ -0.0000674400000000, -0.0000795200000000, 0.0006525400000000 ] - [ -0.0001638500000000, -0.0007449100000000, -0.0010131500000000 ] - [ 0.0010590700000000, 0.0001187500000000, -0.0009657800000000 ] - [ -0.0009060100000000, 0.0015494200000000, 0.0029045400000000 ] - [ 0.0005913900000000, -0.0003288700000000, 0.0002785300000000 ] - [ 0.0013830500000000, -0.0002212800000000, 0.0002120100000000 ] - [ -0.0001144200000000, 0.0004340400000000, 0.0006302700000000 ] - [ -0.0003183700000000, -0.0003146800000000, 0.0006260800000000 ] - [ 0.0004308000000000, -0.0001198100000000, 0.0006238500000000 ] - [ 0.0004435700000000, 0.0001192300000000, -0.0006286900000000 ] - [ -0.0003158800000000, 0.0003189100000000, -0.0006273500000000 ] - [ -0.0001208700000000, -0.0004535700000000, -0.0006285500000000 ] - [ 0.0001026500000000, -0.0004362800000000, -0.0004026400000000 ] - [ 0.0002163000000000, -0.0001338300000000, -0.0004216100000000 ] - [ -0.0008496300000000, -0.0000054200000000, -0.0010546100000000 ] - [ -0.0004012900000000, -0.0001231100000000, 0.0006077000000000 ] - [ 0.0002537500000000, -0.0003221100000000, 0.0006038500000000 ] - [ 0.0000696500000000, 0.0005015400000000, 0.0006740800000000 ] - [ 0.0002177800000000, -0.0002456800000000, -0.0002919200000000 ] - [ 0.0001206000000000, 0.0003071100000000, -0.0003201400000000 ] - [ -0.0003177000000000, -0.0000658100000000, -0.0002816200000000 ] - [ -0.0003335700000000, 0.0000457300000000, 0.0003081200000000 ] - [ 0.0003050100000000, 0.0000518900000000, 0.0002404300000000 ] - [ -0.0000078300000000, 0.0009835600000000, -0.0008958600000000 ] - [ 0.0004188800000000, 0.0001200800000000, -0.0002438500000000 ] - [ 0.0003133200000000, 0.0000750700000000, 0.0003480700000000 ] - [ -0.0001684700000000, -0.0003572200000000, 0.0002333200000000 ] - [ -0.0002034300000000, 0.0003117800000000, 0.0003234400000000 ] - [ 0.0002064600000000, 0.0002660100000000, 0.0003051200000000 ] - [ 0.0001259800000000, -0.0003104500000000, 0.0002930000000000 ] - [ -0.0001529000000000, 0.0005530400000000, 0.0006455600000000 ] - [ -0.0002750400000000, -0.0003307600000000, 0.0006308500000000 ] - [ 0.0002956100000000, -0.0001570000000000, 0.0006090800000000 ] - [ 0.0004985600000000, 0.0001569400000000, -0.0006706300000000 ] - [ -0.0002687800000000, 0.0002716400000000, -0.0006568600000000 ] - [ -0.0000970500000000, -0.0004122500000000, -0.0005537800000000 ] - [ 0.0001104600000000, -0.0004310400000000, -0.0006205200000000 ] - [ 0.0003201600000000, 0.0003156200000000, -0.0006314600000000 ] - [ -0.0004304200000000, 0.0001208800000000, -0.0006246800000000 ] - [ -0.0004389100000000, -0.0001191700000000, 0.0006275900000000 ] - [ 0.0003211900000000, -0.0003247600000000, 0.0006271600000000 ] - [ 0.0001239300000000, 0.0004513600000000, 0.0006358600000000 ] - [ 0.0002169000000000, -0.0003041300000000, -0.0004114100000000 ] - [ 0.0001469200000000, 0.0003295300000000, -0.0002706900000000 ] - [ -0.0003463900000000, -0.0000536400000000, -0.0002170500000000 ] - [ -0.0002965700000000, 0.0002127000000000, -0.0000066600000000 ] - [ -0.0002053100000000, -0.0002653100000000, -0.0002991100000000 ] - [ -0.0001262400000000, 0.0003116400000000, -0.0002982600000000 ] - [ 0.0003315600000000, -0.0000464500000000, -0.0003001200000000 ] - [ 0.0003196700000000, 0.0000608000000000, 0.0002926000000000 ] - [ -0.0001155100000000, -0.0003087400000000, 0.0003019300000000 ] - [ -0.0002188300000000, 0.0002482000000000, 0.0003065700000000 ] - [ 0.0001450800000000, 0.0003335800000000, 0.0005024800000000 ] - [ 0.0002495600000000, -0.0003412200000000, 0.0004099500000000 ] - [ 0.0001842300000000, 0.0010712900000000, 0.0001935600000000 ] - [ -0.0007809000000000, 0.0000108600000000, -0.0008601200000000 ] - [ 0.0003612200000000, -0.0010877700000000, 0.0006741100000000 ] - [ -0.0008792900000000, -0.0038772600000000, -0.0045394600000000 ] - [ -0.0024609100000000, 0.0029482000000000, 0.0010229500000000 ] - [ 0.0026537900000000, 0.0033865500000000, 0.0034890300000000 ] - [ 0.0005303900000000, 0.0008072000000000, -0.0000064400000000 ] - [ -0.0009894000000000, 0.0000445100000000, 0.0000193500000000 ] - [ 0.0004514500000000, -0.0008491500000000, -0.0000052700000000 ] - [ -0.0004045400000000, -0.0008888700000000, 0.0000035600000000 ] - [ 0.0013264000000000, 0.0001708000000000, 0.0004060000000000 ] - [ 0.0000755000000000, 0.0003860800000000, -0.0004162800000000 ] - [ 0.0002781200000000, 0.0004706500000000, 0.0003303000000000 ] - [ -0.0010503800000000, 0.0000753200000000, -0.0000732300000000 ] - [ 0.0005674900000000, -0.0008223800000000, -0.0002636900000000 ] - [ -0.0005333500000000, -0.0008112200000000, -0.0000140600000000 ] - [ 0.0009782700000000, -0.0000422100000000, -0.0000052900000000 ] - [ -0.0004564600000000, 0.0008531700000000, -0.0000021900000000 ] - [ -0.0287691500000000, -0.0000205700000000, -0.0005331400000000 ] - [ -0.0050191000000000, -0.0008703100000000, 0.0002936700000000 ] - [ 0.0001882900000000, 0.0000011500000000, 0.0002921900000000 ] - [ 0.0000838200000000, -0.0000887000000000, -0.0002829900000000 ] - [ 0.0046274700000000, 0.0088587100000000, 0.0083226000000000 ] - [ 0.0179161600000000, -0.0000740900000000, -0.0174187400000000 ] - [ 0.0045788000000000, -0.0089140400000000, 0.0094038300000000 ] - [ 0.0014571300000000, 0.0003945200000000, -0.0006339000000000 ] - [ 0.0015369100000000, -0.0017658200000000, 0.0003000000000000 ] - [ -0.0013823400000000, 0.0009864300000000, 0.0003273100000000 ] - [ 0.0000016800000000, -0.0000075200000000, -0.0002850400000000 ] - [ 0.0000005700000000, -0.0000003500000000, 0.0002783200000000 ] - [ 0.0000655400000000, 0.0000000700000000, 0.0002776800000000 ] - [ 0.0000845800000000, -0.0000889100000000, -0.0002812000000000 ] - [ 0.0003415100000000, 0.0005882000000000, 0.0000004700000000 ] - [ -0.0006690600000000, 0.0000000200000000, 0.0000020200000000 ] - [ 0.0003363800000000, -0.0005885900000000, -0.0000027900000000 ] - [ -0.0003945100000000, -0.0005003000000000, -0.0000173500000000 ] - [ 0.0006087600000000, 0.0000158300000000, 0.0000612300000000 ] - [ -0.0004604000000000, 0.0006426900000000, -0.0000432500000000 ] - [ 0.0000016100000000, 0.0000074100000000, -0.0002835300000000 ] - [ 0.0004779900000000, 0.0000746200000000, 0.0002761700000000 ] - [ -0.0000540900000000, 0.0000001300000000, 0.0002790100000000 ] - [ 0.0000032800000000, -0.0000022800000000, -0.0002844900000000 ] - [ 0.0004470000000000, 0.0006708800000000, 0.0000976100000000 ] - [ -0.0006484300000000, -0.0001126000000000, -0.0000942100000000 ] - [ 0.0002332600000000, -0.0005258900000000, -0.0000027700000000 ] - [ -0.0003371600000000, -0.0005843200000000, 0.0000029900000000 ] - [ 0.0006753900000000, -0.0000037100000000, -0.0000103500000000 ] - [ -0.0003381400000000, 0.0005864000000000, 0.0000091000000000 ]- atom: 91 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000569400000000, 