# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c99e48d6-1ed6-4934-9b07-a78fa38f2858/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 Sr2HoSbO6 / P2_1/c (14) / materials id 558039](https://mdr.nims.go.jp/datasets/b6002fd1-82be-4ce6-ae51-1fcc75e87612) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.786548770000000, 0.000000000000000, 0.001767070000000 ] # a - [ 0.000000000000000, 5.843795030000000, 0.000000000000000 ] # b - [ -5.756705240000000, 0.000000000000000, 8.206568570000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.258836830000000, 0.534306520000000, 0.250390770000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.741163170000000, 0.034306520000000, 0.249609230000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.741163170000000, 0.465693480000000, 0.749609230000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.258836830000000, 0.965693480000000, 0.750390770000000 ] mass: 87.620000 - symbol: Ho # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 - symbol: Ho # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 - symbol: Sb # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: O # 9 coordinates: [ 0.186035030000000, 0.979032250000000, 0.263129050000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.813964970000000, 0.020967750000000, 0.736870950000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.342776840000000, 0.774134700000000, 0.042193150000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.733098430000000, 0.797607810000000, 0.460110550000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.657223160000000, 0.274134700000000, 0.457806850000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.186035030000000, 0.520967750000000, 0.763129050000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.657223160000000, 0.225865300000000, 0.957806850000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.733098430000000, 0.702392190000000, 0.960110550000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.266901570000000, 0.297607810000000, 0.039889450000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.813964970000000, 0.479032250000000, 0.236870950000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.342776840000000, 0.725865300000000, 0.542193150000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.266901570000000, 0.202392190000000, 0.539889450000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.172777569544417, 0.000000000000000, 0.121199199332445 ] # a* - [ 0.000000000000000, 0.171121676045506, 0.000000000000000 ] # b* - [ -0.000037203132736, 0.000000000000000, 0.121827512193788 ] # c*unit_cell: lattice: - [ 5.786548770000000, 0.000000000000000, 0.001767070000000 ] # a - [ 0.000000000000000, 5.843795030000000, 0.000000000000000 ] # b - [ -5.756705240000000, 0.000000000000000, 8.206568570000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.258836830000000, 0.534306520000000, 0.250390770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.741163170000000, 0.034306520000000, 0.249609230000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.741163170000000, 0.465693480000000, 0.749609230000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.258836830000000, 0.965693480000000, 0.750390770000000 ] mass: 87.620000 reduced_to: 4 - symbol: Ho # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.186035030000000, 0.979032250000000, 0.263129050000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.813964970000000, 0.020967750000000, 0.736870950000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.342776840000000, 0.774134700000000, 0.042193150000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.733098430000000, 0.797607810000000, 0.460110550000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.657223160000000, 0.274134700000000, 0.457806850000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.186035030000000, 0.520967750000000, 0.763129050000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.657223160000000, 0.225865300000000, 0.957806850000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.733098430000000, 0.702392190000000, 0.960110550000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.266901570000000, 0.297607810000000, 0.039889450000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.813964970000000, 0.479032250000000, 0.236870950000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.342776840000000, 0.725865300000000, 0.542193150000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.266901570000000, 0.202392190000000, 0.539889450000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.573097539999999, 0.000000000000000, 0.003534140000000 ] # a - [ 0.000000000000000, 11.687590060000000, 0.000000000000000 ] # b - [ -5.756705240000000, 0.000000000000000, 8.206568570000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.129418415000000, 0.267153260000000, 0.250390770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.629418415000000, 0.267153260000000, 0.250390770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.129418415000000, 0.767153260000000, 0.250390770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.629418415000000, 0.767153260000000, 0.250390770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.370581585000000, 0.017153260000000, 0.249609230000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.870581585000000, 