# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cd39b744-da75-4688-8166-c5d51672abc7/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 K3Ta3Si2O13 / P-62m (189) / materials id 16855](https://mdr.nims.go.jp/datasets/2e4b40e6-1989-4a4e-abf6-2e741aa01410) ## 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: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.130188009999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.565094000000000, 7.906974750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.807174600000000 ] # c points: - symbol: O # 1 coordinates: [ 0.771423190000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.228576810000000, 0.228576810000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.771423190000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.303976780000000, 0.484951400000000, 0.726697850000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.180974610000000, 0.696023220000000, 0.726697850000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.515048600000000, 0.819025390000000, 0.726697850000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.819025390000000, 0.515048600000000, 0.273302150000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.515048600000000, 0.819025390000000, 0.273302150000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.303976780000000, 0.484951400000000, 0.273302150000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.180974610000000, 0.696023220000000, 0.273302150000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.484951400000000, 0.303976780000000, 0.726697850000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.696023220000000, 0.180974610000000, 0.726697850000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.696023220000000, 0.180974610000000, 0.273302150000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.484951400000000, 0.303976780000000, 0.273302150000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.819025390000000, 0.515048600000000, 0.726697850000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.175177680000000, 0.232664350000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.727327210000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.272672790000000, 0.272672790000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.727327210000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.175177680000000, 0.767335650000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.824822320000000, 0.824822320000000, 0.232664350000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.175177680000000, 0.000000000000000, 0.232664350000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.175177680000000, 0.000000000000000, 0.767335650000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.824822320000000, 0.824822320000000, 0.767335650000000 ] mass: 15.999400 - symbol: Si # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.788923290000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.211076710000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.211076710000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.788923290000000 ] mass: 28.085500 - symbol: K # 31 coordinates: [ 0.599299010000000, 0.599299010000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 32 coordinates: [ 0.400700990000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 33 coordinates: [ 0.000000000000000, 0.393185990000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 34 coordinates: [ 0.606814010000000, 0.606814010000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 35 coordinates: [ 0.000000000000000, 0.400700990000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 36 coordinates: [ 0.393185990000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Ta # 37 coordinates: [ 0.000000000000000, 0.762714610000000, 0.749760560000000 ] mass: 180.947880 - symbol: Ta # 38 coordinates: [ 0.762714610000000, 0.000000000000000, 0.250239440000000 ] mass: 180.947880 - symbol: Ta # 39 coordinates: [ 0.762714610000000, 0.000000000000000, 0.749760560000000 ] mass: 180.947880 - symbol: Ta # 40 coordinates: [ 0.237285390000000, 0.237285390000000, 0.749760560000000 ] mass: 180.947880 - symbol: Ta # 41 coordinates: [ 0.000000000000000, 0.762714610000000, 0.250239440000000 ] mass: 180.947880 - symbol: Ta # 42 coordinates: [ 0.237285390000000, 0.237285390000000, 0.250239440000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.109526769755971, 0.063235309996705, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.126470620131928, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.128087310869159 ] # c*unit_cell: lattice: - [ 9.130188009999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.565094000000000, 7.906974750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.807174600000000 ] # c points: - symbol: O # 1 coordinates: [ 0.771423190000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.228576810000000, 0.228576810000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.771423190000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.303976780000000, 0.484951400000000, 0.726697850000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.180974610000000, 0.696023220000000, 0.726697850000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.515048600000000, 0.819025390000000, 0.726697850000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.819025390000000, 0.515048600000000, 0.273302150000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.515048600000000, 0.819025390000000, 0.273302150000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.303976780000000, 0.484951400000000, 0.273302150000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.180974610000000, 0.696023220000000, 0.273302150000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.484951400000000, 0.303976780000000, 0.726697850000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.696023220000000, 0.180974610000000, 0.726697850000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.696023220000000, 0.180974610000000, 0.273302150000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.484951400000000, 0.303976780000000, 0.273302150000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.819025390000000, 0.515048600000000, 0.726697850000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.175177680000000, 0.232664350000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.727327210000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.272672790000000, 0.272672790000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.727327210000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.175177680000000, 0.767335650000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.824822320000000, 0.824822320000000, 0.232664350000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.175177680000000, 0.000000000000000, 0.232664350000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.175177680000000, 0.000000000000000, 0.767335650000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.824822320000000, 0.824822320000000, 0.767335650000000 ] mass: 15.999400 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.788923290000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.211076710000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.211076710000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.788923290000000 ] mass: 28.085500 reduced_to: 30 - symbol: K # 31 coordinates: [ 0.599299010000000, 0.599299010000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 32 coordinates: [ 0.400700990000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 32 - symbol: K # 33 coordinates: [ 0.000000000000000, 0.393185990000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.606814010000000, 0.606814010000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.000000000000000, 0.400700990000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 36 coordinates: [ 0.393185990000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 36 - symbol: Ta # 37 coordinates: [ 0.000000000000000, 0.762714610000000, 0.749760560000000 ] mass: 180.947880 reduced_to: 37 - symbol: Ta # 38 coordinates: [ 0.762714610000000, 0.000000000000000, 0.250239440000000 ] mass: 180.947880 reduced_to: 38 - symbol: Ta # 39 coordinates: [ 0.762714610000000, 0.000000000000000, 0.749760560000000 ] mass: 180.947880 reduced_to: 39 - symbol: Ta # 40 coordinates: [ 0.237285390000000, 0.237285390000000, 0.749760560000000 ] mass: 180.947880 reduced_to: 40 - symbol: Ta # 41 coordinates: [ 0.000000000000000, 0.762714610000000, 0.250239440000000 ] mass: 180.947880 reduced_to: 41 - symbol: Ta # 42 coordinates: [ 0.237285390000000, 0.237285390000000, 0.250239440000000 ] mass: 180.947880 reduced_to: 42supercell: lattice: - [ 9.130188009999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.565094000000000, 7.906974750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.614349199999999 ] # c points: - symbol: O # 1 coordinates: [ 0.771423190000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.771423190000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.228576810000000, 0.228576810000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.228576810000000, 0.228576810000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.771423190000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.771423190000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.303976780000000, 0.484951400000000, 0.363348925000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.303976780000000, 0.484951400000000, 0.863348925000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.180974610000000, 0.696023220000000, 0.363348925000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.180974610000000, 0.696023220000000, 0.863348925000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.515048600000000, 0.819025390000000, 0.363348925000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.515048600000000, 0.819025390000000, 0.863348925000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.819025390000000, 0.515048600000000, 0.136651075000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.819025390000000, 0.515048600000000, 0.636651075000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.515048600000000, 0.819025390000000, 0.136651075000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.515048600000000, 0.819025390000000, 0.636651075000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.303976780000000, 0.484951400000000, 0.136651075000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.303976780000000, 0.484951400000000, 0.636651075000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.180974610000000, 0.696023220000000, 0.136651075000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.180974610000000, 0.696023220000000, 0.636651075000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.484951400000000, 0.303976780000000, 0.363348925000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.484951400000000, 0.303976780000000, 0.863348925000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.696023220000000, 0.180974610000000, 0.363348925000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.696023220000000, 0.180974610000000, 0.863348925000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.696023220000000, 0.180974610000000, 0.136651075000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.696023220000000, 0.180974610000000, 0.636651075000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.484951400000000, 0.303976780000000, 0.136651075000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.484951400000000, 0.303976780000000, 0.636651075000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.819025390000000, 0.515048600000000, 0.363348925000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.819025390000000, 0.515048600000000, 0.863348925000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.175177680000000, 0.116332175000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.175177680000000, 0.616332175000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.727327210000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.727327210000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.272672790000000, 0.272672790000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.272672790000000, 0.272672790000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.727327210000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.727327210000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.175177680000000, 0.383667825000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.175177680000000, 0.883667825000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.824822320000000, 0.824822320000000, 0.116332175000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.824822320000000, 0.824822320000000, 0.616332175000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.175177680000000, 0.000000000000000, 0.116332175000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.175177680000000, 0.000000000000000, 0.616332175000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.175177680000000, 0.000000000000000, 0.383667825000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.175177680000000, 0.000000000000000, 0.883667825000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.824822320000000, 0.824822320000000, 0.383667825000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.824822320000000, 0.824822320000000, 0.883667825000000 ] mass: 15.999400 reduced_to: 51 - symbol: Si # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.394461645000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.894461645000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.105538355000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.605538355000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.105538355000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.605538355000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.394461645000000 ] mass: 28.085500 reduced_to: 59 - symbol: Si # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894461645000000 ] mass: 28.085500 reduced_to: 59 - symbol: K # 61 coordinates: [ 0.599299010000000, 0.599299010000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 62 coordinates: [ 0.599299010000000, 0.599299010000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 63 coordinates: [ 0.400700990000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 63 - symbol: K # 64 coordinates: [ 0.400700990000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 63 - symbol: K # 65 coordinates: [ 0.000000000000000, 0.393185990000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.000000000000000, 0.393185990000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.606814010000000, 0.606814010000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 68 coordinates: [ 0.606814010000000, 0.606814010000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 69 coordinates: [ 0.000000000000000, 0.400700990000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.000000000000000, 0.400700990000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 71 coordinates: [ 0.393185990000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 71 - symbol: K # 72 coordinates: [ 0.393185990000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 71 - symbol: Ta # 73 coordinates: [ 0.000000000000000, 0.762714610000000, 0.374880280000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 74 coordinates: [ 0.000000000000000, 0.762714610000000, 0.874880280000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 75 coordinates: [ 0.762714610000000, 0.000000000000000, 0.125119720000000 ] mass: 180.947880 reduced_to: 75 - symbol: Ta # 76 coordinates: [ 0.762714610000000, 0.000000000000000, 0.625119720000000 ] mass: 180.947880 reduced_to: 75 - symbol: Ta # 77 coordinates: [ 0.762714610000000, 0.000000000000000, 0.374880280000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 78 coordinates: [ 0.762714610000000, 0.000000000000000, 0.874880280000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 79 coordinates: [ 0.237285390000000, 0.237285390000000, 0.374880280000000 ] mass: 180.947880 reduced_to: 79 - symbol: Ta # 80 coordinates: [ 0.237285390000000, 0.237285390000000, 0.874880280000000 ] mass: 180.947880 reduced_to: 79 - symbol: Ta # 81 coordinates: [ 0.000000000000000, 0.762714610000000, 0.125119720000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 82 coordinates: [ 0.000000000000000, 0.762714610000000, 0.625119720000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 83 coordinates: [ 0.237285390000000, 0.237285390000000, 0.125119720000000 ] mass: 180.947880 reduced_to: 83 - symbol: Ta # 84 coordinates: [ 0.237285390000000, 0.237285390000000, 0.625119720000000 ] mass: 180.947880 reduced_to: 83displacements:- atom: 1 displacement: [ -0.0049999999996812, 0.0086602540380284, 0.0000000000000000 ] forces: - [ -0.0289480000000000, -0.0402735200000000, 0.0000000000000000 ] - [ -0.0532338600000000, 0.0008948400000000, 0.0000000000000000 ] - [ 0.0266525900000000, 0.0458287400000000, 0.0000000000000000 ] - [ 0.0265202300000000, 0.0460483400000000, 0.0000000000000000 ] - [ 0.0256484200000000, -0.0455876600000000, 0.0000000000000000 ] - [ 0.0265863100000000, -0.0459749700000000, 0.0000000000000000 ] - [ -0.0011676000000000, 0.0020448100000000, -0.0007276900000000 ] - [ -0.0014316600000000, 0.0012305300000000, -0.0006316600000000 ] - [ 0.0010670400000000, 0.0013274700000000, -0.0004961200000000 ] - [ 0.0014446600000000, 0.0007249100000000, -0.0005149300000000 ] - [ 0.0046016200000000, -0.0017765100000000, -0.0040384200000000 ] - [ -0.0000086100000000, -0.0016260500000000, -0.0005440100000000 ] - [ -0.0017133700000000, 0.0023787500000000, 0.0007379500000000 ] - [ -0.0011517700000000, -0.0003637500000000, 0.0008911500000000 ] - [ 0.0046016200000000, -0.0017765100000000, 0.0040384200000000 ] - [ -0.0000086100000000, -0.0016260500000000, 0.0005440100000000 ] - [ -0.0011676000000000, 0.0020448100000000, 0.0007276900000000 ] - [ -0.0014316600000000, 0.0012305300000000, 0.0006316600000000 ] - [ 0.0010670400000000, 0.0013274700000000, 0.0004961200000000 ] - [ 0.0014446600000000, 0.0007249100000000, 0.0005149300000000 ] - [ -0.0002899200000000, 0.0001231700000000, -0.0008291900000000 ] - [ 0.0011892700000000, -0.0007195200000000, -0.0009893700000000 ] - [ -0.0097403300000000, 0.0099478600000000, 0.0113689800000000 ] - [ -0.0001717100000000, 0.0016964900000000, -0.0011057000000000 ] - [ -0.0097403300000000, 0.0099478600000000, -0.0113689800000000 ] - [ -0.0001717100000000, 0.0016964900000000, 0.0011057000000000 ] - [ -0.0002899200000000, 0.0001231700000000, 0.0008291900000000 ] - [ 0.0011892700000000, -0.0007195200000000, 0.0009893700000000 ] - [ -0.0017133700000000, 0.0023787500000000, -0.0007379500000000 ] - [ -0.0011517700000000, -0.0003637500000000, -0.0008911500000000 ] - [ 0.0043038400000000, -0.0009173100000000, -0.0039706400000000 ] - [ -0.0002483400000000, -0.0001465100000000, -0.0007012800000000 ] - [ 0.0001478400000000, 0.0004689100000000, 0.0007071000000000 ] - [ 0.0001478400000000, 0.0004689100000000, -0.0007071000000000 ] - [ -0.0009105800000000, 0.0014264800000000, -0.0025837000000000 ] - [ -0.0009105800000000, 0.0014264800000000, 0.0025837000000000 ] - [ 0.0245863200000000, -0.0433887500000000, 0.0019527000000000 ] - [ 0.0245863200000000, -0.0433887500000000, -0.0019527000000000 ] - [ 0.0254062700000000, 0.0439214500000000, -0.0006645200000000 ] - [ 0.0254062700000000, 0.0439214500000000, 0.0006645200000000 ] - [ -0.0517724000000000, 0.0029205900000000, 0.0005594100000000 ] - [ -0.0517724000000000, 0.0029205900000000, -0.0005594100000000 ] - [ 0.0043038400000000, -0.0009173100000000, 0.0039706400000000 ] - [ -0.0002483400000000, -0.0001465100000000, 0.0007012800000000 ] - [ -0.0071832600000000, 0.0031972600000000, 0.0102145500000000 ] - [ 0.0003420500000000, -0.0004072800000000, -0.0007938500000000 ] - [ -0.0002984400000000, -0.0017555800000000, -0.0006791200000000 ] - [ 0.0000431700000000, -0.0003779800000000, -0.0007780600000000 ] - [ -0.0002984400000000, -0.0017555800000000, 0.0006791200000000 ] - [ 0.0000431700000000, -0.0003779800000000, 0.0007780600000000 ] - [ -0.0071832600000000, 0.0031972600000000, -0.0102145500000000 ] - [ 0.0003420500000000, -0.0004072800000000, 0.0007938500000000 ] - [ 0.0041876500000000, -0.0064837200000000, 0.0008492300000000 ] - [ 0.0000395400000000, -0.0002995600000000, 0.0031034800000000 ] - [ 0.0041876500000000, -0.0064837200000000, -0.0008492300000000 ] - [ 0.0000395400000000, -0.0002995600000000, -0.0031034800000000 ] - [ -0.0007853500000000, -0.0021648000000000, -0.0019869900000000 ] - [ 0.0000082800000000, -0.0001947100000000, -0.0013627000000000 ] - [ -0.0007853500000000, -0.0021648000000000, 0.0019869900000000 ] - [ 0.0000082800000000, -0.0001947100000000, 0.0013627000000000 ] - [ -0.0002768200000000, -0.0036995300000000, 0.0000000000000000 ] - [ -0.0001326900000000, -0.0003831400000000, 0.0000000000000000 ] - [ 0.0022642700000000, 0.0012637000000000, 0.0000000000000000 ] - [ 0.0003476100000000, 0.0001286700000000, 0.0000000000000000 ] - [ -0.0005767600000000, 0.0000812700000000, 0.0004125200000000 ] - [ -0.0005767600000000, 0.0000812700000000, -0.0004125200000000 ] - [ -0.0003739600000000, -0.0010528800000000, -0.0003371400000000 ] - [ -0.0003739600000000, -0.0010528800000000, 0.0003371400000000 ] - [ -0.0011498900000000, -0.0027236400000000, 0.0000000000000000 ] - [ -0.0002210500000000, 0.0002126800000000, 0.0000000000000000 ] - [ 0.0008839700000000, 0.0005232400000000, 0.0002022600000000 ] - [ 0.0008839700000000, 0.0005232400000000, -0.0002022600000000 ] - [ -0.0191719000000000, 0.0427228100000000, 0.0081636200000000 ] - [ -0.0263849900000000, 0.0452671400000000, 0.0059784700000000 ] - [ 0.0444848300000000, 0.0138028200000000, -0.0100942800000000 ] - [ 0.0518696300000000, -0.0000744900000000, -0.0077148000000000 ] - [ 0.0444848300000000, 0.0138028200000000, 0.0100942800000000 ] - [ 0.0518696300000000, -0.0000744900000000, 0.0077148000000000 ] - [ -0.0274836100000000, -0.0448481600000000, 0.0072763500000000 ] - [ -0.0257699900000000, -0.0450756600000000, 0.0076771800000000 ] - [ -0.0191719000000000, 0.0427228100000000, -0.0081636200000000 ] - [ -0.0263849900000000, 0.0452671400000000, -0.0059784700000000 ] - [ -0.0274836100000000, -0.0448481600000000, -0.0072763500000000 ] - [ -0.0257699900000000, -0.0450756600000000, -0.0076771800000000 ]- atom: 1 displacement: [ 0.0049999999996812, -0.0086602540380284, 0.0000000000000000 ] forces: - [ -0.0773298500000000, 0.0401733100000000, 0.0000000000000000 ] - [ -0.0530979100000000, -0.0009005700000000, 0.0000000000000000 ] - [ 0.0265244600000000, 0.0462891000000000, 0.0000000000000000 ] - [ 0.0266596400000000, 0.0460696800000000, 0.0000000000000000 ] - [ 0.0275343100000000, -0.0465283700000000, 0.0000000000000000 ] - [ 0.0265939000000000, -0.0461404700000000, 0.0000000000000000 ] - [ -0.0015321600000000, -0.0001055600000000, -0.0006513600000000 ] - [ -0.0012660200000000, 0.0007090500000000, -0.0007597300000000 ] - [ 0.0019799900000000, 0.0000381600000000, -0.0008838300000000 ] - [ 0.0015931500000000, 0.0006419600000000, -0.0008773800000000 ] - [ -0.0049152000000000, -0.0014750300000000, 0.0026545700000000 ] - [ -0.0003097300000000, -0.0016630800000000, -0.0008379600000000 ] - [ -0.0009858800000000, -0.0043118600000000, 0.0006416200000000 ] - [ -0.0015469600000000, -0.0015812000000000, 0.0005037100000000 ] - [ -0.0049152000000000, -0.0014750300000000, -0.0026545700000000 ] - [ -0.0003097300000000, -0.0016630800000000, 0.0008379600000000 ] - [ -0.0015321600000000, -0.0001055600000000, 0.0006513600000000 ] - [ -0.0012660200000000, 0.0007090500000000, 0.0007597300000000 ] - [ 0.0019799900000000, 0.0000381600000000, 0.0008838300000000 ] - [ 0.0015931500000000, 0.0006419600000000, 0.0008773800000000 ] - [ 0.0032931600000000, -0.0014918500000000, -0.0005525500000000 ] - [ 0.0018341100000000, -0.0006512900000000, -0.0004048600000000 ] - [ 0.0092595000000000, -0.0065377900000000, -0.0125298200000000 ] - [ -0.0001426000000000, 0.0015870000000000, -0.0002793400000000 ] - [ 0.0092595000000000, -0.0065377900000000, 0.0125298200000000 ] - [ -0.0001426000000000, 0.0015870000000000, 0.0002793400000000 ] - [ 0.0032931600000000, -0.0014918500000000, 0.0005525500000000 ] - [ 0.0018341100000000, -0.0006512900000000, 0.0004048600000000 ] - [ -0.0009858800000000, -0.0043118600000000, -0.0006416200000000 ] - [ -0.0015469600000000, -0.0015812000000000, -0.0005037100000000 ] - [ -0.0044402300000000, 0.0010324700000000, 0.0024654100000000 ] - [ 0.0001229300000000, 0.0002982100000000, -0.0008147800000000 ] - [ -0.0001405700000000, -0.0004620200000000, -0.0007180900000000 ] - [ -0.0001405700000000, -0.0004620200000000, 0.0007180900000000 ] - [ 0.0009044600000000, -0.0014171700000000, 0.0025357000000000 ] - [ 0.0009044600000000, -0.0014171700000000, -0.0025357000000000 ] - [ 0.0260245600000000, -0.0442624100000000, -0.0020068100000000 ] - [ 0.0260245600000000, -0.0442624100000000, 0.0020068100000000 ] - [ 0.0251919700000000, 0.0437289100000000, 0.0006448000000000 ] - [ 0.0251919700000000, 0.0437289100000000, -0.0006448000000000 ] - [ -0.0493648800000000, -0.0029325100000000, -0.0002897500000000 ] - [ -0.0493648800000000, -0.0029325100000000, 