0.0004501900000000, 0.0004212400000000 ] - [ -0.0006531100000000, -0.0005824700000000, 0.0007159000000000 ] - [ 0.0001462300000000, 0.0002309500000000, 0.0007169900000000 ] - [ 0.0000012400000000, -0.0002877600000000, -0.0007075700000000 ] - [ -0.0006851500000000, 0.0004643900000000, -0.0005589100000000 ] - [ -0.0000689000000000, -0.0006016200000000, -0.0005902300000000 ] - [ 0.0003854100000000, -0.0013792200000000, -0.0011480400000000 ] - [ 0.0004149300000000, 0.0012027800000000, -0.0006041600000000 ] - [ 0.0012949400000000, 0.0002116800000000, -0.0000992300000000 ] - [ -0.0016380200000000, -0.0005304600000000, 0.0005801200000000 ] - [ -0.0020759000000000, 0.0006635200000000, 0.0017321500000000 ] - [ -0.0005141900000000, 0.0017538100000000, -0.0005212300000000 ] - [ 0.0003287000000000, 0.0000064700000000, -0.0002410800000000 ] - [ 0.0007319400000000, 0.0003001900000000, -0.0007351300000000 ] - [ -0.0001768600000000, -0.0003208700000000, 0.0000473100000000 ] - [ -0.0005592300000000, -0.0004774000000000, 0.0002029700000000 ] - [ -0.0001671800000000, 0.0005411700000000, 0.0006884000000000 ] - [ -0.0005488300000000, 0.0003868500000000, -0.0003383200000000 ] - [ 0.0007018300000000, -0.0000377800000000, -0.0012452300000000 ] - [ 0.0008099300000000, 0.0008363100000000, 0.0016240200000000 ] - [ -0.0013140200000000, -0.0007261400000000, 0.0015625000000000 ] - [ 0.0005243100000000, -0.0010085300000000, -0.0022527700000000 ] - [ -0.0001747700000000, 0.0008191300000000, 0.0003192900000000 ] - [ -0.0011727800000000, -0.0003849700000000, 0.0003801200000000 ] - [ -0.0001192100000000, 0.0004275300000000, 0.0006117700000000 ] - [ -0.0003225700000000, -0.0003287900000000, 0.0006207400000000 ] - [ 0.0004337700000000, -0.0001070300000000, 0.0006178000000000 ] - [ 0.0004436800000000, 0.0001100000000000, -0.0006165300000000 ] - [ -0.0003225900000000, 0.0003372300000000, -0.0006173700000000 ] - [ -0.0001285000000000, -0.0004441700000000, -0.0006208300000000 ] - [ 0.0001091400000000, -0.0004207200000000, -0.0008347000000000 ] - [ 0.0004274900000000, 0.0007591700000000, -0.0008261400000000 ] - [ 0.0000053700000000, 0.0002460500000000, -0.0001865100000000 ] - [ -0.0004529500000000, -0.0001160200000000, 0.0006380000000000 ] - [ 0.0003749300000000, -0.0002943100000000, 0.0006404000000000 ] - [ 0.0001513900000000, 0.0003682600000000, 0.0005756400000000 ] - [ 0.0001989200000000, -0.0002421300000000, -0.0003100400000000 ] - [ 0.0000950000000000, 0.0002977900000000, -0.0002781300000000 ] - [ -0.0003138700000000, -0.0000506000000000, -0.0003154600000000 ] - [ -0.0003194900000000, 0.0000430900000000, 0.0003022200000000 ] - [ -0.0007294700000000, -0.0006235900000000, -0.0008447300000000 ] - [ -0.0002738100000000, -0.0003336500000000, 0.0002970200000000 ] - [ 0.0002848100000000, -0.0001991100000000, -0.0003603700000000 ] - [ 0.0003929900000000, 0.0000064900000000, 0.0002561300000000 ] - [ -0.0001137100000000, -0.0002946500000000, 0.0003710300000000 ] - [ -0.0002200300000000, 0.0002592900000000, 0.0002867300000000 ] - [ 0.0001951600000000, 0.0002564700000000, 0.0003009400000000 ] - [ 0.0001247300000000, -0.0002998600000000, 0.0003121200000000 ] - [ -0.0000667000000000, 0.0003049100000000, 0.0005995200000000 ] - [ -0.0003694700000000, -0.0002954600000000, 0.0006187300000000 ] - [ 0.0005529800000000, -0.0000814400000000, 0.0006352500000000 ] - [ 0.0003530400000000, 0.0000844100000000, -0.0005722900000000 ] - [ -0.0003629200000000, 0.0003441100000000, -0.0005845800000000 ] - [ -0.0001211100000000, -0.0004580000000000, -0.0006927100000000 ] - [ 0.0001212000000000, -0.0004301400000000, -0.0006181300000000 ] - [ 0.0003207900000000, 0.0003230300000000, -0.0006128400000000 ] - [ -0.0004301700000000, 0.0001085500000000, -0.0006144400000000 ] - [ -0.0004500200000000, -0.0001070300000000, 0.0006206500000000 ] - [ 0.0003166400000000, -0.0003322000000000, 0.0006215800000000 ] - [ 0.0001266200000000, 0.0004446200000000, 0.0006172300000000 ] - [ 0.0002049700000000, -0.0002657500000000, -0.0001945700000000 ] - [ 0.0001368300000000, 0.0003216600000000, -0.0003317000000000 ] - [ -0.0003580500000000, -0.0000274700000000, -0.0003828500000000 ] - [ -0.0004090500000000, -0.0001339800000000, 0.0006192900000000 ] - [ -0.0001967500000000, -0.0002552000000000, -0.0002990200000000 ] - [ -0.0001223600000000, 0.0002980700000000, -0.0003001800000000 ] - [ 0.0003193700000000, -0.0000419800000000, -0.0003051600000000 ] - [ 0.0003137200000000, 0.0000563700000000, 0.0003084600000000 ] - [ -0.0000994400000000, -0.0002979900000000, 0.0002986600000000 ] - [ -0.0001987700000000, 0.0002412600000000, 0.0003002200000000 ] - [ 0.0002774000000000, 0.0002364500000000, 0.0001007300000000 ] - [ 0.0000337700000000, -0.0003110900000000, 0.0001951500000000 ] - [ 0.0006943800000000, 0.0006701300000000, -0.0001927700000000 ] - [ -0.0011752300000000, -0.0000762200000000, 0.0008702500000000 ] - [ 0.0006910800000000, -0.0005491300000000, -0.0006700700000000 ] - [ -0.0000502600000000, 0.0020957700000000, 0.0044861200000000 ] - [ 0.0044066600000000, -0.0028842800000000, -0.0009956800000000 ] - [ -0.0037209400000000, -0.0017745400000000, -0.0035175400000000 ] - [ 0.0005348500000000, 0.0008207600000000, 0.0000122900000000 ] - [ -0.0009474000000000, 0.0000474100000000, -0.0000182900000000 ] - [ 0.0004654700000000, -0.0008737200000000, 0.0000138900000000 ] - [ -0.0004665900000000, -0.0006330100000000, -0.0000098900000000 ] - [ 0.0003889200000000, -0.0001694700000000, -0.0004061500000000 ] - [ -0.0009398600000000, 0.0011014000000000, 0.0004093100000000 ] - [ 0.0005996400000000, 0.0010488100000000, -0.0003361700000000 ] - [ -0.0006659600000000, -0.0000743400000000, 0.0000643800000000 ] - [ 0.0002903600000000, -0.0006627400000000, 0.0002652200000000 ] - [ -0.0005293300000000, -0.0008179700000000, -0.0000007000000000 ] - [ 0.0009577900000000, -0.0000467700000000, -0.0000047000000000 ] - [ -0.0004627800000000, 0.0008682800000000, -0.0000158800000000 ] - [ 0.0291381400000000, -0.0000209700000000, -0.0005379400000000 ] - [ 0.0050041400000000, 0.0008686100000000, 0.0002954300000000 ] - [ -0.0001864100000000, 0.0000012900000000, 0.0002938000000000 ] - [ -0.0000849000000000, 0.0000883300000000, -0.0002846900000000 ] - [ -0.0040085900000000, -0.0076961600000000, -0.0082677800000000 ] - [ -0.0194531100000000, 0.0000723000000000, 0.0179159600000000 ] - [ -0.0039563600000000, 0.0077588800000000, -0.0093372200000000 ] - [ -0.0021296800000000, -0.0015533400000000, 0.0006242200000000 ] - [ -0.0001905700000000, 0.0017744700000000, -0.0003001800000000 ] - [ 0.0007097200000000, 0.0001786900000000, -0.0003305600000000 ] - [ -0.0000012700000000, 0.0000072700000000, -0.0002866700000000 ] - [ 0.0000000100000000, -0.0000001200000000, 0.0002799800000000 ] - [ -0.0000651400000000, 0.0000000900000000, 0.0002793000000000 ] - [ -0.0000843000000000, 