0.017153260000000, 0.249609230000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.370581585000000, 0.517153260000000, 0.249609230000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.870581585000000, 0.517153260000000, 0.249609230000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.370581585000000, 0.232846740000000, 0.749609230000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.870581585000000, 0.232846740000000, 0.749609230000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.370581585000000, 0.732846740000000, 0.749609230000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.870581585000000, 0.732846740000000, 0.749609230000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.129418415000000, 0.482846740000000, 0.750390770000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.629418415000000, 0.482846740000000, 0.750390770000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.129418415000000, 0.982846740000000, 0.750390770000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.629418415000000, 0.982846740000000, 0.750390770000000 ] mass: 87.620000 reduced_to: 13 - symbol: Ho # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 21 - symbol: Sb # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.093017515000000, 0.489516125000000, 0.263129050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.593017515000000, 0.489516125000000, 0.263129050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.093017515000000, 0.989516125000000, 0.263129050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.593017515000000, 0.989516125000000, 0.263129050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.406982485000000, 0.010483875000000, 0.736870950000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.906982485000000, 0.010483875000000, 0.736870950000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.406982485000000, 0.510483875000000, 0.736870950000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.906982485000000, 0.510483875000000, 0.736870950000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.171388420000000, 0.387067350000000, 0.042193150000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.671388420000000, 0.387067350000000, 0.042193150000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.171388420000000, 0.887067350000000, 0.042193150000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.671388420000000, 0.887067350000000, 0.042193150000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.366549215000000, 0.398803905000000, 0.460110550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.866549215000000, 0.398803905000000, 0.460110550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.366549215000000, 0.898803905000000, 0.460110550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.866549215000000, 0.898803905000000, 0.460110550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.328611580000000, 0.137067350000000, 0.457806850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.828611580000000, 0.137067350000000, 0.457806850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.328611580000000, 0.637067350000000, 0.457806850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.828611580000000, 0.637067350000000, 0.457806850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.093017515000000, 0.260483875000000, 0.763129050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.593017515000000, 0.260483875000000, 0.763129050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.093017515000000, 0.760483875000000, 0.763129050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.593017515000000, 0.760483875000000, 0.763129050000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.328611580000000, 0.112932650000000, 0.957806850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.828611580000000, 0.112932650000000, 0.957806850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.328611580000000, 0.612932650000000, 0.957806850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.828611580000000, 0.612932650000000, 0.957806850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.366549215000000, 0.351196095000000, 0.960110550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.866549215000000, 0.351196095000000, 0.960110550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.366549215000000, 0.851196095000000, 0.960110550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.866549215000000, 0.851196095000000, 0.960110550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.133450785000000, 0.148803905000000, 0.039889450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.633450785000000, 0.148803905000000, 0.039889450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.133450785000000, 0.648803905000000, 0.039889450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.633450785000000, 0.648803905000000, 0.039889450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.406982485000000, 0.239516125000000, 0.236870950000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.906982485000000, 0.239516125000000, 0.236870950000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.406982485000000, 0.739516125000000, 0.236870950000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.906982485000000, 0.739516125000000, 0.236870950000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.171388420000000, 