0.0002897500000000 ] - [ -0.0044402300000000, 0.0010324700000000, -0.0024654100000000 ] - [ 0.0001229300000000, 0.0002982100000000, 0.0008147800000000 ] - [ 0.0071789800000000, -0.0034064200000000, -0.0118969700000000 ] - [ -0.0004689300000000, 0.0002549400000000, -0.0007193900000000 ] - [ 0.0004945700000000, 0.0017712200000000, -0.0008398000000000 ] - [ 0.0001502600000000, 0.0003813800000000, -0.0007324200000000 ] - [ 0.0004945700000000, 0.0017712200000000, 0.0008398000000000 ] - [ 0.0001502600000000, 0.0003813800000000, 0.0007324200000000 ] - [ 0.0071789800000000, -0.0034064200000000, 0.0118969700000000 ] - [ -0.0004689300000000, 0.0002549400000000, 0.0007193900000000 ] - [ -0.0041575400000000, 0.0064544300000000, 0.0025616900000000 ] - [ -0.0000491800000000, 0.0003215000000000, 0.0003532100000000 ] - [ -0.0041575400000000, 0.0064544300000000, -0.0025616900000000 ] - [ -0.0000491800000000, 0.0003215000000000, -0.0003532100000000 ] - [ 0.0007650300000000, 0.0021536100000000, -0.0014229900000000 ] - [ -0.0000211200000000, 0.0001861900000000, -0.0020749300000000 ] - [ 0.0007650300000000, 0.0021536100000000, 0.0014229900000000 ] - [ -0.0000211200000000, 0.0001861900000000, 0.0020749300000000 ] - [ -0.0000396600000000, 0.0031125900000000, 0.0000000000000000 ] - [ -0.0001933200000000, -0.0001881300000000, 0.0000000000000000 ] - [ -0.0016056600000000, -0.0012557000000000, 0.0000000000000000 ] - [ 0.0003027800000000, -0.0001285300000000, 0.0000000000000000 ] - [ -0.0000373400000000, 0.0009812000000000, -0.0004047200000000 ] - [ -0.0000373400000000, 0.0009812000000000, 0.0004047200000000 ] - [ -0.0002293300000000, -0.0000074700000000, 0.0003450500000000 ] - [ -0.0002293300000000, -0.0000074700000000, -0.0003450500000000 ] - [ 0.0008146800000000, 0.0033113900000000, 0.0000000000000000 ] - [ -0.0001062500000000, 0.0003589700000000, 0.0000000000000000 ] - [ 0.0003289100000000, -0.0005205100000000, -0.0001937600000000 ] - [ 0.0003289100000000, -0.0005205100000000, 0.0001937600000000 ] - [ -0.0331787000000000, 0.0478326700000000, 0.0062949100000000 ] - [ -0.0258769100000000, 0.0452775500000000, 0.0085525500000000 ] - [ 0.0600637000000000, -0.0138113400000000, -0.0034791700000000 ] - [ 0.0526861900000000, 0.0000815500000000, -0.0066905000000000 ] - [ 0.0600637000000000, -0.0138113400000000, 0.0034791700000000 ] - [ 0.0526861900000000, 0.0000815500000000, 0.0066905000000000 ] - [ -0.0247498200000000, -0.0457056600000000, 0.0071895100000000 ] - [ -0.0264869200000000, -0.0454754500000000, 0.0068307300000000 ] - [ -0.0331787000000000, 0.0478326700000000, -0.0062949100000000 ] - [ -0.0258769100000000, 0.0452775500000000, -0.0085525500000000 ] - [ -0.0247498200000000, -0.0457056600000000, -0.0071895100000000 ] - [ -0.0264869200000000, -0.0454754500000000, -0.0068307300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0528018600000000, 0.0000000000000000, -0.3158297100000000 ] - [ -0.0531861400000000, 0.0000000000000000, 0.0301540600000000 ] - [ 0.0265757000000000, 0.0460411800000000, -0.0266482800000000 ] - [ 0.0265878800000000, 0.0460487300000000, 0.0151544600000000 ] - [ 0.0265757000000000, -0.0460411800000000, -0.0266482800000000 ] - [ 0.0265878800000000, -0.0460487300000000, 0.0151544600000000 ] - [ -0.0006682400000000, -0.0017248600000000, -0.0028251700000000 ] - [ -0.0017931000000000, 0.0024494600000000, 0.0019960000000000 ] - [ -0.0009456300000000, -0.0005834400000000, -0.0031185200000000 ] - [ 0.0027002800000000, 0.0005587900000000, 0.0022843300000000 ] - [ -0.0202103200000000, -0.0219830500000000, 0.0056768900000000 ] - [ 0.0009783400000000, 0.0000216000000000, 0.0041413500000000 ] - [ -0.0020519900000000, -0.0037403500000000, -0.0014695700000000 ] - [ -0.0009330000000000, 0.0004507300000000, 0.0033152200000000 ] - [ 0.0197322900000000, 0.0185182900000000, 0.0071572400000000 ] - [ -0.0013800800000000, -0.0034196900000000, 0.0054774500000000 ] - [ -0.0020519900000000, 0.0037403500000000, -0.0014695700000000 ] - [ -0.0009330000000000, -0.0004507300000000, 0.0033152200000000 ] - [ 0.0040597200000000, 0.0019385000000000, -0.0017606700000000 ] - [ 0.0003971900000000, 0.0007975500000000, 0.0036059200000000 ] - [ -0.0009456300000000, 0.0005834400000000, -0.0031185200000000 ] - [ 0.0027002800000000, -0.0005587900000000, 0.0022843300000000 ] - [ -0.0202103200000000, 0.0219830500000000, 0.0056768900000000 ] - [ 0.0009783400000000, -0.0000216000000000, 0.0041413500000000 ] - [ 0.0197322900000000, -0.0185182900000000, 0.0071572400000000 ] - [ -0.0013800800000000, 0.0034196900000000, 0.0054774500000000 ] - [ 0.0040597200000000, -0.0019385000000000, -0.0017606700000000 ] - [ 0.0003971900000000, -0.0007975500000000, 0.0036059200000000 ] - [ -0.0006682400000000, 0.0017248600000000, -0.0028251700000000 ] - [ -0.0017931000000000, -0.0024494600000000, 0.0019960000000000 ] - [ -0.0326879200000000, -0.0234021400000000, 0.0086401200000000 ] - [ 0.0041996800000000, 0.0023184200000000, 0.0035670500000000 ] - [ 0.0019468000000000, 0.0024048900000000, 0.0056486800000000 ] - [ -0.0019452200000000, -0.0024043200000000, 0.0055907900000000 ] - [ 0.0019468000000000, -0.0024048900000000, 0.0056486800000000 ] - [ -0.0019452200000000, 0.0024043200000000, 0.0055907900000000 ] - [ 0.0237568500000000, -0.0441231500000000, 0.0061193900000000 ] - [ 0.0268546600000000, -0.0435355700000000, 0.0060682000000000 ] - [ 0.0237568500000000, 0.0441231500000000, 0.0061193900000000 ] - [ 0.0268546600000000, 0.0435355700000000, 0.0060682000000000 ] - [ -0.0438764200000000, 0.0000000000000000, 0.0658465100000000 ] - [ -0.0575144600000000, 0.0000000000000000, 0.0666609800000000 ] - [ 0.0328294100000000, 0.0237971400000000, 0.0100753000000000 ] - [ -0.0042452100000000, -0.0021057200000000, 0.0050795500000000 ] - [ -0.0326879200000000, 0.0234021400000000, 0.0086401200000000 ] - [ 0.0041996800000000, -0.0023184200000000, 0.0035670500000000 ] - [ -0.0024172900000000, 0.0000000000000000, -0.0031325800000000 ] - [ 0.0001344400000000, 0.0000000000000000, 0.0016837000000000 ] - [ 0.0026218300000000, 0.0000000000000000, -0.0016418800000000 ] - [ 0.0000722700000000, 0.0000000000000000, 0.0032078000000000 ] - [ 0.0328294100000000, -0.0237971400000000, 0.0100753000000000 ] - [ -0.0042452100000000, 0.0021057200000000, 0.0050795500000000 ] - [ 0.0091750900000000, -0.0106510200000000, 0.0006076900000000 ] - [ -0.0013193900000000, 0.0015990400000000, -0.0041832100000000 ] - [ -0.0091974500000000, 0.0106734600000000, -0.0027325000000000 ] - [ 0.0013402500000000, -0.0016208900000000, -0.0074244500000000 ] - [ -0.0091974500000000, -0.0106734600000000, -0.0027325000000000 ] - [ 0.0013402500000000, 0.0016208900000000, -0.0074244500000000 ] - [ 0.0091750900000000, 0.0106510200000000, 0.0006076900000000 ] - [ -0.0013193900000000, -0.0015990400000000, -0.0041832100000000 ] - [ -0.0001590900000000, -0.0003435300000000, 0.0074885900000000 ] - [ -0.0001643300000000, -0.0002812600000000, -0.0030319900000000 ] - [ 0.0002772600000000, 0.0000000000000000, 0.0069651000000000 ] - [ 0.0003311600000000, 0.0000000000000000, -0.0030324600000000 ] - [ -0.0002355700000000, 0.0025689200000000, -0.0016965300000000 ] - [ -0.0003781600000000, -0.0015143000000000, -0.0016760000000000 ] - [ -0.0002355700000000, -0.0025689200000000, -0.0016965300000000 ] - [ -0.0003781600000000, 0.0015143000000000, -0.0016760000000000 ] - [ -0.0001590900000000, 0.0003435300000000, 0.0074885900000000 ] - [ -0.0001643300000000, 0.0002812600000000, -0.0030319900000000 ] - [ -0.0016519600000000, 0.0000000000000000, -0.0014312100000000 ] - [ 0.0028894500000000, 0.0000000000000000, -0.0014106000000000 ] - [ -0.0479631800000000, 0.0495120000000000, 0.0248978300000000 ] - [ -0.0239838300000000, 0.0462145300000000, -0.0089545400000000 ] - [ 0.0533315400000000, 0.0000000000000000, 0.0541184800000000 ] - [ 0.0465433800000000, 0.0000000000000000, -0.0513675500000000 ] - [ 0.0508170800000000, 0.0000000000000000, 0.0780207300000000 ] - [ 0.0579514300000000, 0.0000000000000000, -0.0367235400000000 ] - [ -0.0479631800000000, -0.0495120000000000, 0.0248978300000000 ] - [ -0.0239838300000000, -0.0462145300000000, -0.0089545400000000 ] - [ -0.0043278600000000, 0.0409844400000000, 0.0102857300000000 ] - [ -0.0283054400000000, 0.0442947700000000, -0.0234002700000000 ] - [ -0.0043278600000000, -0.0409844400000000, 0.0102857300000000 ] - [ -0.0283054400000000, -0.0442947700000000, -0.0234002700000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0530030700000000, 0.0003148900000000, 0.0007016700000000 ] - [ -0.0532988500000000, -0.0001618600000000, -0.0004325000000000 ] - [ 0.0240627200000000, 0.0418643300000000, -0.0075343000000000 ] - [ 0.0265320200000000, 0.0459781100000000, 0.0008970600000000 ] - [ 0.0281851400000000, -0.0465949800000000, 0.0023374900000000 ] - [ 0.0267247000000000, -0.0461353200000000, -0.0004743000000000 ] - [ -0.0921610600000000, 0.1155213600000000, 0.0281909800000000 ] - [ -0.0014283800000000, 0.0011665400000000, -0.0007216800000000 ] - [ 0.0293043700000000, -0.0249793100000000, -0.0026888000000000 ] - [ 0.0014715300000000, 0.0006922500000000, -0.0007406900000000 ] - [ -0.0051758400000000, 0.0051456000000000, -0.0006598500000000 ] - [ -0.0001842200000000, -0.0016498100000000, -0.0007514500000000 ] - [ -0.0006048200000000, -0.0009146700000000, 0.0008061400000000 ] - [ -0.0008770700000000, -0.0006521800000000, 0.0007657000000000 ] - [ -0.0004891000000000, -0.0015336500000000, 0.0006417700000000 ] - [ -0.0012839700000000, -0.0025710900000000, -0.0005807200000000 ] - [ -0.0023707500000000, 0.0017727600000000, 0.0007804000000000 ] - [ -0.0022587400000000, 0.0026855600000000, 0.0002962500000000 ] - [ 0.0015937900000000, 0.0003327900000000, 0.0014803000000000 ] - [ 0.0023063100000000, 0.0005026600000000, -0.0002053600000000 ] - [ 0.0153411700000000, -0.0086670100000000, 0.0005726000000000 ] - [ 0.0016499000000000, -0.0006598700000000, -0.0007242900000000 ] - [ 0.0036656800000000, 0.0010321900000000, -0.0007142900000000 ] - [ -0.0000993700000000, 0.0015918400000000, -0.0007421500000000 ] - [ 0.0001894600000000, 0.0017553000000000, 0.0008892200000000 ] - [ 0.0001637700000000, 0.0013928200000000, 0.0007666100000000 ] - [ 0.0019152200000000, -0.0008893800000000, 0.0000962800000000 ] - [ 0.0018090800000000, -0.0007184900000000, 0.0010951100000000 ] - [ 0.0022680500000000, 0.0013158800000000, -0.0008070300000000 ] - [ -0.0013078900000000, -0.0009221000000000, -0.0007370200000000 ] - [ -0.0011241800000000, -0.0000199900000000, -0.0007898400000000 ] - [ -0.0012585500000000, -0.0000979100000000, -0.0007889100000000 ] - [ -0.0001430100000000, 0.0000877700000000, 0.0000668400000000 ] - [ -0.0039622000000000, -0.0051674300000000, -0.0100944000000000 ] - [ 0.0001678200000000, 0.0000245000000000, -0.0001253700000000 ] - [ 0.0014243300000000, 0.0001912700000000, 0.0015427500000000 ] - [ 0.0254069000000000, -0.0438706700000000, 0.0002557100000000 ] - [ 0.0268679600000000, -0.0444212200000000, -0.0020902700000000 ] - [ 0.0252840400000000, 0.0438275100000000, -0.0009745100000000 ] - [ 0.0230585600000000, 0.0394872700000000, 0.0090128500000000 ] - [ -0.0506184800000000, -0.0000420200000000, -0.0000500900000000 ] - [ -0.0504758600000000, 0.0000260600000000, -0.0002046400000000 ] - [ -0.0005263800000000, 0.0104584700000000, 0.0003725600000000 ] - [ -0.0003373600000000, -0.0000626100000000, 0.0007094900000000 ] - [ 0.0005260300000000, -0.0000140500000000, -0.0007708500000000 ] - [ 0.0003254700000000, 0.0000128900000000, -0.0006946500000000 ] - [ 0.0002124500000000, -0.0015873200000000, -0.0010826600000000 ] - [ 0.0001692800000000, -0.0016311900000000, -0.0003762500000000 ] - [ 0.0045940400000000, -0.0164551200000000, 0.0012305400000000 ] - [ 0.0001007000000000, -0.0003186500000000, 0.0007162100000000 ] - [ 0.0032376900000000, -0.0003085400000000, 0.0006470100000000 ] - [ -0.0000010200000000, -0.0001166900000000, 0.0007188700000000 ] - [ -0.0092020800000000, -0.0028977300000000, -0.0004520400000000 ] - [ -0.0001532400000000, -0.0000158400000000, 0.0018106800000000 ] - [ -0.0010760800000000, -0.0000751800000000, -0.0015124400000000 ] - [ -0.0009028200000000, 0.0000079000000000, -0.0026261200000000 ] - [ 0.0010442700000000, -0.0001816700000000, -0.0022688900000000 ] - [ 0.0003617500000000, -0.0011978200000000, 0.0037808200000000 ] - [ 0.0579365900000000, -0.0640390700000000, -0.0200287500000000 ] - [ 0.0000800900000000, -0.0001362700000000, 0.0017392300000000 ] - [ 0.0003998600000000, -0.0011792400000000, 0.0007764900000000 ] - [ -0.0001347000000000, -0.0003921500000000, 0.0000131700000000 ] - [ 0.0003221200000000, 0.0014045500000000, -0.0000859600000000 ] - [ 0.0002384800000000, 0.0001355600000000, 0.0000729200000000 ] - [ -0.0002591400000000, 0.0004635100000000, -0.0000957500000000 ] - [ -0.0022221600000000, -0.0011693700000000, 0.0027388600000000 ] - [ -0.0003320200000000, -0.0006087500000000, 0.0001179100000000 ] - [ -0.0012174400000000, -0.0021521400000000, -0.0019680700000000 ] - [ -0.0012709600000000, -0.0012337700000000, -0.0022604600000000 ] - [ -0.0001429800000000, 0.0002094700000000, 0.0001351700000000 ] - [ 0.0005542400000000, 0.0000950700000000, 0.0000223600000000 ] - [ 0.0003618900000000, 0.0013952300000000, -0.0000168000000000 ] - [ -0.0425163900000000, 0.0540078100000000, 0.0086079300000000 ] - [ -0.0261562700000000, 0.0454361000000000, 0.0074262100000000 ] - [ 0.0526024100000000, -0.0001045100000000, -0.0076226500000000 ] - [ 0.0533120600000000, 0.0009462500000000, -0.0068429200000000 ] - [ 0.0475845600000000, -0.0030561400000000, 0.0061712400000000 ] - [ 0.0523749100000000, 0.0002072500000000, 0.0076070300000000 ] - [ -0.0067080700000000, -0.0497631700000000, 0.0076207800000000 ] - [ -0.0260355700000000, -0.0451379700000000, 0.0074376900000000 ] - [ -0.0272329500000000, 0.0464164700000000, -0.0091936700000000 ] - [ -0.0272936700000000, 0.0465351300000000, -0.0055432700000000 ] - [ -0.0251257400000000, -0.0450884300000000, -0.0025008600000000 ] - [ -0.0247589500000000, -0.0448485300000000, -0.0120933700000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0533667900000000, -0.0003158700000000, -0.0006824800000000 ] - [ -0.0530699000000000, 0.0001616900000000, 0.0004270800000000 ] - [ 0.0290820700000000, 0.0502787300000000, 0.0075702300000000 ] - [ 0.0266501100000000, 0.0461393100000000, -0.0009028400000000 ] - [ 0.0249943900000000, -0.0455155900000000, -0.0023474300000000 ] - [ 0.0264610500000000, -0.0459810900000000, 0.0004713100000000 ] - [ 0.0891176500000000, -0.1146043500000000, -0.0298156800000000 ] - [ -0.0012696800000000, 0.0007708800000000, -0.0006662300000000 ] - [ -0.0265992500000000, 0.0267454600000000, 0.0012966800000000 ] - [ 0.0015570900000000, 0.0006740300000000, -0.0006476900000000 ] - [ 0.0048083400000000, -0.0085376700000000, -0.0007408300000000 ] - [ -0.0001492100000000, -0.0016609600000000, -0.0006350900000000 ] - [ -0.0020949400000000, -0.0010261300000000, 0.0005750800000000 ] - [ -0.0018225800000000, -0.0012903400000000, 0.0006227000000000 ] - [ 0.0001561900000000, -0.0017743200000000, 0.0007447100000000 ] - [ 0.0009437400000000, -0.0007421000000000, 0.0019603900000000 ] - [ -0.0003264200000000, 0.0001633100000000, 0.0006093300000000 ] - [ -0.0004406700000000, -0.0007456000000000, 0.0010838800000000 ] - [ 0.0014372500000000, 0.0010362300000000, -0.0000965500000000 ] - [ 0.0007399900000000, 0.0008637900000000, 0.0015817400000000 ] - [ -0.0121683600000000, 0.0071545500000000, -0.0019559900000000 ] - [ 0.0013761100000000, -0.0007084000000000, -0.0006634700000000 ] - [ -0.0039669500000000, 0.0022465400000000, -0.0006731800000000 ] - [ -0.0002327500000000, 0.0017150000000000, -0.0006443000000000 ] - [ -0.0005209900000000, 0.0015477400000000, 0.0004946900000000 ] - [ -0.0004919000000000, 0.0019073100000000, 0.0006237800000000 ] - [ 0.0011054800000000, -0.0004833100000000, 0.0012895400000000 ] - [ 0.0012094700000000, -0.0006520400000000, 0.0002927800000000 ] - [ -0.0049680400000000, -0.0032518100000000, -0.0005764600000000 ] - [ -0.0013912800000000, -0.0010186400000000, -0.0006523800000000 ] - [ 0.0010266000000000, 0.0001864200000000, -0.0007239100000000 ] - [ 0.0011601800000000, 0.0002636300000000, -0.0007252400000000 ] - [ 0.0001429100000000, -0.0000868700000000, -0.0000691700000000 ] - [ 0.0040320500000000, 0.0051363700000000, 0.0100218300000000 ] - [ -0.0001670200000000, -0.0000257500000000, 0.0001218100000000 ] - [ -0.0014216300000000, -0.0001947400000000, -0.0015305700000000 ] - [ 0.0251968600000000, -0.0437782400000000, -0.0002626300000000 ] - [ 0.0237330400000000, -0.0432217000000000, 0.0021096900000000 ] - [ 0.0253188100000000, 0.0438228500000000, 0.0009758100000000 ] - [ 0.0275014900000000, 0.0481752200000000, -0.0090291100000000 ] - [ -0.0505904900000000, 0.0000412300000000, 0.0000473400000000 ] - [ -0.0507358800000000, -0.0000303000000000, 0.0001934400000000 ] - [ 0.0005079200000000, -0.0102678400000000, 0.0011416600000000 ] - [ 0.0002379200000000, 0.0002324700000000, 0.0008042400000000 ] - [ -0.0006290200000000, -0.0001519200000000, -0.0007470800000000 ] - [ -0.0004265600000000, -0.0001807000000000, -0.0008169700000000 ] - [ -0.0000170900000000, 0.0015946500000000, -0.0004289000000000 ] - [ 0.0000273200000000, 0.0016343800000000, -0.0011398100000000 ] - [ -0.0043681700000000, 0.0165552500000000, 0.0002823800000000 ] - [ 0.0000963200000000, 0.0003199500000000, 0.0007977300000000 ] - [ -0.0033678800000000, 0.0001733700000000, 0.0008717900000000 ] - [ -0.0000990100000000, -0.0000528700000000, 0.0007946800000000 ] - [ 0.0091702500000000, 0.0029104900000000, 0.0038683000000000 ] - [ 0.0001551900000000, 0.0000178700000000, 0.0016199000000000 ] - [ 0.0010811100000000, 0.0000837000000000, -0.0019087800000000 ] - [ 0.0009089500000000, 0.0000039700000000, -0.0008138400000000 ] - [ -0.0010458800000000, 0.0001859500000000, -0.0011566500000000 ] - [ -0.0003546400000000, 0.0011926500000000, -0.0071585500000000 ] - [ -0.0573815500000000, 0.0650739200000000, 0.0238216200000000 ] - [ -0.0000771600000000, 0.0001403600000000, 0.0016910400000000 ] - [ -0.0006451500000000, 0.0006431400000000, -0.0008437800000000 ] - [ -0.0001921000000000, -0.0001756500000000, -0.0000126600000000 ] - [ 0.0003305900000000, -0.0014039900000000, 0.0000864700000000 ] - [ 0.0004161000000000, -0.0001347800000000, -0.0000718000000000 ] - [ -0.0003513500000000, 0.0005925600000000, 0.0000978100000000 ] - [ 0.0015960400000000, 0.0022334200000000, -0.0027404500000000 ] - [ -0.0002763600000000, -0.0004458500000000, -0.0001158400000000 ] - [ 0.0006339900000000, 0.0010977900000000, 0.0019785600000000 ] - [ 0.0008895800000000, 0.0017968400000000, 0.0022293200000000 ] - [ -0.0001853600000000, 0.0003575400000000, -0.0001345200000000 ] - [ 0.0006644200000000, -0.0000952500000000, -0.0000212200000000 ] - [ 0.0008553100000000, -0.0013925500000000, 0.0000143200000000 ] - [ -0.0096824500000000, 0.0364493900000000, 0.0058583500000000 ] - [ -0.0261248900000000, 0.0451184600000000, 0.0070743900000000 ] - [ 0.0519639600000000, 0.0001047100000000, -0.0068777300000000 ] - [ 0.0512604000000000, -0.0009389100000000, -0.0076408800000000 ] - [ 0.0569856900000000, 0.0030617400000000, 0.0083119100000000 ] - [ 0.0521900200000000, -0.0002059500000000, 0.0068916900000000 ] - [ -0.0457370600000000, -0.0410645000000000, 0.0069001200000000 ] - [ -0.0262441200000000, -0.0454158900000000, 0.0070597700000000 ] - [ -0.0250507000000000, 0.0441274000000000, -0.0052836200000000 ] - [ -0.0249998100000000, 0.0440142500000000, -0.0089621400000000 ] - [ -0.0271506100000000, -0.0454647700000000, -0.0120188700000000 ] - [ -0.0275202800000000, -0.0457092600000000, -0.0023746000000000 ]- atom: 7 displacement: [ -0.0049999999996812, 0.0086602540380284, 0.0000000000000000 ] forces: - [ -0.0513130100000000, 0.0020489500000000, -0.0027191800000000 ] - [ -0.0528274800000000, 0.0005144200000000, 0.0014662600000000 ] - [ 0.0243455500000000, 0.0584131400000000, 0.0272747800000000 ] - [ 0.0265017200000000, 0.0460694900000000, -0.0020691400000000 ] - [ 0.0247977300000000, -0.0445072600000000, -0.0025244000000000 ] - [ 0.0262713900000000, -0.0457883500000000, 0.0011512300000000 ] - [ 0.1456356200000000, -0.3840425700000000, -0.0800756000000000 ] - [ -0.0011386700000000, 0.0003636200000000, -0.0005653400000000 ] - [ -0.0428841900000000, 0.0302895700000000, 0.0023553100000000 ] - [ 0.0015440500000000, 0.0006612900000000, -0.0005226200000000 ] - [ 0.0161668900000000, 0.0401118100000000, 0.0018764400000000 ] - [ -0.0001534700000000, -0.0016967800000000, -0.0005143200000000 ] - [ -0.0017704600000000, -0.0009929000000000, 0.0004658100000000 ] - [ -0.0018620600000000, -0.0013773000000000, 0.0006061700000000 ] - [ 0.0004085900000000, -0.0012380400000000, -0.0003128100000000 ] - [ 0.0024850800000000, 0.0007762400000000, 0.0038864700000000 ] - [ -0.0001470200000000, -0.0026594200000000, 0.0000728500000000 ] - [ 0.0005848900000000, -0.0043812000000000, 0.0019401000000000 ] - [ 0.0008671100000000, 0.0009889100000000, -0.0004681300000000 ] - [ -0.0019123900000000, 0.0011109200000000, 0.0038838900000000 ] - [ -0.0189110200000000, 0.0033156100000000, -0.0021546000000000 ] - [ 0.0010828200000000, -0.0007747300000000, -0.0005618900000000 ] - [ -0.0033470000000000, 0.0063000100000000, -0.0006435400000000 ] - [ -0.0003777700000000, 0.0018753800000000, -0.0005378300000000 ] - [ -0.0006928200000000, 0.0020614700000000, 0.0004148600000000 ] - [ -0.0007404600000000, 0.0024306300000000, 0.0007547100000000 ] - [ -0.0002932500000000, -0.0012561900000000, 0.0015848100000000 ] - [ 0.0001416400000000, -0.0011276000000000, -0.0002044900000000 ] - [ -0.0051312600000000, -0.0018967200000000, -0.0006140000000000 ] - [ -0.0014119300000000, -0.0010049200000000, -0.0005295100000000 ] - [ 0.0032914700000000, 0.0014764700000000, -0.0002375700000000 ] - [ 0.0031695600000000, 0.0014737700000000, -0.0011275300000000 ] - [ 0.0001359500000000, -0.0003195500000000, -0.0001939700000000 ] - [ -0.0031225700000000, 0.0101955800000000, 0.0301210200000000 ] - [ -0.0003752800000000, -0.0000095000000000, 0.0003323900000000 ] - [ -0.0016679300000000, -0.0003296900000000, -0.0019067400000000 ] - [ 0.0252072100000000, -0.0435936800000000, 0.0001432200000000 ] - [ 0.0231422000000000, -0.0422447900000000, 0.0015070500000000 ] - [ 0.0250523200000000, 0.0436237800000000, 0.0033669100000000 ] - [ 0.0231871300000000, 0.0511785000000000, -0.0254040600000000 ] - [ -0.0504563100000000, 0.0003428200000000, -0.0001601600000000 ] - [ -0.0483868800000000, 0.0023921100000000, 0.0018405900000000 ] - [ 0.0234487200000000, 0.0173752000000000, -0.0004710200000000 ] - [ 0.0008278700000000, 0.0005557700000000, 0.0009179500000000 ] - [ 0.0000510000000000, 0.0002159700000000, -0.0011471000000000 ] - [ 0.0001471900000000, 0.0003097400000000, -0.0003763000000000 ] - [ -0.0002054400000000, 0.0045327300000000, 0.0006632100000000 ] - [ -0.0001034000000000, 0.0040470300000000, -0.0019215700000000 ] - [ -0.0091108500000000, 0.0471684200000000, -0.0011305900000000 ] - [ 0.0000955800000000, 0.0007977200000000, 0.0009463100000000 ] - [ 0.0002567400000000, 0.0035972600000000, 0.0012034500000000 ] - [ 0.0000045400000000, -0.0000638100000000, 0.0009066500000000 ] - [ 0.0118882900000000, 0.0031600100000000, 0.0046931500000000 ] - [ 0.0004318100000000, -0.0000233400000000, 0.0014311700000000 ] - [ 0.0017885400000000, 0.0001965100000000, -0.0018991100000000 ] - [ 0.0015964700000000, 0.0001855300000000, -0.0009351300000000 ] - [ -0.0005098100000000, 0.0011963600000000, 0.0001907500000000 ] - [ -0.0011249500000000, 0.0032813700000000, -0.0183429500000000 ] - [ -0.0837810200000000, 0.2040955100000000, 0.0621597200000000 ] - [ -0.0001280600000000, 0.0004290400000000, 0.0016273800000000 ] - [ -0.0026087900000000, 0.0021772400000000, 0.0011814300000000 ] - [ -0.0002584000000000, 0.0000152200000000, -0.0002642400000000 ] - [ 0.0022077200000000, -0.0028893100000000, 0.0009181100000000 ] - [ 0.0006023100000000, -0.0003574700000000, -0.0002660100000000 ] - [ -0.0004193600000000, 0.0006663000000000, 0.0000233500000000 ] - [ 0.0005462700000000, 0.0038798500000000, -0.0011790900000000 ] - [ -0.0002829700000000, -0.0002719100000000, -0.0000033800000000 ] - [ -0.0025026300000000, 0.0017184100000000, -0.0006669300000000 ] - [ 0.0005195800000000, 0.0035665100000000, 0.0017210000000000 ] - [ -0.0002145600000000, 0.0004965600000000, -0.0002884100000000 ] - [ 0.0008817100000000, -0.0002115400000000, -0.0000563400000000 ] - [ 0.0027448400000000, -0.0030360600000000, -0.0003032000000000 ] - [ -0.0061755600000000, 0.0231139500000000, 0.0053662400000000 ] - [ -0.0262489400000000, 0.0448697700000000, 0.0062364400000000 ] - [ 0.0500805000000000, -0.0025398400000000, -0.0048588800000000 ] - [ 0.0488641300000000, -0.0038479000000000, -0.0093958700000000 ] - [ 0.0275607200000000, -0.0265811600000000, 0.0058533200000000 ] - [ 0.0519230300000000, -0.0006166700000000, 0.0062520600000000 ] - [ -0.0460153400000000, -0.0089762000000000, 0.0052870100000000 ] - [ -0.0263958300000000, -0.0455780300000000, 0.0062135900000000 ] - [ -0.0258110000000000, 0.0419271000000000, -0.0050055100000000 ] - [ -0.0240183700000000, 0.0420559200000000, -0.0089793800000000 ] - [ -0.0269789300000000, -0.0439411400000000, -0.0239179900000000 ] - [ -0.0286689800000000, -0.0454699000000000, 