0.0000880300000000, -0.0002827900000000 ] - [ 0.0003389100000000, 0.0005839100000000, -0.0000002800000000 ] - [ -0.0006842900000000, 0.0000047800000000, -0.0000025200000000 ] - [ 0.0003386000000000, -0.0005831800000000, 0.0000024900000000 ] - [ -0.0002828600000000, -0.0006736500000000, 0.0000171100000000 ] - [ 0.0007442100000000, -0.0000149200000000, -0.0000607900000000 ] - [ -0.0002167500000000, 0.0005259100000000, 0.0000442300000000 ] - [ -0.0000019200000000, -0.0000074500000000, -0.0002851700000000 ] - [ -0.0004784300000000, -0.0000776500000000, 0.0002778900000000 ] - [ 0.0000541200000000, 0.0000001600000000, 0.0002806500000000 ] - [ -0.0000038600000000, 0.0000028500000000, -0.0002861200000000 ] - [ 0.0002299200000000, 0.0005011200000000, -0.0000975200000000 ] - [ -0.0007033600000000, 0.0001143800000000, 0.0000942800000000 ] - [ 0.0004441700000000, -0.0006434700000000, 0.0000037100000000 ] - [ -0.0003429100000000, -0.0005881500000000, -0.0000022200000000 ] - [ 0.0006777800000000, -0.0000001900000000, 0.0000118300000000 ] - [ -0.0003369100000000, 0.0005851500000000, -0.0000078700000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003552100000000, 0.0017903800000000, 0.0007838700000000 ] - [ -0.0017281200000000, -0.0005875700000000, 0.0007838700000000 ] - [ 0.0013729100000000, -0.0012028100000000, 0.0007838700000000 ] - [ 0.0009615200000000, 0.0020472400000000, 0.0004275200000000 ] - [ -0.0022537200000000, -0.0001909200000000, 0.0004275200000000 ] - [ 0.0012922000000000, -0.0018563200000000, 0.0004275200000000 ] - [ 0.0012176100000000, -0.0012304800000000, -0.0008072300000000 ] - [ 0.0004568200000000, 0.0016697200000000, -0.0008072300000000 ] - [ -0.0016744300000000, -0.0004392500000000, -0.0008072300000000 ] - [ 0.0021032000000000, -0.0005670400000000, 0.0014707500000000 ] - [ -0.0005605300000000, 0.0021049500000000, 0.0014707500000000 ] - [ -0.0015426700000000, -0.0015379100000000, 0.0014707500000000 ] - [ -0.0003184100000000, -0.0003518100000000, 0.0014216400000000 ] - [ 0.0004638800000000, -0.0000998500000000, 0.0014216400000000 ] - [ -0.0001454700000000, 0.0004516600000000, 0.0014216400000000 ] - [ -0.0003790500000000, 0.0000035800000000, 0.0006199600000000 ] - [ -0.0005365900000000, -0.0011389600000000, -0.0007528000000000 ] - [ -0.0007180700000000, 0.0010341800000000, -0.0007528000000000 ] - [ 0.0012546600000000, 0.0001047800000000, -0.0007528000000000 ] - [ 0.0000810900000000, -0.0011291100000000, 0.0024725500000000 ] - [ -0.0010183800000000, 0.0004943300000000, 0.0024725500000000 ] - [ 0.0009372900000000, 0.0006347800000000, 0.0024725500000000 ] - [ 0.0001926300000000, 0.0003264800000000, 0.0006199600000000 ] - [ 0.0001864200000000, -0.0003300600000000, 0.0006199600000000 ] - [ 0.0001745600000000, 0.0003991800000000, 0.0002348200000000 ] - [ -0.0004329800000000, -0.0000484200000000, 0.0002348200000000 ] - [ 0.0002584200000000, -0.0003507700000000, 0.0002348200000000 ] - [ 0.0006004300000000, -0.0001060500000000, -0.0009888000000000 ] - [ -0.0002083800000000, 0.0005730100000000, -0.0009888000000000 ] - [ -0.0003920500000000, -0.0004669700000000, -0.0009888000000000 ] - [ 0.0004675700000000, -0.0004923500000000, -0.0013065800000000 ] - [ 0.0001926000000000, 0.0006511000000000, -0.0013065800000000 ] - [ -0.0006601700000000, -0.0001587500000000, -0.0013065800000000 ] - [ -0.0001512600000000, -0.0003059700000000, 0.0002519700000000 ] - [ 0.0003406100000000, 0.0000219800000000, 0.0002519700000000 ] - [ -0.0001893400000000, 0.0002839800000000, 0.0002519700000000 ] - [ 0.0002901400000000, -0.0003879100000000, -0.0008523000000000 ] - [ 0.0001908700000000, 0.0004452200000000, -0.0008523000000000 ] - [ -0.0004810100000000, -0.0000573100000000, -0.0008523000000000 ] - [ -0.0001514200000000, 0.0000226300000000, -0.0002554400000000 ] - [ -0.0008111300000000, -0.0005752400000000, -0.0011624200000000 ] - [ -0.0000926100000000, 0.0009900800000000, -0.0011624200000000 ] - [ 0.0009037400000000, -0.0004148400000000, -0.0011624200000000 ] - [ 0.0001222700000000, 0.0000564100000000, -0.0003186300000000 ] - [ -0.0000122800000000, -0.0001341000000000, -0.0003186300000000 ] - [ -0.0001099900000000, 0.0000776800000000, -0.0003186300000000 ] - [ 0.0000953000000000, 0.0001198200000000, -0.0002554400000000 ] - [ 0.0000561100000000, -0.0001424400000000, -0.0002554400000000 ] - [ -0.0000516900000000, 0.0004621600000000, 0.0004214600000000 ] - [ -0.0003744000000000, -0.0002758400000000, 0.0004214600000000 ] - [ 0.0004260900000000, -0.0001863100000000, 0.0004214600000000 ] - [ 0.0005644800000000, -0.0000880400000000, -0.0010261400000000 ] - [ -0.0002060000000000, 0.0005328800000000, -0.0010261400000000 ] - [ -0.0003584900000000, -0.0004448400000000, -0.0010261400000000 ] - [ 0.0004109500000000, -0.0004597700000000, -0.0010060200000000 ] - [ 0.0001927000000000, 0.0005857800000000, -0.0010060200000000 ] - [ -0.0006036500000000, -0.0001260100000000, -0.0010060200000000 ] - [ -0.0002643000000000, -0.0003476600000000, 0.0002417300000000 ] - [ 0.0004332400000000, -0.0000550600000000, 0.0002417300000000 ] - [ -0.0001689300000000, 0.0004027200000000, 0.0002417300000000 ] - [ 0.0003074000000000, -0.0004107500000000, -0.0008948100000000 ] - [ 0.0002020200000000, 0.0004716000000000, -0.0008948100000000 ] - [ -0.0005094200000000, -0.0000608400000000, -0.0008948100000000 ] - [ -0.0002377600000000, 0.0002421200000000, -0.0003437000000000 ] - [ -0.0003080100000000, -0.0004002800000000, -0.0008435500000000 ] - [ -0.0001926500000000, 0.0004668800000000, -0.0008435500000000 ] - [ 0.0005006600000000, -0.0000666000000000, -0.0008435500000000 ] - [ 0.0001415600000000, 0.0000308100000000, -0.0002439100000000 ] - [ -0.0000441000000000, -0.0001380000000000, -0.0002439100000000 ] - [ -0.0000974600000000, 0.0001071900000000, -0.0002439100000000 ] - [ 0.0003285700000000, 0.0000848400000000, -0.0003437000000000 ] - [ -0.0000908100000000, -0.0003269700000000, -0.0003437000000000 ] - [ 0.0003007100000000, -0.0000506300000000, -0.0019255100000000 ] - [ -0.0001065000000000, 0.0002857400000000, -0.0019255100000000 ] - [ -0.0001942000000000, -0.0002351000000000, -0.0019255100000000 ] - [ -0.0069151300000000, -0.0007559900000000, 0.0000172500000000 ] - [ 0.0041122800000000, -0.0056106800000000, 0.0000172500000000 ] - [ 0.0028028600000000, 0.0063666800000000, 0.0000172500000000 ] - [ 0.0002509700000000, 0.0009918200000000, 0.0010495700000000 ] - [ -0.0009844300000000, -0.0002785600000000, 0.0010495700000000 ] - [ 0.0007334500000000, -0.0007132600000000, 0.0010495700000000 ] - [ -0.0009503200000000, -0.0005499100000000, 0.0012605000000000 ] - [ 0.0009513900000000, -0.0005480500000000, 0.0012605000000000 ] - [ -0.0000010700000000, 0.0010979500000000, 0.0012605000000000 ] - [ 0.0002049100000000, 0.0006378500000000, 0.0011518000000000 ] - [ -0.0006548500000000, -0.0001414600000000, 