0.362932650000000, 0.542193150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.671388420000000, 0.362932650000000, 0.542193150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.171388420000000, 0.862932650000000, 0.542193150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.671388420000000, 0.862932650000000, 0.542193150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.133450785000000, 0.101196095000000, 0.539889450000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.633450785000000, 0.101196095000000, 0.539889450000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.133450785000000, 0.601196095000000, 0.539889450000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.633450785000000, 0.601196095000000, 0.539889450000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sr) - [ 2.543191990000000, -0.104633950000000, -0.013978260000000 ] - [ -0.115761370000000, 2.483744170000000, 0.004068670000000 ] - [ 0.003759880000000, 0.006454080000000, 2.441419230000000 ]- # 2 (Sr) - [ 2.543191990000000, 0.104633950000000, -0.013978260000000 ] - [ 0.115761370000000, 2.483744170000000, -0.004068670000000 ] - [ 0.003759880000000, -0.006454080000000, 2.441419230000000 ]- # 3 (Sr) - [ 2.543191990000000, -0.104633950000000, -0.013978260000000 ] - [ -0.115761370000000, 2.483744170000000, 0.004068670000000 ] - [ 0.003759880000000, 0.006454080000000, 2.441419230000000 ]- # 4 (Sr) - [ 2.543191990000000, 0.104633950000000, -0.013978260000000 ] - [ 0.115761370000000, 2.483744170000000, -0.004068670000000 ] - [ 0.003759880000000, -0.006454080000000, 2.441419230000000 ]- # 5 (Ho) - [ 4.139684940000000, -0.223709530000000, 0.368933540000000 ] - [ 0.133003910000000, 4.123229390000000, 0.073048000000000 ] - [ -0.234689270000000, 0.124164590000000, 4.124892620000000 ]- # 6 (Ho) - [ 4.139684940000000, 0.223709530000000, 0.368933540000000 ] - [ -0.133003910000000, 4.123229390000000, -0.073048000000000 ] - [ -0.234689270000000, -0.124164590000000, 4.124892620000000 ]- # 7 (Sb) - [ 4.832648640000000, 0.168919760000000, -0.284538970000000 ] - [ -0.093924780000000, 4.888387510000000, 0.058065410000000 ] - [ 0.178772160000000, 0.097070080000000, 4.873788800000000 ]- # 8 (Sb) - [ 4.832648640000000, -0.168919760000000, -0.284538970000000 ] - [ 0.093924780000000, 4.888387510000000, -0.058065410000000 ] - [ 0.178772160000000, -0.097070080000000, 4.873788800000000 ]- # 9 (O) - [ -1.951991140000000, 0.050092490000000, -0.049379260000000 ] - [ 0.096791210000000, -1.789574100000000, -0.014031010000000 ] - [ -0.004381670000000, 0.010860770000000, -3.247613780000000 ]- # 10 (O) - [ -1.951991140000000, 0.050092490000000, -0.049379260000000 ] - [ 0.096791210000000, -1.789574100000000, -0.014031010000000 ] - [ -0.004381670000000, 0.010860770000000, -3.247613780000001 ]- # 11 (O) - [ -2.519926940000000, 0.664226250000000, 0.034560240000000 ] - [ 0.720787660000000, -2.605615770000000, -0.040326630000000 ] - [ 0.031294180000000, -0.090805100000000, -1.844936810000000 ]- # 12 (O) - [ -2.557440700000000, 0.704404820000000, -0.013400000000000 ] - [ 0.687973620000000, -2.594362750000000, 0.070051000000000 ] - [ -0.002713840000000, 0.021328790000000, -1.848209360000000 ]- # 13 (O) - [ -2.519926940000000, -0.664226250000000, 0.034560240000000 ] - [ -0.720787660000000, -2.605615770000000, 0.040326630000000 ] - [ 0.031294180000000, 0.090805100000000, -1.844936810000001 ]- # 14 (O) - [ -1.951991140000000, -0.050092490000000, -0.049379260000000 ] - [ -0.096791210000000, -1.789574100000000, 0.014031010000000 ] - [ -0.004381670000000, -0.010860770000000, -3.247613780000001 ]- # 15 (O) - [ -2.519926940000000, 0.664226250000000, 0.034560240000000 ] - [ 0.720787660000000, -2.605615770000000, -0.040326630000000 ] - [ 0.031294180000000, -0.090805100000000, -1.844936810000001 ]- # 16 (O) - [ -2.557440700000000, -0.704404820000000, -0.013400000000000 ] - [ -0.687973620000000, -2.594362750000000, -0.070051000000000 ] - [ -0.002713840000000, -0.021328790000000, -1.848209360000000 ]- # 17 (O) - [ -2.557440700000000, -0.704404820000000, -0.013400000000000 ] - [ -0.687973620000000, -2.594362750000000, -0.070051000000000 ] - [ -0.002713840000000, -0.021328790000000, -1.848209360000000 ]- # 18 (O) - [ -1.951991140000000, -0.050092490000000, -0.049379260000000 ] - [ -0.096791210000000, -1.789574100000000, 0.014031010000000 ] - [ -0.004381670000000, -0.010860770000000, -3.247613780000001 ]- # 19 (O) - [ -2.519926940000000, -0.664226250000000, 0.034560240000000 ] - [ -0.720787660000000, -2.605615770000000, 0.040326630000000 ] - [ 0.031294180000000, 0.090805100000000, -1.844936810000001 ]- # 20 (O) - [ -2.557440700000000, 0.704404820000000, -0.013400000000000 ] - [ 0.687973620000000, -2.594362750000000, 0.070051000000000 ] - [ -0.002713840000000, 0.021328790000000, -1.848209360000000 ]dielectric_constant: - [ 4.062088100000000, 0.000000000000000, 0.002223420000000 ] - [ 0.000000000000000, 4.062027010000000, 0.000000000000000 ] - [ 0.002224370000000, 0.000000000000000, 4.019503080000000 ]displacements:- atom: 1 displacement: [ 0.0099999995337292, 0.0000000000000000, 0.0000030537544707 ] forces: - [ -0.0690689400000000, 0.0100356200000000, -0.0000976100000000 ] - [ 0.0052616800000000, -0.0000113700000000, 0.0000466800000000 ] - [ -0.0011167000000000, -0.0003643500000000, 