0.0066192200000000 ]- atom: 7 displacement: [ 0.0049999999996812, -0.0086602540380284, 0.0000000000000000 ] forces: - [ -0.0550619700000000, -0.0020565600000000, 0.0027071400000000 ] - [ -0.0535435400000000, -0.0005172400000000, -0.0014758100000000 ] - [ 0.0288417300000000, 0.0335539700000000, -0.0277777200000000 ] - [ 0.0266840600000000, 0.0460470400000000, 0.0020853400000000 ] - [ 0.0283809800000000, -0.0476293800000000, 0.0024759300000000 ] - [ 0.0269157100000000, -0.0463310300000000, -0.0011540000000000 ] - [ -0.1444091500000000, 0.3769059600000000, 0.0726389600000000 ] - [ -0.0015613800000000, 0.0015806400000000, -0.0008225200000000 ] - [ 0.0455836100000000, -0.0287053300000000, -0.0036941100000000 ] - [ 0.0014863000000000, 0.0007045300000000, -0.0008658300000000 ] - [ -0.0163948100000000, -0.0432375700000000, -0.0032192400000000 ] - [ -0.0001808200000000, -0.0016146400000000, -0.0008723100000000 ] - [ -0.0009299600000000, -0.0009611200000000, 0.0009275800000000 ] - [ -0.0008374000000000, -0.0005714800000000, 0.0007812100000000 ] - [ -0.0007453400000000, -0.0020860500000000, 0.0017089700000000 ] - [ -0.0028389400000000, -0.0041068800000000, -0.0025224600000000 ] - [ -0.0025637200000000, 0.0046574000000000, 0.0013505900000000 ] - [ -0.0032963300000000, 0.0063594800000000, -0.0005656800000000 ] - [ 0.0021783000000000, 0.0003645700000000, 0.0018629000000000 ] - [ 0.0049784900000000, 0.0002486300000000, -0.0025212300000000 ] - [ 0.0222724700000000, -0.0046724900000000, 0.0007841600000000 ] - [ 0.0019484800000000, -0.0005920000000000, -0.0008262200000000 ] - [ 0.0030423900000000, -0.0030097100000000, -0.0007458100000000 ] - [ 0.0000464300000000, 0.0014308600000000, -0.0008488600000000 ] - [ 0.0003650600000000, 0.0012486400000000, 0.0009740700000000 ] - [ 0.0004148000000000, 0.0008709000000000, 0.0006345500000000 ] - [ 0.0033362100000000, -0.0000968200000000, -0.0002001000000000 ] - [ 0.0028910400000000, -0.0002336900000000, 0.0015964400000000 ] - [ 0.0024415200000000, -0.0000793600000000, -0.0007772800000000 ] - [ -0.0012873800000000, -0.0009380800000000, -0.0008605200000000 ] - [ -0.0034198300000000, -0.0013124700000000, -0.0012802300000000 ] - [ -0.0032902400000000, -0.0013097800000000, -0.0003869000000000 ] - [ -0.0001361600000000, 0.0003209800000000, 0.0002000600000000 ] - [ 0.0031918000000000, -0.0103043600000000, -0.0302258400000000 ] - [ 0.0003790700000000, 0.0000089800000000, -0.0003329000000000 ] - [ 0.0016798500000000, 0.0003368200000000, 0.0019320100000000 ] - [ 0.0253968900000000, -0.0440604900000000, -0.0001543000000000 ] - [ 0.0274634800000000, -0.0454241300000000, -0.0014530800000000 ] - [ 0.0255551200000000, 0.0440315500000000, -0.0033990500000000 ] - [ 0.0274073400000000, 0.0364992500000000, 0.0257347900000000 ] - [ -0.0507548600000000, -0.0003456700000000, 0.0001590000000000 ] - [ -0.0528318900000000, -0.0024044500000000, -0.0018213000000000 ] - [ -0.0238017000000000, -0.0171604600000000, 0.0020032400000000 ] - [ -0.0009343100000000, -0.0003892800000000, 0.0005952800000000 ] - [ -0.0001638100000000, -0.0003944700000000, -0.0003645600000000 ] - [ -0.0002573200000000, -0.0004892800000000, -0.0011418200000000 ] - [ 0.0004022900000000, -0.0045772400000000, -0.0021958800000000 ] - [ 0.0002983400000000, -0.0040744900000000, 0.0004200500000000 ] - [ 0.0095167300000000, -0.0478543200000000, 0.0026735800000000 ] - [ 0.0001013400000000, -0.0008023500000000, 0.0005667500000000 ] - [ -0.0004295500000000, -0.0037930300000000, 0.0003161800000000 ] - [ -0.0001060700000000, -0.0001056900000000, 0.0006067600000000 ] - [ -0.0119757100000000, -0.0031925900000000, -0.0013105800000000 ] - [ -0.0004332500000000, 0.0000259100000000, 0.0019961500000000 ] - [ -0.0017980400000000, -0.0001979000000000, -0.0015317000000000 ] - [ -0.0016021500000000, -0.0001816900000000, -0.0024962300000000 ] - [ 0.0005029600000000, -0.0011795900000000, -0.0036477400000000 ] - [ 0.0011302600000000, -0.0032937500000000, 0.0150765900000000 ] - [ 0.0784778900000000, -0.1893649600000000, -0.0531845600000000 ] - [ 0.0001316400000000, -0.0004281500000000, 0.0017971400000000 ] - [ 0.0023377800000000, -0.0027296700000000, -0.0012224700000000 ] - [ -0.0000678200000000, -0.0005846700000000, 0.0002681600000000 ] - [ -0.0015711500000000, 0.0029013700000000, -0.0009105400000000 ] - [ 0.0000500400000000, 0.0003603300000000, 0.0002680500000000 ] - [ -0.0001905000000000, 0.0003882200000000, -0.0000257800000000 ] - [ -0.0012053400000000, -0.0028427900000000, 0.0012159100000000 ] - [ -0.0003249200000000, -0.0007839300000000, 0.0000002800000000 ] - [ 0.0019512400000000, -0.0027551200000000, 0.0007100700000000 ] - [ -0.0008992900000000, -0.0030178500000000, -0.0017569800000000 ] - [ -0.0001131400000000, 0.0000693400000000, 0.0002921000000000 ] - [ 0.0003338000000000, 0.0002129500000000, 0.0000571100000000 ] - [ -0.0015447100000000, 0.0030499700000000, 0.0002917900000000 ] - [ -0.0460541900000000, 0.0676305500000000, 0.0091239300000000 ] - [ -0.0260308100000000, 0.0456899300000000, 0.0082671700000000 ] - [ 0.0545081900000000, 0.0025617200000000, -0.0096366300000000 ] - [ 0.0557242500000000, 0.0038782400000000, -0.0050973100000000 ] - [ 0.0770984300000000, 0.0266553500000000, 0.0086395700000000 ] - [ 0.0526465500000000, 0.0006222200000000, 0.0082487300000000 ] - [ -0.0050031000000000, -0.0868828400000000, 0.0096575200000000 ] - [ -0.0258835200000000, -0.0449742900000000, 0.0082886100000000 ] - [ -0.0264630400000000, 0.0486806300000000, -0.0094620700000000 ] - [ -0.0282743000000000, 0.0485271800000000, -0.0055425300000000 ] - [ -0.0252895000000000, -0.0466781500000000, 0.0096007100000000 ] - [ -0.0235919200000000, -0.0450947500000000, -0.0212044700000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0530938900000000, 0.0000062800000000, -0.0021340800000000 ] - [ -0.0530491400000000, 0.0001498700000000, 0.0026547000000000 ] - [ 0.0232576000000000, 0.0578686900000000, 0.0064282700000000 ] - [ 0.0267378400000000, 0.0456609600000000, 0.0048114500000000 ] - [ 0.0264537600000000, -0.0461956600000000, -0.0024210300000000 ] - [ 0.0262966400000000, -0.0460944800000000, 0.0029436000000000 ] - [ 0.0277769600000000, -0.0707717200000000, -0.0821399000000000 ] - [ -0.0013871500000000, 0.0011329200000000, 0.0002170400000000 ] - [ 0.0041233400000000, -0.0008685800000000, -0.0077402900000000 ] - [ 0.0017246400000000, 0.0006403000000000, 0.0000703200000000 ] - [ -0.0012237200000000, -0.0046167600000000, -0.0077410000000000 ] - [ -0.0003129100000000, -0.0018046800000000, 0.0000706100000000 ] - [ -0.0014749800000000, -0.0012010100000000, 0.0012250200000000 ] - [ -0.0014315900000000, -0.0010625000000000, 0.0007461400000000 ] - [ -0.0005632500000000, -0.0028004700000000, 0.0013918000000000 ] - [ 0.0021299600000000, 0.0006937200000000, 0.0029557400000000 ] - [ -0.0014422300000000, 0.0016769900000000, 0.0037598700000000 ] - [ -0.0009633400000000, -0.0002240200000000, 0.0030250900000000 ] - [ 0.0025520600000000, 0.0000374400000000, 0.0013923300000000 ] - [ -0.0016708200000000, 0.0010598200000000, 0.0029566300000000 ] - [ 0.0000542700000000, -0.0000596800000000, -0.0038730000000000 ] - [ 0.0016783100000000, -0.0006353600000000, 0.0000939900000000 ] - [ -0.0002204700000000, 0.0017161500000000, -0.0016113700000000 ] - [ -0.0002936300000000, 0.0017950500000000, -0.0000618900000000 ] - [ -0.0002696900000000, 0.0019514800000000, 0.0010245400000000 ] - [ -0.0000572200000000, 0.0016856100000000, 0.0006909700000000 ] - [ 0.0006544000000000, -0.0005054000000000, 0.0014351500000000 ] - [ 0.0024490200000000, -0.0006201100000000, 0.0011889100000000 ] - [ -0.0014748800000000, -0.0010273800000000, -0.0019210500000000 ] - [ -0.0014032600000000, -0.0011701700000000, -0.0000134900000000 ] - [ 0.0011769900000000, 0.0010244700000000, -0.0001346800000000 ] - [ -0.0011541700000000, -0.0007267900000000, -0.0003042700000000 ] - [ 0.0001065800000000, -0.0002937900000000, 0.0020221200000000 ] - [ -0.0066779600000000, 0.0173405700000000, 0.0226187600000000 ] - [ -0.0001141400000000, 0.0000067100000000, 0.0014658100000000 ] - [ 0.0000169400000000, -0.0001321300000000, -0.0017830800000000 ] - [ 0.0254476100000000, -0.0438522100000000, 0.0025439400000000 ] - [ 0.0249332700000000, -0.0436524400000000, -0.0029478600000000 ] - [ 0.0251637100000000, 0.0442798100000000, 0.0046164400000000 ] - [ 0.0294349700000000, 0.0316762000000000, 0.0100674900000000 ] - [ -0.0507145500000000, -0.0000007200000000, 0.0023669700000000 ] - [ -0.0503319000000000, 0.0001656100000000, -0.0030909900000000 ] - [ -0.0001476600000000, -0.0005302000000000, -0.0029276300000000 ] - [ -0.0000211100000000, 0.0001823200000000, 0.0015081400000000 ] - [ -0.0000700700000000, -0.0002812000000000, -0.0004401100000000 ] - [ -0.0000711300000000, 0.0001418500000000, -0.0005972300000000 ] - [ -0.0001106800000000, 0.0024317000000000, 0.0002721500000000 ] - [ -0.0000182600000000, -0.0022358700000000, 0.0001684700000000 ] - [ -0.0003294800000000, 0.0000491900000000, 0.0007516400000000 ] - [ 0.0001666500000000, 0.0000732700000000, 0.0015529200000000 ] - [ 0.0001763400000000, -0.0000967200000000, -0.0003707100000000 ] - [ -0.0001120600000000, -0.0001233100000000, 0.0013931400000000 ] - [ 0.0004932600000000, 0.0001883300000000, 0.0043609200000000 ] - [ 0.0000035700000000, 0.0000103700000000, 0.0002170700000000 ] - [ 0.0006606600000000, -0.0001320500000000, -0.0030228500000000 ] - [ -0.0006844700000000, 0.0000238100000000, -0.0010715500000000 ] - [ -0.0007643300000000, 0.0021082700000000, -0.0047040400000000 ] - [ -0.0003850200000000, 0.0007890400000000, -0.0135166300000000 ] - [ -0.0251106600000000, 0.0643604400000000, 0.0545520900000000 ] - [ 0.0000004100000000, 0.0000019700000000, -0.0002048000000000 ] - [ 0.0011380600000000, 0.0002904400000000, 0.0007031200000000 ] - [ -0.0003563300000000, -0.0003167200000000, -0.0006897100000000 ] - [ 0.0005147300000000, 0.0000543300000000, 0.0005097500000000 ] - [ 0.0003057400000000, -0.0001177500000000, -0.0006723000000000 ] - [ -0.0004574800000000, 0.0004896500000000, -0.0006440800000000 ] - [ 0.0021164800000000, 0.0016709100000000, -0.0000740000000000 ] - [ -0.0001609900000000, -0.0004135700000000, -0.0006527200000000 ] - [ -0.0027649800000000, -0.0013489000000000, 0.0002206100000000 ] - [ -0.0022037600000000, -0.0003271600000000, 0.0001085800000000 ] - [ 0.0000015700000000, 0.0003992500000000, -0.0006797000000000 ] - [ 0.0006726500000000, 0.0000042500000000, -0.0005396800000000 ] - [ 0.0005871300000000, -0.0006093800000000, 0.0008268300000000 ] - [ -0.0259950100000000, 0.0457536600000000, 0.0122699200000000 ] - [ -0.0262996200000000, 0.0455582400000000, 0.0031390900000000 ] - [ 0.0519445800000000, -0.0001333000000000, -0.0079730400000000 ] - [ 0.0515041500000000, -0.0010959900000000, -0.0072710900000000 ] - [ 0.0521181500000000, 0.0001583300000000, 0.0118799000000000 ] - [ 0.0525995900000000, -0.0000580900000000, 0.0034338400000000 ] - [ -0.0234646000000000, -0.0534524300000000, 0.0280067400000000 ] - [ -0.0264399800000000, -0.0457276600000000, 0.0014082500000000 ] - [ -0.0270374000000000, 0.0444653700000000, -0.0078384300000000 ] - [ -0.0235958800000000, 0.0460328200000000, -0.0075663800000000 ] - [ -0.0252854500000000, -0.0485135000000000, -0.0165391800000000 ] - [ -0.0259612800000000, -0.0419766100000000, -0.0161530400000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0532708100000000, -0.0000051800000000, 0.0021634800000000 ] - [ -0.0533131800000000, -0.0001475000000000, -0.0026573200000000 ] - [ 0.0299525300000000, 0.0341423800000000, -0.0064063600000000 ] - [ 0.0264459800000000, 0.0464495900000000, -0.0048096200000000 ] - [ 0.0267324900000000, -0.0459113600000000, 0.0024573900000000 ] - [ 0.0268831800000000, -0.0460174600000000, -0.0029475300000000 ] - [ -0.0302231200000000, 0.0719158900000000, 0.0811952500000000 ] - [ -0.0013211600000000, 0.0008358600000000, -0.0016045400000000 ] - [ -0.0010055300000000, 0.0021738000000000, 0.0063388100000000 ] - [ 0.0013334000000000, 0.0007197700000000, -0.0014570900000000 ] - [ 0.0008623700000000, 0.0012024400000000, 0.0063382500000000 ] - [ -0.0000410000000000, -0.0015284200000000, -0.0014561500000000 ] - [ -0.0012339900000000, -0.0007688500000000, 0.0001602700000000 ] - [ -0.0012791800000000, -0.0009121800000000, 0.0006354900000000 ] - [ 0.0002127700000000, -0.0005205100000000, -0.0000087900000000 ] - [ -0.0024649500000000, -0.0040098100000000, -0.0015538900000000 ] - [ -0.0012610600000000, 0.0002689300000000, -0.0024114300000000 ] - [ -0.0017399800000000, 0.0021801700000000, -0.0016349100000000 ] - [ 0.0004973300000000, 0.0013305900000000, -0.0000081500000000 ] - [ 0.0047057200000000, 0.0003010200000000, -0.0015541700000000 ] - [ 0.0029577000000000, -0.0012895200000000, 0.0024873300000000 ] - [ 0.0013811500000000, -0.0007249500000000, -0.0014801900000000 ] - [ -0.0001353800000000, 0.0016058300000000, 0.0002228900000000 ] - [ -0.0000593200000000, 0.0015353000000000, -0.0013241700000000 ] - [ -0.0000835400000000, 0.0013774100000000, 0.0003628000000000 ] - [ -0.0002962600000000, 0.0016462200000000, 0.0006921200000000 ] - [ 0.0024061900000000, -0.0008598100000000, -0.0000476000000000 ] - [ 0.0006130400000000, -0.0007403700000000, 0.0001952000000000 ] - [ -0.0012338300000000, -0.0009380100000000, 0.0005361200000000 ] - [ -0.0013072000000000, -0.0008029500000000, -0.0013727300000000 ] - [ -0.0012795700000000, -0.0008635600000000, -0.0013759500000000 ] - [ 0.0010517400000000, 0.0008913800000000, -0.0012116500000000 ] - [ -0.0001090400000000, 0.0002981300000000, -0.0020274200000000 ] - [ 0.0065368200000000, -0.0169823400000000, -0.0222255300000000 ] - [ 0.0001153400000000, -0.0000067200000000, -0.0014650500000000 ] - [ -0.0000172800000000, 0.0001304200000000, 0.0017664300000000 ] - [ 0.0251571300000000, -0.0438008200000000, -0.0025389200000000 ] - [ 0.0256744600000000, -0.0439968300000000, 0.0029115500000000 ] - [ 0.0254451700000000, 0.0433697800000000, -0.0046171800000000 ] - [ 0.0212371800000000, 0.0558246800000000, -0.0099801900000000 ] - [ -0.0504984800000000, 0.0000009600000000, -0.0023631300000000 ] - [ -0.0508827300000000, -0.0001648200000000, 0.0030604800000000 ] - [ 0.0000964400000000, 0.0007529500000000, 0.0044332400000000 ] - [ -0.0000790600000000, -0.0000140400000000, 0.0000049300000000 ] - [ -0.0000281100000000, 0.0001128200000000, -0.0010723100000000 ] - [ -0.0000274300000000, -0.0003127300000000, -0.0009189900000000 ] - [ 0.0003059600000000, -0.0024416000000000, -0.0017813900000000 ] - [ 0.0002121100000000, 0.0022216500000000, -0.0016827000000000 ] - [ 0.0005173100000000, 0.0000656000000000, 0.0007283800000000 ] - [ 0.0000286900000000, -0.0000757600000000, -0.0000398700000000 ] - [ -0.0002656900000000, -0.0000636500000000, 0.0018832200000000 ] - [ 0.0000125100000000, -0.0000454300000000, 0.0001205200000000 ] - [ -0.0004740800000000, -0.0001710400000000, -0.0009439800000000 ] - [ -0.0000033300000000, -0.0000066100000000, 0.0031782400000000 ] - [ -0.0006608700000000, 0.0001385600000000, -0.0003740000000000 ] - [ 0.0006840800000000, -0.0000175900000000, -0.0023143500000000 ] - [ 0.0007753800000000, -0.0021256700000000, 0.0013285400000000 ] - [ 0.0003802600000000, -0.0007678300000000, 0.0100447800000000 ] - [ 0.0249613700000000, -0.0639608300000000, -0.0518554600000000 ] - [ 0.0000027500000000, 0.0000013400000000, 0.0036030900000000 ] - [ -0.0014221700000000, -0.0008389800000000, -0.0007480800000000 ] - [ 0.0000265800000000, -0.0002514300000000, 0.0006893000000000 ] - [ 0.0001429200000000, -0.0000551900000000, -0.0005216200000000 ] - [ 0.0003498700000000, 0.0001171400000000, 0.0006719100000000 ] - [ -0.0001527300000000, 0.0005695900000000, 0.0006451900000000 ] - [ -0.0027296700000000, -0.0006061000000000, 0.0000906600000000 ] - [ -0.0004513800000000, -0.0006441900000000, 0.0006540200000000 ] - [ 0.0021559200000000, 0.0002984300000000, -0.0002008700000000 ] - [ 0.0018544900000000, 0.0008909200000000, -0.0001380900000000 ] - [ -0.0003287200000000, 0.0001699700000000, 0.0006791700000000 ] - [ 0.0005491200000000, -0.0000045200000000, 0.0005391100000000 ] - [ 0.0006381000000000, 0.0006051100000000, -0.0008151800000000 ] - [ -0.0263440200000000, 0.0447416300000000, 0.0022188800000000 ] - [ -0.0259763200000000, 0.0449928500000000, 0.0113512300000000 ] - [ 0.0526090100000000, 0.0001311500000000, -0.0065411900000000 ] - [ 0.0530461500000000, 0.0010874600000000, -0.0071975800000000 ] - [ 0.0524475900000000, -0.0001494800000000, 0.0026106100000000 ] - [ 0.0519584600000000, 0.0000593500000000, 0.0110566200000000 ] - [ -0.0288952700000000, -0.0368508700000000, -0.0135570400000000 ] - [ -0.0258384600000000, -0.0448173400000000, 0.0130839000000000 ] - [ -0.0252344000000000, 0.0460769400000000, -0.0066805300000000 ] - [ -0.0286665900000000, 0.0445218300000000, -0.0068981200000000 ] - [ -0.0270008400000000, -0.0419896600000000, 0.0020206000000000 ] - [ -0.0263209900000000, -0.0485533000000000, 0.0016610100000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0502963900000000, 0.0067004300000000, -0.0327512700000000 ] - [ -0.0533907000000000, -0.0003398500000000, 0.0042251900000000 ] - [ 0.0329841800000000, 0.0482182800000000, 0.0370052200000000 ] - [ 0.0260919500000000, 0.0460948800000000, -0.0040412700000000 ] - [ 0.0252511200000000, -0.0472742200000000, 0.0012608600000000 ] - [ 0.0262839100000000, -0.0462846900000000, -0.0000128300000000 ] - [ -0.0024436100000000, 0.0042587000000000, 0.0005612500000000 ] - [ -0.0025776600000000, 0.0040352000000000, -0.0017715800000000 ] - [ 0.0017573300000000, 0.0008196400000000, -0.0008284500000000 ] - [ 0.0017892800000000, 0.0006565400000000, -0.0004567200000000 ] - [ 0.0022873200000000, 0.0012726400000000, -0.0026742100000000 ] - [ 0.0018512200000000, 0.0010871200000000, 0.0013222800000000 ] - [ 0.0019570400000000, -0.0032806300000000, 0.0004440600000000 ] - [ -0.0013125800000000, -0.0010894800000000, 0.0007299600000000 ] - [ 0.0241657900000000, 0.0263153400000000, 0.0004596000000000 ] - [ 0.0002280700000000, -0.0011254800000000, 0.0007638600000000 ] - [ -0.0019482700000000, 0.0280567500000000, 0.0007912300000000 ] - [ -0.0016528200000000, 0.0018555800000000, 0.0006356400000000 ] - [ 0.0045645300000000, 0.0010626500000000, 0.0007905700000000 ] - [ 0.0015353900000000, 0.0007463500000000, 0.0006695700000000 ] - [ 0.0056532300000000, 0.0000293100000000, 0.0015539800000000 ] - [ 0.0051710900000000, -0.0002648300000000, -0.0025470100000000 ] - [ 0.0020783500000000, -0.0003477800000000, -0.0020998400000000 ] - [ 0.0018828000000000, -0.0003936900000000, 0.0005856400000000 ] - [ 0.0351603600000000, -0.0087130100000000, 0.0000670200000000 ] - [ 0.0003918100000000, 0.0010342300000000, 0.0007641700000000 ] - [ 0.0476030600000000, 0.0067288100000000, 0.0004822000000000 ] - [ 0.0022459200000000, -0.0006003500000000, 0.0006348000000000 ] - [ -0.0007814900000000, -0.0014609900000000, -0.0006883900000000 ] - [ -0.0009845700000000, -0.0014530700000000, -0.0006862400000000 ] - [ -0.2424472000000000, -0.0942842900000000, -0.0061972100000000 ] - [ -0.0020496000000000, -0.0010512800000000, -0.0007175200000000 ] - [ 0.0005920000000000, 0.0030417700000000, 0.0001611100000000 ] - [ 0.0001811800000000, 0.0009027500000000, -0.0002611700000000 ] - [ 0.0043068400000000, -0.0013436400000000, -0.0000766200000000 ] - [ 0.0009160000000000, -0.0002896800000000, 0.0003414200000000 ] - [ 0.0242688900000000, -0.0452353500000000, -0.0013413200000000 ] - [ 0.0250266500000000, -0.0440644100000000, 0.0002381800000000 ] - [ 0.0337310100000000, 0.0483550400000000, -0.0335708800000000 ] - [ 0.0251865600000000, 0.0442948800000000, 0.0040874400000000 ] - [ -0.0444968400000000, 0.0077581600000000, 0.0304569300000000 ] - [ -0.0503425100000000, -0.0002430700000000, -0.0036379300000000 ] - [ -0.0094133900000000, -0.0048987400000000, 0.0008570100000000 ] - [ -0.0088238100000000, -0.0043342300000000, 0.0010456300000000 ] - [ -0.0199358500000000, 0.0162370300000000, -0.0006143700000000 ] - [ -0.0009468000000000, 0.0003978000000000, -0.0007314100000000 ] - [ 0.0141718900000000, -0.0360053300000000, -0.0004678300000000 ] - [ 0.0000778500000000, -0.0009943900000000, -0.0007233500000000 ] - [ 0.0000409000000000, -0.0039097700000000, 0.0020445200000000 ] - [ -0.0001296600000000, -0.0038126200000000, -0.0004322100000000 ] - [ -0.0036074200000000, 0.0017946400000000, -0.0003173900000000 ] - [ -0.0036748200000000, 0.0017535700000000, 0.0017091900000000 ] - [ -0.0042964800000000, 0.0011591200000000, 0.0016692300000000 ] - [ -0.0040460300000000, 0.0009673900000000, 0.0011663800000000 ] - [ -0.0250084600000000, 0.0119571000000000, -0.0010532800000000 ] - [ -0.0008337200000000, 0.0003379400000000, -0.0018485800000000 ] - [ -0.0029761500000000, -0.0198968700000000, -0.0015842800000000 ] - [ -0.0001224000000000, -0.0008876200000000, -0.0015371800000000 ] - [ -0.0008462700000000, -0.0039211900000000, 0.0017917500000000 ] - [ -0.0007034400000000, -0.0034236600000000, 0.0013140100000000 ] - [ -0.0005681000000000, -0.0036618700000000, -0.0001605300000000 ] - [ -0.0002012600000000, -0.0008564000000000, -0.0000276500000000 ] - [ -0.0032767900000000, 0.0011303300000000, -0.0000490900000000 ] - [ -0.0002237800000000, 0.0002574100000000, -0.0000368200000000 ] - [ 0.0034028400000000, 0.0003663500000000, 0.0015186400000000 ] - [ -0.0000834900000000, 0.0006446500000000, 0.0000536900000000 ] - [ -0.0008719000000000, -0.0039017300000000, 0.0000339900000000 ] - [ -0.0003764800000000, -0.0011219300000000, -0.0000089600000000 ] - [ 0.0025271600000000, 0.0022503300000000, 0.0008973600000000 ] - [ 0.0000895500000000, 0.0004241000000000, -0.0001462200000000 ] - [ -0.0031378200000000, 0.0010347100000000, 0.0003103300000000 ] - [ 0.0000434600000000, 0.0002426100000000, -0.0000297300000000 ] - [ -0.0231556400000000, 0.0476250500000000, 0.0063006800000000 ] - [ -0.0231593300000000, 0.0475516800000000, 0.0080459700000000 ] - [ 0.0881166100000000, 0.0106303300000000, -0.0073711700000000 ] - [ 0.0531115800000000, 0.0006750800000000, -0.0075594800000000 ] - [ 0.0551999900000000, 0.0026660600000000, 0.0285084000000000 ] - [ 0.0588601400000000, 0.0024041300000000, -0.0133405200000000 ] - [ -0.0217859600000000, -0.0448459600000000, -0.0156445100000000 ] - [ -0.0195943500000000, -0.0413310400000000, 0.0284565900000000 ] - [ -0.0065361900000000, 0.0638932600000000, -0.0076689600000000 ] - [ -0.0253108500000000, 0.0457420600000000, -0.0074171100000000 ] - [ 0.0526711400000000, -0.0236425400000000, -0.0042348900000000 ] - [ -0.0250851100000000, -0.0448821100000000, -0.0073896000000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0559243400000000, -0.0066388200000000, 0.0327638400000000 ] - [ -0.0529626400000000, 0.0003427000000000, -0.0042196600000000 ] - [ 0.0200924200000000, 0.0438800300000000, -0.0366292700000000 ] - [ 0.0270765900000000, 0.0460112900000000, 0.0040137900000000 ] - [ 0.0279142200000000, -0.0448345000000000, -0.0012587200000000 ] - [ 0.0268937500000000, -0.0458227500000000, 0.0000178100000000 ] - [ -0.0002792800000000, -0.0022772800000000, -0.0019212500000000 ] - [ -0.0001453000000000, -0.0020554800000000, 0.0004089500000000 ] - [ 0.0013016900000000, 0.0005365300000000, -0.0005354700000000 ] - [ 0.0012682300000000, 0.0007010200000000, -0.0008984700000000 ] - [ -0.0026356400000000, -0.0046026700000000, 0.0013097700000000 ] - [ -0.0022058800000000, -0.0044240700000000, -0.0026788800000000 ] - [ -0.0046345400000000, 0.0013534200000000, 0.0009131800000000 ] - [ -0.0013983600000000, -0.0008803300000000, 0.0006292000000000 ] - [ -0.0246823500000000, -0.0297075100000000, 0.0009224800000000 ] - [ -0.0005828400000000, -0.0022129300000000, 0.0005928900000000 ] - [ -0.0008985800000000, -0.0259308400000000, 0.0005736000000000 ] - [ -0.0010619000000000, 0.0001195300000000, 0.0007220500000000 ] - [ -0.0015244500000000, 0.0002665800000000, 0.0005673700000000 ] - [ 0.0015242400000000, 0.0006174000000000, 0.0006896400000000 ] - [ -0.0025710000000000, -0.0013886700000000, -0.0029003900000000 ] - [ -0.0020928100000000, -0.0010967200000000, 0.0011731200000000 ] - [ -0.0024152700000000, 0.0036765400000000, 0.0007342800000000 ] - [ -0.0022194200000000, 0.0037195000000000, -0.0019426700000000 ] - [ -0.0357928700000000, 0.0121070700000000, 0.0013255500000000 ] - [ -0.0007417600000000, 0.0022991500000000, 0.0005936200000000 ] - [ -0.0440322300000000, -0.0079743700000000, 0.0009180900000000 ] - [ 0.0008219200000000, -0.0007632400000000, 0.0007230800000000 ] - [ -0.0019218500000000, -0.0005146700000000, -0.0006743400000000 ] - [ -0.0017205400000000, -0.0005193800000000, -0.0006716800000000 ] - [ 0.2370287800000000, 0.0953716100000000, 0.0037812300000000 ] - [ 0.0019392900000000, 0.0012160700000000, -0.0007976000000000 ] - [ -0.0006027900000000, -0.0030491800000000, -0.0001744300000000 ] - [ -0.0001832400000000, -0.0008991800000000, 0.0002571700000000 ] - [ -0.0042682200000000, 0.0013535500000000, 0.0000294600000000 ] - [ -0.0009082800000000, 0.0002887500000000, -0.0003418000000000 ] - [ 0.0263304300000000, -0.0424294900000000, 0.0013353900000000 ] - [ 0.0255788200000000, -0.0435906700000000, -0.0002428700000000 ] - [ 0.0168370400000000, 0.0393354100000000, 0.0331918900000000 ] - [ 0.0254159800000000, 0.0433619400000000, -0.0040612200000000 ] - [ -0.0566437100000000, -0.0077576200000000, -0.0305663100000000 ] - [ -0.0508691700000000, 0.0002427400000000, 0.0036290000000000 ] - [ 0.0092674300000000, 0.0050496900000000, 0.0006455300000000 ] - [ 0.0086847200000000, 0.0045013500000000, 0.0004860700000000 ] - [ 0.0198133700000000, -0.0161775300000000, -0.0009171700000000 ] - [ 0.0008455000000000, -0.0005722000000000, -0.0007851000000000 ] - [ -0.0137487700000000, 0.0354814500000000, -0.0010572100000000 ] - [ 0.0001197700000000, 0.0009831400000000, -0.0007924700000000 ] - [ 0.0001558100000000, 0.0038845700000000, -0.0005251000000000 ] - [ 0.0003237800000000, 0.0037876900000000, 0.0019470100000000 ] - [ 0.0035014700000000, -0.0019610200000000, 0.0018262200000000 ] - [ 0.0035734700000000, -0.0019212500000000, -0.0001857200000000 ] - [ 0.0042711700000000, -0.0011581900000000, 0.0016859400000000 ] - [ 0.0040181600000000, -0.0009632300000000, 0.0022044400000000 ] - [ 0.0248951100000000, -0.0120392900000000, -0.0022473600000000 ] - [ 0.0008285900000000, -0.0003379200000000, -0.0015088300000000 ] - [ 0.0029829500000000, 0.0199022600000000, -0.0017563900000000 ] - [ 0.0001311800000000, 0.0008872600000000, -0.0018183200000000 ] - [ 0.0008537200000000, 0.0039190900000000, 0.0015685900000000 ] - [ 0.0007167500000000, 0.0034271900000000, 0.0020372400000000 ] - [ 0.0002362800000000, 0.0030744900000000, 0.0001567000000000 ] - [ -0.0001265200000000, 0.0002880200000000, 0.0000266100000000 ] - [ 0.0039193400000000, -0.0011169600000000, 0.0000335900000000 ] - [ 0.0008750600000000, -0.0002554100000000, 0.0000356600000000 ] - [ -0.0040427100000000, 0.0007927400000000, -0.0016178400000000 ] - [ -0.0005279600000000, 0.0004155500000000, -0.0000505100000000 ] - [ 0.0002534200000000, 0.0028217300000000, -0.0000327800000000 ] - [ -0.0002360600000000, 0.0000596400000000, 0.0000092000000000 ] - [ -0.0028871500000000, -0.0016181300000000, -0.0008219700000000 ] - [ -0.0004145000000000, 0.0001412300000000, 0.0001416600000000 ] - [ 0.0043527900000000, -0.0010234300000000, -0.0002952400000000 ] - [ 0.0011789400000000, -0.0002411800000000, 0.0000292500000000 ] - [ -0.0290988700000000, 0.0429195500000000, 0.0081981300000000 ] - [ -0.0290958700000000, 0.0429867100000000, 0.0064247500000000 ] - [ 0.0134433300000000, -0.0144135600000000, -0.0067834200000000 ] - [ 0.0514208500000000, -0.0006697300000000, -0.0069274100000000 ] - [ 0.0493308300000000, -0.0026602600000000, -0.0139300600000000 ] - [ 0.0456536400000000, -0.0024161600000000, 0.0277776000000000 ] - [ -0.0304372300000000, -0.0456727800000000, 0.0300187900000000 ] - [ -0.0325996900000000, -0.0491558800000000, -0.0138658100000000 ] - [ -0.0454976800000000, 0.0267510000000000, -0.0068165200000000 ] - [ -0.0269515400000000, 0.0447895600000000, -0.0070707200000000 ] - [ -0.0969150500000000, -0.0642832100000000, -0.0096485900000000 ] - [ -0.0271719700000000, -0.0456370100000000, -0.0070998800000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0610867200000000, -0.0083105200000000, 0.0094192100000000 ] - [ -0.0532026600000000, 0.0000542800000000, 0.0043204200000000 ] - [ 0.0377404800000000, 0.0487473900000000, 0.0094192100000000 ] - [ 0.0265543200000000, 0.0461020000000000, 0.0043204200000000 ] - [ 0.0266717600000000, -0.0461968400000000, -0.0024056300000000 ] - [ 0.0265687200000000, -0.0460183800000000, 0.0024495300000000 ] - [ -0.0013817300000000, 0.0015552200000000, -0.0000740900000000 ] - [ -0.0013814100000000, 0.0005287600000000, -0.0002363800000000 ] - [ 0.0011246100000000, 0.0009242700000000, -0.0003779300000000 ] - [ 0.0018999900000000, 0.0003928200000000, -0.0005298800000000 ] - [ -0.0012771400000000, -0.0026768700000000, 0.0003353600000000 ] - [ 0.0006160200000000, -0.0007660300000000, 0.0002317600000000 ] - [ -0.0012476400000000, -0.0005322000000000, -0.0004316500000000 ] - [ -0.0013120300000000, -0.0008214500000000, 0.0013293600000000 ] - [ -0.0015350600000000, -0.0029603300000000, 0.0007145700000000 ] - [ -0.0000195900000000, -0.0015235000000000, 0.0014892000000000 ] - [ -0.0009710400000000, 0.0026041400000000, -0.0029896300000000 ] - [ -0.0013018200000000, 0.0008116100000000, 0.0014459500000000 ] - [ 0.0010847200000000, 0.0008143900000000, -0.0004316500000000 ] - [ 0.0013674100000000, 0.0007255300000000, 0.0013293600000000 ] - [ 0.0029568100000000, -0.0002324000000000, 0.0003353600000000 ] - [ 0.0003553900000000, -0.0009165000000000, 0.0002317600000000 ] - [ -0.0006560000000000, 0.0019742200000000, -0.0000740900000000 ] - [ 0.0002327800000000, 0.0014607200000000, -0.0002363800000000 ] - [ -0.0017697300000000, 0.0021430200000000, -0.0029896300000000 ] - [ -0.0000519600000000, 0.0015332100000000, 0.0014459500000000 ] - [ 0.0033312500000000, -0.0001507600000000, 0.0007145700000000 ] - [ 0.0013291800000000, -0.0007447800000000, 0.0014892000000000 ] - [ -0.0013627500000000, -0.0005118100000000, -0.0003779300000000 ] - [ -0.0012901900000000, -0.0014490300000000, -0.0005298800000000 ] - [ -0.0048918200000000, 0.0084728800000000, -0.0559537000000000 ] - [ -0.0000084600000000, 0.0000146500000000, 0.0000971300000000 ] - [ -0.0002249000000000, -0.0002704500000000, -0.0017722100000000 ] - [ -0.0001409100000000, -0.0000442500000000, 0.0016360400000000 ] - [ 0.0003466700000000, 0.0000595400000000, -0.0017722100000000 ] - [ 0.0001087700000000, 0.0000999000000000, 0.0016360400000000 ] - [ 0.0254796800000000, -0.0441321100000000, -0.0021957300000000 ] - [ 0.0252775100000000, -0.0437819400000000, 0.0021371000000000 ] - [ 0.0153647500000000, 0.0409344500000000, 0.0053192300000000 ] - [ 0.0254297700000000, 0.0438449900000000, 0.0039071100000000 ] - [ -0.0431326500000000, 0.0071609600000000, 0.0053192300000000 ] - [ -0.0506857600000000, -0.0001003300000000, 0.0039071100000000 ] - [ -0.0001538900000000, 0.0002665400000000, 0.0022571300000000 ] - [ -0.0003265100000000, 0.0005655300000000, 0.0020430700000000 ] - [ 0.0000814800000000, 0.0003671300000000, -0.0044635100000000 ] - [ -0.0000194900000000, -0.0000312200000000, -0.0000854000000000 ] - [ -0.0003586800000000, 0.0001130000000000, -0.0044635100000000 ] - [ 0.0000367800000000, 0.0000012700000000, -0.0000854000000000 ] - [ 0.0003112700000000, -0.0013654800000000, 0.0012276600000000 ] - [ -0.0001417500000000, 0.0012299700000000, 0.0011843300000000 ] - [ 0.0010269100000000, -0.0009523100000000, 0.0012276600000000 ] - [ -0.0009943100000000, 0.0007377400000000, 0.0011843300000000 ] - [ -0.0003958100000000, -0.0005747300000000, 0.0004809400000000 ] - [ 0.0000464100000000, 0.0005372200000000, 0.0021987400000000 ] - [ -0.0009322700000000, -0.0009089200000000, 0.0018984400000000 ] - [ 0.0000446700000000, 0.0000219800000000, -0.0032533700000000 ] - [ 0.0012532900000000, 0.0003529100000000, 0.0018984400000000 ] - [ -0.0000413700000000, -0.0000276900000000, -0.0032533700000000 ] - [ 0.0006956300000000, 0.0000554100000000, 0.0004809400000000 ] - [ -0.0004884500000000, 0.0002284200000000, 0.0021987400000000 ] - [ -0.0004138200000000, -0.0002489600000000, 0.0004719200000000 ] - [ -0.0001054700000000, -0.0002710500000000, -0.0005701800000000 ] - [ 0.0004225200000000, 0.0002339000000000, 0.0004719200000000 ] - [ 0.0002874700000000, -0.0000441800000000, -0.0005701800000000 ] - [ 0.0014105000000000, -0.0024430600000000, 0.0049221900000000 ] - [ -0.0002322400000000, 0.0004022500000000, -0.0006030100000000 ] - [ -0.0001547500000000, -0.0005794200000000, 0.0006204000000000 ] - [ -0.0003611900000000, -0.0005477100000000, -0.0005151200000000 ] - [ 0.0000889800000000, -0.0001541300000000, 0.0013704500000000 ] - [ -0.0002293800000000, 0.0003972900000000, -0.0007018300000000 ] - [ 0.0005791700000000, -0.0001557000000000, 0.0006204000000000 ] - [ 0.0006549200000000, 0.0000389400000000, -0.0005151200000000 ] - [ -0.0265912800000000, 0.0460574600000000, 0.0069405300000000 ] - [ -0.0257600200000000, 0.0446176700000000, 0.0063796900000000 ] - [ 0.0444711000000000, -0.0073024700000000, 0.0154275800000000 ] - [ 0.0518275100000000, 0.0000238800000000, -0.0125200100000000 ] - [ 0.0529992700000000, 0.0009448500000000, -0.0014640200000000 ] - [ 0.0526962300000000, -0.0014032600000000, -0.0010382600000000 ] - [ -0.0273179000000000, -0.0454262900000000, -0.0014640200000000 ] - [ -0.0251328600000000, -0.0463379000000000, -0.0010382600000000 ] - [ -0.0258737200000000, 0.0448145900000000, -0.0026912800000000 ] - [ -0.0259717400000000, 0.0449843700000000, -0.0107187600000000 ] - [ -0.0159114300000000, -0.0421643400000000, 0.0154275800000000 ] - [ -0.0259344400000000, -0.0448720000000000, -0.0125200100000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0454119600000000, 0.0081721400000000, -0.0092973700000000 ] - [ -0.0531640600000000, -0.0000541400000000, -0.0043274800000000 ] - [ 0.0156287000000000, 0.0434139800000000, -0.0092973700000000 ] - [ 0.0266289200000000, 0.0460143600000000, -0.0043274800000000 ] - [ 0.0265112900000000, -0.0459189100000000, 0.0023712200000000 ] - [ 0.0266146900000000, -0.0460980000000000, -0.0024431500000000 ] - [ -0.0013145900000000, 0.0003866200000000, -0.0013155100000000 ] - [ -0.0013171200000000, 0.0014188900000000, -0.0011430600000000 ] - [ 0.0019038800000000, 0.0004459300000000, -0.0010103500000000 ] - [ 0.0011324300000000, 0.0009763600000000, -0.0008508600000000 ] - [ 0.0009300500000000, -0.0006462300000000, -0.0017183400000000 ] - [ -0.0009609100000000, -0.0025575600000000, -0.0016186800000000 ] - [ -0.0014718100000000, -0.0014246000000000, 0.0018214900000000 ] - [ -0.0013874600000000, -0.0011218500000000, 0.0000554700000000 ] - [ 0.0013222400000000, -0.0002153500000000, 0.0006906300000000 ] - [ -0.0003161800000000, -0.0017882900000000, -0.0001050000000000 ] - [ -0.0017396500000000, -0.0006992100000000, 0.0043703900000000 ] - [ -0.0013961000000000, 0.0011273300000000, -0.0000583000000000 ] - [ 0.0019696500000000, 0.0005623300000000, 0.0018214900000000 ] - [ 0.0016652800000000, 0.0006406500000000, 0.0000554700000000 ] - [ 0.0000946200000000, -0.0011285600000000, -0.0017183400000000 ] - [ 0.0026953600000000, -0.0004466100000000, -0.0016186800000000 ] - [ 0.0003224700000000, 0.0013317800000000, -0.0013155100000000 ] - [ -0.0005702300000000, 0.0018501000000000, -0.0011430600000000 ] - [ 0.0014753600000000, 0.0011569700000000, 0.0043703900000000 ] - [ -0.0002782500000000, 0.0017727200000000, -0.0000583000000000 ] - [ -0.0004746200000000, -0.0012527700000000, 0.0006906300000000 ] - [ 0.0017067900000000, -0.0006203300000000, -0.0001050000000000 ] - [ -0.0013381300000000, -0.0014258400000000, -0.0010103500000000 ] - [ -0.0014117700000000, -0.0004925300000000, -0.0008508600000000 ] - [ 0.0050805500000000, -0.0087997800000000, 0.0547459300000000 ] - [ -0.0000897500000000, 0.0001554400000000, -0.0016113400000000 ] - [ 0.0002316200000000, 0.0002774700000000, 0.0018111400000000 ] - [ 0.0001382900000000, 0.0000426700000000, -0.0016371900000000 ] - [ -0.0003561000000000, -0.0000618500000000, 0.0018111400000000 ] - [ -0.0001060900000000, -0.0000984300000000, -0.0016371900000000 ] - [ 0.0251221700000000, -0.0435128800000000, 0.0022318300000000 ] - [ 0.0253267900000000, -0.0438672800000000, -0.0021452400000000 ] - [ 0.0353673300000000, 0.0467586300000000, -0.0053513600000000 ] - [ 0.0251763000000000, 0.0438050900000000, -0.0039042500000000 ] - [ -0.0581778300000000, -0.0072496900000000, -0.0053513600000000 ] - [ -0.0505244700000000, 0.0000992300000000, -0.0039042500000000 ] - [ 0.0000560800000000, -0.0000971300000000, -0.0007558000000000 ] - [ 0.0002323600000000, -0.0004024700000000, -0.0005320600000000 ] - [ -0.0002219700000000, -0.0004894900000000, 0.0029539200000000 ] - [ -0.0000742900000000, -0.0001439500000000, -0.0014295200000000 ] - [ 0.0005348900000000, -0.0000525100000000, 0.0029539200000000 ] - [ 0.0001618100000000, -0.0000076400000000, -0.0014295200000000 ] - [ -0.0001122200000000, 0.0013561400000000, 0.0002834800000000 ] - [ 0.0003431300000000, -0.0012376700000000, 0.0003352000000000 ] - [ -0.0011183400000000, 0.0007752600000000, 0.0002834800000000 ] - [ 0.0009002900000000, -0.0009159900000000, 0.0003352000000000 ] - [ 0.0003876900000000, 0.0005737800000000, 0.0029521400000000 ] - [ -0.0000483500000000, -0.0005392600000000, 0.0012033200000000 ] - [ 0.0009709300000000, 0.0009378100000000, -0.0053870200000000 ] - [ -0.0000497300000000, -0.0000195500000000, -0.0001728400000000 ] - [ -0.0012976300000000, -0.0003719500000000, -0.0053870200000000 ] - [ 0.0000418000000000, 0.0000332900000000, -0.0001728400000000 ] - [ -0.0006907500000000, -0.0000488600000000, 0.0029521400000000 ] - [ 0.0004911900000000, -0.0002277600000000, 0.0012033200000000 ] - [ 0.0000876500000000, -0.0003166400000000, -0.0004558900000000 ] - [ -0.0002231100000000, -0.0002967000000000, 0.0005696000000000 ] - [ 0.0002304000000000, -0.0002342300000000, -0.0004558900000000 ] - [ 0.0003685000000000, 0.0000448700000000, 0.0005696000000000 ] - [ -0.0021234300000000, 0.0036778900000000, -0.0050718100000000 ] - [ -0.0003769100000000, 0.0006528300000000, 0.0006035400000000 ] - [ -0.0004534100000000, -0.0004750700000000, -0.0006344200000000 ] - [ -0.0002488300000000, -0.0005080500000000, 0.0005162200000000 ] - [ -0.0004521300000000, 0.0007831200000000, -0.0012985500000000 ] - [ -0.0000976600000000, 0.0001691600000000, 0.0007031200000000 ] - [ 0.0006381300000000, 0.0001551300000000, -0.0006344200000000 ] - [ 0.0005643900000000, -0.0000385300000000, 0.0005162200000000 ] - [ -0.0256912000000000, 0.0444984600000000, 0.0075839800000000 ] - [ -0.0265252300000000, 0.0459430500000000, 0.0080889800000000 ] - [ 0.0606772600000000, 0.0078021000000000, -0.0301063000000000 ] - [ 0.0527327900000000, -0.0000212700000000, -0.0019702400000000 ] - [ 0.0515634300000000, -0.0009387500000000, 0.0159272100000000 ] - [ 0.0518720300000000, 0.0014206000000000, 0.0155569400000000 ] - [ -0.0249687300000000, -0.0451246200000000, 0.0159272100000000 ] - [ -0.0271662900000000, -0.0442121900000000, 0.0155569400000000 ] - [ -0.0263967400000000, 0.0457205000000000, -0.0118038100000000 ] - [ -0.0263120800000000, 0.0455738600000000, -0.0037732200000000 ] - [ -0.0370954500000000, -0.0486470000000000, -0.0301063000000000 ] - [ -0.0263479700000000, -0.0456785700000000, -0.0019702400000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0524177300000000, 0.0006057800000000, 0.0019474100000000 ] - [ -0.0524177300000000, 0.0006057800000000, -0.0019474100000000 ] - [ 0.0269205300000000, 0.0453515500000000, 0.0011089800000000 ] - [ 0.0269205300000000, 0.0453515500000000, -0.0011089800000000 ] - [ 0.0282761700000000, -0.0464783800000000, -0.0030483500000000 ] - [ 0.0282761700000000, -0.0464783800000000, 0.0030483500000000 ] - [ -0.0015019900000000, 0.0010750700000000, -0.0005857800000000 ] - [ -0.0053768300000000, -0.0049508500000000, -0.0072960500000000 ] - [ 0.0012020400000000, 0.0007061300000000, -0.0010035200000000 ] - [ 0.0119844800000000, -0.0025042800000000, 0.0173935800000000 ] - [ -0.0003940600000000, -0.0018029800000000, -0.0004907500000000 ] - [ 0.0006264800000000, 0.0062816100000000, -0.0122718200000000 ] - [ 0.0000656200000000, 0.0001102700000000, 0.0006792200000000 ] - [ -0.0011923100000000, -0.0006636500000000, 0.0008072300000000 ] - [ 0.0006264800000000, 0.0062816100000000, 0.0122718200000000 ] - [ -0.0003940600000000, -0.0018029800000000, 0.0004907500000000 ] - [ -0.0053768300000000, -0.0049508500000000, 0.0072960500000000 ] - [ -0.0015019900000000, 0.0010750700000000, 0.0005857800000000 ] - [ 0.0119844800000000, -0.0025042800000000, -0.0173935800000000 ] - [ 0.0012020400000000, 0.0007061300000000, 0.0010035200000000 ] - [ 0.0017258300000000, -0.0006445300000000, -0.0006298900000000 ] - [ 0.0020881800000000, -0.0009905900000000, -0.0008178500000000 ] - [ -0.0002787600000000, 0.0018521100000000, -0.0006409900000000 ] - [ -0.0004326600000000, 0.0028301500000000, -0.0005906200000000 ] - [ -0.0004326600000000, 0.0028301500000000, 0.0005906200000000 ] - [ -0.0002787600000000, 0.0018521100000000, 0.0006409900000000 ] - [ 0.0020881800000000, -0.0009905900000000, 0.0008178500000000 ] - [ 0.0017258300000000, -0.0006445300000000, 0.0006298900000000 ] - [ -0.0011923100000000, -0.0006636500000000, -0.0008072300000000 ] - [ 0.0000656200000000, 0.0001102700000000, -0.0006792200000000 ] - [ 0.0005507500000000, 0.0008656900000000, -0.0009815400000000 ] - [ 0.0001333100000000, 0.0002162800000000, -0.0008951600000000 ] - [ -0.0579118200000000, 0.0000403200000000, 0.0000000000000000 ] - [ -0.0002062500000000, 0.0000005800000000, 0.0000000000000000 ] - [ 0.0008974500000000, -0.0004491600000000, 0.0000000000000000 ] - [ 0.0000517000000000, 0.0001200200000000, 0.0000000000000000 ] - [ 0.0291204000000000, -0.0446633500000000, 0.0000000000000000 ] - [ 0.0254279900000000, -0.0437808500000000, 0.0000000000000000 ] - [ 0.0253280400000000, 0.0421027100000000, 0.0000000000000000 ] - [ 0.0254060300000000, 0.0437734400000000, 0.0000000000000000 ] - [ -0.0494446700000000, 0.0020162000000000, 0.0000000000000000 ] - [ -0.0505887000000000, 0.0000152900000000, 0.0000000000000000 ] - [ 0.0001333100000000, 0.0002162800000000, 0.0008951600000000 ] - [ 0.0005507500000000, 0.0008656900000000, 0.0009815400000000 ] - [ 0.0042357800000000, -0.0009931900000000, -0.0003983300000000 ] - [ 0.0008625600000000, -0.0005638500000000, -0.0006484500000000 ] - [ 0.0010705700000000, -0.0032582200000000, -0.0008772300000000 ] - [ 0.0001142100000000, -0.0008051900000000, -0.0007236200000000 ] - [ 0.0001142100000000, -0.0008051900000000, 0.0007236200000000 ] - [ 0.0010705700000000, -0.0032582200000000, 0.0008772300000000 ] - [ 0.0008625600000000, -0.0005638500000000, 0.0006484500000000 ] - [ 0.0042357800000000, -0.0009931900000000, 0.0003983300000000 ] - [ -0.0001486400000000, -0.0003422900000000, 0.0016816400000000 ] - [ -0.0008952800000000, -0.0008860700000000, 0.0016916100000000 ] - [ -0.0008952800000000, -0.0008860700000000, -0.0016916100000000 ] - [ -0.0001486400000000, -0.0003422900000000, -0.0016816400000000 ] - [ 0.0248447500000000, 0.0000192300000000, -0.0021495600000000 ] - [ 0.0006518500000000, -0.0000138100000000, -0.0016826100000000 ] - [ 0.0006518500000000, -0.0000138100000000, 0.0016826100000000 ] - [ 0.0248447500000000, 0.0000192300000000, 0.0021495600000000 ] - [ -0.0006571300000000, -0.0001791100000000, -0.0004229600000000 ] - [ -0.0006571300000000, -0.0001791100000000, 0.0004229600000000 ] - [ 0.0008858600000000, 0.0003778100000000, 0.0001226200000000 ] - [ 0.0008858600000000, 0.0003778100000000, -0.0001226200000000 ] - [ 0.0024391200000000, 0.0012451400000000, 0.0000000000000000 ] - [ -0.0002467300000000, 0.0004183800000000, 0.0000000000000000 ] - [ 0.0034701500000000, -0.0013593400000000, 0.0000000000000000 ] - [ -0.0003861100000000, -0.0005520600000000, 0.0000000000000000 ] - [ 0.0001002500000000, -0.0003888200000000, 0.0003008500000000 ] - [ 0.0001002500000000, -0.0003888200000000, -0.0003008500000000 ] - [ 0.0024405600000000, -0.0006785600000000, 0.0000000000000000 ] - [ 0.0006799000000000, 0.0000542900000000, 0.0000000000000000 ] - [ -0.0266689900000000, 0.0456022700000000, 0.0093557100000000 ] - [ -0.0389206900000000, 0.0493312500000000, 0.0055141000000000 ] - [ 0.0465883500000000, -0.0047645300000000, -0.0084948700000000 ] - [ 0.0519163400000000, 0.0002218900000000, -0.0058823600000000 ] - [ 0.0519163400000000, 0.0002218900000000, 0.0058823600000000 ] - [ 0.0465883500000000, -0.0047645300000000, 0.0084948700000000 ] - [ -0.0264864600000000, -0.0448464100000000, 0.0064960600000000 ] - [ -0.0277108800000000, -0.0395218700000000, 0.0077727600000000 ] - [ -0.0389206900000000, 0.0493312500000000, -0.0055141000000000 ] - [ -0.0266689900000000, 0.0456022700000000, -0.0093557100000000 ] - [ -0.0277108800000000, -0.0395218700000000, -0.0077727600000000 ] - [ -0.0264864600000000, -0.0448464100000000, -0.0064960600000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0539490900000000, -0.0006086000000000, -0.0019444800000000 ] - [ -0.0539490900000000, -0.0006086000000000, 0.0019444800000000 ] - [ 0.0262600000000000, 0.0467688000000000, -0.0011098000000000 ] - [ 0.0262600000000000, 0.0467688000000000, 0.0011098000000000 ] - [ 0.0249075200000000, -0.0456340600000000, 0.0030634100000000 ] - [ 0.0249075200000000, -0.0456340600000000, -0.0030634100000000 ] - [ -0.0012058600000000, 0.0008941800000000, -0.0008024700000000 ] - [ 0.0026274700000000, 0.0069264100000000, 0.0059170500000000 ] - [ 0.0018605200000000, 0.0006535900000000, -0.0003836200000000 ] - [ -0.0089589200000000, 0.0038870500000000, -0.0189364500000000 ] - [ 0.0000387800000000, -0.0015312800000000, -0.0008963300000000 ] - [ -0.0010283300000000, -0.0095823900000000, 0.0108426200000000 ] - [ -0.0027700300000000, -0.0020811600000000, 0.0007147100000000 ] - [ -0.0015175800000000, -0.0013107100000000, 0.0005780800000000 ] - [ -0.0010283300000000, -0.0095823900000000, -0.0108426200000000 ] - [ 0.0000387800000000, -0.0015312800000000, 0.0008963300000000 ] - [ 0.0026274700000000, 0.0069264100000000, -0.0059170500000000 ] - [ -0.0012058600000000, 0.0008941800000000, 0.0008024700000000 ] - [ -0.0089589200000000, 0.0038870500000000, 0.0189364500000000 ] - [ 0.0018605200000000, 0.0006535900000000, 0.0003836200000000 ] - [ 0.0013319700000000, -0.0007163200000000, -0.0007567200000000 ] - [ 0.0009604300000000, -0.0003732700000000, -0.0005745700000000 ] - [ -0.0000734400000000, 0.0014774800000000, -0.0007458200000000 ] - [ 0.0000815000000000, 0.0004932700000000, -0.0008003800000000 ] - [ 0.0000815000000000, 0.0004932700000000, 0.0008003800000000 ] - [ -0.0000734400000000, 0.0014774800000000, 0.0007458200000000 ] - [ 0.0009604300000000, -0.0003732700000000, 0.0005745700000000 ] - [ 0.0013319700000000, -0.0007163200000000, 0.0007567200000000 ] - [ -0.0015175800000000, -0.0013107100000000, -0.0005780800000000 ] - [ -0.0027700300000000, -0.0020811600000000, -0.0007147100000000 ] - [ -0.0006454600000000, -0.0006961500000000, -0.0005263100000000 ] - [ -0.0002322100000000, -0.0000479700000000, -0.0006172800000000 ] - [ 0.0577395100000000, 0.0000405300000000, 0.0000000000000000 ] - [ 0.0002053900000000, 0.0000006600000000, 0.0000000000000000 ] - [ -0.0008928800000000, 0.0004386600000000, 0.0000000000000000 ] - [ -0.0000504400000000, -0.0001206000000000, 0.0000000000000000 ] - [ 0.0214586400000000, -0.0429767000000000, 0.0000000000000000 ] - [ 0.0251784300000000, -0.0438735200000000, 0.0000000000000000 ] - [ 0.0252747100000000, 0.0455480700000000, 0.0000000000000000 ] - [ 0.0252015100000000, 0.0438825700000000, 0.0000000000000000 ] - [ -0.0517649300000000, -0.0020067300000000, 0.0000000000000000 ] - [ -0.0506260000000000, -0.0000156800000000, 0.0000000000000000 ] - [ -0.0002322100000000, -0.0000479700000000, 0.0006172800000000 ] - [ -0.0006454600000000, -0.0006961500000000, 0.0005263100000000 ] - [ -0.0043405800000000, 0.0008356300000000, -0.0011025500000000 ] - [ -0.0009627600000000, 0.0003939200000000, -0.0008647000000000 ] - [ -0.0008745100000000, 0.0032666000000000, -0.0006325000000000 ] - [ 0.0000810100000000, 0.0008058400000000, -0.0007890900000000 ] - [ 0.0000810100000000, 0.0008058400000000, 0.0007890900000000 ] - [ -0.0008745100000000, 0.0032666000000000, 0.0006325000000000 ] - [ -0.0009627600000000, 0.0003939200000000, 0.0008647000000000 ] - [ -0.0043405800000000, 0.0008356300000000, 0.0011025500000000 ] - [ 0.0001503400000000, 0.0003484700000000, 0.0017141500000000 ] - [ 0.0008968300000000, 0.0009009800000000, 0.0017232100000000 ] - [ 0.0008968300000000, 0.0009009800000000, -0.0017232100000000 ] - [ 0.0001503400000000, 0.0003484700000000, -0.0017141500000000 ] - [ -0.0247781100000000, -0.0000448500000000, -0.0021807600000000 ] - [ -0.0006500700000000, 0.0000182200000000, -0.0017149700000000 ] - [ -0.0006500700000000, 0.0000182200000000, 0.0017149700000000 ] - [ -0.0247781100000000, -0.0000448500000000, 0.0021807600000000 ] - [ 0.0003340900000000, -0.0003890800000000, 0.0004225800000000 ] - [ 0.0003340900000000, -0.0003890800000000, -0.0004225800000000 ] - [ -0.0002318900000000, -0.0003740300000000, -0.0001214300000000 ] - [ -0.0002318900000000, -0.0003740300000000, 0.0001214300000000 ] - [ -0.0031370300000000, -0.0003125800000000, 0.0000000000000000 ] - [ -0.0003647400000000, 0.0006398700000000, 0.0000000000000000 ] - [ -0.0037047000000000, 0.0002280900000000, 0.0000000000000000 ] - [ -0.0002236600000000, -0.0005046600000000, 0.0000000000000000 ] - [ -0.0004311400000000, 0.0009545100000000, -0.0003001800000000 ] - [ -0.0004311400000000, 0.0009545100000000, 0.0003001800000000 ] - [ -0.0012197300000000, 0.0007159500000000, 0.0000000000000000 ] - [ 0.0005420000000000, -0.0000541400000000, 0.0000000000000000 ] - [ -0.0256092000000000, 0.0449477000000000, 0.0051303400000000 ] - [ -0.0133789900000000, 0.0412076500000000, 0.0090212000000000 ] - [ 0.0579984000000000, 0.0047841400000000, -0.0060250400000000 ] - [ 0.0526424400000000, -0.0002192900000000, -0.0086099300000000 ] - [ 0.0526424400000000, -0.0002192900000000, 0.0086099300000000 ] - [ 0.0579984000000000, 0.0047841400000000, 0.0060250400000000 ] - [ -0.0257897100000000, -0.0457027200000000, 0.0079986000000000 ] - [ -0.0245514500000000, -0.0510674700000000, 0.0067390300000000 ] - [ -0.0133789900000000, 0.0412076500000000, -0.0090212000000000 ] - [ -0.0256092000000000, 0.0449477000000000, -0.0051303400000000 ] - [ -0.0245514500000000, -0.0510674700000000, -0.0067390300000000 ] - [ -0.0257897100000000, -0.0457027200000000, -0.0079986000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0513231100000000, 0.0018918900000000, 0.0056257800000000 ] - [ -0.0550167800000000, -0.0018863100000000, 0.0056142200000000 ] - [ 0.0272999800000000, 0.0435011700000000, 0.0056257800000000 ] - [ 0.0258748000000000, 0.0485890900000000, 0.0056142200000000 ] - [ 0.0240231300000000, -0.0453930600000000, 0.0056257800000000 ] - [ 0.0291419900000000, -0.0467027800000000, 0.0056142200000000 ] - [ -0.0012958200000000, 0.0008148400000000, 0.0013593600000000 ] - [ -0.0113611500000000, 0.0298736300000000, 0.0216202400000000 ] - [ 0.0013535800000000, 0.0007147900000000, 0.0013593600000000 ] - [ 0.0315519000000000, -0.0050977700000000, 0.0216202400000000 ] - [ -0.0000577600000000, -0.0015296300000000, 0.0013593600000000 ] - [ -0.0201907500000000, -0.0247758600000000, 0.0216202400000000 ] - [ -0.0029032700000000, -0.0023374800000000, -0.0011135800000000 ] - [ -0.0012408600000000, -0.0006916800000000, 0.0021303900000000 ] - [ 0.0200402300000000, 0.0216806100000000, 0.0232241700000000 ] - [ -0.0003156800000000, -0.0018354300000000, 0.0026910300000000 ] - [ 0.0087558400000000, -0.0281956600000000, 0.0232241700000000 ] - [ -0.0014316900000000, 0.0011911000000000, 0.0026910300000000 ] - [ -0.0287960800000000, 0.0065150500000000, 0.0232241700000000 ] - [ 0.0017473700000000, 0.0006443300000000, 0.0026910300000000 ] - [ 0.0018837300000000, -0.0006303100000000, 0.0008011200000000 ] - [ -0.0003632000000000, -0.0000135500000000, -0.0024336700000000 ] - [ -0.0003960000000000, 0.0019465200000000, 0.0008011200000000 ] - [ 0.0001933400000000, -0.0003077600000000, -0.0024336700000000 ] - [ -0.0005726800000000, 0.0036830500000000, -0.0011135800000000 ] - [ 0.0000214200000000, 0.0014204500000000, 0.0021303900000000 ] - [ 0.0034759500000000, -0.0013455600000000, -0.0011135800000000 ] - [ 0.0012194400000000, -0.0007287700000000, 0.0021303900000000 ] - [ -0.0014877300000000, -0.0013162100000000, 0.0008011200000000 ] - [ 0.0001698600000000, 0.0003213200000000, -0.0024336700000000 ] - [ 0.0001172100000000, 0.0000569200000000, -0.0025543400000000 ] - [ -0.0003085500000000, -0.0001570200000000, 0.0008783100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.5517768100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040943400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060819200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034131500000000 ] - [ 0.0253166100000000, -0.0438365600000000, -0.0152915800000000 ] - [ 0.0253042600000000, -0.0438296800000000, 0.0073329900000000 ] - [ 0.0253052700000000, 0.0438431100000000, -0.0152915800000000 ] - [ 0.0253054900000000, 0.0438289700000000, 0.0073329900000000 ] - [ -0.0506218800000000, -0.0000065500000000, -0.0152915800000000 ] - [ -0.0506097400000000, 0.0000007100000000, 0.0073329900000000 ] - [ 0.0002101200000000, 0.0003329600000000, 0.0023957500000000 ] - [ -0.0002179300000000, 0.0001282200000000, -0.0010275500000000 ] - [ -0.0001079000000000, 0.0000730500000000, -0.0025543400000000 ] - [ 0.0002902600000000, -0.0001887000000000, 0.0008783100000000 ] - [ -0.0000093100000000, -0.0001299700000000, -0.0025543400000000 ] - [ 0.0000182900000000, 0.0003457200000000, 0.0008783100000000 ] - [ 0.0001832900000000, -0.0003484500000000, 0.0023957500000000 ] - [ 0.0002200100000000, 0.0001246200000000, -0.0010275500000000 ] - [ -0.0003934100000000, 0.0000154900000000, 0.0023957500000000 ] - [ -0.0000020800000000, -0.0002528500000000, -0.0010275500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016021400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074692400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042092200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048893300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2030431700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061003700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028064700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1910132900000000 ] - [ -0.0016604200000000, 0.0000315200000000, -0.0017055200000000 ] - [ 0.0013316800000000, -0.0005986600000000, -0.0017070200000000 ] - [ 0.0008029200000000, -0.0014537300000000, -0.0017055200000000 ] - [ -0.0001473900000000, 0.0014526000000000, -0.0017070200000000 ] - [ -0.0002969400000000, 0.0005413100000000, 0.0050921200000000 ] - [ -0.0003070300000000, 0.0005321500000000, -0.0013119400000000 ] - [ -0.0003203200000000, -0.0005278100000000, 0.0050921200000000 ] - [ -0.0003073400000000, -0.0005319700000000, -0.0013119400000000 ] - [ 0.0008575100000000, 0.0014222100000000, -0.0017055200000000 ] - [ -0.0011842900000000, -0.0008539400000000, -0.0017070200000000 ] - [ 0.0006172600000000, -0.0000135000000000, 0.0050921200000000 ] - [ 0.0006143700000000, -0.0000001800000000, -0.0013119400000000 ] - [ -0.0256726800000000, 0.0459901400000000, -0.0027037900000000 ] - [ -0.0447430300000000, 0.0487948200000000, 0.0180218000000000 ] - [ 0.0398358900000000, -0.0143999600000000, 0.0035824300000000 ] - [ 0.0518359700000000, 0.0007599600000000, -0.0171825000000000 ] - [ 0.0526649700000000, -0.0007618800000000, -0.0027037900000000 ] - [ 0.0646290700000000, 0.0143511900000000, 0.0180218000000000 ] - [ -0.0269923000000000, -0.0452282600000000, -0.0027037900000000 ] - [ -0.0198860400000000, -0.0631460100000000, 0.0180218000000000 ] - [ -0.0074472100000000, 0.0416988700000000, 0.0035824300000000 ] - [ -0.0265761300000000, 0.0445112900000000, -0.0171825000000000 ] - [ -0.0323886800000000, -0.0272989100000000, 0.0035824300000000 ] - [ -0.0252598400000000, -0.0452712400000000, -0.0171825000000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0525724200000000, -0.0004746800000000, -0.0015239700000000 ] - [ -0.0525724200000000, -0.0004746800000000, 0.0015239700000000 ] - [ 0.0266236700000000, 0.0460509000000000, 0.0010377700000000 ] - [ 0.0266236700000000, 0.0460509000000000, -0.0010377700000000 ] - [ 0.0297032000000000, -0.0456258300000000, -0.0035213600000000 ] - [ 0.0297032000000000, -0.0456258300000000, 0.0035213600000000 ] - [ -0.0012446800000000, 0.0009199300000000, -0.0005484000000000 ] - [ 0.0002227500000000, -0.0006315400000000, -0.0010690700000000 ] - [ 0.0014531200000000, 0.0007021200000000, -0.0002297800000000 ] - [ 0.0089538500000000, -0.0005447700000000, -0.0132878500000000 ] - [ 0.0001610100000000, -0.0014166300000000, -0.0006378700000000 ] - [ 0.0031149000000000, 0.0001374600000000, -0.0009787700000000 ] - [ -0.0035488200000000, 0.0027629800000000, -0.0034036400000000 ] - [ -0.0013646300000000, -0.0006637200000000, 0.0008361100000000 ] - [ 0.0031149000000000, 0.0001374600000000, 0.0009787700000000 ] - [ 0.0001610100000000, -0.0014166300000000, 0.0006378700000000 ] - [ 0.0002227500000000, -0.0006315400000000, 0.0010690700000000 ] - [ -0.0012446800000000, 0.0009199300000000, 0.0005484000000000 ] - [ 0.0089538500000000, -0.0005447700000000, 0.0132878500000000 ] - [ 0.0014531200000000, 0.0007021200000000, 0.0002297800000000 ] - [ 0.0017383400000000, -0.0005876700000000, -0.0006404300000000 ] - [ 0.0024799500000000, -0.0001735200000000, -0.0006928600000000 ] - [ -0.0000002100000000, 0.0015733400000000, -0.0007440400000000 ] - [ 0.0003903500000000, 0.0016419300000000, -0.0006623700000000 ] - [ 0.0003903500000000, 0.0016419300000000, 0.0006623700000000 ] - [ -0.0000002100000000, 0.0015733400000000, 0.0007440400000000 ] - [ 0.0024799500000000, -0.0001735200000000, 0.0006928600000000 ] - [ 0.0017383400000000, -0.0005876700000000, 0.0006404300000000 ] - [ -0.0013646300000000, -0.0006637200000000, -0.0008361100000000 ] - [ -0.0035488200000000, 0.0027629800000000, 0.0034036400000000 ] - [ -0.0010741100000000, -0.0013142600000000, -0.0005761600000000 ] - [ -0.0003243000000000, -0.0001503500000000, -0.0007835500000000 ] - [ 0.0038537500000000, -0.0004762600000000, 0.0000000000000000 ] - [ 0.0001205100000000, 0.0000440700000000, 0.0000000000000000 ] - [ 0.0000267700000000, 0.0013542700000000, 0.0000000000000000 ] - [ 0.0001019600000000, 0.0000636600000000, 0.0000000000000000 ] - [ -0.0224721100000000, -0.0387838200000000, 0.0000000000000000 ] - [ 0.0258747800000000, -0.0433133000000000, 0.0000000000000000 ] - [ 0.0254233700000000, 0.0437991300000000, 0.0000000000000000 ] - [ 0.0253445900000000, 0.0437848700000000, 0.0000000000000000 ] - [ -0.0492861000000000, -0.0006724500000000, 0.0000000000000000 ] - [ -0.0504793300000000, -0.0000105700000000, 0.0000000000000000 ] - [ -0.0003243000000000, -0.0001503500000000, 0.0007835500000000 ] - [ -0.0010741100000000, -0.0013142600000000, 0.0005761600000000 ] - [ 0.0083449400000000, -0.0064307000000000, -0.0106709400000000 ] - [ -0.0001527200000000, -0.0000699300000000, -0.0006302100000000 ] - [ -0.0032742800000000, 0.0022753500000000, 0.0017156800000000 ] - [ -0.0000190000000000, -0.0004771700000000, -0.0008023300000000 ] - [ -0.0000190000000000, -0.0004771700000000, 0.0008023300000000 ] - [ -0.0032742800000000, 0.0022753500000000, -0.0017156800000000 ] - [ -0.0001527200000000, -0.0000699300000000, 0.0006302100000000 ] - [ 0.0083449400000000, -0.0064307000000000, 0.0106709400000000 ] - [ -0.0002551100000000, -0.0002242100000000, 0.0017209100000000 ] - [ -0.0008594100000000, -0.0024894500000000, 0.0018921000000000 ] - [ -0.0008594100000000, -0.0024894500000000, -0.0018921000000000 ] - [ -0.0002551100000000, -0.0002242100000000, -0.0017209100000000 ] - [ -0.0084654100000000, 0.0007138300000000, -0.0029012300000000 ] - [ -0.0003928100000000, -0.0001108300000000, -0.0014540400000000 ] - [ -0.0003928100000000, -0.0001108300000000, 0.0014540400000000 ] - [ -0.0084654100000000, 0.0007138300000000, 0.0029012300000000 ] - [ -0.0006478300000000, -0.0005596900000000, 0.0002021700000000 ] - [ -0.0006478300000000, -0.0005596900000000, -0.0002021700000000 ] - [ 0.0001730200000000, -0.0005287000000000, -0.0004682900000000 ] - [ 0.0001730200000000, -0.0005287000000000, 0.0004682900000000 ] - [ 0.0001354400000000, 0.0027601200000000, 0.0000000000000000 ] - [ -0.0002153800000000, 0.0005667100000000, 0.0000000000000000 ] - [ -0.0037934600000000, -0.0022865200000000, 0.0000000000000000 ] - [ -0.0004079600000000, -0.0005753200000000, 0.0000000000000000 ] - [ 0.0002576800000000, 0.0008183400000000, -0.0003865000000000 ] - [ 0.0002576800000000, 0.0008183400000000, 0.0003865000000000 ] - [ -0.0016362100000000, -0.0029953500000000, 0.0000000000000000 ] - [ 0.0005892600000000, -0.0000492700000000, 0.0000000000000000 ] - [ -0.0259269800000000, 0.0449405900000000, 0.0078559100000000 ] - [ -0.0067990200000000, 0.0438127300000000, 0.0185373300000000 ] - [ 0.0467482300000000, 0.0044998800000000, -0.0063476500000000 ] - [ 0.0520505700000000, 0.0000859500000000, -0.0081445800000000 ] - [ 0.0520505700000000, 0.0000859500000000, 0.0081445800000000 ] - [ 0.0467482300000000, 0.0044998800000000, 0.0063476500000000 ] - [ -0.0261820600000000, -0.0449086300000000, 0.0065221600000000 ] - [ -0.0259017200000000, -0.0451580500000000, 0.0078412100000000 ] - [ -0.0067990200000000, 0.0438127300000000, -0.0185373300000000 ] - [ -0.0259269800000000, 0.0449405900000000, -0.0078559100000000 ] - [ -0.0259017200000000, -0.0451580500000000, -0.0078412100000000 ] - [ -0.0261820600000000, -0.0449086300000000, -0.0065221600000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0537963700000000, 0.0004795800000000, 0.0015745700000000 ] - [ -0.0537963700000000, 0.0004795800000000, -0.0015745700000000 ] - [ 0.0265637200000000, 0.0460597800000000, -0.0010200100000000 ] - [ 0.0265637200000000, 0.0460597800000000, 0.0010200100000000 ] - [ 0.0234298000000000, -0.0464669400000000, 0.0032953400000000 ] - [ 0.0234298000000000, -0.0464669400000000, -0.0032953400000000 ] - [ -0.0014544200000000, 0.0010173800000000, -0.0008363800000000 ] - [ -0.0029116900000000, 0.0025480500000000, -0.0003254600000000 ] - [ 0.0015547600000000, 0.0006683100000000, -0.0011563000000000 ] - [ -0.0058702200000000, 0.0018909300000000, 0.0117255300000000 ] - [ -0.0004976200000000, -0.0018963200000000, -0.0007449600000000 ] - [ -0.0034395600000000, -0.0034404000000000, -0.0004147700000000 ] - [ 0.0008946100000000, -0.0046743900000000, 0.0047908600000000 ] - [ -0.0013294300000000, -0.0012637700000000, 0.0005519300000000 ] - [ -0.0034395600000000, -0.0034404000000000, 0.0004147700000000 ] - [ -0.0004976200000000, -0.0018963200000000, 0.0007449600000000 ] - [ -0.0029116900000000, 0.0025480500000000, 0.0003254600000000 ] - [ -0.0014544200000000, 0.0010173800000000, 0.0008363800000000 ] - [ -0.0058702200000000, 0.0018909300000000, -0.0117255300000000 ] - [ 0.0015547600000000, 0.0006683100000000, 0.0011563000000000 ] - [ 0.0012913000000000, -0.0007784900000000, -0.0007448800000000 ] - [ 0.0005480200000000, -0.0011947500000000, -0.0007012000000000 ] - [ -0.0003339000000000, 0.0017377900000000, -0.0006403700000000 ] - [ -0.0007303100000000, 0.0016789400000000, -0.0007322600000000 ] - [ -0.0007303100000000, 0.0016789400000000, 0.0007322600000000 ] - [ -0.0003339000000000, 0.0017377900000000, 0.0006403700000000 ] - [ 0.0005480200000000, -0.0011947500000000, 0.0007012000000000 ] - [ 0.0012913000000000, -0.0007784900000000, 0.0007448800000000 ] - [ -0.0013294300000000, -0.0012637700000000, -0.0005519300000000 ] - [ 0.0008946100000000, -0.0046743900000000, -0.0047908600000000 ] - [ 0.0009896500000000, 0.0014881000000000, -0.0009333600000000 ] - [ 0.0002300900000000, 0.0003199000000000, -0.0007340800000000 ] - [ -0.0038053800000000, 0.0004667800000000, 0.0000000000000000 ] - [ -0.0001261200000000, -0.0000430500000000, 0.0000000000000000 ] - [ -0.0000238000000000, -0.0013558000000000, 0.0000000000000000 ] - [ -0.0000996000000000, -0.0000589300000000, 0.0000000000000000 ] - [ 0.0726622500000000, -0.0486647200000000, 0.0000000000000000 ] - [ 0.0246994000000000, -0.0443091600000000, 0.0000000000000000 ] - [ 0.0251832200000000, 0.0438353900000000, 0.0000000000000000 ] - [ 0.0252625600000000, 0.0438634800000000, 0.0000000000000000 ] - [ -0.0519131900000000, 0.0006696300000000, 0.0000000000000000 ] - [ -0.0507285100000000, 0.0000075900000000, 0.0000000000000000 ] - [ 0.0002300900000000, 0.0003199000000000, 0.0007340800000000 ] - [ 0.0009896500000000, 0.0014881000000000, 0.0009333600000000 ] - [ -0.0085500500000000, 0.0063493300000000, 0.0093330600000000 ] - [ 0.0000789400000000, -0.0001148600000000, -0.0008835000000000 ] - [ 0.0034485200000000, -0.0023433500000000, -0.0032413000000000 ] - [ 0.0002145500000000, 0.0004506200000000, -0.0007100800000000 ] - [ 0.0002145500000000, 0.0004506200000000, 0.0007100800000000 ] - [ 0.0034485200000000, -0.0023433500000000, 0.0032413000000000 ] - [ 0.0000789400000000, -0.0001148600000000, 0.0008835000000000 ] - [ -0.0085500500000000, 0.0063493300000000, -0.0093330600000000 ] - [ 0.0002546500000000, 0.0002161200000000, 0.0017047800000000 ] - [ 0.0008583500000000, 0.0024712900000000, 0.0015563700000000 ] - [ 0.0008583500000000, 0.0024712900000000, -0.0015563700000000 ] - [ 0.0002546500000000, 0.0002161200000000, -0.0017047800000000 ] - [ 0.0084324800000000, -0.0006978700000000, -0.0005578100000000 ] - [ 0.0004082900000000, 0.0001139500000000, -0.0019692000000000 ] - [ 0.0004082900000000, 0.0001139500000000, 0.0019692000000000 ] - [ 0.0084324800000000, -0.0006978700000000, 0.0005578100000000 ] - [ 0.0003137900000000, -0.0000067800000000, -0.0002094900000000 ] - [ 0.0003137900000000, -0.0000067800000000, 0.0002094900000000 ] - [ 0.0004888500000000, 0.0005281500000000, 0.0004612900000000 ] - [ 0.0004888500000000, 0.0005281500000000, -0.0004612900000000 ] - [ -0.0007316100000000, -0.0017145000000000, 0.0000000000000000 ] - [ -0.0003925200000000, 0.0004851800000000, 0.0000000000000000 ] - [ 0.0031585600000000, 0.0012339700000000, 0.0000000000000000 ] - [ -0.0002033000000000, -0.0004799000000000, 0.0000000000000000 ] - [ -0.0005810900000000, -0.0002529200000000, 0.0003788200000000 ] - [ -0.0005810900000000, -0.0002529200000000, -0.0003788200000000 ] - [ 0.0028712700000000, 0.0029916200000000, 0.0000000000000000 ] - [ 0.0006331600000000, 0.0000507100000000, 0.0000000000000000 ] - [ -0.0263296600000000, 0.0455955800000000, 0.0066910100000000 ] - [ -0.0452308300000000, 0.0466252000000000, -0.0034237900000000 ] - [ 0.0578368300000000, -0.0045470900000000, -0.0081820700000000 ] - [ 0.0525035300000000, -0.0000733800000000, -0.0063139900000000 ] - [ 0.0525035300000000, -0.0000733800000000, 0.0063139900000000 ] - [ 0.0578368300000000, -0.0045470900000000, 0.0081820700000000 ] - [ -0.0261079100000000, -0.0456291100000000, 0.0079569100000000 ] - [ -0.0264008800000000, -0.0453477300000000, 0.0066729100000000 ] - [ -0.0452308300000000, 0.0466252000000000, 0.0034237900000000 ] - [ -0.0263296600000000, 0.0455955800000000, -0.0066910100000000 ] - [ -0.0264008800000000, -0.0453477300000000, -0.0066729100000000 ] - [ -0.0261079100000000, -0.0456291100000000, -0.0079569100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0545091800000000, 0.0015210400000000, 0.0060610900000000 ] - [ -0.0518595600000000, -0.0015206800000000, 0.0061265900000000 ] - [ 0.0259373300000000, 0.0479668600000000, 0.0060610900000000 ] - [ 0.0272467200000000, 0.0441513600000000, 0.0061265900000000 ] - [ 0.0270319200000000, -0.0468206600000000, 0.0666449200000000 ] - [ 0.0261822700000000, -0.0453490200000000, 0.0658625100000000 ] - [ -0.0010873200000000, 0.0012892900000000, 0.0018457800000000 ] - [ -0.0034501400000000, 0.0014763600000000, -0.0036091600000000 ] - [ 0.0049204100000000, -0.0001489300000000, 0.0039280600000000 ] - [ -0.0239333500000000, 0.0050041500000000, 0.0093392500000000 ] - [ 0.0000449600000000, -0.0015879400000000, 0.0016703100000000 ] - [ -0.0018015800000000, -0.0028292100000000, -0.0037541000000000 ] - [ -0.0104108900000000, -0.0254056200000000, 0.0107039600000000 ] - [ -0.0003803400000000, 0.0023514000000000, 0.0053081800000000 ] - [ 0.0014612500000000, -0.0004862100000000, -0.0023976500000000 ] - [ -0.0003714000000000, -0.0017147800000000, 0.0030621800000000 ] - [ 0.0007483900000000, 0.0004842500000000, -0.0022508500000000 ] - [ -0.0016049300000000, 0.0006455500000000, 0.0032404300000000 ] - [ 0.0272073600000000, -0.0036867100000000, 0.0107039600000000 ] - [ -0.0018462000000000, 0.0015050900000000, 0.0053081800000000 ] - [ 0.0013527200000000, -0.0008329100000000, 0.0016703100000000 ] - [ 0.0033509600000000, 0.0001456100000000, -0.0037541000000000 ] - [ -0.0005729000000000, 0.0015862900000000, 0.0018457800000000 ] - [ 0.0004465000000000, 0.0037260900000000, -0.0036091600000000 ] - [ -0.0007935700000000, -0.0004060000000000, -0.0022508500000000 ] - [ 0.0002434000000000, 0.0017126800000000, 0.0032404300000000 ] - [ -0.0003095500000000, -0.0015085800000000, -0.0023976500000000 ] - [ 0.0016707400000000, -0.0005357500000000, 0.0030621800000000 ] - [ -0.0023312300000000, -0.0043356600000000, 0.0039280600000000 ] - [ 0.0076329500000000, 0.0232289600000000, 0.0093392500000000 ] - [ -0.0013904400000000, 0.0024083200000000, -0.0029862400000000 ] - [ 0.0001910300000000, -0.0003308700000000, 0.0013882400000000 ] - [ -0.0000202800000000, 0.0000031500000000, -0.0152908700000000 ] - [ 0.0000046500000000, -0.0000006400000000, 0.0073326600000000 ] - [ 0.0000074100000000, 0.0000191400000000, -0.0152908700000000 ] - [ -0.0000017700000000, -0.0000043500000000, 0.0073326600000000 ] - [ 0.0259870500000000, -0.0450108900000000, -0.2743027300000000 ] - [ 0.0253114700000000, -0.0438407600000000, 0.0269711500000000 ] - [ 0.0253044300000000, 0.0438242400000000, -0.0214789900000000 ] - [ 0.0253009100000000, 0.0438251400000000, 0.0119189000000000 ] - [ -0.0506051200000000, -0.0000021600000000, -0.0214789900000000 ] - [ -0.0506041400000000, 0.0000013400000000, 0.0119189000000000 ] - [ -0.0002909400000000, 0.0005039200000000, 0.0028951300000000 ] - [ 0.0012846700000000, -0.0022251100000000, -0.0014401400000000 ] - [ -0.0335410500000000, 0.0159041300000000, 0.0045040700000000 ] - [ 0.0039977800000000, -0.0019163200000000, 0.0031469000000000 ] - [ 0.0029971400000000, 0.0369994700000000, 0.0045040700000000 ] - [ -0.0003393100000000, -0.0044203400000000, 0.0031469000000000 ] - [ 0.0005409100000000, 0.0044810300000000, 0.0046649400000000 ] - [ -0.0027410100000000, -0.0367770300000000, 0.0061658900000000 ] - [ -0.0041511400000000, 0.0017720700000000, 0.0046649400000000 ] - [ 0.0332203500000000, -0.0160147300000000, 0.0061658900000000 ] - [ 0.0009498200000000, 0.0023070100000000, -0.0048905000000000 ] - [ -0.0048610900000000, -0.0139604100000000, 0.0165019000000000 ] - [ 0.0048540600000000, 0.0139403800000000, 0.0132010400000000 ] - [ -0.0009429600000000, -0.0022789900000000, -0.0083225600000000 ] - [ -0.0144997500000000, 0.0027664500000000, 0.0132010400000000 ] - [ 0.0024451400000000, -0.0003228700000000, -0.0083225600000000 ] - [ -0.0024728400000000, 0.0003309400000000, -0.0048905000000000 ] - [ 0.0145206200000000, -0.0027703800000000, 0.0165019000000000 ] - [ 0.0017375500000000, 0.0004522400000000, -0.0016232400000000 ] - [ -0.0020562100000000, -0.0010161600000000, -0.0016438700000000 ] - [ -0.0012604300000000, -0.0012786400000000, -0.0016232400000000 ] - [ 0.0019081200000000, 0.0012726500000000, -0.0016438700000000 ] - [ -0.0002764200000000, 0.0004787700000000, 0.0061403300000000 ] - [ -0.0003063600000000, 0.0005306300000000, -0.0023970800000000 ] - [ -0.0003568100000000, -0.0005432600000000, 0.0066543500000000 ] - [ -0.0003021200000000, -0.0005265400000000, -0.0024302900000000 ] - [ -0.0012579300000000, 0.0021788000000000, -0.0016580100000000 ] - [ 0.0009260400000000, -0.0016039500000000, -0.0016791400000000 ] - [ 0.0006488800000000, 0.0000373800000000, 0.0066543500000000 ] - [ 0.0006070600000000, -0.0000016300000000, -0.0024302900000000 ] - [ -0.0271826600000000, 0.0470817500000000, -0.0335973800000000 ] - [ -0.0249943200000000, 0.0432914300000000, 0.0475022500000000 ] - [ 0.0671915000000000, -0.0146534800000000, 0.0045604600000000 ] - [ 0.0491053800000000, 0.0022477900000000, -0.0209615500000000 ] - [ 0.0554795600000000, -0.0022754600000000, -0.0064167900000000 ] - [ 0.0373941800000000, 0.0146277300000000, 0.0189656800000000 ] - [ -0.0257691800000000, -0.0491844400000000, -0.0064167900000000 ] - [ -0.0313650800000000, -0.0250704400000000, 0.0189656800000000 ] - [ -0.0280271200000000, 0.0485444000000000, 0.0409407600000000 ] - [ -0.0251101900000000, 0.0434921300000000, -0.0479489900000000 ] - [ -0.0209054700000000, -0.0655162900000000, 0.0045604600000000 ] - [ -0.0264993300000000, -0.0414026100000000, -0.0209615500000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0565743400000000, 0.0028559000000000, 0.0091638100000000 ] - [ -0.0532408900000000, 0.0000157800000000, -0.0013289900000000 ] - [ 0.0188960900000000, 0.0442265400000000, -0.0138653500000000 ] - [ 0.0262986000000000, 0.0460733300000000, 0.0020545700000000 ] - [ 0.0251159800000000, -0.0492562500000000, 0.0046242100000000 ] - [ 0.0264216200000000, -0.0462418700000000, -0.0007276700000000 ] - [ -0.0105291400000000, 0.0094589600000000, -0.0002079200000000 ] - [ -0.0015032300000000, 0.0013795000000000, -0.0006897500000000 ] - [ -0.0017009800000000, 0.0001255800000000, -0.0007806200000000 ] - [ 0.0012767200000000, 0.0007481400000000, -0.0006888600000000 ] - [ 0.0014308400000000, 0.0074660400000000, -0.0010892100000000 ] - [ -0.0000640400000000, -0.0014903400000000, -0.0007010600000000 ] - [ -0.0003043400000000, -0.0009921300000000, 0.0014643900000000 ] - [ -0.0009836300000000, 0.0001360500000000, 0.0010889100000000 ] - [ 0.0002907300000000, -0.0006890700000000, 0.0009069400000000 ] - [ 0.0003399700000000, -0.0008425000000000, 0.0003680500000000 ] - [ -0.0024283100000000, 0.0024199400000000, 0.0000345000000000 ] - [ -0.0022561300000000, 0.0022924100000000, 0.0013740400000000 ] - [ 0.0007905800000000, 0.0005572300000000, 0.0011436500000000 ] - [ 0.0008785300000000, 0.0005257800000000, 0.0003299500000000 ] - [ 0.2048837100000000, 0.0218440900000000, 0.0647581800000000 ] - [ 0.0019494700000000, -0.0006159100000000, -0.0006924800000000 ] - [ 0.1036149100000000, -0.0912744900000000, -0.0447032100000000 ] - [ 0.0000592200000000, 0.0014308300000000, -0.0006921100000000 ] - [ 0.0009711800000000, 0.0014177500000000, 0.0021446400000000 ] - [ 0.0012765200000000, -0.0001691300000000, 0.0011876900000000 ] - [ 0.0027997700000000, -0.0007289200000000, -0.0015185800000000 ] - [ 0.0049073100000000, -0.0001177100000000, -0.0001660300000000 ] - [ 0.0560342700000000, 0.0597792300000000, -0.0259025400000000 ] - [ -0.0012708400000000, -0.0008660600000000, -0.0006947300000000 ] - [ -0.0043423400000000, -0.0018548500000000, -0.0011489400000000 ] - [ -0.0040848000000000, -0.0014189900000000, -0.0007148800000000 ] - [ -0.0001510200000000, 0.0003454100000000, 0.0000012300000000 ] - [ -0.0008985000000000, 0.0008901300000000, -0.0000029600000000 ] - [ 0.0006518500000000, -0.0000164200000000, 0.0000017100000000 ] - [ 0.0247762000000000, 0.0000130900000000, -0.0007625400000000 ] - [ 0.0250478700000000, -0.0440209800000000, 0.0009452400000000 ] - [ 0.0244507800000000, -0.0474992500000000, -0.0048437900000000 ] - [ 0.0249008700000000, 0.0439622300000000, -0.0024633200000000 ] - [ 0.0168757300000000, 0.0419365200000000, 0.0145191600000000 ] - [ -0.0506440700000000, 0.0000945700000000, 0.0015097100000000 ] - [ -0.0537231800000000, 0.0037878400000000, -0.0096409200000000 ] - [ -0.0250631600000000, -0.0071220800000000, 0.0017105700000000 ] - [ -0.0008809200000000, -0.0003970100000000, 0.0007095500000000 ] - [ -0.0008972500000000, 0.0007348700000000, -0.0000641900000000 ] - [ -0.0007593600000000, 0.0008679900000000, -0.0012485800000000 ] - [ -0.0000766700000000, -0.0035328100000000, -0.0010586900000000 ] - [ -0.0001402300000000, -0.0031493300000000, -0.0003154300000000 ] - [ -0.0070004800000000, -0.0222777400000000, 0.0010835700000000 ] - [ 0.0000910000000000, -0.0008162700000000, 0.0007627800000000 ] - [ -0.0030191200000000, 0.0005790100000000, -0.0005171300000000 ] - [ -0.0001780100000000, -0.0000213000000000, 0.0007989400000000 ] - [ -0.4689981200000000, 0.0033049200000000, 0.0062445200000000 ] - [ -0.0004325700000000, 0.0000006300000000, 0.0017123400000000 ] - [ -0.0039717200000000, 0.0000025400000000, -0.0017161000000000 ] - [ 0.0010741400000000, 0.0000017300000000, -0.0017059300000000 ] - [ 0.0008194400000000, -0.0014849500000000, -0.0017167600000000 ] - [ 0.0009940500000000, -0.0009941100000000, -0.0017051200000000 ] - [ 0.0016255600000000, -0.0096542500000000, 0.0017126900000000 ] - [ 0.0001622500000000, -0.0003928600000000, 0.0017129400000000 ] - [ -0.0006783600000000, -0.0060183900000000, 0.0033668400000000 ] - [ -0.0002765100000000, -0.0005007300000000, -0.0000834900000000 ] - [ -0.0032805000000000, 0.0033933600000000, 0.0015615900000000 ] - [ 0.0001855900000000, 0.0001155100000000, -0.0000396900000000 ] - [ -0.0000786200000000, 0.0004913600000000, -0.0001375000000000 ] - [ 0.0106911700000000, 0.0025902300000000, 0.0078919100000000 ] - [ -0.0004697600000000, -0.0008490100000000, 0.0000916800000000 ] - [ 0.0008482600000000, -0.0089442900000000, -0.0049043500000000 ] - [ 0.0057222700000000, 0.0017964900000000, -0.0049872600000000 ] - [ -0.0000048900000000, 0.0002574000000000, 0.0001250100000000 ] - [ 0.0003920000000000, 0.0001599100000000, 0.0000439300000000 ] - [ -0.0024294600000000, 0.0052624600000000, -0.0028922700000000 ] - [ -0.0143159000000000, 0.0822034800000000, 0.0091190800000000 ] - [ -0.0258019200000000, 0.0457219300000000, 0.0070557300000000 ] - [ 0.0540230000000000, 0.0000927100000000, -0.0149407800000000 ] - [ 0.0541218200000000, 0.0005508500000000, 0.0004826200000000 ] - [ 0.0898446500000000, -0.0312286500000000, 0.0092677600000000 ] - [ 0.0525743500000000, 0.0003205300000000, 0.0070592100000000 ] - [ 0.0575104800000000, -0.0201754700000000, 0.0032756000000000 ] - [ -0.0257146900000000, -0.0449374300000000, 0.0076292400000000 ] - [ -0.0247689200000000, 0.0476147300000000, -0.0111203200000000 ] - [ -0.0255190700000000, 0.0473967600000000, -0.0033688600000000 ] - [ -0.0226456000000000, -0.0437625200000000, 0.0043462500000000 ] - [ -0.0235177700000000, -0.0428882300000000, -0.0188360300000000 ]- atom: 53 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0497797100000000, -0.0028573900000000, -0.0092070900000000 ] - [ -0.0531237500000000, -0.0000182800000000, 0.0013290600000000 ] - [ 0.0342723000000000, 0.0478907100000000, 0.0137906800000000 ] - [ 0.0268791600000000, 0.0460449700000000, -0.0020608300000000 ] - [ 0.0280800400000000, -0.0428479800000000, -0.0046611500000000 ] - [ 0.0267650300000000, -0.0458710000000000, 0.0007294000000000 ] - [ 0.0078425100000000, -0.0074882600000000, -0.0011750100000000 ] - [ -0.0011952700000000, 0.0005603900000000, -0.0006971200000000 ] - [ 0.0047311500000000, 0.0012112200000000, -0.0006086300000000 ] - [ 0.0017532900000000, 0.0006175200000000, -0.0006977400000000 ] - [ -0.0017875100000000, -0.0108076400000000, -0.0002931200000000 ] - [ -0.0002710600000000, -0.0018223400000000, -0.0006839600000000 ] - [ -0.0023945600000000, -0.0009561200000000, -0.0000755300000000 ] - [ -0.0017003200000000, -0.0020554500000000, 0.0003219500000000 ] - [ -0.0006287100000000, -0.0026250600000000, 0.0004810900000000 ] - [ -0.0006758500000000, -0.0024722500000000, 0.0010137500000000 ] - [ -0.0002711300000000, -0.0004747200000000, 0.0013563700000000 ] - [ -0.0004444900000000, -0.0003532700000000, 0.0000060300000000 ] - [ 0.0022435700000000, 0.0008053800000000, 0.0002468500000000 ] - [ 0.0021606200000000, 0.0008356900000000, 0.0010513400000000 ] - [ -0.2170003600000000, -0.0259344500000000, -0.0715371300000000 ] - [ 0.0010796400000000, -0.0007514700000000, -0.0006937900000000 ] - [ -0.1016768200000000, 0.0898358200000000, 0.0414200300000000 ] - [ -0.0003928600000000, 0.0018778500000000, -0.0006923200000000 ] - [ -0.0013077700000000, 0.0018952600000000, -0.0007535200000000 ] - [ -0.0015790400000000, 0.0034568700000000, 0.0002222000000000 ] - [ 0.0002371800000000, -0.0006345100000000, 0.0029185000000000 ] - [ -0.0019122600000000, -0.0012517100000000, 0.0015652100000000 ] - [ -0.0592853500000000, -0.0609004400000000, 0.0241728000000000 ] - [ -0.0014283700000000, -0.0010760600000000, -0.0006925000000000 ] - [ 0.0042293900000000, 0.0020206400000000, -0.0003656300000000 ] - [ 0.0039800400000000, 0.0015957700000000, -0.0008096600000000 ] - [ 0.0001499700000000, -0.0003445500000000, 0.0000011800000000 ] - [ 0.0008939300000000, -0.0008983600000000, -0.0000029700000000 ] - [ -0.0006506900000000, 0.0000156500000000, 0.0000017200000000 ] - [ -0.0248485600000000, -0.0000510800000000, -0.0007632100000000 ] - [ 0.0255575200000000, -0.0436282800000000, -0.0009476100000000 ] - [ 0.0261681700000000, -0.0401469900000000, 0.0048710900000000 ] - [ 0.0257011000000000, 0.0436896900000000, 0.0024544100000000 ] - [ 0.0337734300000000, 0.0457398700000000, -0.0145007600000000 ] - [ -0.0505649900000000, -0.0000969700000000, -0.0015153200000000 ] - [ -0.0474890200000000, -0.0037807000000000, 0.0096643400000000 ] - [ 0.0248411100000000, 0.0073075700000000, -0.0001923800000000 ] - [ 0.0007806200000000, 0.0005663300000000, 0.0008043000000000 ] - [ 0.0008013100000000, -0.0009141500000000, -0.0014507300000000 ] - [ 0.0006595100000000, -0.0010452300000000, -0.0002691800000000 ] - [ 0.0002750000000000, 0.0035327100000000, -0.0004560000000000 ] - [ 0.0003346600000000, 0.0031570400000000, -0.0012004700000000 ] - [ 0.0072427100000000, 0.0223063100000000, 0.0004360800000000 ] - [ 0.0001061900000000, 0.0008171300000000, 0.0007517400000000 ] - [ 0.0029398800000000, -0.0007979700000000, 0.0020339000000000 ] - [ 0.0000796400000000, -0.0001494400000000, 0.0007156600000000 ] - [ 0.4824089900000000, 0.0033030400000000, 0.0063428700000000 ] - [ 0.0004341600000000, 0.0000007700000000, 0.0017117700000000 ] - [ 0.0039773100000000, 0.0000023000000000, -0.0017153900000000 ] - [ -0.0010799500000000, 0.0000015400000000, -0.0017045800000000 ] - [ -0.0008147100000000, 0.0014898800000000, -0.0017161300000000 ] - [ -0.0009930300000000, 0.0010079200000000, -0.0017045100000000 ] - [ -0.0016084800000000, 0.0096833000000000, 0.0017120500000000 ] - [ -0.0001585400000000, 0.0003970700000000, 0.0017123400000000 ] - [ 0.0003485000000000, 0.0054829600000000, -0.0034003500000000 ] - [ -0.0000499100000000, -0.0000672500000000, 0.0000846000000000 ] - [ 0.0039413300000000, -0.0034072900000000, -0.0015758400000000 ] - [ 0.0004696800000000, -0.0001144500000000, 0.0000401000000000 ] - [ -0.0005308100000000, 0.0005638000000000, 0.0001361500000000 ] - [ -0.0111614400000000, -0.0015023800000000, -0.0077652500000000 ] - [ -0.0001390600000000, -0.0002052700000000, -0.0000929300000000 ] - [ -0.0014483300000000, 0.0079557400000000, 0.0049534000000000 ] - [ -0.0060040000000000, -0.0012179900000000, 0.0049179400000000 ] - [ -0.0003243500000000, 0.0003098100000000, -0.0001227100000000 ] - [ 0.0008265300000000, -0.0001600400000000, -0.0000450600000000 ] - [ 0.0036765800000000, -0.0052690700000000, 0.0029063600000000 ] - [ -0.0380187700000000, 0.0083719600000000, 0.0053792200000000 ] - [ -0.0264809400000000, 0.0448335900000000, 0.0074375400000000 ] - [ 0.0505541100000000, -0.0000863000000000, 0.0004615300000000 ] - [ 0.0504255200000000, -0.0005385900000000, -0.0149695500000000 ] - [ 0.0147274500000000, 0.0311768300000000, 0.0051855100000000 ] - [ 0.0519911200000000, -0.0003170700000000, 0.0074360800000000 ] - [ -0.1098834400000000, -0.0704154900000000, 0.0110965200000000 ] - [ -0.0265628600000000, -0.0456173700000000, 0.0068710000000000 ] - [ -0.0275213400000000, 0.0429506200000000, -0.0033601000000000 ] - [ -0.0267740100000000, 0.0431395500000000, -0.0111314300000000 ] - [ -0.0296405100000000, -0.0468045300000000, -0.0188160900000000 ] - [ -0.0287370300000000, -0.0476758700000000, 0.0043786100000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0526145200000000, -0.0006513600000000, -0.0010897600000000 ] - [ -0.0542022100000000, 0.0009998400000000, -0.0057970000000000 ] - [ 0.0257431600000000, 0.0458911900000000, -0.0010897600000000 ] - [ 0.0279669900000000, 0.0464405700000000, -0.0057970000000000 ] - [ 0.0268713600000000, -0.0452398300000000, -0.0010897600000000 ] - [ 0.0262352200000000, -0.0474404100000000, -0.0057970000000000 ] - [ -0.0035191200000000, 0.0032025200000000, 0.0019784000000000 ] - [ -0.0012545000000000, 0.0007023400000000, -0.0021555700000000 ] - [ 0.0045330200000000, 0.0014463800000000, 0.0019784000000000 ] - [ 0.0012354900000000, 0.0007352500000000, -0.0021555700000000 ] - [ -0.0010139100000000, -0.0046489100000000, 0.0019784000000000 ] - [ 0.0000190000000000, -0.0014376000000000, -0.0021555700000000 ] - [ -0.0007981400000000, 0.0009085200000000, -0.0023286600000000 ] - [ -0.0068180000000000, -0.0171058200000000, -0.0111108900000000 ] - [ -0.0001537400000000, -0.0018754000000000, -0.0006508800000000 ] - [ -0.0002922000000000, -0.0006791100000000, 0.0013002200000000 ] - [ -0.0015472700000000, 0.0010708400000000, -0.0006508800000000 ] - [ -0.0004420200000000, 0.0005926100000000, 0.0013002200000000 ] - [ 0.0017010100000000, 0.0008045600000000, -0.0006508800000000 ] - [ 0.0007342300000000, 0.0000865000000000, 0.0013002200000000 ] - [ 0.0589630300000000, 0.0072375900000000, 0.0528892800000000 ] - [ 0.0014344300000000, -0.0007035800000000, -0.0025792400000000 ] - [ -0.0357494600000000, 0.0474446900000000, 0.0528892800000000 ] - [ -0.0001078900000000, 0.0015940400000000, -0.0025792400000000 ] - [ 0.0011858700000000, 0.0002369500000000, -0.0023286600000000 ] - [ -0.0114050700000000, 0.0144574700000000, -0.0111108900000000 ] - [ -0.0003877300000000, -0.0011454700000000, -0.0023286600000000 ] - [ 0.0182230700000000, 0.0026483400000000, -0.0111108900000000 ] - [ -0.0232135800000000, -0.0546822800000000, 0.0528892800000000 ] - [ -0.0013265300000000, -0.0008904600000000, -0.0025792400000000 ] - [ -0.0000223700000000, -0.0000979600000000, -0.0019943500000000 ] - [ -0.0005368700000000, 0.0007443700000000, -0.0002575100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032486300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058510500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044469800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2048451700000000 ] - [ 0.0253104100000000, -0.0435351400000000, -0.0066052100000000 ] - [ 0.0254685700000000, -0.0452835900000000, 0.0148730300000000 ] - [ 0.0250473300000000, 0.0436870300000000, -0.0066052100000000 ] - [ 0.0264824600000000, 0.0446982200000000, 0.0148730300000000 ] - [ -0.0503577400000000, -0.0001518900000000, -0.0066052100000000 ] - [ -0.0519510300000000, 0.0005853700000000, 0.0148730300000000 ] - [ -0.0006248600000000, 0.0004712900000000, 0.0044060100000000 ] - [ 0.0001547000000000, 0.0000898300000000, -0.0007819100000000 ] - [ 0.0000960200000000, 0.0000296100000000, -0.0019943500000000 ] - [ -0.0003762100000000, -0.0008371300000000, -0.0002575100000000 ] - [ -0.0000736500000000, 0.0000683500000000, -0.0019943500000000 ] - [ 0.0009130800000000, 0.0000927600000000, -0.0002575100000000 ] - [ 0.0007205800000000, 0.0003055000000000, 0.0044060100000000 ] - [ 0.0000004500000000, -0.0001788900000000, -0.0007819100000000 ] - [ -0.0000957200000000, -0.0007767900000000, 0.0044060100000000 ] - [ -0.0001551500000000, 0.0000890600000000, -0.0007819100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3997829200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061388000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050884400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0658989600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014137100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044784000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069325200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049257800000000 ] - [ 0.0031616100000000, -0.0041177400000000, 0.0027249400000000 ] - [ -0.0007714200000000, 0.0004267700000000, 0.0017707200000000 ] - [ 0.0019852600000000, 0.0047969000000000, 0.0027249400000000 ] - [ 0.0000161100000000, -0.0008814600000000, 0.0017707200000000 ] - [ -0.0004436100000000, 0.0005239300000000, 0.0013380700000000 ] - [ 0.0094639400000000, 0.0017489600000000, -0.0021556900000000 ] - [ -0.0002319300000000, -0.0006461400000000, 0.0013380700000000 ] - [ -0.0062466200000000, 0.0073215300000000, -0.0021556900000000 ] - [ -0.0051468700000000, -0.0006791700000000, 0.0027249400000000 ] - [ 0.0007553100000000, 0.0004546800000000, 0.0017707200000000 ] - [ 0.0006755400000000, 0.0001222200000000, 0.0013380700000000 ] - [ -0.0032173200000000, -0.0090704900000000, -0.0021556900000000 ] - [ -0.0322641200000000, 0.0299467700000000, -0.0068691500000000 ] - [ -0.0255440100000000, 0.0449704500000000, 0.0166017400000000 ] - [ 0.0509445100000000, 0.0017278900000000, -0.0003363500000000 ] - [ 0.0605423800000000, -0.0091044400000000, -0.0115943900000000 ] - [ 0.0420667200000000, 0.0129681600000000, -0.0068691500000000 ] - [ 0.0517175600000000, -0.0003634700000000, 0.0166017400000000 ] - [ -0.0098026100000000, -0.0429149300000000, -0.0068691500000000 ] - [ -0.0261735500000000, -0.0446069900000000, 0.0166017400000000 ] - [ -0.0269686500000000, 0.0432552900000000, -0.0003363500000000 ] - [ -0.0223865100000000, 0.0569834500000000, -0.0115943900000000 ] - [ -0.0239758600000000, -0.0449831900000000, -0.0003363500000000 ] - [ -0.0381558600000000, -0.0478790200000000, -0.0115943900000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0537525600000000, 0.0006627400000000, 0.0010383300000000 ] - [ -0.0521541600000000, -0.0009989700000000, 0.0058115700000000 ] - [ 0.0274502300000000, 0.0462197100000000, 0.0010383300000000 ] - [ 0.0252119500000000, 0.0456663100000000, 0.0058115700000000 ] - [ 0.0263023300000000, -0.0468824500000000, 0.0010383300000000 ] - [ 0.0269422100000000, -0.0446673400000000, 0.0058115700000000 ] - [ 0.0007886200000000, -0.0012090900000000, -0.0033330100000000 ] - [ -0.0014568700000000, 0.0012665500000000, 0.0007974100000000 ] - [ -0.0014414100000000, -0.0000784200000000, -0.0033330100000000 ] - [ 0.0018253000000000, 0.0006284100000000, 0.0007974100000000 ] - [ 0.0006527900000000, 0.0012875100000000, -0.0033330100000000 ] - [ -0.0003684300000000, -0.0018949700000000, 0.0007974100000000 ] - [ -0.0019241700000000, -0.0029106400000000, 0.0037079100000000 ] - [ 0.0041077900000000, 0.0151392700000000, 0.0124535100000000 ] - [ -0.0001969800000000, -0.0014561000000000, 0.0020050000000000 ] - [ -0.0000573800000000, -0.0026502800000000, 0.0000635600000000 ] - [ -0.0011625300000000, 0.0008986400000000, 0.0020050000000000 ] - [ -0.0022665200000000, 0.0013748300000000, 0.0000635600000000 ] - [ 0.0013595100000000, 0.0005574600000000, 0.0020050000000000 ] - [ 0.0023239000000000, 0.0012754500000000, 0.0000635600000000 ] - [ -0.0562235200000000, -0.0086486300000000, -0.0535238300000000 ] - [ 0.0016316500000000, -0.0006592000000000, 0.0012215300000000 ] - [ 0.0356016900000000, -0.0443666800000000, -0.0535238300000000 ] - [ -0.0002449400000000, 0.0017426500000000, 0.0012215300000000 ] - [ -0.0015586000000000, 0.0031217000000000, 0.0037079100000000 ] - [ 0.0110571000000000, -0.0111270800000000, 0.0124535100000000 ] - [ 0.0034827700000000, -0.0002110600000000, 0.0037079100000000 ] - [ -0.0151648900000000, -0.0040121900000000, 0.0124535100000000 ] - [ 0.0206218300000000, 0.0530153100000000, -0.0535238300000000 ] - [ -0.0013867100000000, -0.0010834500000000, 0.0012215300000000 ] - [ -0.0000768500000000, 0.0002725200000000, 0.0004756100000000 ] - [ 0.0004326800000000, -0.0005709900000000, -0.0012550500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032478600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058275300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044625800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1892157000000000 ] - [ 0.0252962700000000, -0.0441244400000000, 0.0066074100000000 ] - [ 0.0251344900000000, -0.0423878900000000, -0.0148283100000000 ] - [ 0.0255647500000000, 0.0439694300000000, 0.0066074100000000 ] - [ 0.0241417500000000, 0.0429610500000000, -0.0148283100000000 ] - [ -0.0508610200000000, 0.0001550100000000, 0.0066074100000000 ] - [ -0.0492762400000000, -0.0005731600000000, -0.0148283100000000 ] - [ 0.0005008100000000, -0.0002978700000000, -0.0028767600000000 ] - [ -0.0002552300000000, 0.0000832200000000, 0.0022991000000000 ] - [ -0.0001975800000000, -0.0002028200000000, 0.0004756100000000 ] - [ 0.0002781500000000, 0.0006602000000000, -0.0012550500000000 ] - [ 0.0002744300000000, -0.0000697000000000, 0.0004756100000000 ] - [ -0.0007108300000000, -0.0000892100000000, -0.0012550500000000 ] - [ -0.0005083700000000, -0.0002847800000000, -0.0028767600000000 ] - [ 0.0001996900000000, 0.0001794300000000, 0.0022991000000000 ] - [ 0.0000075600000000, 0.0005826500000000, -0.0028767600000000 ] - [ 0.0000555400000000, -0.0002626500000000, 0.0022991000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3849137100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027867900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0084895000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0688011000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047711600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011001900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0102611700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015647600000000 ] - [ -0.0035241100000000, 0.0035944400000000, -0.0027207700000000 ] - [ 0.0004429400000000, -0.0009883400000000, -0.0017692700000000 ] - [ -0.0013508200000000, -0.0048491900000000, -0.0027207700000000 ] - [ 0.0006344600000000, 0.0008777700000000, -0.0017692700000000 ] - [ -0.0001654800000000, 0.0005364600000000, -0.0013402000000000 ] - [ -0.0100460100000000, -0.0006872200000000, 0.0021240400000000 ] - [ -0.0003818500000000, -0.0004115400000000, -0.0013402000000000 ] - [ 0.0056181500000000, -0.0083564900000000, 0.0021240400000000 ] - [ 0.0048749400000000, 0.0012547500000000, -0.0027207700000000 ] - [ -0.0010774000000000, 0.0001105700000000, -0.0017692700000000 ] - [ 0.0005473200000000, -0.0001249200000000, -0.0013402000000000 ] - [ 0.0044278600000000, 0.0090437100000000, 0.0021240400000000 ] - [ -0.0200311000000000, 0.0605390300000000, 0.0213614300000000 ] - [ -0.0267213200000000, 0.0455593500000000, -0.0021223600000000 ] - [ 0.0536122000000000, -0.0017542700000000, -0.0141254600000000 ] - [ 0.0440017700000000, 0.0090885200000000, -0.0029143700000000 ] - [ 0.0624438900000000, -0.0129220700000000, 0.0213614300000000 ] - [ 0.0528162100000000, 0.0003616700000000, -0.0021223600000000 ] - [ -0.0424127900000000, -0.0476169600000000, 0.0213614300000000 ] - [ -0.0260948900000000, -0.0459210100000000, -0.0021223600000000 ] - [ -0.0252868600000000, 0.0473066600000000, -0.0141254600000000 ] - [ -0.0298717700000000, 0.0335623900000000, -0.0029143700000000 ] - [ -0.0283253400000000, -0.0455523900000000, -0.0141254600000000 ] - [ -0.0141300000000000, -0.0426509100000000, -0.0029143700000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0520850100000000, 0.0005045900000000, 0.0000000000000000 ] - [ -0.0531571800000000, 0.0000510300000000, 0.0000000000000000 ] - [ 0.0267099000000000, 0.0437557800000000, 0.0000000000000000 ] - [ 0.0266926200000000, 0.0459752300000000, 0.0000000000000000 ] - [ 0.0237130200000000, -0.0479756300000000, 0.0000000000000000 ] - [ 0.0264925800000000, -0.0461073100000000, 0.0000000000000000 ] - [ -0.0008728200000000, -0.0015940900000000, 0.0006172000000000 ] - [ -0.0013202000000000, 0.0008744000000000, -0.0008850800000000 ] - [ -0.0019377400000000, 0.0012680300000000, -0.0007437100000000 ] - [ 0.0010647600000000, 0.0007561500000000, -0.0007836100000000 ] - [ 0.0011648000000000, 0.0012697000000000, 0.0008594200000000 ] - [ -0.0000603200000000, -0.0015312700000000, -0.0008748000000000 ] - [ -0.0023976800000000, -0.0011699200000000, 0.0027069500000000 ] - [ -0.0013278300000000, -0.0009237300000000, 0.0005282700000000 ] - [ 0.0011648000000000, 0.0012697000000000, -0.0008594200000000 ] - [ -0.0000603200000000, -0.0015312700000000, 0.0008748000000000 ] - [ -0.0008728200000000, -0.0015940900000000, -0.0006172000000000 ] - [ -0.0013202000000000, 0.0008744000000000, 0.0008850800000000 ] - [ -0.0019377400000000, 0.0012680300000000, 0.0007437100000000 ] - [ 0.0010647600000000, 0.0007561500000000, 0.0007836100000000 ] - [ 0.0048739900000000, 0.0000411500000000, -0.0008410100000000 ] - [ 0.0018196100000000, -0.0006315700000000, -0.0006262900000000 ] - [ -0.0005132500000000, 0.0032584500000000, -0.0008347000000000 ] - [ -0.0002651900000000, 0.0017940400000000, -0.0005807900000000 ] - [ -0.0005132500000000, 0.0032584500000000, 0.0008347000000000 ] - [ -0.0002651900000000, 0.0017940400000000, 0.0005807900000000 ] - [ 0.0048739900000000, 0.0000411500000000, 0.0008410100000000 ] - [ 0.0018196100000000, -0.0006315700000000, 0.0006262900000000 ] - [ -0.0023976800000000, -0.0011699200000000, -0.0027069500000000 ] - [ -0.0013278300000000, -0.0009237300000000, -0.0005282700000000 ] - [ -0.0004520200000000, -0.0006351600000000, -0.0010077400000000 ] - [ -0.0000877100000000, 0.0000457800000000, -0.0006981900000000 ] - [ -0.0004964200000000, 0.0002325700000000, -0.0014937000000000 ] - [ -0.0004964200000000, 0.0002325700000000, 0.0014937000000000 ] - [ 0.0002683300000000, 0.0005463200000000, 0.0010212300000000 ] - [ 0.0002683300000000, 0.0005463200000000, -0.0010212300000000 ] - [ 0.0248216700000000, -0.0441676300000000, 0.0019018300000000 ] - [ 0.0248216700000000, -0.0441676300000000, -0.0019018300000000 ] - [ 0.0257208900000000, 0.0432900300000000, -0.0010916700000000 ] - [ 0.0257208900000000, 0.0432900300000000, 0.0010916700000000 ] - [ -0.0502277200000000, 0.0002188000000000, -0.0003139900000000 ] - [ -0.0502277200000000, 0.0002188000000000, 0.0003139900000000 ] - [ -0.0004520200000000, -0.0006351600000000, 0.0010077400000000 ] - [ -0.0000877100000000, 0.0000457800000000, 0.0006981900000000 ] - [ 0.0026745500000000, -0.0020160900000000, -0.0004929000000000 ] - [ 0.0002032000000000, -0.0002284000000000, -0.0008229100000000 ] - [ 0.0000419000000000, -0.0031746900000000, -0.0006002100000000 ] - [ 0.0000792900000000, -0.0005640200000000, -0.0007755600000000 ] - [ 0.0000419000000000, -0.0031746900000000, 0.0006002100000000 ] - [ 0.0000792900000000, -0.0005640200000000, 0.0007755600000000 ] - [ 0.0026745500000000, -0.0020160900000000, 0.0004929000000000 ] - [ 0.0002032000000000, -0.0002284000000000, 0.0008229100000000 ] - [ -0.0005260500000000, -0.0051984600000000, 0.0050653600000000 ] - [ -0.0001127600000000, -0.0001293400000000, 0.0011079800000000 ] - [ -0.0005260500000000, -0.0051984600000000, -0.0050653600000000 ] - [ -0.0001127600000000, -0.0001293400000000, -0.0011079800000000 ] - [ 0.0058527400000000, -0.0020606000000000, 0.0032653900000000 ] - [ 0.0001615000000000, -0.0000571700000000, -0.0026300800000000 ] - [ 0.0058527400000000, -0.0020606000000000, -0.0032653900000000 ] - [ 0.0001615000000000, -0.0000571700000000, 0.0026300800000000 ] - [ -0.0172151600000000, -0.0005729000000000, 0.0000000000000000 ] - [ -0.0002414800000000, -0.0002893600000000, 0.0000000000000000 ] - [ 0.0009711900000000, -0.0006397800000000, 0.0000000000000000 ] - [ 0.0003438100000000, -0.0000129100000000, 0.0000000000000000 ] - [ 0.0002218000000000, 0.0004658200000000, 0.0000156300000000 ] - [ 0.0002218000000000, 0.0004658200000000, -0.0000156300000000 ] - [ -0.0011807200000000, -0.0005581200000000, 0.0000026800000000 ] - [ -0.0011807200000000, -0.0005581200000000, -0.0000026800000000 ] - [ 0.0018051300000000, 0.0001585200000000, 0.0000000000000000 ] - [ -0.0000957400000000, 0.0002669000000000, 0.0000000000000000 ] - [ 0.0007781100000000, -0.0001670900000000, 0.0000808900000000 ] - [ 0.0007781100000000, -0.0001670900000000, -0.0000808900000000 ] - [ -0.0188527300000000, 0.0514946900000000, 0.0149356000000000 ] - [ -0.0259566200000000, 0.0456908200000000, 0.0061517200000000 ] - [ 0.0477836400000000, -0.0013809900000000, -0.0060555400000000 ] - [ 0.0521298400000000, -0.0000287200000000, -0.0074240000000000 ] - [ 0.0477836400000000, -0.0013809900000000, 0.0060555400000000 ] - [ 0.0521298400000000, -0.0000287200000000, 0.0074240000000000 ] - [ -0.0286488400000000, -0.0377715000000000, 0.0034978600000000 ] - [ -0.0263908300000000, -0.0448152900000000, 0.0078915000000000 ] - [ -0.0188527300000000, 0.0514946900000000, -0.0149356000000000 ] - [ -0.0259566200000000, 0.0456908200000000, -0.0061517200000000 ] - [ -0.0286488400000000, -0.0377715000000000, -0.0034978600000000 ] - [ -0.0263908300000000, -0.0448152900000000, -0.0078915000000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0542758400000000, -0.0004925400000000, 0.0000000000000000 ] - [ -0.0531995000000000, -0.0000505700000000, 0.0000000000000000 ] - [ 0.0264568800000000, 0.0483567500000000, 0.0000000000000000 ] - [ 0.0264858600000000, 0.0461329000000000, 0.0000000000000000 ] - [ 0.0294881500000000, -0.0441337000000000, 0.0000000000000000 ] - [ 0.0266862100000000, -0.0459994700000000, 0.0000000000000000 ] - [ -0.0019319100000000, 0.0035443800000000, -0.0019148400000000 ] - [ -0.0013918800000000, 0.0010936600000000, -0.0004736800000000 ] - [ 0.0050012300000000, 0.0000922000000000, -0.0006246600000000 ] - [ 0.0019950200000000, 0.0006075400000000, -0.0005756200000000 ] - [ -0.0015618300000000, -0.0045989600000000, -0.0021965000000000 ] - [ -0.0002923000000000, -0.0018053700000000, -0.0004835900000000 ] - [ -0.0002507400000000, -0.0008115500000000, -0.0013800900000000 ] - [ -0.0013840900000000, -0.0010460900000000, 0.0008308600000000 ] - [ -0.0015618300000000, -0.0045989600000000, 0.0021965000000000 ] - [ -0.0002923000000000, -0.0018053700000000, 0.0004835900000000 ] - [ -0.0019319100000000, 0.0035443800000000, 0.0019148400000000 ] - [ -0.0013918800000000, 0.0010936600000000, 0.0004736800000000 ] - [ 0.0050012300000000, 0.0000922000000000, 0.0006246600000000 ] - [ 0.0019950200000000, 0.0006075400000000, 0.0005756200000000 ] - [ -0.0018159700000000, -0.0014119400000000, -0.0005114000000000 ] - [ 0.0012396800000000, -0.0007334600000000, -0.0007333000000000 ] - [ 0.0001635700000000, 0.0000807800000000, -0.0005259500000000 ] - [ -0.0000840100000000, 0.0015373800000000, -0.0007791900000000 ] - [ 0.0001635700000000, 0.0000807800000000, 0.0005259500000000 ] - [ -0.0000840100000000, 0.0015373800000000, 0.0007791900000000 ] - [ -0.0018159700000000, -0.0014119400000000, 0.0005114000000000 ] - [ 0.0012396800000000, -0.0007334600000000, 0.0007333000000000 ] - [ -0.0002507400000000, -0.0008115500000000, 0.0013800900000000 ] - [ -0.0013840900000000, -0.0010460900000000, -0.0008308600000000 ] - [ 0.0003516400000000, 0.0008083700000000, -0.0005082000000000 ] - [ -0.0000132300000000, 0.0001246500000000, -0.0008175800000000 ] - [ 0.0004947600000000, -0.0002325700000000, 0.0014978700000000 ] - [ 0.0004947600000000, -0.0002325700000000, -0.0014978700000000 ] - [ -0.0002630500000000, -0.0005436600000000, -0.0010208300000000 ] - [ -0.0002630500000000, -0.0005436600000000, 0.0010208300000000 ] - [ 0.0257860800000000, -0.0434878200000000, -0.0018925600000000 ] - [ 0.0257860800000000, -0.0434878200000000, 0.0018925600000000 ] - [ 0.0248841200000000, 0.0443656500000000, 0.0010915400000000 ] - [ 0.0248841200000000, 0.0443656500000000, -0.0010915400000000 ] - [ -0.0509880700000000, -0.0002197100000000, 0.0003110000000000 ] - [ -0.0509880700000000, -0.0002197100000000, -0.0003110000000000 ] - [ 0.0003516400000000, 0.0008083700000000, 0.0005082000000000 ] - [ -0.0000132300000000, 0.0001246500000000, 0.0008175800000000 ] - [ -0.0027403200000000, 0.0018523600000000, -0.0010367300000000 ] - [ -0.0003011400000000, 0.0000549900000000, -0.0006928400000000 ] - [ 0.0001543700000000, 0.0031621100000000, -0.0009117100000000 ] - [ 0.0001187600000000, 0.0005605900000000, -0.0007406300000000 ] - [ 0.0001543700000000, 0.0031621100000000, 0.0009117100000000 ] - [ 0.0001187600000000, 0.0005605900000000, 0.0007406300000000 ] - [ -0.0027403200000000, 0.0018523600000000, 0.0010367300000000 ] - [ -0.0003011400000000, 0.0000549900000000, 0.0006928400000000 ] - [ 0.0005014700000000, 0.0051793900000000, -0.0016901700000000 ] - [ 0.0001128800000000, 0.0001333800000000, 0.0022532700000000 ] - [ 0.0005014700000000, 0.0051793900000000, 0.0016901700000000 ] - [ 0.0001128800000000, 0.0001333800000000, -0.0022532700000000 ] - [ -0.0058733000000000, 0.0020788600000000, -0.0066880500000000 ] - [ -0.0001560100000000, 0.0000596100000000, -0.0007280400000000 ] - [ -0.0058733000000000, 0.0020788600000000, 0.0066880500000000 ] - [ -0.0001560100000000, 0.0000596100000000, 0.0007280400000000 ] - [ 0.0169225500000000, 0.0000090900000000, 0.0000000000000000 ] - [ -0.0000852000000000, -0.0002763500000000, 0.0000000000000000 ] - [ -0.0003201800000000, 0.0006488000000000, 0.0000000000000000 ] - [ 0.0003077600000000, 0.0000127100000000, 0.0000000000000000 ] - [ -0.0008338100000000, 0.0005929600000000, -0.0000166000000000 ] - [ -0.0008338100000000, 0.0005929600000000, 0.0000166000000000 ] - [ 0.0005689500000000, -0.0005017400000000, 0.0000077100000000 ] - [ 0.0005689500000000, -0.0005017400000000, -0.0000077100000000 ] - [ -0.0021311500000000, 0.0003970500000000, 0.0000000000000000 ] - [ -0.0002301000000000, 0.0002982600000000, 0.0000000000000000 ] - [ 0.0004466600000000, 0.0001683400000000, -0.0000804900000000 ] - [ 0.0004466600000000, 0.0001683400000000, 0.0000804900000000 ] - [ -0.0333867300000000, 0.0390845400000000, -0.0003629500000000 ] - [ -0.0263092800000000, 0.0448368100000000, 0.0083306700000000 ] - [ 0.0567625600000000, 0.0013579400000000, -0.0084058800000000 ] - [ 0.0524013200000000, 0.0000313600000000, -0.0070645800000000 ] - [ 0.0567625600000000, 0.0013579400000000, 0.0084058800000000 ] - [ 0.0524013200000000, 0.0000313600000000, 0.0070645800000000 ] - [ -0.0235852700000000, -0.0527592400000000, 0.0109956500000000 ] - [ -0.0258728400000000, -0.0457072300000000, 0.0065960500000000 ] - [ -0.0333867300000000, 0.0390845400000000, 0.0003629500000000 ] - [ -0.0263092800000000, 0.0448368100000000, -0.0083306700000000 ] - [ -0.0235852700000000, -0.0527592400000000, -0.0109956500000000 ] - [ -0.0258728400000000, -0.0457072300000000, -0.0065960500000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0531728300000000, 0.0000046900000000, 0.0074882400000000 ] - [ -0.0531722400000000, 0.0000002500000000, -0.0030325400000000 ] - [ 0.0265841200000000, 0.0460450500000000, 0.0069650000000000 ] - [ 0.0265864800000000, 0.0460491300000000, -0.0030333000000000 ] - [ 0.0265904800000000, -0.0460466800000000, 0.0074882400000000 ] - [ 0.0265863400000000, -0.0460483900000000, -0.0030325400000000 ] - [ -0.0005761100000000, 0.0028437100000000, 0.0000862800000000 ] - [ -0.0013495600000000, 0.0006997500000000, -0.0013550400000000 ] - [ 0.0024643500000000, 0.0002517200000000, -0.0001473800000000 ] - [ 0.0012793100000000, 0.0007508500000000, -0.0013378200000000 ] - [ 0.0003131500000000, -0.0039766100000000, -0.0005237200000000 ] - [ -0.0000291400000000, -0.0014363600000000, -0.0013450400000000 ] - [ 0.0008908800000000, -0.0002912800000000, 0.0007728000000000 ] - [ -0.0014980600000000, -0.0012573000000000, -0.0000132400000000 ] - [ -0.0006977000000000, 0.0006258900000000, 0.0007728000000000 ] - [ -0.0003398200000000, -0.0019260100000000, -0.0000132400000000 ] - [ -0.0021969900000000, -0.0008656800000000, 0.0013652100000000 ] - [ -0.0013763100000000, 0.0013012300000000, -0.0000253300000000 ] - [ 0.0006359400000000, 0.0011079500000000, 0.0011796000000000 ] - [ 0.0018148900000000, 0.0006093000000000, -0.0000063300000000 ] - [ 0.0027507800000000, 0.0009229300000000, 0.0000862800000000 ] - [ 0.0012807800000000, -0.0008188800000000, -0.0013550400000000 ] - [ -0.0010141800000000, 0.0022600500000000, -0.0001473800000000 ] - [ 0.0000106000000000, 0.0014833400000000, -0.0013378200000000 ] - [ 0.0006415500000000, 0.0011047100000000, 0.0011796000000000 ] - [ -0.0003797800000000, 0.0018763900000000, -0.0000063300000000 ] - [ 0.0003488000000000, -0.0023354900000000, 0.0013652100000000 ] - [ 0.0018150500000000, -0.0005413100000000, -0.0000253300000000 ] - [ -0.0036004200000000, -0.0017171100000000, -0.0005237200000000 ] - [ -0.0012293500000000, -0.0007434100000000, -0.0013450400000000 ] - [ -0.0002109500000000, 0.0002244500000000, -0.0002962300000000 ] - [ -0.0000780700000000, 0.0001429500000000, -0.0013283900000000 ] - [ -0.0004218500000000, 0.0001030400000000, -0.0017081700000000 ] - [ 0.0004237400000000, -0.0001025900000000, -0.0017057700000000 ] - [ 0.0003001600000000, -0.0003138200000000, -0.0017081700000000 ] - [ -0.0003007100000000, 0.0003156700000000, -0.0017057700000000 ] - [ 0.0255096100000000, -0.0434128500000000, -0.0016380300000000 ] - [ 0.0250979000000000, -0.0442478400000000, -0.0016299100000000 ] - [ 0.0249235300000000, 0.0431688100000000, -0.0016731500000000 ] - [ 0.0256883800000000, 0.0444935800000000, -0.0016642800000000 ] - [ -0.0503514400000000, 0.0003855500000000, -0.0016380300000000 ] - [ -0.0508687000000000, -0.0003885100000000, -0.0016299100000000 ] - [ 0.0001068800000000, -0.0000538100000000, 0.0012237800000000 ] - [ -0.0000241100000000, 0.0000292400000000, 0.0001886100000000 ] - [ 0.0008263000000000, 0.0014311900000000, 0.0005368600000000 ] - [ -0.0001954300000000, -0.0003384900000000, -0.0014621400000000 ] - [ 0.0002998500000000, -0.0000704600000000, -0.0002962300000000 ] - [ 0.0001628300000000, 0.0000038700000000, -0.0013283900000000 ] - [ -0.0001000400000000, 0.0000656500000000, 0.0012237800000000 ] - [ 0.0000373800000000, -0.0000062600000000, 0.0001886100000000 ] - [ -0.0008914100000000, -0.0015439600000000, 0.0021327500000000 ] - [ 0.0000930400000000, 0.0001611400000000, 0.0000568300000000 ] - [ 0.0033973200000000, -0.0037779800000000, 0.0043674600000000 ] - [ -0.0000832000000000, 0.0000954400000000, 0.0034156400000000 ] - [ -0.0033721800000000, 0.0037505200000000, 0.0010779800000000 ] - [ 0.0000830900000000, -0.0000946100000000, 0.0001248700000000 ] - [ 0.0049341400000000, -0.0010451300000000, 0.0010779800000000 ] - [ -0.0001234800000000, 0.0000246600000000, 0.0001248700000000 ] - [ -0.0049704800000000, 0.0010531700000000, 0.0043674600000000 ] - [ 0.0001242600000000, -0.0000243300000000, 0.0034156400000000 ] - [ -0.0001666700000000, -0.0002886800000000, -0.0256301200000000 ] - [ -0.0001639300000000, -0.0002839300000000, 0.0006419800000000 ] - [ 0.0003275900000000, 0.0000003500000000, -0.0015805800000000 ] - [ 0.0003267600000000, -0.0000000800000000, 0.0005592000000000 ] - [ -0.0003175500000000, 0.0006582700000000, 0.0004469500000000 ] - [ -0.0002972400000000, 0.0004057800000000, 0.0004457200000000 ] - [ -0.0003849000000000, -0.0006666700000000, 0.0031502500000000 ] - [ -0.0002284400000000, -0.0003956700000000, 0.0031874900000000 ] - [ -0.0001634900000000, 0.0002838800000000, -0.0015805800000000 ] - [ -0.0001634500000000, 0.0002829400000000, 0.0005592000000000 ] - [ 0.0007288500000000, 0.0000541300000000, 0.0004469500000000 ] - [ 0.0005000400000000, -0.0000545300000000, 0.0004457200000000 ] - [ -0.0197645500000000, 0.0489069700000000, 0.0046881400000000 ] - [ -0.0260943100000000, 0.0448011000000000, 0.0108179100000000 ] - [ 0.0522594100000000, -0.0073038900000000, -0.0097719300000000 ] - [ 0.0526509500000000, 0.0002023800000000, -0.0036667100000000 ] - [ 0.0522369500000000, 0.0073368800000000, 0.0046881400000000 ] - [ 0.0518460400000000, -0.0001977800000000, 0.0108179100000000 ] - [ -0.0297676100000000, -0.0515590200000000, 0.0048811800000000 ] - [ -0.0258138900000000, -0.0447109700000000, 0.0108506400000000 ] - [ -0.0324550600000000, 0.0416060300000000, -0.0097719300000000 ] - [ -0.0261502100000000, 0.0456982500000000, -0.0036667100000000 ] - [ -0.0224882000000000, -0.0389507100000000, -0.0095779800000000 ] - [ -0.0264344400000000, -0.0457858000000000, -0.0036344800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0528427900000000, -0.0001133400000000, 0.0000738300000000 ] - [ -0.0528427900000000, -0.0001133400000000, -0.0000738300000000 ] - [ 0.0261768600000000, 0.0464250200000000, -0.0018067500000000 ] - [ 0.0261768600000000, 0.0464250200000000, 0.0018067500000000 ] - [ 0.0269045100000000, -0.0455578700000000, 0.0011349700000000 ] - [ 0.0269045100000000, -0.0455578700000000, -0.0011349700000000 ] - [ -0.0013020700000000, 0.0008619500000000, -0.0008459300000000 ] - [ -0.0032489200000000, 0.0008747500000000, 0.0017337800000000 ] - [ 0.0017242800000000, 0.0006271400000000, -0.0006651700000000 ] - [ 0.0045626800000000, 0.0000181500000000, -0.0001791200000000 ] - [ -0.0001575500000000, -0.0017126100000000, -0.0007275700000000 ] - [ -0.0006452300000000, -0.0031842800000000, -0.0001557700000000 ] - [ -0.0022855300000000, 0.0021262800000000, 0.0031474400000000 ] - [ -0.0013779700000000, -0.0009793800000000, 0.0005472900000000 ] - [ -0.0006452300000000, -0.0031842800000000, 0.0001557700000000 ] - [ -0.0001575500000000, -0.0017126100000000, 0.0007275700000000 ] - [ -0.0032489200000000, 0.0008747500000000, -0.0017337800000000 ] - [ -0.0013020700000000, 0.0008619500000000, 0.0008459300000000 ] - [ 0.0045626800000000, 0.0000181500000000, 0.0001791200000000 ] - [ 0.0017242800000000, 0.0006271400000000, 0.0006651700000000 ] - [ 0.0011916400000000, -0.0007420600000000, -0.0007201500000000 ] - [ -0.0021909700000000, -0.0012862200000000, -0.0012029800000000 ] - [ -0.0001343100000000, 0.0015963400000000, -0.0005826900000000 ] - [ 0.0007414800000000, -0.0016730200000000, -0.0028848900000000 ] - [ 0.0007414800000000, -0.0016730200000000, 0.0028848900000000 ] - [ -0.0001343100000000, 0.0015963400000000, 0.0005826900000000 ] - [ -0.0021909700000000, -0.0012862200000000, 0.0012029800000000 ] - [ 0.0011916400000000, -0.0007420600000000, 0.0007201500000000 ] - [ -0.0013779700000000, -0.0009793800000000, -0.0005472900000000 ] - [ -0.0022855300000000, 0.0021262800000000, -0.0031474400000000 ] - [ 0.0036889200000000, -0.0001492300000000, 0.0010310600000000 ] - [ 0.0001748600000000, 0.0001967200000000, -0.0006848500000000 ] - [ 0.0028414800000000, 0.0013207700000000, 0.0000000000000000 ] - [ 0.0000593200000000, -0.0000582600000000, 0.0000000000000000 ] - [ 0.0033925600000000, 0.0002835800000000, 0.0000000000000000 ] - [ -0.0000799000000000, -0.0000311900000000, 0.0000000000000000 ] - [ 0.0257228100000000, -0.0415788100000000, 0.0000000000000000 ] - [ 0.0253908400000000, -0.0437840400000000, 0.0000000000000000 ] - [ 0.0218380500000000, 0.0461148000000000, 0.0000000000000000 ] - [ 0.0252001700000000, 0.0438290500000000, 0.0000000000000000 ] - [ -0.0493566400000000, -0.0009776800000000, 0.0000000000000000 ] - [ -0.0505823000000000, -0.0000245900000000, 0.0000000000000000 ] - [ 0.0001748600000000, 0.0001967200000000, 0.0006848500000000 ] - [ 0.0036889200000000, -0.0001492300000000, -0.0010310600000000 ] - [ -0.0006095400000000, 0.0007222900000000, -0.0006078600000000 ] - [ -0.0001177800000000, -0.0000386000000000, -0.0008133000000000 ] - [ -0.0000387400000000, 0.0031168300000000, -0.0008787400000000 ] - [ 0.0000784600000000, 0.0005588200000000, -0.0007457800000000 ] - [ 0.0000784600000000, 0.0005588200000000, 0.0007457800000000 ] - [ -0.0000387400000000, 0.0031168300000000, 0.0008787400000000 ] - [ -0.0001177800000000, -0.0000386000000000, 0.0008133000000000 ] - [ -0.0006095400000000, 0.0007222900000000, 0.0006078600000000 ] - [ 0.0002269400000000, 0.0000987500000000, 0.0015745100000000 ] - [ 0.0108604000000000, 0.0027850400000000, 0.0114046300000000 ] - [ 0.0108604000000000, 0.0027850400000000, -0.0114046300000000 ] - [ 0.0002269400000000, 0.0000987500000000, -0.0015745100000000 ] - [ 0.0011393900000000, 0.0077182900000000, 0.0042274600000000 ] - [ -0.0001645500000000, 0.0001920200000000, -0.0017874900000000 ] - [ -0.0001645500000000, 0.0001920200000000, 0.0017874900000000 ] - [ 0.0011393900000000, 0.0077182900000000, -0.0042274600000000 ] - [ 0.0003623400000000, -0.0002441700000000, -0.0000094400000000 ] - [ 0.0003623400000000, -0.0002441700000000, 0.0000094400000000 ] - [ 0.0004764900000000, 0.0001558400000000, -0.0001041100000000 ] - [ 0.0004764900000000, 0.0001558400000000, 0.0001041100000000 ] - [ -0.0339607700000000, -0.0047879500000000, 0.0000000000000000 ] - [ -0.0003713100000000, 0.0005494100000000, 0.0000000000000000 ] - [ 0.0014593500000000, -0.0005125200000000, 0.0000000000000000 ] - [ -0.0002466800000000, -0.0004963600000000, 0.0000000000000000 ] - [ -0.0010392100000000, 0.0003141100000000, -0.0000837100000000 ] - [ -0.0010392100000000, 0.0003141100000000, 0.0000837100000000 ] - [ 0.0011491000000000, 0.0006930000000000, 0.0000000000000000 ] - [ 0.0006238400000000, -0.0000058100000000, 0.0000000000000000 ] - [ -0.0263526400000000, 0.0449262100000000, 0.0065650900000000 ] - [ -0.0278325200000000, 0.0383098400000000, 0.0106848000000000 ] - [ 0.0477077200000000, 0.0010019300000000, -0.0080600300000000 ] - [ 0.0521492300000000, -0.0000335100000000, -0.0071628600000000 ] - [ 0.0521492300000000, -0.0000335100000000, 0.0071628600000000 ] - [ 0.0477077200000000, 0.0010019300000000, 0.0080600300000000 ] - [ -0.0259263000000000, -0.0455506400000000, 0.0082801100000000 ] - [ -0.0184395500000000, -0.0516281000000000, -0.0007662000000000 ] - [ -0.0278325200000000, 0.0383098400000000, -0.0106848000000000 ] - [ -0.0263526400000000, 0.0449262100000000, -0.0065650900000000 ] - [ -0.0184395500000000, -0.0516281000000000, 0.0007662000000000 ] - [ -0.0259263000000000, -0.0455506400000000, -0.0082801100000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0535152700000000, 0.0001147300000000, -0.0000684500000000 ] - [ -0.0535152700000000, 0.0001147300000000, 0.0000684500000000 ] - [ 0.0270040900000000, 0.0456845700000000, 0.0018013000000000 ] - [ 0.0270040900000000, 0.0456845700000000, -0.0018013000000000 ] - [ 0.0262719600000000, -0.0465503900000000, -0.0011360800000000 ] - [ 0.0262719600000000, -0.0465503900000000, 0.0011360800000000 ] - [ -0.0014084000000000, 0.0011038800000000, -0.0005141000000000 ] - [ 0.0005561500000000, 0.0010852700000000, -0.0030864900000000 ] - [ 0.0013350800000000, 0.0007371100000000, -0.0006938600000000 ] - [ -0.0015068500000000, 0.0013568000000000, -0.0011870900000000 ] - [ -0.0001940400000000, -0.0016235900000000, -0.0006308200000000 ] - [ 0.0002954000000000, -0.0001532700000000, -0.0012076700000000 ] - [ -0.0004485100000000, -0.0041164500000000, -0.0018014100000000 ] - [ -0.0013347600000000, -0.0009908600000000, 0.0008123800000000 ] - [ 0.0002954000000000, -0.0001532700000000, 0.0012076700000000 ] - [ -0.0001940400000000, -0.0016235900000000, 0.0006308200000000 ] - [ 0.0005561500000000, 0.0010852700000000, 0.0030864900000000 ] - [ -0.0014084000000000, 0.0011038800000000, 0.0005141000000000 ] - [ -0.0015068500000000, 0.0013568000000000, 0.0011870900000000 ] - [ 0.0013350800000000, 0.0007371100000000, 0.0006938600000000 ] - [ 0.0018671200000000, -0.0006228400000000, -0.0006396300000000 ] - [ 0.0052554400000000, -0.0000747800000000, -0.0001515000000000 ] - [ -0.0002168700000000, 0.0017371700000000, -0.0007759400000000 ] - [ -0.0011160100000000, 0.0050207900000000, 0.0015339000000000 ] - [ -0.0011160100000000, 0.0050207900000000, -0.0015339000000000 ] - [ -0.0002168700000000, 0.0017371700000000, 0.0007759400000000 ] - [ 0.0052554400000000, -0.0000747800000000, 0.0001515000000000 ] - [ 0.0018671200000000, -0.0006228400000000, 0.0006396300000000 ] - [ -0.0013347600000000, -0.0009908600000000, -0.0008123800000000 ] - [ -0.0004485100000000, -0.0041164500000000, 0.0018014100000000 ] - [ -0.0037611400000000, 0.0002835600000000, -0.0025034900000000 ] - [ -0.0002743500000000, -0.0000257800000000, -0.0008315100000000 ] - [ -0.0027359400000000, -0.0011836200000000, 0.0000000000000000 ] - [ -0.0000602200000000, 0.0000591200000000, 0.0000000000000000 ] - [ -0.0037835200000000, -0.0003514100000000, 0.0000000000000000 ] - [ 0.0000812900000000, 0.0000304000000000, 0.0000000000000000 ] - [ 0.0248582200000000, -0.0460576300000000, 0.0000000000000000 ] - [ 0.0252153600000000, -0.0438698500000000, 0.0000000000000000 ] - [ 0.0287921100000000, 0.0415436100000000, 0.0000000000000000 ] - [ 0.0254074400000000, 0.0438255200000000, 0.0000000000000000 ] - [ -0.0518648100000000, 0.0009613600000000, 0.0000000000000000 ] - [ -0.0506324300000000, 0.0000241000000000, 0.0000000000000000 ] - [ -0.0002743500000000, -0.0000257800000000, 0.0008315100000000 ] - [ -0.0037611400000000, 0.0002835600000000, 0.0025034900000000 ] - [ 0.0005128400000000, -0.0009014400000000, -0.0009080500000000 ] - [ 0.0000181900000000, -0.0001347000000000, -0.0007028500000000 ] - [ 0.0002361900000000, -0.0031125300000000, -0.0006405200000000 ] - [ 0.0001194900000000, -0.0005606800000000, -0.0007696300000000 ] - [ 0.0001194900000000, -0.0005606800000000, 0.0007696300000000 ] - [ 0.0002361900000000, -0.0031125300000000, 0.0006405200000000 ] - [ 0.0000181900000000, -0.0001347000000000, 0.0007028500000000 ] - [ 0.0005128400000000, -0.0009014400000000, 0.0009080500000000 ] - [ -0.0002243500000000, -0.0000969700000000, 0.0017852300000000 ] - [ -0.0109930900000000, -0.0028206500000000, -0.0081724300000000 ] - [ -0.0109930900000000, -0.0028206500000000, 0.0081724300000000 ] - [ -0.0002243500000000, -0.0000969700000000, -0.0017852300000000 ] - [ -0.0011579600000000, -0.0076651400000000, -0.0075733900000000 ] - [ 0.0001680800000000, -0.0001877100000000, -0.0015716700000000 ] - [ 0.0001680800000000, -0.0001877100000000, 0.0015716700000000 ] - [ -0.0011579600000000, -0.0076651400000000, 0.0075733900000000 ] - [ -0.0006894100000000, -0.0003199400000000, 0.0000108000000000 ] - [ -0.0006894100000000, -0.0003199400000000, -0.0000108000000000 ] - [ 0.0001759800000000, -0.0001572700000000, 0.0001046200000000 ] - [ 0.0001759800000000, -0.0001572700000000, -0.0001046200000000 ] - [ 0.0338177400000000, 0.0058456300000000, 0.0000000000000000 ] - [ -0.0002409600000000, 0.0005104900000000, 0.0000000000000000 ] - [ -0.0020732900000000, -0.0005378100000000, 0.0000000000000000 ] - [ -0.0003648900000000, -0.0005626800000000, 0.0000000000000000 ] - [ 0.0007145200000000, 0.0002510600000000, 0.0000730300000000 ] - [ 0.0007145200000000, 0.0002510600000000, -0.0000730300000000 ] - [ 0.0000750300000000, -0.0007010200000000, 0.0000000000000000 ] - [ 0.0006005000000000, 0.0000053300000000, 0.0000000000000000 ] - [ -0.0259104900000000, 0.0455999900000000, 0.0079212900000000 ] - [ -0.0244068300000000, 0.0522339400000000, 0.0037961600000000 ] - [ 0.0568416200000000, -0.0009747000000000, -0.0064587100000000 ] - [ 0.0523813400000000, 0.0000355200000000, -0.0073207900000000 ] - [ 0.0523813400000000, 0.0000355200000000, 0.0073207900000000 ] - [ 0.0568416200000000, -0.0009747000000000, 0.0064587100000000 ] - [ -0.0263388700000000, -0.0449721100000000, 0.0062086500000000 ] - [ -0.0338020800000000, -0.0389533700000000, 0.0151650000000000 ] - [ -0.0244068300000000, 0.0522339400000000, -0.0037961600000000 ] - [ -0.0259104900000000, 0.0455999900000000, -0.0079212900000000 ] - [ -0.0338020800000000, -0.0389533700000000, -0.0151650000000000 ] - [ -0.0263388700000000, -0.0449721100000000, -0.0062086500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0532516000000000, 0.0004348300000000, -0.0016829000000000 ] - [ -0.0531167100000000, -0.0004307600000000, -0.0016898100000000 ] - [ 0.0262492300000000, 0.0463346500000000, -0.0016829000000000 ] - [ 0.0269314100000000, 0.0457850400000000, -0.0016898100000000 ] - [ 0.0267901400000000, -0.0464018800000000, -0.0014153300000000 ] - [ 0.0263942700000000, -0.0457162100000000, -0.0014270100000000 ] - [ -0.0014460300000000, 0.0009410800000000, -0.0013391700000000 ] - [ 0.0013882100000000, 0.0011656700000000, -0.0007845400000000 ] - [ 0.0015137000000000, 0.0005482700000000, -0.0013473100000000 ] - [ 0.0008283300000000, 0.0033633700000000, -0.0004963400000000 ] - [ -0.0001312400000000, -0.0016090800000000, -0.0012319200000000 ] - [ 0.0001474300000000, -0.0014919200000000, 0.0001258400000000 ] - [ 0.0006197700000000, -0.0029034800000000, 0.0009189600000000 ] - [ -0.0014659800000000, -0.0009070000000000, 0.0000396500000000 ] - [ -0.0004781100000000, -0.0018162400000000, 0.0015169500000000 ] - [ -0.0002011700000000, -0.0016993400000000, 0.0001532400000000 ] - [ -0.0040905300000000, 0.0007667300000000, 0.0006212700000000 ] - [ -0.0012523000000000, 0.0009957700000000, 0.0000501800000000 ] - [ 0.0022046000000000, -0.0019884700000000, 0.0009189600000000 ] - [ 0.0015184800000000, 0.0008160800000000, 0.0000396500000000 ] - [ 0.0014591200000000, -0.0006908900000000, -0.0012319200000000 ] - [ 0.0012183200000000, -0.0008736400000000, 0.0001258400000000 ] - [ -0.0000919800000000, 0.0017228400000000, -0.0013391700000000 ] - [ -0.0017036000000000, -0.0006193900000000, -0.0007845400000000 ] - [ 0.0013812600000000, 0.0039258700000000, 0.0006212700000000 ] - [ -0.0002362100000000, 0.0015824100000000, 0.0000501800000000 ] - [ 0.0018119600000000, -0.0004940600000000, 0.0015169500000000 ] - [ 0.0015722600000000, -0.0006754600000000, 0.0001532400000000 ] - [ -0.0012316600000000, -0.0010367700000000, -0.0013473100000000 ] - [ -0.0033269300000000, 0.0009643400000000, -0.0004963400000000 ] - [ 0.0015750500000000, -0.0027280600000000, 0.0043200700000000 ] - [ 0.0000026800000000, -0.0000046400000000, -0.0013602900000000 ] - [ -0.0000051400000000, -0.0000080000000000, 0.0050917200000000 ] - [ -0.0000005000000000, -0.0000002100000000, -0.0013124900000000 ] - [ 0.0000095000000000, 0.0000004500000000, 0.0050917200000000 ] - [ 0.0000004300000000, 0.0000003300000000, -0.0013124900000000 ] - [ 0.0252980800000000, -0.0438175600000000, 0.0061399600000000 ] - [ 0.0253024800000000, -0.0438251700000000, -0.0023971000000000 ] - [ 0.0253034600000000, 0.0438225800000000, 0.0066538700000000 ] - [ 0.0253024200000000, 0.0438252400000000, -0.0024305700000000 ] - [ -0.0506031900000000, -0.0000021500000000, 0.0066538700000000 ] - [ -0.0506049800000000, 0.0000000800000000, -0.0024305700000000 ] - [ -0.0001017800000000, 0.0001762800000000, 0.0001534200000000 ] - [ -0.0015628700000000, 0.0027069700000000, 0.0056745000000000 ] - [ -0.0000168000000000, 0.0002841400000000, -0.0001288300000000 ] - [ -0.0000576200000000, -0.0001253500000000, -0.0012730600000000 ] - [ -0.0002376700000000, 0.0001566200000000, -0.0001288300000000 ] - [ 0.0001373700000000, -0.0000127800000000, -0.0012730600000000 ] - [ 0.0000597900000000, 0.0000117500000000, 0.0002419800000000 ] - [ 0.0004346200000000, -0.0001537700000000, 0.0013835000000000 ] - [ -0.0000400700000000, -0.0000459000000000, 0.0002419800000000 ] - [ -0.0000841400000000, -0.0004532700000000, 0.0013835000000000 ] - [ -0.0001392300000000, -0.0000263500000000, 0.0030529200000000 ] - [ 0.0078081800000000, 0.0011725300000000, -0.0004060100000000 ] - [ -0.0078489000000000, -0.0011712500000000, -0.0038737800000000 ] - [ 0.0001341700000000, 0.0000296200000000, -0.0003751700000000 ] - [ 0.0049387800000000, 0.0062117200000000, -0.0038737800000000 ] - [ -0.0000927300000000, -0.0001013800000000, -0.0003751700000000 ] - [ 0.0000924300000000, 0.0001074100000000, 0.0030529200000000 ] - [ -0.0049195300000000, -0.0061758200000000, -0.0004060100000000 ] - [ -0.0001474500000000, -0.0001810600000000, 0.0004461200000000 ] - [ -0.0001797200000000, -0.0003859700000000, 0.0004469900000000 ] - [ 0.0002305300000000, 0.0000371700000000, 0.0004461200000000 ] - [ 0.0004241200000000, -0.0000373400000000, 0.0004469900000000 ] - [ -0.0004218400000000, 0.0007306500000000, -0.0265913300000000 ] - [ -0.0003047900000000, 0.0005279100000000, 0.0005343500000000 ] - [ -0.0003042100000000, -0.0005278400000000, -0.0012304900000000 ] - [ -0.0003046000000000, -0.0005276000000000, 0.0004420800000000 ] - [ -0.0001667200000000, 0.0002887700000000, 0.0031878800000000 ] - [ -0.0001616300000000, 0.0002799500000000, 0.0031497800000000 ] - [ 0.0006092300000000, -0.0000004700000000, -0.0012304900000000 ] - [ 0.0006092100000000, -0.0000000100000000, 0.0004420800000000 ] - [ -0.0261763700000000, 0.0453388000000000, 0.0103562000000000 ] - [ -0.0233675000000000, 0.0404737100000000, 0.0044540000000000 ] - [ 0.0511568700000000, -0.0080520400000000, -0.0089369300000000 ] - [ 0.0524726000000000, 0.0002450500000000, -0.0039976700000000 ] - [ 0.0520909900000000, -0.0002470800000000, 0.0104932700000000 ] - [ 0.0534060900000000, 0.0080088500000000, 0.0055706100000000 ] - [ -0.0258315200000000, -0.0452356600000000, 0.0104932700000000 ] - [ -0.0336389100000000, -0.0422466000000000, 0.0055706100000000 ] - [ -0.0289213500000000, 0.0500932400000000, -0.0100714200000000 ] - [ -0.0261080200000000, 0.0452204200000000, -0.0041320200000000 ] - [ -0.0186051600000000, -0.0483291700000000, -0.0089369300000000 ] - [ -0.0264485200000000, -0.0453200800000000, -0.0039976700000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0588003300000000, 0.0048060000000000, -0.0218079500000000 ] - [ -0.0532884000000000, -0.0003551900000000, 0.0021572100000000 ] - [ 0.0276431300000000, 0.0451887500000000, 0.0072118000000000 ] - [ 0.0265849000000000, 0.0462086100000000, -0.0019178900000000 ] - [ 0.0423655800000000, -0.0458795400000000, 0.0011633400000000 ] - [ 0.0267084100000000, -0.0464318200000000, -0.0028629000000000 ] - [ -0.0177887100000000, 0.0145635400000000, -0.0005162600000000 ] - [ -0.0013647300000000, 0.0008356600000000, -0.0008575200000000 ] - [ 0.0483878400000000, -0.0098879200000000, -0.0095271500000000 ] - [ 0.0013790100000000, 0.0006806700000000, -0.0009392800000000 ] - [ -0.0406395100000000, -0.0192704600000000, -0.0007452900000000 ] - [ -0.0006602900000000, -0.0022009400000000, -0.0008045400000000 ] - [ -0.0003410200000000, -0.0005964600000000, -0.0001729500000000 ] - [ 0.0000323000000000, 0.0011558200000000, 0.0005175700000000 ] - [ -0.0034147200000000, -0.0036105900000000, 0.0004202600000000 ] - [ -0.0039050400000000, -0.0053522800000000, -0.0006490500000000 ] - [ -0.0024377600000000, 0.0007211300000000, 0.0016003800000000 ] - [ -0.0024983100000000, 0.0027777900000000, -0.0018499400000000 ] - [ 0.0031579700000000, 0.0001422800000000, 0.0039393900000000 ] - [ 0.0026402000000000, 0.0004058700000000, -0.0020677400000000 ] - [ -0.0091632100000000, -0.0071916600000000, -0.0004791400000000 ] - [ 0.0011585800000000, -0.0007355900000000, -0.0009067300000000 ] - [ -0.0101065200000000, 0.0066732900000000, -0.0012234000000000 ] - [ -0.0004479700000000, 0.0019684400000000, -0.0008591700000000 ] - [ -0.0024853000000000, 0.0035068900000000, -0.0004519900000000 ] - [ -0.0013874900000000, 0.0029565500000000, 0.0026164300000000 ] - [ 0.0004116100000000, -0.0016081000000000, 0.0006453300000000 ] - [ -0.0001186800000000, -0.0012729000000000, 0.0012538400000000 ] - [ 0.0182884300000000, 0.0115896300000000, 0.0020136200000000 ] - [ -0.0012441100000000, -0.0007337300000000, -0.0009964900000000 ] - [ 0.0029109200000000, 0.0024536900000000, -0.0012047400000000 ] - [ 0.0029073300000000, 0.0023821600000000, -0.0003781500000000 ] - [ -0.0005289600000000, -0.0003197600000000, 0.0004466400000000 ] - [ -0.0128033100000000, 0.0007013800000000, -0.0187211600000000 ] - [ -0.0003507000000000, 0.0002244200000000, -0.0008702200000000 ] - [ -0.0015882600000000, -0.0024037900000000, 0.0062666900000000 ] - [ 0.0254892000000000, -0.0441352800000000, -0.0010263100000000 ] - [ 0.0443742700000000, -0.0451177500000000, 0.0010187400000000 ] - [ 0.0252649100000000, 0.0438562900000000, 0.0003599200000000 ] - [ 0.0255531700000000, 0.0426592800000000, -0.0052182300000000 ] - [ -0.0511190800000000, -0.0000855200000000, -0.0035615900000000 ] - [ -0.0572353800000000, 0.0038581100000000, 0.0201336500000000 ] - [ 0.0194051300000000, 0.0186620000000000, 0.0004995800000000 ] - [ 0.0007636800000000, 0.0005775900000000, 0.0005861500000000 ] - [ 0.0042290000000000, -0.0019430400000000, -0.0019472900000000 ] - [ 0.0064152600000000, -0.0025556000000000, 0.0002690400000000 ] - [ 0.0010851100000000, 0.0015462800000000, -0.0003084300000000 ] - [ 0.0011953300000000, -0.0007676400000000, -0.0021806000000000 ] - [ 0.0276467300000000, 0.0067337400000000, 0.0032346500000000 ] - [ 0.0001510600000000, 0.0002037100000000, 0.0005103600000000 ] - [ 0.0703915000000000, 0.0101826100000000, -0.0095079800000000 ] - [ 0.0009878200000000, -0.0006595000000000, 0.0005487600000000 ] - [ 0.0118832600000000, 0.0164025700000000, -0.0043896600000000 ] - [ 0.0003415700000000, -0.0002927300000000, 0.0023139900000000 ] - [ 0.0013827100000000, -0.0002859300000000, -0.0008802200000000 ] - [ 0.0006317500000000, -0.0012445900000000, -0.0054664000000000 ] - [ 0.0034834100000000, 0.0011095000000000, -0.0039025000000000 ] - [ 0.0026003000000000, 0.0009861600000000, 0.0103552600000000 ] - [ 0.0840813800000000, -0.0046844500000000, 0.0180756300000000 ] - [ 0.0004286600000000, 0.0003970600000000, 0.0016867700000000 ] - [ 0.0070882100000000, 0.0051187000000000, 0.0062993600000000 ] - [ 0.0000213000000000, -0.0001189600000000, 0.0000304800000000 ] - [ 0.0058952800000000, 0.0072125600000000, -0.0063652600000000 ] - [ 0.0006740500000000, 0.0003191500000000, 0.0003764200000000 ] - [ -0.0005171600000000, 0.0001759500000000, -0.0000333400000000 ] - [ -0.0020186200000000, -0.0064631400000000, 0.0027864400000000 ] - [ -0.0000890000000000, -0.0002909500000000, 0.0003090700000000 ] - [ 0.0073574100000000, 0.0055375600000000, -0.0074706100000000 ] - [ -0.0026983100000000, -0.0072383000000000, -0.0036542700000000 ] - [ -0.0004144900000000, -0.0001774700000000, 0.0003124300000000 ] - [ 0.0009172700000000, 0.0002200400000000, -0.0001167500000000 ] - [ 0.0067933300000000, 0.0072325900000000, 0.0064245300000000 ] - [ -0.3177264400000000, 0.0418696900000000, 0.0057178100000000 ] - [ -0.0262055200000000, 0.0454369600000000, 0.0092485200000000 ] - [ 0.0534788700000000, -0.0002925600000000, 0.0093744500000000 ] - [ 0.0503392700000000, 0.0015475600000000, -0.0225548900000000 ] - [ 0.1322594800000000, -0.0710588900000000, 0.0145294400000000 ] - [ 0.0517942200000000, 0.0002569900000000, 0.0083304700000000 ] - [ -0.0445720400000000, -0.0310299800000000, 0.0055888000000000 ] - [ -0.0264396400000000, -0.0454236100000000, 0.0084114200000000 ] - [ -0.0347819000000000, 0.0452985200000000, -0.0072567200000000 ] - [ -0.0351965600000000, 0.0471232800000000, 0.0040267600000000 ] - [ -0.0271850600000000, -0.0463004700000000, -0.0121312000000000 ] - [ -0.0274176100000000, -0.0464498800000000, -0.0028294900000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0475298300000000, -0.0048577200000000, 0.0218258700000000 ] - [ -0.0530793800000000, 0.0003519200000000, -0.0021643100000000 ] - [ 0.0255341500000000, 0.0469478700000000, -0.0072211000000000 ] - [ 0.0265976600000000, 0.0459125400000000, 0.0019063400000000 ] - [ 0.0106580800000000, -0.0461937000000000, -0.0000955600000000 ] - [ 0.0264350500000000, -0.0456472100000000, 0.0028427900000000 ] - [ 0.0150443300000000, -0.0125262100000000, -0.0008610200000000 ] - [ -0.0013342800000000, 0.0011038200000000, -0.0005317800000000 ] - [ -0.0396018500000000, 0.0096551700000000, 0.0075832200000000 ] - [ 0.0016444800000000, 0.0006853100000000, -0.0004491100000000 ] - [ 0.0402337400000000, 0.0158778700000000, -0.0006419000000000 ] - [ 0.0003251500000000, -0.0011114600000000, -0.0005834800000000 ] - [ -0.0023658600000000, -0.0013773300000000, 0.0015393600000000 ] - [ -0.0027289400000000, -0.0031112500000000, 0.0008748700000000 ] - [ 0.0030803400000000, 0.0002987800000000, 0.0009786500000000 ] - [ 0.0035588200000000, 0.0020267700000000, 0.0020102000000000 ] - [ -0.0002554200000000, 0.0012269000000000, -0.0002062600000000 ] - [ -0.0002046100000000, -0.0008133200000000, 0.0032174700000000 ] - [ -0.0000588000000000, 0.0012060000000000, -0.0025705300000000 ] - [ 0.0004253100000000, 0.0009504600000000, 0.0034437000000000 ] - [ 0.0121707400000000, 0.0058140600000000, -0.0009076200000000 ] - [ 0.0018683500000000, -0.0006317800000000, -0.0004817400000000 ] - [ 0.0097195500000000, -0.0033749900000000, -0.0001711200000000 ] - [ 0.0001112200000000, 0.0013445100000000, -0.0005283800000000 ] - [ 0.0021457000000000, -0.0001982100000000, 0.0018428200000000 ] - [ 0.0010532200000000, 0.0003494400000000, -0.0012296500000000 ] - [ 0.0026138400000000, 0.0002422100000000, 0.0007463100000000 ] - [ 0.0031408800000000, -0.0000909500000000, 0.0001314300000000 ] - [ -0.0207460600000000, -0.0132098600000000, -0.0034140100000000 ] - [ -0.0014519000000000, -0.0012030000000000, -0.0003923700000000 ] - [ -0.0030158400000000, -0.0022824500000000, -0.0003041000000000 ] - [ -0.0030131600000000, -0.0022139300000000, -0.0011428300000000 ] - [ 0.0005349600000000, 0.0003205800000000, -0.0004566300000000 ] - [ 0.0127420300000000, -0.0006812500000000, 0.0185744500000000 ] - [ 0.0003500000000000, -0.0002271300000000, 0.0008623000000000 ] - [ 0.0015757300000000, 0.0023884700000000, -0.0062355200000000 ] - [ 0.0250856600000000, -0.0434804300000000, 0.0010449500000000 ] - [ 0.0059384000000000, -0.0423036100000000, -0.0019923800000000 ] - [ 0.0253391100000000, 0.0437970300000000, -0.0003701400000000 ] - [ 0.0250546500000000, 0.0450157900000000, 0.0052415000000000 ] - [ -0.0500920500000000, 0.0000853900000000, 0.0035430000000000 ] - [ -0.0439425800000000, -0.0039140200000000, -0.0201226000000000 ] - [ -0.0195365000000000, -0.0185101700000000, 0.0010223500000000 ] - [ -0.0008614800000000, -0.0004063700000000, 0.0009260400000000 ] - [ -0.0044058600000000, 0.0018066200000000, 0.0004015900000000 ] - [ -0.0065730600000000, 0.0024101800000000, -0.0017639000000000 ] - [ -0.0008817900000000, -0.0015066000000000, -0.0012210300000000 ] - [ -0.0009965700000000, 0.0007927600000000, 0.0006768300000000 ] - [ -0.0276479200000000, -0.0070563000000000, -0.0017436300000000 ] - [ 0.0000465500000000, -0.0002049700000000, 0.0010017600000000 ] - [ -0.0791908900000000, -0.0079192900000000, 0.0116932300000000 ] - [ -0.0010829200000000, 0.0004871300000000, 0.0009618600000000 ] - [ -0.0118230700000000, -0.0163157600000000, 0.0078253400000000 ] - [ -0.0003381100000000, 0.0002887400000000, 0.0011193600000000 ] - [ -0.0013697100000000, 0.0003078300000000, -0.0025446300000000 ] - [ -0.0006230100000000, 0.0012549400000000, 0.0020354400000000 ] - [ -0.0035104100000000, -0.0011054000000000, 0.0004639200000000 ] - [ -0.0026179500000000, -0.0009824600000000, -0.0136537100000000 ] - [ -0.0833180300000000, 0.0044438400000000, -0.0145516900000000 ] - [ -0.0004211700000000, -0.0003933200000000, 0.0017488900000000 ] - [ -0.0074613800000000, -0.0057454600000000, -0.0063915200000000 ] - [ -0.0003473500000000, -0.0004486600000000, -0.0000253800000000 ] - [ -0.0052223000000000, -0.0071490300000000, 0.0063029600000000 ] - [ -0.0000195800000000, -0.0003173500000000, -0.0003727700000000 ] - [ -0.0000935100000000, 0.0008803500000000, 0.0000354000000000 ] - [ 0.0013895300000000, 0.0074905600000000, -0.0027674500000000 ] - [ -0.0005182100000000, -0.0007620300000000, -0.0003078000000000 ] - [ -0.0080220200000000, -0.0066585600000000, 0.0075635300000000 ] - [ 0.0023474900000000, 0.0077788200000000, 0.0036256400000000 ] - [ 0.0000856000000000, 0.0007438400000000, -0.0003086700000000 ] - [ 0.0003008700000000, -0.0002203900000000, 0.0001182900000000 ] - [ -0.0055491300000000, -0.0071641300000000, -0.0063598900000000 ] - [ 0.2686436800000000, 0.0476251200000000, 0.0084067000000000 ] - [ -0.0260546000000000, 0.0450911100000000, 0.0052527900000000 ] - [ 0.0511326500000000, 0.0002637600000000, -0.0239163000000000 ] - [ 0.0542543700000000, -0.0015395300000000, 0.0081055400000000 ] - [ -0.0280714600000000, 0.0715293400000000, -0.0000622900000000 ] - [ 0.0527658200000000, -0.0002529400000000, 0.0061824300000000 ] - [ -0.0076415500000000, -0.0597275300000000, 0.0088939000000000 ] - [ -0.0258410800000000, -0.0451295300000000, 0.0060985900000000 ] - [ -0.0174966100000000, 0.0452240800000000, -0.0069133300000000 ] - [ -0.0170503300000000, 0.0433786600000000, -0.0186705300000000 ] - [ -0.0250893800000000, -0.0442923300000000, -0.0023640300000000 ] - [ -0.0248501600000000, -0.0441406900000000, -0.0116589000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0541664000000000, 0.0005220300000000, 0.0175554900000000 ] - [ -0.0523172800000000, -0.0009901300000000, -0.0161757800000000 ] - [ 0.0266311100000000, 0.0471704900000000, 0.0175554900000000 ] - [ 0.0270161100000000, 0.0448130300000000, -0.0161757800000000 ] - [ 0.0297775600000000, -0.0515762400000000, 0.0612869700000000 ] - [ 0.0271073700000000, -0.0469513400000000, -0.0440221300000000 ] - [ 0.0000223300000000, -0.0003954100000000, 0.0043270400000000 ] - [ -0.0011742000000000, -0.0000963100000000, -0.0047974900000000 ] - [ -0.0011514100000000, 0.0016318200000000, 0.0200713800000000 ] - [ 0.0004854600000000, 0.0010621300000000, -0.0065304900000000 ] - [ 0.0022828500000000, -0.0014794600000000, 0.0039406800000000 ] - [ 0.0004730800000000, -0.0008727200000000, -0.0045023000000000 ] - [ -0.0061071400000000, -0.0175698400000000, -0.0085580900000000 ] - [ 0.0035082300000000, 0.0122785900000000, -0.0082319300000000 ] - [ 0.0018460500000000, -0.0000630600000000, -0.0000237800000000 ] - [ -0.0019187700000000, -0.0031257000000000, 0.0006565100000000 ] - [ 0.0006012100000000, -0.0004634000000000, 0.0001130300000000 ] - [ -0.0030611300000000, 0.0019712200000000, 0.0003646400000000 ] - [ 0.0182695000000000, -0.0034959800000000, -0.0085580900000000 ] - [ -0.0123876900000000, 0.0031010700000000, -0.0082319300000000 ] - [ 0.0001398200000000, -0.0027167400000000, 0.0039406800000000 ] - [ 0.0005192500000000, -0.0008460600000000, -0.0045023000000000 ] - [ 0.0003312700000000, -0.0002170400000000, 0.0043270400000000 ] - [ 0.0006705100000000, 0.0009687400000000, -0.0047974900000000 ] - [ 0.0001007200000000, -0.0007523600000000, 0.0001130300000000 ] - [ -0.0001765600000000, 0.0036366300000000, 0.0003646400000000 ] - [ -0.0008684100000000, -0.0016302600000000, -0.0000237800000000 ] - [ 0.0036663200000000, 0.0000988500000000, 0.0006565100000000 ] - [ -0.0008374900000000, 0.0018130600000000, 0.0200713800000000 ] - [ -0.0011625600000000, 0.0001106400000000, -0.0065304900000000 ] - [ -0.0009928300000000, 0.0017196400000000, -0.0010787600000000 ] - [ 0.0007646200000000, -0.0013243700000000, -0.0016128000000000 ] - [ 0.0021110200000000, -0.0003525600000000, -0.0099385600000000 ] - [ -0.0017478900000000, 0.0004140600000000, 0.0108233600000000 ] - [ -0.0007501900000000, -0.0020044800000000, -0.0099385600000000 ] - [ 0.0005153600000000, 0.0017207500000000, 0.0108233600000000 ] - [ 0.0258869900000000, -0.0448375900000000, -0.0407924100000000 ] - [ 0.0366496700000000, -0.0634790900000000, 0.0483076800000000 ] - [ 0.0245863400000000, 0.0444654900000000, -0.0136926000000000 ] - [ 0.0258869500000000, 0.0431124600000000, 0.0117833300000000 ] - [ -0.0508014200000000, 0.0009403500000000, -0.0136926000000000 ] - [ -0.0502799600000000, -0.0008625200000000, 0.0117833300000000 ] - [ 0.0003714700000000, -0.0006434000000000, 0.0053105700000000 ] - [ 0.0001270200000000, -0.0002200100000000, -0.0027140300000000 ] - [ -0.0228833100000000, 0.0112443100000000, -0.0094135600000000 ] - [ 0.0211060200000000, -0.0116040400000000, -0.0090800300000000 ] - [ 0.0017038000000000, 0.0254396800000000, -0.0094135600000000 ] - [ -0.0005036200000000, -0.0240803700000000, -0.0090800300000000 ] - [ 0.0023974100000000, 0.0012694800000000, 0.0234538300000000 ] - [ -0.0003668500000000, 0.0001051400000000, -0.0045164000000000 ] - [ -0.0022981100000000, -0.0014414800000000, 0.0234538300000000 ] - [ 0.0000923700000000, 0.0003702700000000, -0.0045164000000000 ] - [ 0.0018699500000000, 0.0034556500000000, -0.0123856700000000 ] - [ -0.0001908000000000, -0.0003269100000000, 0.0110669100000000 ] - [ 0.0038767800000000, 0.0111159200000000, 0.0051808600000000 ] - [ -0.0038877400000000, -0.0111809100000000, -0.0060434500000000 ] - [ -0.0115650600000000, 0.0022005700000000, 0.0051808600000000 ] - [ 0.0116268200000000, -0.0022235700000000, -0.0060434500000000 ] - [ -0.0039276600000000, 0.0001084000000000, -0.0123856700000000 ] - [ 0.0003785100000000, 0.0000017800000000, 0.0110669100000000 ] - [ 0.0074505300000000, 0.0027564900000000, -0.0025385800000000 ] - [ -0.0012573800000000, -0.0007107900000000, 0.0035767800000000 ] - [ -0.0061124500000000, -0.0050741000000000, -0.0025385800000000 ] - [ 0.0012442500000000, 0.0007335200000000, 0.0035767800000000 ] - [ -0.0009860500000000, 0.0017078900000000, 0.0031104400000000 ] - [ 0.0031509000000000, -0.0054575200000000, -0.0028092000000000 ] - [ 0.0007265100000000, -0.0000274400000000, 0.0032447600000000 ] - [ -0.0083078700000000, -0.0042188800000000, -0.0016827600000000 ] - [ -0.0039022900000000, 0.0067589700000000, -0.0023458200000000 ] - [ 0.0004815800000000, -0.0008341200000000, 0.0036099200000000 ] - [ -0.0003394900000000, -0.0006429000000000, 0.0032447600000000 ] - [ 0.0078075900000000, 0.0050853800000000, -0.0016827600000000 ] - [ -0.0278181200000000, 0.0481823900000000, -0.3040255300000000 ] - [ -0.0241446400000000, 0.0418197400000000, 0.0541471300000000 ] - [ 0.0640343900000000, -0.0124196700000000, -0.0084548700000000 ] - [ 0.0413568400000000, 0.0114050100000000, -0.0022185300000000 ] - [ 0.0467390200000000, 0.0051020200000000, -0.0205434100000000 ] - [ 0.0500533900000000, -0.0000479600000000, 0.0297116600000000 ] - [ -0.0277879900000000, -0.0379261700000000, -0.0205434100000000 ] - [ -0.0249851600000000, -0.0433714900000000, 0.0297116600000000 ] - [ -0.0259609900000000, 0.0449657500000000, 0.1180418900000000 ] - [ -0.0375010800000000, 0.0649537800000000, 0.1125021100000000 ] - [ -0.0212614400000000, -0.0616652500000000, -0.0084548700000000 ] - [ -0.0305554400000000, -0.0301135700000000, -0.0022185300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0522117700000000, -0.0005061500000000, -0.0176343000000000 ] - [ -0.0540455600000000, 0.0009851300000000, 0.0161861200000000 ] - [ 0.0265442300000000, 0.0449636500000000, -0.0176343000000000 ] - [ 0.0261696300000000, 0.0472973900000000, 0.0161861200000000 ] - [ 0.0231574100000000, -0.0401098200000000, -0.0708694000000000 ] - [ 0.0260830100000000, -0.0451771100000000, 0.0440741100000000 ] - [ -0.0027258900000000, 0.0023545500000000, -0.0057284100000000 ] - [ -0.0015255100000000, 0.0020450400000000, 0.0034130000000000 ] - [ 0.0032080000000000, -0.0000531400000000, -0.0215007600000000 ] - [ 0.0025598500000000, 0.0003005100000000, 0.0051437200000000 ] - [ -0.0026428200000000, -0.0018500400000000, -0.0053299800000000 ] - [ -0.0008077700000000, -0.0024374600000000, 0.0031178300000000 ] - [ 0.0034127500000000, 0.0156418700000000, 0.0100048700000000 ] - [ -0.0062121900000000, -0.0142402500000000, 0.0095789700000000 ] - [ -0.0021852400000000, -0.0032488000000000, 0.0014116400000000 ] - [ 0.0015812100000000, -0.0001842600000000, 0.0007290300000000 ] - [ -0.0033070600000000, 0.0024229600000000, 0.0012725300000000 ] - [ 0.0003568400000000, -0.0000222800000000, 0.0010300400000000 ] - [ -0.0152526300000000, 0.0048654100000000, 0.0100048700000000 ] - [ 0.0154385100000000, -0.0017402100000000, 0.0095789700000000 ] - [ 0.0029235900000000, 0.0013637200000000, -0.0053299800000000 ] - [ 0.0025147900000000, -0.0005191800000000, 0.0031178300000000 ] - [ -0.0006761500000000, 0.0035379600000000, -0.0057284100000000 ] - [ -0.0010083000000000, 0.0023436500000000, 0.0034130000000000 ] - [ -0.0004448200000000, 0.0040754800000000, 0.0012725300000000 ] - [ -0.0001591300000000, -0.0003201700000000, 0.0010300400000000 ] - [ 0.0039061700000000, 0.0002680700000000, 0.0014116400000000 ] - [ -0.0006310400000000, -0.0014615000000000, 0.0007290300000000 ] - [ -0.0015579800000000, -0.0028047800000000, -0.0215007600000000 ] - [ -0.0015401700000000, -0.0020666400000000, 0.0051437200000000 ] - [ 0.0008964700000000, -0.0015527300000000, -0.0004355700000000 ] - [ -0.0008621200000000, 0.0014932400000000, 0.0000970900000000 ] - [ -0.0021157800000000, 0.0003551200000000, 0.0099497500000000 ] - [ 0.0017572200000000, -0.0004151300000000, -0.0107816900000000 ] - [ 0.0007503500000000, 0.0020098800000000, 0.0099497500000000 ] - [ -0.0005190900000000, -0.0017293600000000, -0.0107816900000000 ] - [ 0.0247219600000000, -0.0428196900000000, 0.0407530700000000 ] - [ 0.0146690500000000, -0.0254075500000000, -0.0401475400000000 ] - [ 0.0260214100000000, 0.0431797500000000, 0.0136870300000000 ] - [ 0.0247181100000000, 0.0445542200000000, -0.0117432000000000 ] - [ -0.0504054600000000, -0.0009453300000000, 0.0136870300000000 ] - [ -0.0509441400000000, 0.0008706000000000, -0.0117432000000000 ] - [ -0.0004872000000000, 0.0008438500000000, -0.0038016700000000 ] - [ -0.0002269000000000, 0.0003930000000000, 0.0042300200000000 ] - [ 0.0227722300000000, -0.0114105600000000, 0.0079754700000000 ] - [ -0.0212207500000000, 0.0114327700000000, 0.0075146600000000 ] - [ -0.0015042700000000, -0.0254266100000000, 0.0079754700000000 ] - [ 0.0007093000000000, 0.0240940900000000, 0.0075146600000000 ] - [ -0.0024083700000000, -0.0021830100000000, -0.0220857000000000 ] - [ 0.0005692600000000, -0.0000925800000000, 0.0060328800000000 ] - [ 0.0030947300000000, 0.0009942000000000, -0.0220857000000000 ] - [ -0.0002044600000000, -0.0005392800000000, 0.0060328800000000 ] - [ -0.0018699800000000, -0.0034159700000000, 0.0158517100000000 ] - [ 0.0001912500000000, 0.0003283700000000, -0.0076549500000000 ] - [ -0.0038833900000000, -0.0111502700000000, -0.0086153100000000 ] - [ 0.0038751900000000, 0.0111440700000000, 0.0026295100000000 ] - [ 0.0115981100000000, -0.0022120200000000, -0.0086153100000000 ] - [ -0.0115886400000000, 0.0022160200000000, 0.0026295100000000 ] - [ 0.0038933100000000, -0.0000885300000000, 0.0158517100000000 ] - [ -0.0003800000000000, -0.0000014500000000, -0.0076549500000000 ] - [ -0.0078406700000000, -0.0033496200000000, 0.0025445600000000 ] - [ 0.0009276400000000, 0.0001424000000000, -0.0035733100000000 ] - [ 0.0068211900000000, 0.0051154100000000, 0.0025445600000000 ] - [ -0.0005871400000000, -0.0007321600000000, -0.0035733100000000 ] - [ 0.0003778500000000, -0.0006544500000000, -0.0031146900000000 ] - [ -0.0037311000000000, 0.0064624600000000, 0.0028070500000000 ] - [ -0.0013377200000000, -0.0010288700000000, -0.0032504000000000 ] - [ 0.0076286200000000, 0.0031383800000000, 0.0016833200000000 ] - [ 0.0036031500000000, -0.0062408400000000, 0.0023495800000000 ] - [ -0.0008083600000000, 0.0014001200000000, -0.0036061000000000 ] - [ 0.0015598900000000, 0.0006440600000000, -0.0032504000000000 ] - [ -0.0065322200000000, -0.0050373900000000, 0.0016833200000000 ] - [ -0.0250759300000000, 0.0434327900000000, 0.3202749200000000 ] - [ -0.0281404400000000, 0.0487406700000000, -0.0396584400000000 ] - [ 0.0405110100000000, 0.0124396400000000, -0.0060165100000000 ] - [ 0.0631873000000000, -0.0113945600000000, -0.0123120300000000 ] - [ 0.0580232900000000, -0.0052302100000000, 0.0350667300000000 ] - [ 0.0545144200000000, 0.0000470200000000, -0.0152193800000000 ] - [ -0.0244821500000000, -0.0528647500000000, 0.0350667300000000 ] - [ -0.0272979300000000, -0.0471873700000000, -0.0152193800000000 ] - [ -0.0263035700000000, 0.0455591200000000, -0.1332592000000000 ] - [ -0.0148022900000000, 0.0256383200000000, -0.1264481400000000 ] - [ -0.0310285400000000, -0.0288637400000000, -0.0060165100000000 ] - [ -0.0217256700000000, -0.0604190900000000, -0.0123120300000000 ]