0.0011518000000000 ] - [ 0.0004499400000000, -0.0004963800000000, 0.0011518000000000 ] - [ -0.0008247400000000, -0.0006550400000000, 0.0010238100000000 ] - [ 0.0009796500000000, -0.0003867300000000, 0.0010238100000000 ] - [ -0.0001549100000000, 0.0010417600000000, 0.0010238100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0986886300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0094433600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053800600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003697000000000 ] - [ 0.0131347800000000, 0.0227675900000000, 0.0277096900000000 ] - [ -0.0262847000000000, -0.0000087500000000, 0.0277096900000000 ] - [ 0.0131499300000000, -0.0227588500000000, 0.0277096900000000 ] - [ -0.0025882800000000, -0.0019786900000000, 0.0004483300000000 ] - [ 0.0030077300000000, -0.0012521700000000, 0.0004483300000000 ] - [ -0.0004194500000000, 0.0032308600000000, 0.0004483300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011374200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016976800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015552800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003751000000000 ] - [ 0.0002930700000000, 0.0006215400000000, -0.0001105600000000 ] - [ -0.0006848100000000, -0.0000569600000000, -0.0001105600000000 ] - [ 0.0003917300000000, -0.0005645800000000, -0.0001105600000000 ] - [ -0.0003010700000000, -0.0002616000000000, -0.0000162900000000 ] - [ 0.0003770900000000, -0.0001299300000000, -0.0000162900000000 ] - [ -0.0000760200000000, 0.0003915300000000, -0.0000162900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011390000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016646500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017291100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011397900000000 ] - [ 0.0003262500000000, 0.0005773000000000, -0.0000989800000000 ] - [ -0.0006630800000000, -0.0000061100000000, -0.0000989800000000 ] - [ 0.0003368300000000, -0.0005711900000000, -0.0000989800000000 ] - [ -0.0003916200000000, -0.0005467200000000, -0.0001143400000000 ] - [ 0.0006692800000000, -0.0000657900000000, -0.0001143400000000 ] - [ -0.0002776600000000, 0.0006125100000000, -0.0001143400000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006145200000000, -0.0009311600000000, 0.0004495900000000 ] - [ 0.0011136700000000, -0.0000666100000000, 0.0004495900000000 ] - [ -0.0004991500000000, 0.0009977700000000, 0.0004495900000000 ] - [ -0.0001070800000000, -0.0018430000000000, -0.0016680500000000 ] - [ 0.0016496200000000, 0.0008287700000000, -0.0016680500000000 ] - [ -0.0015425500000000, 0.0010142300000000, -0.0016680500000000 ] - [ -0.0009702100000000, 0.0003712400000000, -0.0004293600000000 ] - [ 0.0001636100000000, -0.0010258500000000, -0.0004293600000000 ] - [ 0.0008066100000000, 0.0006546100000000, -0.0004293600000000 ] - [ -0.0029750700000000, 0.0003104100000000, -0.0002899400000000 ] - [ 0.0012187100000000, -0.0027316900000000, -0.0002899400000000 ] - [ 0.0017563600000000, 0.0024212800000000, -0.0002899400000000 ] - [ 0.0007159000000000, -0.0001578400000000, -0.0020227100000000 ] - [ -0.0002212600000000, 0.0006989100000000, -0.0020227100000000 ] - [ -0.0004946400000000, -0.0005410700000000, -0.0020227100000000 ] - [ -0.0002341800000000, 0.0001188100000000, -0.0000393600000000 ] - [ 0.0001290400000000, 0.0006712000000000, 0.0001677800000000 ] - [ 0.0005167600000000, -0.0004473500000000, 0.0001677800000000 ] - [ -0.0006457900000000, -0.0002238500000000, 0.0001677800000000 ] - [ 0.0005492100000000, 0.0012252500000000, -0.0019036100000000 ] - [ 0.0007864900000000, -0.0010882500000000, -0.0019036100000000 ] - [ -0.0013357000000000, -0.0001370000000000, -0.0019036100000000 ] - [ 0.0002199800000000, 0.0001434000000000, -0.0000393600000000 ] - [ 0.0000141900000000, -0.0002622100000000, -0.0000393600000000 ] - [ -0.0004190900000000, 0.0004442300000000, 0.0009987100000000 ] - [ -0.0001751700000000, -0.0005850600000000, 0.0009987100000000 ] - [ 0.0005942600000000, 0.0001408300000000, 0.0009987100000000 ] - [ 0.0002755800000000, 0.0003161700000000, -0.0002455300000000 ] - [ -0.0004116000000000, 0.0000805800000000, -0.0002455300000000 ] - [ 0.0001360200000000, -0.0003967500000000, -0.0002455300000000 ] - [ -0.0002484400000000, -0.0003428000000000, 0.0000798200000000 ] - [ 0.0004210900000000, -0.0000437500000000, 0.0000798200000000 ] - [ -0.0001726500000000, 0.0003865500000000, 0.0000798200000000 ] - [ -0.0006882300000000, 0.0000870600000000, 0.0009834000000000 ] - [ 0.0002687200000000, -0.0006395600000000, 0.0009834000000000 ] - [ 0.0004195100000000, 0.0005524900000000, 0.0009834000000000 ] - [ 0.0001207000000000, -0.0000838700000000, 0.0002701400000000 ] - [ 0.0000122900000000, 0.0001464600000000, 0.0002701400000000 ] - [ -0.0001329800000000, -0.0000625900000000, 0.0002701400000000 ] - [ -0.0004854200000000, 0.0000687300000000, 0.0008485300000000 ] - [ 0.0003950600000000, 0.0000223100000000, 0.0005781700000000 ] - [ -0.0001782100000000, -0.0003532900000000, 0.0005781700000000 ] - [ -0.0002168500000000, 0.0003309700000000, 0.0005781700000000 ] - [ 0.0005672400000000, 0.0000289300000000, 0.0009101300000000 ] - [ -0.0002585700000000, -0.0005057000000000, 0.0009101300000000 ] - [ -0.0003086700000000, 0.0004767800000000, 0.0009101300000000 ] - [ 0.0003022300000000, 0.0003860300000000, 0.0008485300000000 ] - [ 0.0001831900000000, -0.0004547500000000, 0.0008485300000000 ] - [ -0.0001764400000000, 0.0003758000000000, 0.0008139700000000 ] - [ -0.0002372300000000, -0.0003407000000000, 0.0008139700000000 ] - [ 0.0004136700000000, -0.0000351000000000, 0.0008139700000000 ] - [ 0.0002751700000000, 0.0003111100000000, -0.0002055100000000 ] - [ -0.0004070200000000, 0.0000827500000000, -0.0002055100000000 ] - [ 0.0001318400000000, -0.0003938600000000, -0.0002055100000000 ] - [ -0.0001710200000000, -0.0003825900000000, -0.0002227000000000 ] - [ 0.0004168400000000, 0.0000431800000000, -0.0002227000000000 ] - [ -0.0002458200000000, 0.0003394000000000, -0.0002227000000000 ] - [ -0.0006134000000000, 0.0001404500000000, 0.0009978900000000 ] - [ 0.0001850700000000, -0.0006014500000000, 0.0009978900000000 ] - [ 0.0004283400000000, 0.0004610000000000, 0.0009978900000000 ] - [ 0.0001091900000000, -0.0001423400000000, 0.0003098300000000 ] - [ 0.0000686800000000, 0.0001657400000000, 0.0003098300000000 ] - [ -0.0001778700000000, -0.0000233900000000, 0.0003098300000000 ] - [ -0.0004510000000000, -0.0001596100000000, 0.0009373900000000 ] - [ -0.0000882700000000, -0.0001037300000000, 0.0002587700000000 ] - [ -0.0000457000000000, 0.0001283000000000, 0.0002587700000000 ] - [ 0.0001339600000000, -0.0000245800000000, 0.0002587700000000 ] - [ 0.0004753400000000, 0.0000889500000000, 0.0008338800000000 ] - [ -0.0001606400000000, -0.0004561300000000, 0.0008338800000000 ] - [ -0.0003147000000000, 0.0003671800000000, 0.0008338800000000 ] - [ 0.0000872700000000, 0.0004703900000000, 0.0009373900000000 ] - [ 0.0003637300000000, -0.0003107700000000, 0.0009373900000000 ] - [ 0.0005885700000000, 0.0017783400000000, 0.0019322000000000 ] - [ -0.0018343700000000, -0.0003794500000000, 0.0019322000000000 ] - [ 0.0012458000000000, -0.0013988900000000, 0.0019322000000000 ] - [ 0.0060874400000000, -0.0009643800000000, 0.0000028600000000 ] - [ -0.0022085400000000, 0.0057540700000000, 0.0000028600000000 ] - [ -0.0038789000000000, -0.0047896900000000, 0.0000028600000000 ] - [ 0.0007961000000000, 0.0006418600000000, -0.0010468300000000 ] - [ -0.0009539200000000, 0.0003685100000000, -0.0010468300000000 ] - [ 0.0001578200000000, -0.0010103800000000, -0.0010468300000000 ] - [ 0.0000940900000000, -0.0009487700000000, -0.0012676600000000 ] - [ 0.0007746100000000, 0.0005558600000000, -0.0012676600000000 ] - [ -0.0008687000000000, 0.0003929000000000, -0.0012676600000000 ] - [ 0.0006580000000000, 0.0008565000000000, -0.0011601500000000 ] - [ -0.0010707500000000, 0.0001415900000000, -0.0011601500000000 ] - [ 0.0004127500000000, -0.0009980900000000, -0.0011601500000000 ] - [ -0.0002184600000000, -0.0009807600000000, -0.0010405700000000 ] - [ 0.0009585900000000, 0.0003011800000000, -0.0010405700000000 ] - [ -0.0007401300000000, 0.0006795700000000, -0.0010405700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0960242800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088175800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059890400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009437600000000 ] - [ -0.0121467800000000, -0.0210424200000000, -0.0269716500000000 ] - [ 0.0242966600000000, 0.0000017900000000, -0.0269716500000000 ] - [ -0.0121498800000000, 0.0210406300000000, -0.0269716500000000 ] - [ 0.0019236600000000, 0.0008088400000000, -0.0004516400000000 ] - [ -0.0016623000000000, 0.0012615200000000, -0.0004516400000000 ] - [ -0.0002613600000000, -0.0020703600000000, -0.0004516400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017154300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011398900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009985800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009379700000000 ] - [ 0.0003872900000000, 0.0005503700000000, 0.0001106600000000 ] - [ -0.0006702800000000, 0.0000602200000000, 0.0001106600000000 ] - [ 0.0002829900000000, -0.0006105900000000, 0.0001106600000000 ] - [ -0.0003753800000000, -0.0009145200000000, 0.0000162300000000 ] - [ 0.0009796900000000, 0.0001321700000000, 0.0000162300000000 ] - [ -0.0006043000000000, 0.0007823500000000, 0.0000162300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017138400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011086400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011702200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017167200000000 ] - [ 0.0003503800000000, 0.0005945300000000, 0.0000993300000000 ] - [ -0.0006900700000000, 0.0000061700000000, 0.0000993300000000 ] - [ 0.0003396900000000, -0.0006007000000000, 0.0000993300000000 ] - [ -0.0002881300000000, -0.0006257100000000, 0.0001157600000000 ] - [ 0.0006859500000000, 0.0000633300000000, 0.0001157600000000 ] - [ -0.0003978100000000, 0.0005623800000000, 0.0001157600000000 ]- atom: 95 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005702900000000, 0.0010130200000000, 0.0003260000000000 ] - [ 0.0003423600000000, 0.0015610300000000, 0.0001530300000000 ] - [ 0.0003137400000000, -0.0004922900000000, 0.0008748400000000 ] - [ -0.0012681500000000, -0.0005488600000000, -0.0004718500000000 ] - [ -0.0012178800000000, 0.0041169800000000, -0.0002584300000000 ] - [ -0.0009911500000000, -0.0010507500000000, -0.0008249400000000 ] - [ 0.0002563500000000, -0.0005348100000000, -0.0006590900000000 ] - [ 0.0007422400000000, 0.0005919100000000, -0.0006297900000000 ] - [ -0.0004628800000000, 0.0001302000000000, -0.0005102000000000 ] - [ 0.0000996100000000, -0.0012426500000000, -0.0006624600000000 ] - [ 0.0008049900000000, -0.0002421300000000, 0.0004537800000000 ] - [ 0.0000094700000000, 0.0002078100000000, 0.0007977000000000 ] - [ -0.0002770400000000, -0.0010457800000000, -0.0005958400000000 ] - [ -0.0012839900000000, 0.0009074300000000, 0.0007295200000000 ] - [ -0.0005131500000000, -0.0004621400000000, -0.0007482400000000 ] - [ 0.0001870100000000, -0.0009223800000000, 0.0004316900000000 ] - [ -0.0002065600000000, -0.0002929200000000, -0.0002318300000000 ] - [ -0.0002284100000000, 0.0003045400000000, -0.0006508300000000 ] - [ 0.0004646700000000, 0.0000679100000000, -0.0004234000000000 ] - [ 0.0003861800000000, 0.0001471400000000, 0.0007604800000000 ] - [ 0.0002402000000000, 0.0003289100000000, -0.0009348200000000 ] - [ 0.0005134000000000, 0.0003865700000000, 0.0002380000000000 ] - [ 0.0002473700000000, 0.0000450300000000, 0.0007116800000000 ] - [ -0.0009003500000000, 0.0004845800000000, -0.0006683100000000 ] - [ -0.0001383900000000, 0.0004537900000000, 0.0006200000000000 ] - [ -0.0003116200000000, -0.0003504400000000, 0.0006317900000000 ] - [ 0.0004470500000000, -0.0000964800000000, 0.0006282400000000 ] - [ 0.0004784600000000, 0.0001109900000000, -0.0006117800000000 ] - [ -0.0003240600000000, 0.0003330000000000, -0.0005901300000000 ] - [ -0.0001541400000000, -0.0004600700000000, -0.0006186900000000 ] - [ 0.0003583600000000, -0.0006062300000000, -0.0010683200000000 ] - [ 0.0009545800000000, -0.0006467200000000, 0.0006042200000000 ] - [ 0.0002372600000000, 0.0003464200000000, -0.0003413000000000 ] - [ -0.0006867400000000, -0.0002231400000000, 0.0006653900000000 ] - [ 0.0003232400000000, -0.0005064400000000, 0.0006829700000000 ] - [ 0.0001718600000000, 0.0003375100000000, 0.0003960600000000 ] - [ 0.0002398000000000, -0.0001953100000000, -0.0002397500000000 ] - [ 0.0001049100000000, 0.0002914200000000, -0.0002977900000000 ] - [ -0.0002942500000000, -0.0000399000000000, -0.0002946900000000 ] - [ -0.0003197100000000, 0.0000358600000000, 0.0003588000000000 ] - [ 0.0003867600000000, -0.0003960300000000, -0.0008444500000000 ] - [ -0.0005981600000000, -0.0000816600000000, -0.0003277100000000 ] - [ -0.0001962200000000, -0.0000892800000000, 0.0005513100000000 ] - [ 0.0003816800000000, 0.0000679000000000, 0.0000355600000000 ] - [ -0.0002761700000000, -0.0003909200000000, 0.0004307300000000 ] - [ -0.0001972200000000, 0.0002798400000000, 0.0004917600000000 ] - [ 0.0001851200000000, 0.0002557500000000, 0.0003318000000000 ] - [ 0.0001293200000000, -0.0002925000000000, 0.0003384000000000 ] - [ -0.0001796200000000, 0.0004308200000000, 0.0006526500000000 ] - [ -0.0003118800000000, -0.0003941800000000, 0.0006585900000000 ] - [ 0.0005047200000000, -0.0000219600000000, 0.0007005300000000 ] - [ 0.0004134600000000, 0.0001118400000000, -0.0006032900000000 ] - [ -0.0003267600000000, 