0.0000693500000000 ] - [ 0.0005230900000000, -0.0000358200000000, 0.0000864000000000 ] - [ 0.0033281300000000, -0.0058078200000000, 0.0001671600000000 ] - [ 0.0031280300000000, 0.0056912800000000, -0.0004224600000000 ] - [ 0.0033301800000000, 0.0058623000000000, 0.0001271400000000 ] - [ 0.0031356100000000, -0.0050968300000000, -0.0002889600000000 ] - [ -0.0011071800000000, 0.0005939800000000, -0.0001015900000000 ] - [ -0.0023440500000000, 0.0006557800000000, 0.0000221100000000 ] - [ 0.0000322800000000, -0.0001481000000000, -0.0001316900000000 ] - [ 0.0001792800000000, -0.0001185100000000, -0.0000898700000000 ] - [ 0.0010033800000000, 0.0003763100000000, -0.0025462800000000 ] - [ 0.0009007500000000, -0.0003605600000000, 0.0026967700000000 ] - [ 0.0003589700000000, -0.0003898900000000, -0.0017006300000000 ] - [ 0.0004877000000000, 0.0003307200000000, 0.0019415000000000 ] - [ 0.0140637300000000, 0.0009042300000000, -0.0173663200000000 ] - [ 0.0137514200000000, -0.0011463900000000, 0.0167355300000000 ] - [ 0.0003218700000000, -0.0003168100000000, -0.0005405600000000 ] - [ 0.0003626500000000, -0.0001434000000000, 0.0007674700000000 ] - [ -0.0076627300000000, -0.0017150400000000, -0.0005840400000000 ] - [ 0.0028008300000000, 0.0003423300000000, 0.0005103900000000 ] - [ -0.0102551500000000, -0.0009900600000000, 0.0007784400000000 ] - [ 0.0029712600000000, -0.0000123200000000, 0.0002649700000000 ] - [ -0.0092368900000000, -0.0026011500000000, 0.0002876000000000 ] - [ 0.0028610500000000, 0.0003613700000000, -0.0002832800000000 ] - [ -0.0127047800000000, -0.0006248300000000, -0.0011831300000000 ] - [ 0.0029374500000000, -0.0001636300000000, -0.0000418700000000 ] - [ 0.0158354300000000, -0.0014363800000000, -0.0190242400000000 ] - [ 0.0155660500000000, 0.0009309600000000, 0.0199033400000000 ] - [ 0.0002683400000000, -0.0001550800000000, -0.0009785700000000 ] - [ -0.0000151300000000, -0.0001880600000000, 0.0008457300000000 ] - [ 0.0065631000000000, 0.0012635200000000, 0.0003184000000000 ] - [ -0.0016414000000000, -0.0001438000000000, -0.0005113400000000 ] - [ 0.0040189200000000, -0.0012098000000000, 0.0002364300000000 ] - [ -0.0016565500000000, 0.0002511900000000, -0.0006015600000000 ] - [ 0.0007619900000000, 0.0005442800000000, -0.0011658200000000 ] - [ 0.0003482300000000, 0.0000532500000000, 0.0012113100000000 ] - [ 0.0012268200000000, -0.0000945700000000, -0.0004733200000000 ] - [ 0.0004239800000000, 0.0001017300000000, 0.0005848500000000 ] - [ 0.0018575900000000, -0.0032268100000000, 0.0047759900000000 ] - [ -0.0046565100000000, 0.0029152600000000, -0.0019825400000000 ] - [ -0.0003229300000000, 0.0013946800000000, 0.0005334500000000 ] - [ -0.0014022300000000, 0.0000225400000000, -0.0005556800000000 ] - [ 0.0048775200000000, -0.0052447600000000, -0.0039984100000000 ] - [ -0.0031778200000000, 0.0013165000000000, 0.0009376600000000 ] - [ 0.0000536000000000, 0.0013177100000000, -0.0003729600000000 ] - [ -0.0011378200000000, -0.0007270100000000, 0.0003995000000000 ] - [ 0.0092553500000000, 0.0001618200000000, 0.0018471900000000 ] - [ -0.0022374000000000, -0.0011732000000000, 0.0008095100000000 ] - [ 0.0020498800000000, -0.0005098700000000, 0.0002883900000000 ] - [ 0.0001156800000000, 0.0007144400000000, 0.0001170000000000 ] - [ -0.0012937100000000, 0.0000473300000000, 0.0060034900000000 ] - [ -0.0011969700000000, -0.0001691700000000, -0.0055392700000000 ] - [ -0.0001706100000000, 0.0000848400000000, 0.0002594000000000 ] - [ -0.0000371400000000, -0.0000290800000000, -0.0008891100000000 ] - [ -0.0017456600000000, 0.0011286300000000, 0.0020000200000000 ] - [ 0.0018015600000000, -0.0047858400000000, -0.0049113500000000 ] - [ 0.0001454500000000, -0.0006309300000000, 0.0003798800000000 ] - [ 0.0011436400000000, 0.0000152600000000, -0.0004985800000000 ] - [ -0.0030986800000000, -0.0009283300000000, 0.0017644000000000 ] - [ 0.0017831000000000, 0.0037734400000000, -0.0066203900000000 ] - [ -0.0007581200000000, 0.0003748100000000, 0.0001014400000000 ] - [ 0.0005505900000000, 0.0007666700000000, -0.0002013100000000 ] - [ 0.0073424400000000, -0.0013620000000000, -0.0012844800000000 ] - [ -0.0038350100000000, -0.0022594100000000, -0.0017362000000000 ] - [ 0.0014147000000000, -0.0004991200000000, 0.0001835300000000 ] - [ -0.0002469600000000, -0.0002606500000000, -0.0001413700000000 ] - [ -0.0103760000000000, 0.0011630600000000, 0.0012008400000000 ] - [ 0.0140674300000000, 0.0006187700000000, -0.0008716700000000 ] - [ -0.0001432700000000, -0.0002465300000000, 0.0004768800000000 ] - [ 0.0001473500000000, 0.0003617100000000, 0.0001664600000000 ] - [ 0.0032407800000000, 0.0035082400000000, 0.0055512500000000 ] - [ -0.0030909200000000, -0.0017393700000000, -0.0011101000000000 ] - [ -0.0002456300000000, -0.0009284100000000, 0.0002419200000000 ] - [ -0.0010617200000000, -0.0001684200000000, -0.0001337800000000 ] - [ 0.0024469100000000, -0.0037791700000000, 0.0040761200000000 ] - [ -0.0018768000000000, 0.0019481300000000, -0.0012366300000000 ] - [ 0.0000711000000000, 0.0017565200000000, 0.0008580100000000 ] - [ -0.0001954500000000, 0.0002534700000000, -0.0003569400000000 ]- atom: 1 displacement: [ -0.0099999995337292, 0.0000000000000000, -0.0000030537544707 ] forces: - [ 0.0697846000000000, -0.0096118500000000, 0.0003599200000000 ] - [ -0.0056302800000000, 0.0000713800000000, 