0.0003116400000000, -0.0005970700000000 ] - [ -0.0001019600000000, -0.0004265800000000, -0.0006026300000000 ] - [ 0.0001232000000000, -0.0004362700000000, -0.0005945400000000 ] - [ 0.0003223000000000, 0.0003280400000000, -0.0005952900000000 ] - [ -0.0004384100000000, 0.0001127400000000, -0.0005924700000000 ] - [ -0.0004644400000000, -0.0000944600000000, 0.0006266500000000 ] - [ 0.0003115400000000, -0.0003553900000000, 0.0006257200000000 ] - [ 0.0001501000000000, 0.0004548900000000, 0.0006268600000000 ] - [ 0.0001878000000000, -0.0002610500000000, -0.0002823800000000 ] - [ 0.0001356300000000, 0.0002986100000000, -0.0003079100000000 ] - [ -0.0003188000000000, -0.0000341400000000, -0.0002894500000000 ] - [ -0.0003731500000000, 0.0000484000000000, 0.0003796900000000 ] - [ -0.0001820200000000, -0.0002453100000000, -0.0002892600000000 ] - [ -0.0001215300000000, 0.0002789200000000, -0.0002882800000000 ] - [ 0.0003033800000000, -0.0000343900000000, -0.0002939800000000 ] - [ 0.0003068000000000, 0.0000483800000000, 0.0003335300000000 ] - [ -0.0001117400000000, -0.0002888500000000, 0.0003351000000000 ] - [ -0.0001942100000000, 0.0002406000000000, 0.0003358700000000 ] - [ 0.0002281300000000, 0.0002752900000000, 0.0003188600000000 ] - [ 0.0000862300000000, -0.0003628800000000, 0.0002999000000000 ] - [ 0.0026063500000000, 0.0037087800000000, -0.0000445800000000 ] - [ 0.0030859100000000, -0.0076667500000000, 0.0010999400000000 ] - [ 0.0034216700000000, -0.0007275200000000, 0.0003322900000000 ] - [ -0.0014255600000000, -0.0010865200000000, 0.0001362300000000 ] - [ -0.0001363400000000, -0.0002293400000000, 0.0011471600000000 ] - [ -0.0003790400000000, 0.0011275600000000, -0.0004386900000000 ] - [ 0.0004985800000000, 0.0007396600000000, -0.0000811600000000 ] - [ -0.0009778100000000, 0.0000574800000000, -0.0000361300000000 ] - [ 0.0004703400000000, -0.0008582100000000, -0.0000386500000000 ] - [ -0.0000436500000000, -0.0000128600000000, -0.0007302300000000 ] - [ 0.0014911100000000, 0.0007106800000000, -0.0002080700000000 ] - [ -0.0013795500000000, 0.0011677400000000, 0.0010790300000000 ] - [ 0.0005044700000000, 0.0007518100000000, -0.0000730700000000 ] - [ -0.0007806000000000, 0.0000464500000000, -0.0000067800000000 ] - [ 0.0003318700000000, -0.0007511200000000, -0.0000251700000000 ] - [ -0.0005216000000000, -0.0008187700000000, -0.0000466700000000 ] - [ 0.0009682100000000, -0.0000338700000000, -0.0000471900000000 ] - [ -0.0004705900000000, 0.0008571500000000, -0.0000500100000000 ] - [ 0.0043559800000000, 0.0083423700000000, 0.0123299700000000 ] - [ 0.0042984900000000, 0.0082228900000000, -0.0123385100000000 ] - [ 0.0017984600000000, 0.0012419500000000, -0.0019882800000000 ] - [ -0.0001227600000000, 0.0000480100000000, -0.0005471400000000 ] - [ -0.0353263900000000, -0.0251043800000000, 0.0003727600000000 ] - [ 0.0182096700000000, 0.0116602600000000, 0.0001106800000000 ] - [ 0.0018555700000000, -0.0022284500000000, 0.0001764000000000 ] - [ -0.0007900400000000, -0.0010456800000000, -0.0001330200000000 ] - [ 0.0015137300000000, -0.0000534100000000, 0.0007567400000000 ] - [ -0.0004575000000000, 0.0011871700000000, 0.0000690700000000 ] - [ 0.0001090200000000, 0.0000656400000000, -0.0002938700000000 ] - [ -0.0000005200000000, 0.0000012900000000, 0.0002258000000000 ] - [ -0.0000563600000000, -0.0000215500000000, 0.0003163500000000 ] - [ -0.0010431200000000, -0.0006673200000000, -0.0002031400000000 ] - [ 0.0003481600000000, 0.0006093400000000, -0.0000242500000000 ] - [ -0.0006781600000000, -0.0000010100000000, 0.0000230700000000 ] - [ 0.0003325400000000, -0.0005947700000000, -0.0000048100000000 ] - [ -0.0005884600000000, -0.0009255500000000, -0.0002744100000000 ] - [ 0.0008537500000000, 0.0003284900000000, 0.0001404300000000 ] - [ -0.0004522900000000, 0.0004233900000000, 0.0001630600000000 ] - [ 0.0000017300000000, 0.0000049300000000, -0.0003273500000000 ] - [ -0.0001046100000000, -0.0000376300000000, 0.0002809100000000 ] - [ 0.0000020100000000, 0.0000003900000000, 0.0002292000000000 ] - [ -0.0000019000000000, -0.0000007900000000, -0.0003414800000000 ] - [ 0.0003464000000000, 0.0005367700000000, -0.0000241700000000 ] - [ -0.0006638900000000, 0.0000191500000000, 0.0000235300000000 ] - [ 0.0003183700000000, -0.0005699100000000, 0.0000044200000000 ] - [ -0.0003331700000000, -0.0005854500000000, 0.0000038200000000 ] - [ 0.0006711200000000, -0.0000018400000000, 0.0000051900000000 ] - [ -0.0003384200000000, 0.0005828700000000, 0.0000043000000000 ]- atom: 95 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008507500000000, -0.0001667700000000, 0.0009158200000000 ] - [ -0.0009927200000000, -0.0022310700000000, 0.0010833800000000 ] - [ 0.0005629800000000, 0.0003067300000000, 0.0003619600000000 ] - [ 0.0021634200000000, 0.0007638300000000, -0.0007609600000000 ] - [ 0.0006657500000000, -0.0033935500000000, -0.0009795700000000 ] - [ 0.0007397000000000, 0.0001573300000000, -0.0004091200000000 ] - [ 0.0000090100000000, -0.0003697500000000, -0.0005783700000000 ] - [ -0.0000791600000000, 0.0001020100000000, -0.0006116100000000 ] - [ -0.0004569900000000, 0.0000910600000000, -0.0007274400000000 ] - [ -0.0009909500000000, 0.0010180800000000, 0.0018968300000000 ] - [ -0.0001639800000000, -0.0004158500000000, 0.0007728500000000 ] - [ 0.0002372400000000, 0.0006933100000000, 0.0004335600000000 ] - [ 0.0006743500000000, 0.0005288200000000, -0.0000453900000000 ] - [ 0.0015057000000000, -0.0003011500000000, -0.0013504100000000 ] - [ -0.0001287700000000, 0.0003909400000000, 0.0001256700000000 ] - [ -0.0007939000000000, 0.0010265200000000, 0.0002060400000000 ] - [ -0.0001896700000000, -0.0001971200000000, -0.0003973200000000 ] - [ 0.0000028700000000, 0.0002851800000000, 0.0000249400000000 ] - [ 0.0001570600000000, -0.0001678000000000, -0.0002082000000000 ] - [ 0.0002498100000000, -0.0000786300000000, -0.0001402400000000 ] - [ -0.0005048600000000, -0.0009209800000000, 0.0015694700000000 ] - [ -0.0008946300000000, 0.0001337300000000, 0.0003962200000000 ] - [ 0.0001463500000000, 0.0004439800000000, -0.0000924300000000 ] - [ 0.0010924900000000, -0.0010602800000000, 0.0012837300000000 ] - [ -0.0001129000000000, 0.0004308000000000, 0.0006121700000000 ] - [ -0.0003401500000000, -0.0003185100000000, 0.0006042200000000 ] - [ 0.0004430900000000, -0.0001272300000000, 0.0006033200000000 ] - [ 0.0004394900000000, 0.0001124400000000, -0.0006261900000000 ] - [ -0.0003247400000000, 0.0003493200000000, -0.0006468900000000 ] - [ -0.0001143200000000, -0.0004586200000000, -0.0006224000000000 ] - [ -0.0001277600000000, -0.0002707200000000, -0.0001612500000000 ] - [ -0.0003029700000000, 0.0013007900000000, -0.0018445100000000 ] - [ -0.0011058200000000, -0.0001131000000000, -0.0008890900000000 ] - [ -0.0001954900000000, -0.0000108000000000, 0.0005688100000000 ] - [ 0.0003153700000000, -0.0001336500000000, 0.0005510900000000 ] - [ 0.0000657800000000, 0.0005500500000000, 0.0008413600000000 ] - [ 0.0001582900000000, -0.0002925800000000, -0.0003927100000000 ] - [ 0.0001198100000000, 0.0002955000000000, -0.0003290700000000 ] - [ -0.0003275300000000, -0.0000612300000000, -0.0003293200000000 ] - [ -0.0003226400000000, 0.0000366200000000, 0.0002779600000000 ] - [ -0.0007784200000000, -0.0001742300000000, 0.0002198900000000 ] - [ 0.0003105900000000, 0.0007117400000000, -0.0002923800000000 ] - [ 0.0008923100000000, 0.0000280400000000, -0.0011914900000000 ] - [ 0.0003121000000000, -0.0000010900000000, 0.0005884700000000 ] - [ -0.0000127400000000, -0.0002420800000000, 0.0001964200000000 ] - [ -0.0002061800000000, 0.0002898900000000, 0.0001429100000000 ] - [ 0.0001963100000000, 0.0002642200000000, 0.0002979300000000 ] - [ 0.0001300400000000, -0.0003001200000000, 0.0002917300000000 ] - [ -0.0000576100000000, 0.0004469200000000, 0.0005822100000000 ] - [ -0.0003413700000000, -0.0002586300000000, 0.0005806000000000 ] - [ 0.0003720300000000, -0.0002111600000000, 0.0005349700000000 ] - [ 0.0004638000000000, 0.0001239000000000, -0.0006315900000000 ] - [ -0.0003134200000000, 0.0003304000000000, -0.0006369700000000 ] - [ -0.0001360000000000, -0.0004656100000000, -0.0006363900000000 ] - [ 0.0001255700000000, -0.0004455400000000, -0.0006368800000000 ] - [ 0.0003297700000000, 0.0003402600000000, -0.0006413100000000 ] - [ -0.0004520200000000, 0.0001115700000000, -0.0006400300000000 ] - [ -0.0004494100000000, -0.0001286400000000, 0.0006117300000000 ] - [ 0.0003386900000000, -0.0003300800000000, 0.0006129900000000 ] - [ 0.0001172200000000, 0.0004634100000000, 0.0006160800000000 ] - [ 0.0002158200000000, -0.0003059900000000, -0.0003503700000000 ] - [ 0.0001555300000000, 0.0003353400000000, -0.0003202100000000 ] - [ -0.0003755900000000, -0.0000313600000000, -0.0003393100000000 ] - [ -0.0003212900000000, 0.0000175200000000, 0.0002545800000000 ] - [ -0.0002011800000000, -0.0002748700000000, -0.0003388600000000 ] - [ -0.0001375100000000, 0.0003137900000000, -0.0003409800000000 ] - [ 0.0003380000000000, -0.0000381300000000, -0.0003393200000000 ] - [ 0.0003158800000000, 0.0000517700000000, 0.0002926400000000 ] - [ -0.0001124000000000, -0.0002999900000000, 0.0002922400000000 ] - [ -0.0002043200000000, 0.0002470800000000, 0.0002950500000000 ] - [ 0.0001755700000000, 0.0002928300000000, 0.0003098700000000 ] - [ 0.0002054400000000, -0.0002719000000000, 0.0003294100000000 ] - [ -0.0017486200000000, -0.0019262400000000, 0.0000393500000000 ] - [ -0.0049470000000000, 0.0074817800000000, -0.0010964300000000 ] - [ -0.0023713800000000, -0.0008877200000000, -0.0003347900000000 ] - [ 0.0005470000000000, -0.0006485500000000, -0.0001277200000000 ] - [ 0.0020924600000000, 0.0002899400000000, -0.0011331300000000 ] - [ -0.0006615000000000, 0.0005012500000000, 0.0004537700000000 ] - [ 0.0005650200000000, 0.0008879000000000, 0.0000905800000000 ] - [ -0.0009566100000000, 0.0000332900000000, 0.0000406200000000 ] - [ 0.0004464500000000, -0.0008625100000000, 0.0000510200000000 ] - [ -0.0008286200000000, -0.0015122000000000, 0.0007338600000000 ] - [ 0.0002193900000000, -0.0007116400000000, 0.0002083600000000 ] - [ 0.0005134500000000, 0.0003236100000000, -0.0010800800000000 ] - [ 0.0003711700000000, 0.0007643400000000, 0.0000720300000000 ] - [ -0.0009351900000000, -0.0000453600000000, 0.0000000100000000 ] - [ 0.0005251800000000, -0.0007333200000000, 0.0000293700000000 ] - [ -0.0005418900000000, -0.0008091100000000, 0.0000353400000000 ] - [ 0.0009666600000000, -0.0000563700000000, 0.0000410800000000 ] - [ -0.0004470900000000, 0.0008639700000000, 0.0000355200000000 ] - [ -0.0042805400000000, -0.0083906000000000, -0.0129488300000000 ] - [ -0.0042370600000000, -0.0082753000000000, 0.0129584900000000 ] - [ -0.0017873000000000, -0.0012268000000000, 0.0025239900000000 ] - [ 0.0001224400000000, -0.0000473500000000, -0.0000188400000000 ] - [ 0.0362804900000000, 0.0266127200000000, -0.0003695600000000 ] - [ -0.0200348000000000, -0.0120395300000000, -0.0001068100000000 ] - [ -0.0012100900000000, 0.0011600900000000, -0.0001781900000000 ] - [ 0.0001125900000000, -0.0001325000000000, 0.0001322100000000 ] - [ -0.0001563500000000, 0.0000492700000000, -0.0007511800000000 ] - [ -0.0002292500000000, -0.0000119500000000, -0.0000647800000000 ] - [ -0.0001086800000000, -0.0000657400000000, -0.0002698000000000 ] - [ 0.0000010900000000, -0.0000018000000000, 0.0003346900000000 ] - [ 0.0000567200000000, 0.0000208800000000, 0.0002422300000000 ] - [ 0.0010503700000000, 0.0006658100000000, -0.0003610900000000 ] - [ 0.0003313700000000, 0.0005615400000000, 0.0000239700000000 ] - [ -0.0006738700000000, 0.0000056000000000, -0.0000239800000000 ] - [ 0.0003419400000000, -0.0005759400000000, 0.0000041300000000 ] - [ -0.0000879600000000, -0.0002445700000000, 0.0002761300000000 ] - [ 0.0004979100000000, -0.0003275500000000, -0.0001415900000000 ] - [ -0.0002238500000000, 0.0007419200000000, -0.0001614200000000 ] - [ -0.0000021000000000, -0.0000050300000000, -0.0002330400000000 ] - [ 0.0001055000000000, 0.0000376400000000, 0.0002783700000000 ] - [ -0.0000020500000000, -0.0000001900000000, 0.0003327300000000 ] - [ 0.0000012800000000, 0.0000013300000000, -0.0002213000000000 ] - [ 0.0003296500000000, 0.0006330800000000, 0.0000244000000000 ] - [ -0.0006849500000000, -0.0000174300000000, -0.0000244600000000 ] - [ 0.0003572000000000, -0.0005970900000000, -0.0000046800000000 ] - [ -0.0003463100000000, -0.0005855500000000, -0.0000034900000000 ] - [ 0.0006804900000000, -0.0000024300000000, -0.0000040900000000 ] - [ -0.0003358000000000, 0.0005874700000000, -0.0000035300000000 ]- atom: 95 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000321300000000, 0.0001574000000000, 0.0009507900000000 ] - [ -0.0004876000000000, -0.0004665500000000, 0.0006943400000000 ] - [ 0.0010354000000000, -0.0001272600000000, 0.0008206700000000 ] - [ 0.0007112900000000, 0.0001815400000000, -0.0002960300000000 ] - [ 0.0000196700000000, -0.0002186800000000, -0.0004277700000000 ] - [ -0.0000762400000000, -0.0002287100000000, -0.0005587400000000 ] - [ -0.0001595900000000, -0.0002780900000000, -0.0005986200000000 ] - [ 0.0004395900000000, 0.0004843200000000, -0.0007864700000000 ] - [ -0.0001746900000000, 0.0000810400000000, -0.0005039000000000 ] - [ -0.0018027500000000, 0.0011461600000000, 0.0020480300000000 ] - [ 0.0003111400000000, -0.0005364500000000, 0.0007133500000000 ] - [ 0.0008152900000000, -0.0001163300000000, 0.0011211900000000 ] - [ 0.0014845800000000, 0.0011929900000000, 0.0019199900000000 ] - [ 0.0007604600000000, 0.0002345300000000, -0.0004415200000000 ] - [ -0.0004604300000000, 0.0004155200000000, -0.0002546800000000 ] - [ -0.0009313300000000, -0.0017648500000000, 0.0025504800000000 ] - [ -0.0001591000000000, -0.0001509100000000, -0.0000798300000000 ] - [ -0.0001406100000000, 0.0003149600000000, -0.0004997800000000 ] - [ 0.0001518300000000, -0.0001516700000000, -0.0002604900000000 ] - [ 0.0014007800000000, 0.0008371500000000, 0.0011134800000000 ] - [ 0.0001584600000000, -0.0009528700000000, 0.0000694900000000 ] - [ -0.0001225600000000, 0.0000210400000000, -0.0002770900000000 ] - [ 0.0005807200000000, -0.0002604200000000, 0.0001566100000000 ] - [ -0.0003488000000000, -0.0004256200000000, 0.0003425800000000 ] - [ -0.0001312600000000, 0.0004383400000000, 0.0006440600000000 ] - [ -0.0003007300000000, -0.0003230500000000, 0.0006505200000000 ] - [ 0.0004484100000000, -0.0001037100000000, 0.0006708900000000 ] - [ 0.0004384000000000, 0.0001290900000000, -0.0006142400000000 ] - [ -0.0003086800000000, 0.0003139700000000, -0.0006118800000000 ] - [ -0.0001381900000000, -0.0004741100000000, -0.0006198500000000 ] - [ -0.0016931500000000, 0.0001350500000000, 0.0008131900000000 ] - [ 0.0011571500000000, -0.0000350300000000, -0.0001200600000000 ] - [ -0.0002231200000000, 0.0002342500000000, -0.0005378700000000 ] - [ -0.0007033500000000, 0.0000409500000000, 0.0006505700000000 ] - [ 0.0004738800000000, -0.0005156800000000, 0.0007449900000000 ] - [ 0.0000261800000000, 0.0002499700000000, 0.0004649400000000 ] - [ 0.0002361800000000, -0.0002149100000000, -0.0002452600000000 ] - [ 0.0001135000000000, 0.0003044900000000, -0.0002810600000000 ] - [ -0.0003061400000000, -0.0001113500000000, -0.0001811000000000 ] - [ -0.0003406200000000, 0.0000483000000000, 0.0003509100000000 ] - [ 0.0004905200000000, -0.0002042500000000, -0.0005406600000000 ] - [ -0.0002898600000000, -0.0009947700000000, 0.0005106500000000 ] - [ 0.0005987600000000, 0.0000132700000000, -0.0008766800000000 ] - [ 0.0003281900000000, 0.0000690500000000, 0.0000907000000000 ] - [ -0.0001960900000000, -0.0004231600000000, 0.0005149000000000 ] - [ -0.0002187800000000, 0.0004764800000000, 0.0003400800000000 ] - [ 0.0002105900000000, 0.0002760600000000, 0.0003707200000000 ] - [ 0.0001271000000000, -0.0003194100000000, 0.0003311200000000 ] - [ -0.0001174700000000, 0.0004213100000000, 0.0006353200000000 ] - [ -0.0003042300000000, -0.0002769900000000, 0.0006336600000000 ] - [ 0.0004318000000000, -0.0001253600000000, 0.0006371300000000 ] - [ 0.0004043500000000, 0.0001338800000000, -0.0006025600000000 ] - [ -0.0003136500000000, 0.0002765300000000, -0.0005743900000000 ] - [ -0.0000897200000000, -0.0004452500000000, -0.0006007100000000 ] - [ 0.0000899700000000, -0.0004244600000000, -0.0005941900000000 ] - [ 0.0003290700000000, 0.0002942900000000, -0.0005951300000000 ] - [ -0.0004120200000000, 0.0001353600000000, -0.0005901800000000 ] - [ -0.0004518300000000, -0.0000982800000000, 0.0006536200000000 ] - [ 0.0003087900000000, -0.0003449100000000, 0.0006575600000000 ] - [ 0.0001435100000000, 0.0004480700000000, 0.0006574300000000 ] - [ 0.0002065400000000, -0.0002774400000000, -0.0002530400000000 ] - [ 0.0001316700000000, 0.0003160800000000, -0.0002263400000000 ] - [ -0.0003445700000000, -0.0000392000000000, -0.0002658300000000 ] - [ -0.0003697100000000, 0.0000060300000000, 0.0003561800000000 ] - [ -0.0001958700000000, -0.0002518300000000, -0.0002582400000000 ] - [ -0.0001205200000000, 0.0002949300000000, -0.0002560400000000 ] - [ 0.0003143200000000, -0.0000461200000000, -0.0002575100000000 ] - [ 0.0003322300000000, 0.0000637700000000, 0.0003397200000000 ] - [ -0.0001112600000000, -0.0003188700000000, 0.0003369000000000 ] - [ -0.0002200000000000, 0.0002564700000000, 0.0003418400000000 ] - [ 0.0002182500000000, 0.0002823700000000, 0.0003157500000000 ] - [ 0.0001899200000000, -0.0003145200000000, 0.0004125200000000 ] - [ 0.0002705900000000, 0.0009597200000000, -0.0057467200000000 ] - [ -0.0012488000000000, 0.0008049500000000, 0.0007303500000000 ] - [ -0.0003024500000000, -0.0009974100000000, 0.0007432300000000 ] - [ 0.0011035100000000, -0.0004060800000000, 0.0003448400000000 ] - [ 0.0006414700000000, 0.0000949700000000, 0.0008699600000000 ] - [ -0.0011005200000000, 0.0010329700000000, -0.0008730700000000 ] - [ 0.0005305600000000, 0.0007642100000000, -0.0000803800000000 ] - [ -0.0009961200000000, 0.0000508100000000, -0.0000433700000000 ] - [ 0.0004276600000000, -0.0007986700000000, -0.0001572100000000 ] - [ -0.0000620900000000, -0.0023355900000000, 0.0003374200000000 ] - [ 0.0003889500000000, 0.0003990900000000, -0.0008723100000000 ] - [ -0.0006499300000000, 0.0010093100000000, 0.0008786800000000 ] - [ 0.0004801300000000, 0.0007852400000000, -0.0000853200000000 ] - [ -0.0009287400000000, -0.0000033900000000, -0.0001660400000000 ] - [ 0.0004117100000000, -0.0007229400000000, -0.0000442300000000 ] - [ -0.0005095500000000, -0.0008276900000000, -0.0000865600000000 ] - [ 0.0009684700000000, -0.0000190300000000, -0.0000825400000000 ] - [ -0.0004820600000000, 0.0008483100000000, -0.0000865100000000 ] - [ 0.0081231200000000, 0.0153121600000000, 0.0266909300000000 ] - [ -0.0095454900000000, -0.0152917800000000, 0.0279907900000000 ] - [ -0.0006292100000000, 0.0000139000000000, 0.0007350500000000 ] - [ 0.0000443100000000, 0.0000454600000000, -0.0002990000000000 ] - [ 0.0010322000000000, 0.0009326400000000, -0.0545941200000000 ] - [ -0.0007297400000000, 0.0001724500000000, -0.0034496100000000 ] - [ 0.0001623000000000, -0.0005908500000000, -0.0034433200000000 ] - [ -0.0004683500000000, -0.0003468000000000, 0.0001287300000000 ] - [ 0.0007477000000000, 0.0001198700000000, -0.0000652800000000 ] - [ -0.0005002400000000, -0.0001902700000000, -0.0000644600000000 ] - [ 0.0000984000000000, 0.0000527400000000, -0.0003817500000000 ] - [ 0.0000028900000000, 0.0000008700000000, 0.0001713100000000 ] - [ -0.0000170600000000, -0.0000599300000000, 0.0002643200000000 ] - [ -0.0003311100000000, 0.0005347500000000, 0.0001656200000000 ] - [ 0.0003156800000000, 0.0005999400000000, -0.0000067800000000 ] - [ -0.0006574500000000, 0.0000184900000000, 0.0000290900000000 ] - [ 0.0003420100000000, -0.0006160300000000, -0.0000040200000000 ] - [ -0.0006153000000000, -0.0005903500000000, 0.0001288600000000 ] - [ 0.0012678000000000, 0.0005311800000000, -0.0000628200000000 ] - [ -0.0004051000000000, 0.0004577100000000, -0.0000618400000000 ] - [ 0.0000001600000000, -0.0000028900000000, -0.0003914900000000 ] - [ 0.0000034500000000, -0.0001102500000000, 0.0001811400000000 ] - [ 0.0000026300000000, 0.0000113800000000, 0.0001673400000000 ] - [ -0.0000088000000000, -0.0000077700000000, -0.0003971200000000 ] - [ 0.0003143500000000, 0.0005997600000000, -0.0000062400000000 ] - [ -0.0006469000000000, 0.0000118300000000, -0.0000039200000000 ] - [ 0.0003337300000000, -0.0006082900000000, 0.0000291600000000 ] - [ -0.0003363600000000, -0.0005879900000000, 0.0000044900000000 ] - [ 0.0006769900000000, 0.0000027900000000, 0.0000128600000000 ] - [ -0.0003412400000000, 0.0005825700000000, 0.0000127300000000 ]