0.0001439000000000 ] - [ 0.0007377000000000, 0.0004220000000000, 0.0001213800000000 ] - [ -0.0008982700000000, 0.0000898000000000, 0.0001066500000000 ] - [ -0.0029544200000000, 0.0058224400000000, -0.0003538800000000 ] - [ -0.0027728900000000, -0.0056823100000000, 0.0002334200000000 ] - [ -0.0029513200000000, -0.0057567000000000, -0.0003156200000000 ] - [ -0.0027657700000000, 0.0052203700000000, 0.0001009700000000 ] - [ 0.0014817000000000, -0.0006586500000000, -0.0001244400000000 ] - [ 0.0027215900000000, -0.0007206900000000, -0.0001883700000000 ] - [ 0.0003401200000000, 0.0000934800000000, -0.0000610400000000 ] - [ 0.0001943700000000, 0.0000586100000000, -0.0000959100000000 ] - [ -0.0013686300000000, -0.0004277600000000, 0.0027423100000000 ] - [ -0.0012755900000000, 0.0003044600000000, -0.0025199900000000 ] - [ -0.0007248400000000, 0.0003264600000000, 0.0018985100000000 ] - [ -0.0008761200000000, -0.0003964900000000, -0.0017619200000000 ] - [ -0.0141867800000000, -0.0009172800000000, 0.0175721600000000 ] - [ -0.0136899900000000, 0.0011392500000000, -0.0165761200000000 ] - [ -0.0003101700000000, 0.0003090900000000, 0.0005403100000000 ] - [ -0.0003780600000000, 0.0001429900000000, -0.0007713400000000 ] - [ 0.0076832400000000, 0.0017607900000000, 0.0006396300000000 ] - [ -0.0028018400000000, -0.0003548800000000, -0.0005261700000000 ] - [ 0.0102713800000000, 0.0009270900000000, -0.0006932800000000 ] - [ -0.0029828500000000, 0.0000266700000000, -0.0002729900000000 ] - [ 0.0092757100000000, 0.0026558700000000, -0.0003361600000000 ] - [ -0.0028655000000000, -0.0003745400000000, 0.0002902700000000 ] - [ 0.0127255900000000, 0.0005384000000000, 0.0010833900000000 ] - [ -0.0029464900000000, 0.0001836300000000, 0.0000475300000000 ] - [ -0.0157668900000000, 0.0014268300000000, 0.0188292600000000 ] - [ -0.0157125800000000, -0.0009397300000000, -0.0201245300000000 ] - [ -0.0002746900000000, 0.0001510100000000, 0.0009836800000000 ] - [ 0.0000240300000000, 0.0001852800000000, -0.0008471600000000 ] - [ -0.0067422000000000, -0.0012006200000000, -0.0009794600000000 ] - [ 0.0015025700000000, 0.0001730600000000, -0.0001446300000000 ] - [ -0.0041848600000000, 0.0012061700000000, -0.0009001700000000 ] - [ 0.0015144700000000, -0.0002126800000000, -0.0000468200000000 ] - [ -0.0006272400000000, -0.0005864300000000, 0.0018423200000000 ] - [ -0.0002080700000000, -0.0000862900000000, -0.0005659200000000 ] - [ -0.0010870400000000, 0.0000636500000000, 0.0011454100000000 ] - [ -0.0002819800000000, -0.0001360600000000, 0.0000591400000000 ] - [ -0.0032003600000000, 0.0041950700000000, -0.0048420800000000 ] - [ 0.0031676600000000, -0.0020472600000000, 0.0020481900000000 ] - [ -0.0011844600000000, -0.0005104400000000, -0.0004866900000000 ] - [ -0.0001045300000000, 0.0008672700000000, 0.0006061100000000 ] - [ -0.0053152400000000, 0.0044895100000000, 0.0039566200000000 ] - [ 0.0025931900000000, -0.0021809200000000, -0.0011146700000000 ] - [ -0.0006412400000000, -0.0021831000000000, 0.0002096000000000 ] - [ 0.0005420500000000, -0.0001167100000000, -0.0005702300000000 ] - [ -0.0076624300000000, 0.0005626300000000, -0.0017238800000000 ] - [ 0.0037587300000000, 0.0020708900000000, -0.0008640600000000 ] - [ -0.0005324700000000, 0.0014107600000000, -0.0003311800000000 ] - [ 0.0013899300000000, 0.0001673600000000, -0.0001691300000000 ] - [ 0.0011544900000000, -0.0000823100000000, -0.0066878900000000 ] - [ 0.0010594000000000, 0.0001322800000000, 0.0048850500000000 ] - [ 0.0000293800000000, -0.0001173300000000, -0.0009198200000000 ] - [ -0.0001055000000000, -0.0000024100000000, 0.0002359700000000 ] - [ 0.0032591400000000, -0.0020062000000000, -0.0020333800000000 ] - [ -0.0003218700000000, 0.0039225800000000, 0.0048977900000000 ] - [ 0.0013702500000000, -0.0002575300000000, -0.0004252900000000 ] - [ 0.0003616300000000, -0.0008985500000000, 0.0004508700000000 ] - [ 0.0025083800000000, 0.0017705800000000, -0.0019130100000000 ] - [ -0.0024557500000000, -0.0029281100000000, 0.0064623500000000 ] - [ 0.0001652100000000, 0.0004761400000000, -0.0002624500000000 ] - [ -0.0011494900000000, 0.0000844100000000, 0.0000355500000000 ] - [ -0.0066156300000000, 0.0003470700000000, 0.0012431100000000 ] - [ 0.0044469500000000, 0.0014164000000000, 0.0019069000000000 ] - [ -0.0008159700000000, -0.0003492900000000, -0.0000230500000000 ] - [ 0.0008397200000000, -0.0005924900000000, 0.0003084000000000 ] - [ 0.0104534500000000, -0.0011201000000000, -0.0005180500000000 ] - [ -0.0152025400000000, -0.0007470900000000, 0.0014851600000000 ] - [ 0.0002892600000000, 0.0002797800000000, 0.0001778000000000 ] - [ -0.0000118100000000, -0.0003272000000000, 0.0004898400000000 ] - [ -0.0048390000000000, -0.0043924400000000, -0.0054881700000000 ] - [ 0.0015844700000000, 0.0008456600000000, 0.0011491800000000 ] - [ -0.0012646800000000, 0.0000418500000000, -0.0001873900000000 ] - [ -0.0004424500000000, -0.0007147900000000, 0.0001801200000000 ] - [ -0.0018888400000000, 0.0046528000000000, -0.0039286000000000 ] - [ 0.0024734400000000, -0.0010897600000000, 0.0013932800000000 ] - [ 0.0005150100000000, -0.0008969100000000, -0.0006871400000000 ] - [ 0.0008008700000000, 0.0005920700000000, 0.0005200000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0094243700000000, -0.0620870700000000, 0.0007036300000000 ] - [ -0.0002210500000000, -0.0014022100000000, 0.0000939800000000 ] - [ -0.0005806800000000, 0.0058468200000000, 0.0001252900000000 ] - [ -0.0002486400000000, 0.0012954700000000, 0.0000905000000000 ] - [ -0.0055975000000000, 0.0038209400000000, 0.0001151800000000 ] - [ 0.0053215000000000, 0.0021928100000000, 0.0001825800000000 ] - [ 0.0060292600000000, 0.0038399300000000, -0.0004730300000000 ] - [ -0.0055239400000000, 0.0021901600000000, -0.0004012300000000 ] - [ 0.0008085800000000, -0.0043526800000000, -0.0010592700000000 ] - [ 0.0008699900000000, -0.0034862300000000, 0.0008781900000000 ] - [ 0.0000642000000000, 0.0022778400000000, 0.0001144800000000 ] - [ 0.0000958300000000, 0.0017683000000000, -0.0002092300000000 ] - [ -0.0005823700000000, 0.0002607900000000, 0.0002236300000000 ] - [ 0.0001507800000000, 0.0003663600000000, 0.0005789000000000 ] - [ 0.0001784400000000, 0.0012163800000000, -0.0000370700000000 ] - [ -0.0005533400000000, 0.0010476900000000, -0.0002095200000000 ] - [ 0.0000401200000000, -0.0086339100000000, -0.0012329200000000 ] - [ -0.0026453300000000, -0.0113071000000000, -0.0016653900000000 ] - [ -0.0000237900000000, 0.0041507900000000, 0.0000616700000000 ] - [ 0.0004231500000000, 0.0042441500000000, 0.0001285600000000 ] - [ 0.0002704300000000, 0.0115687000000000, 0.0113185200000000 ] - [ -0.0002005800000000, 0.0007830200000000, -0.0009763800000000 ] - [ 0.0004149400000000, 0.0149325700000000, -0.0185254600000000 ] - [ -0.0000866900000000, -0.0000032900000000, 0.0009631300000000 ] - [ 0.0002266300000000, 0.0135820800000000, -0.0131663600000000 ] - [ 0.0000208700000000, 0.0006471900000000, 0.0007436400000000 ] - [ 0.0005515400000000, 0.0169030400000000, 0.0216581600000000 ] - [ -0.0002674100000000, -0.0003053600000000, -0.0008740900000000 ] - [ -0.0032728800000000, -0.0144282600000000, 0.0016914700000000 ] - [ -0.0003062900000000, -0.0096145500000000, 0.0016416400000000 ] - [ 0.0003233200000000, 0.0046375500000000, -0.0000848400000000 ] - [ -0.0000493100000000, 0.0043889100000000, -0.0001237000000000 ] - [ -0.0003957800000000, 0.0035398400000000, -0.0022136200000000 ] - [ -0.0005547700000000, 0.0003062300000000, -0.0007422200000000 ] - [ -0.0014895600000000, -0.0105737800000000, 0.0008678300000000 ] - [ 0.0005794000000000, -0.0003272400000000, 0.0001721700000000 ] - [ 0.0000773400000000, -0.0010354700000000, 0.0027894300000000 ] - [ -0.0000433500000000, -0.0003516400000000, -0.0021481900000000 ] - [ 0.0000885700000000, -0.0009941000000000, -0.0019390600000000 ] - [ 0.0000652200000000, -0.0003763300000000, 0.0033107900000000 ] - [ -0.0055854300000000, 0.0073769700000000, 0.0030776300000000 ] - [ -0.0002426000000000, 0.0020131700000000, -0.0002486800000000 ] - [ 0.0008189700000000, -0.0029008300000000, -0.0005223900000000 ] - [ -0.0006688300000000, -0.0010251800000000, -0.0000089800000000 ] - [ -0.0044651300000000, 0.0042070200000000, -0.0040096300000000 ] - [ -0.0001286300000000, 0.0010990300000000, -0.0001314600000000 ] - [ 0.0017889800000000, -0.0043840400000000, 0.0009832900000000 ] - [ -0.0001858200000000, -0.0018099200000000, -0.0000072300000000 ] - [ -0.0003700400000000, 0.0094333500000000, -0.0022463000000000 ] - [ 0.0009591000000000, 0.0017039600000000, -0.0000563300000000 ] - [ -0.0015594000000000, -0.0042553100000000, -0.0014397200000000 ] - [ 0.0006671100000000, -0.0007274900000000, 0.0000163100000000 ] - [ 0.0005619200000000, 0.0033594700000000, -0.0008985200000000 ] - [ 0.0005081200000000, 0.0026183100000000, 0.0002749400000000 ] - [ -0.0001782500000000, -0.0016036100000000, -0.0003906900000000 ] - [ -0.0001616300000000, -0.0014901400000000, -0.0003050900000000 ] - [ 0.0025327700000000, 0.0000605800000000, -0.0003527200000000 ] - [ -0.0032830300000000, 0.0009957700000000, -0.0036606400000000 ] - [ 0.0005334900000000, -0.0015603900000000, -0.0000478200000000 ] - [ 0.0025698100000000, -0.0033740700000000, 0.0009499600000000 ] - [ -0.0014144900000000, 0.0020870100000000, -0.0001769000000000 ] - [ 0.0039164600000000, 0.0056641100000000, 0.0042268400000000 ] - [ -0.0002927800000000, -0.0009386300000000, -0.0000275300000000 ] - [ -0.0016313400000000, -0.0025321300000000, -0.0008040300000000 ] - [ 0.0002913100000000, 0.0095924400000000, 0.0021675300000000 ] - [ -0.0001846300000000, 0.0006443300000000, 0.0001258100000000 ] - [ -0.0014746000000000, -0.0040849000000000, 0.0006182100000000 ] - [ 0.0004765000000000, -0.0016007300000000, 0.0001186700000000 ] - [ 0.0017483600000000, 0.0042180000000000, 0.0003889000000000 ] - [ 0.0022862800000000, 0.0067324600000000, 0.0002284100000000 ] - [ -0.0001195900000000, -0.0016986800000000, 0.0003805700000000 ] - [ 0.0000758500000000, -0.0021350400000000, 0.0004102800000000 ] - [ 0.0029589600000000, 0.0036901700000000, -0.0052355600000000 ] - [ -0.0004830200000000, 0.0014711900000000, 0.0002522900000000 ] - [ -0.0021074200000000, -0.0037988900000000, 0.0014316900000000 ] - [ -0.0011548200000000, -0.0018731800000000, -0.0000754900000000 ] - [ -0.0038557200000000, 0.0006738200000000, 0.0043803300000000 ] - [ 0.0007329200000000, 0.0013158000000000, 0.0000432300000000 ] - [ 0.0024269200000000, -0.0030580800000000, -0.0019937600000000 ] - [ 0.0003121600000000, -0.0006340300000000, 0.0001927600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0102341600000000, 0.0612777800000000, -0.0005893900000000 ] - [ -0.0001408900000000, 0.0014572000000000, 0.0000914000000000 ] - [ 0.0002021700000000, -0.0057961800000000, 0.0000609200000000 ] - [ -0.0001233000000000, -0.0012377200000000, 0.0001047500000000 ] - [ 0.0060244300000000, -0.0037762700000000, -0.0003091200000000 ] - [ -0.0049955400000000, -0.0021215000000000, -0.0003776000000000 ] - [ -0.0055976400000000, -0.0037585100000000, 0.0002765500000000 ] - [ 0.0058546600000000, -0.0021255200000000, 0.0002051000000000 ] - [ -0.0004403100000000, 0.0042936600000000, 0.0008568700000000 ] - [ -0.0005025500000000, 0.0034296000000000, -0.0010430100000000 ] - [ 0.0003087600000000, -0.0023326700000000, -0.0002969800000000 ] - [ 0.0002763200000000, -0.0018260700000000, 0.0000167100000000 ] - [ 0.0002194400000000, -0.0003233600000000, -0.0000277700000000 ] - [ -0.0005170100000000, -0.0004366200000000, -0.0003822200000000 ] - [ -0.0005424800000000, -0.0012672200000000, 0.0002348100000000 ] - [ 0.0001724700000000, -0.0010997900000000, 0.0004003900000000 ] - [ 0.0000241100000000, 0.0086417700000000, 0.0011415200000000 ] - [ 0.0026050700000000, 0.0113123800000000, 0.0016229700000000 ] - [ 0.0000109200000000, -0.0041545100000000, -0.0000672100000000 ] - [ -0.0004138400000000, -0.0042434400000000, -0.0001250700000000 ] - [ -0.0002685500000000, -0.0116277500000000, -0.0114420100000000 ] - [ 0.0002046800000000, -0.0007612600000000, 0.0009671400000000 ] - [ -0.0004175100000000, -0.0148278600000000, 0.0183013200000000 ] - [ 0.0000861500000000, -0.0000172500000000, -0.0009502500000000 ] - [ -0.0002100100000000, -0.0136504900000000, 0.0133283800000000 ] - [ -0.0000194000000000, -0.0006275200000000, -0.0007491700000000 ] - [ -0.0005529500000000, -0.0167716700000000, -0.0213837400000000 ] - [ 0.0002682500000000, 0.0002924000000000, 0.0008659500000000 ] - [ 0.0032187600000000, 0.0144277500000000, -0.0016430500000000 ] - [ 0.0003747400000000, 0.0096330900000000, -0.0015409600000000 ] - [ -0.0003066500000000, -0.0046402200000000, 0.0000833200000000 ] - [ 0.0000389900000000, -0.0043846900000000, 0.0001224200000000 ] - [ 0.0001158300000000, -0.0027609700000000, 0.0015437500000000 ] - [ 0.0004038400000000, -0.0002638100000000, 0.0000711900000000 ] - [ 0.0013684700000000, 0.0106574800000000, -0.0015684600000000 ] - [ -0.0007310600000000, 0.0003524300000000, -0.0008365200000000 ] - [ 0.0000657700000000, 0.0009910700000000, -0.0021194800000000 ] - [ 0.0001895000000000, 0.0003082900000000, 0.0028319900000000 ] - [ 0.0000579800000000, 0.0009738100000000, 0.0026079700000000 ] - [ 0.0000797500000000, 0.0003544000000000, -0.0026191300000000 ] - [ 0.0041249100000000, -0.0063488700000000, -0.0030988000000000 ] - [ -0.0012930700000000, -0.0010899400000000, 0.0002937600000000 ] - [ -0.0023502300000000, 0.0038012800000000, 0.0005769900000000 ] - [ -0.0008428400000000, 0.0019176100000000, 0.0000580700000000 ] - [ 0.0039402600000000, -0.0049443700000000, 0.0039038400000000 ] - [ -0.0004612200000000, -0.0019438400000000, -0.0000355200000000 ] - [ -0.0023840100000000, 0.0035218600000000, -0.0011620500000000 ] - [ -0.0003927600000000, 0.0009424800000000, -0.0001614200000000 ] - [ 0.0020891600000000, -0.0087756500000000, 0.0024953200000000 ] - [ 0.0005515600000000, -0.0008185500000000, 0.0000108600000000 ] - [ 0.0030679900000000, 0.0051463700000000, 0.0013756100000000 ] - [ 0.0008531900000000, 0.0016315700000000, -0.0000689600000000 ] - [ -0.0007066700000000, -0.0033900000000000, 0.0002324200000000 ] - [ -0.0006592100000000, -0.0026525700000000, -0.0009535800000000 ] - [ 0.0000328400000000, 0.0015701800000000, -0.0002838500000000 ] - [ 0.0000150900000000, 0.0014574800000000, -0.0003701100000000 ] - [ -0.0010069500000000, -0.0009699800000000, 0.0003016800000000 ] - [ 0.0048281300000000, -0.0019391700000000, 0.0036198800000000 ] - [ 0.0009807400000000, 0.0006684200000000, -0.0000008300000000 ] - [ -0.0010366100000000, 0.0024720500000000, -0.0009916600000000 ] - [ 0.0008366100000000, -0.0012199700000000, 0.0000104500000000 ] - [ -0.0045123900000000, -0.0047169400000000, -0.0044287200000000 ] - [ -0.0002960300000000, 0.0017909200000000, -0.0001383200000000 ] - [ 0.0010553100000000, 0.0033951800000000, 0.0006456500000000 ] - [ 0.0004660700000000, -0.0106336500000000, -0.0022452800000000 ] - [ 0.0007525800000000, -0.0015230200000000, 0.0000293400000000 ] - [ 0.0020444700000000, 0.0032168300000000, -0.0004456500000000 ] - [ 0.0001106100000000, 0.0007438400000000, 0.0000494200000000 ] - [ -0.0015807700000000, -0.0041955700000000, 0.0002814900000000 ] - [ -0.0021720200000000, -0.0066941700000000, 0.0004352600000000 ] - [ 0.0002621000000000, 0.0017302900000000, 0.0002926300000000 ] - [ 0.0000755800000000, 0.0021707800000000, 0.0002664700000000 ] - [ -0.0044839300000000, -0.0045072800000000, 0.0053056000000000 ] - [ -0.0010371200000000, -0.0023660200000000, -0.0002055200000000 ] - [ 0.0005977200000000, 0.0029018500000000, -0.0013922900000000 ] - [ -0.0003679400000000, 0.0009650600000000, 0.0001252200000000 ] - [ 0.0044570400000000, 0.0001569800000000, -0.0042303100000000 ] - [ -0.0001514000000000, -0.0004610200000000, 0.0001208600000000 ] - [ -0.0018350300000000, 0.0039184300000000, 0.0021448300000000 ] - [ 0.0002710900000000, 0.0015008800000000, -0.0000270500000000 ]- atom: 1 displacement: [ -0.0057427265704966, 0.0000000000000000, 0.0081866410411421 ] forces: - [ 0.0393879500000000, -0.0049492300000000, -0.0484890700000000 ] - [ -0.0033463600000000, 0.0000549300000000, -0.0002402700000000 ] - [ 0.0003230600000000, 0.0002794200000000, -0.0009132700000000 ] - [ -0.0006030800000000, 0.0000578800000000, 0.0000551900000000 ] - [ -0.0014380300000000, 0.0036696300000000, -0.0031196600000000 ] - [ -0.0016656200000000, -0.0029845700000000, -0.0016397000000000 ] - [ -0.0014081300000000, -0.0034713600000000, -0.0030980400000000 ] - [ -0.0017676100000000, 0.0027683500000000, -0.0017150000000000 ] - [ 0.0009510500000000, -0.0011831400000000, 0.0071877800000000 ] - [ 0.0017062500000000, 0.0003548800000000, 0.0068005500000000 ] - [ 0.0002470300000000, 0.0002086400000000, 0.0005325000000000 ] - [ 0.0001908400000000, -0.0000720300000000, 0.0003620800000000 ] - [ -0.0030270500000000, -0.0003534900000000, 0.0039835400000000 ] - [ 0.0013245800000000, -0.0002355000000000, 0.0009622600000000 ] - [ -0.0019677600000000, 0.0002792100000000, 0.0027881100000000 ] - [ 0.0009318100000000, 0.0000115200000000, 0.0006172700000000 ] - [ -0.0203040000000000, -0.0016553100000000, 0.0120188300000000 ] - [ 0.0056684200000000, -0.0001126000000000, -0.0050535400000000 ] - [ -0.0012380900000000, 0.0004033000000000, 0.0001325200000000 ] - [ 0.0010383900000000, -0.0000457100000000, -0.0002279100000000 ] - [ 0.0055102600000000, 0.0109798400000000, 0.0016660500000000 ] - [ -0.0020075500000000, 0.0002146600000000, 0.0008555400000000 ] - [ 0.0065644800000000, -0.0139823800000000, 0.0026305500000000 ] - [ -0.0017514400000000, -0.0006594800000000, 0.0012054600000000 ] - [ 0.0037042800000000, -0.0099479400000000, 0.0012862600000000 ] - [ -0.0013593100000000, -0.0004368100000000, 0.0013020800000000 ] - [ 0.0066588500000000, 0.0174058400000000, 0.0036522800000000 ] - [ -0.0016505200000000, 0.0004382800000000, 0.0011944900000000 ] - [ -0.0249561700000000, 0.0013844600000000, 0.0157724300000000 ] - [ 0.0047750300000000, 0.0013609500000000, -0.0098837900000000 ] - [ -0.0014469600000000, 0.0001087900000000, 0.0008357500000000 ] - [ 0.0011881000000000, -0.0001063300000000, -0.0007590000000000 ] - [ -0.0038324700000000, -0.0012357200000000, 0.0067975700000000 ] - [ 0.0008850600000000, 0.0001938100000000, -0.0001197700000000 ] - [ -0.0021044700000000, 0.0011457500000000, 0.0041173900000000 ] - [ 0.0009203400000000, -0.0001288700000000, -0.0001377700000000 ] - [ -0.0005972000000000, 0.0008694500000000, -0.0013711000000000 ] - [ 0.0000266200000000, -0.0007997900000000, -0.0019656700000000 ] - [ -0.0012171200000000, -0.0012831200000000, -0.0018864000000000 ] - [ 0.0002045500000000, 0.0005446900000000, -0.0016398700000000 ] - [ 0.0017206700000000, 0.0050875400000000, -0.0017783700000000 ] - [ -0.0003137200000000, -0.0005247800000000, 0.0014070000000000 ] - [ -0.0000538900000000, -0.0012615700000000, 0.0000002200000000 ] - [ -0.0006346500000000, 0.0006060100000000, 0.0003259000000000 ] - [ -0.0056878900000000, -0.0011103200000000, 0.0033327100000000 ] - [ 0.0025980000000000, -0.0020403400000000, -0.0006653500000000 ] - [ -0.0013480900000000, 0.0005961200000000, 0.0003617700000000 ] - [ 0.0005966400000000, -0.0004350400000000, -0.0004453100000000 ] - [ -0.0014058800000000, -0.0010007900000000, 0.0065039900000000 ] - [ 0.0035189900000000, 0.0017106400000000, -0.0006071000000000 ] - [ -0.0001919300000000, -0.0004874700000000, 0.0001993100000000 ] - [ 0.0014195500000000, 0.0003845000000000, -0.0002676700000000 ] - [ 0.0029390000000000, 0.0002248000000000, -0.0079757600000000 ] - [ -0.0019942900000000, -0.0002325100000000, -0.0011273700000000 ] - [ 0.0003480300000000, -0.0000389900000000, -0.0012039100000000 ] - [ -0.0006065300000000, -0.0000244000000000, -0.0006554800000000 ] - [ 0.0046237500000000, -0.0020729500000000, -0.0020538900000000 ] - [ -0.0038354300000000, -0.0007846600000000, 0.0005866000000000 ] - [ 0.0014789500000000, -0.0002329700000000, -0.0004883300000000 ] - [ -0.0006871700000000, 0.0005810800000000, 0.0002522700000000 ] - [ 0.0034160400000000, 0.0012789100000000, -0.0022247800000000 ] - [ -0.0071559400000000, 0.0008010900000000, 0.0006241600000000 ] - [ 0.0003296800000000, 0.0004781100000000, -0.0004402800000000 ] - [ -0.0015543500000000, -0.0007526400000000, 0.0000807500000000 ] - [ -0.0045559900000000, 0.0018852200000000, 0.0076310500000000 ] - [ 0.0017976700000000, 0.0005582200000000, 0.0010454800000000 ] - [ 0.0003797700000000, 0.0009255100000000, 0.0004341800000000 ] - [ 0.0003292200000000, -0.0005275300000000, 0.0000753400000000 ] - [ 0.0067456500000000, -0.0005921900000000, 0.0042332300000000 ] - [ -0.0086838500000000, -0.0005193100000000, 0.0074709100000000 ] - [ 0.0002979500000000, 0.0001769000000000, 0.0007721800000000 ] - [ 0.0000811600000000, -0.0001885900000000, 0.0010741400000000 ] - [ 0.0006231800000000, -0.0068370800000000, -0.0059743000000000 ] - [ -0.0010549200000000, 0.0000456700000000, -0.0003534200000000 ] - [ -0.0007017200000000, 0.0007202300000000, 0.0000882500000000 ] - [ -0.0009605900000000, -0.0007196500000000, -0.0001821400000000 ] - [ 0.0025542600000000, 0.0062852100000000, -0.0046130400000000 ] - [ -0.0001412400000000, 0.0003366500000000, 0.0001927800000000 ] - [ 0.0012025300000000, -0.0020546700000000, -0.0002218300000000 ] - [ 0.0000493700000000, 0.0006651500000000, 0.0000894400000000 ]- atom: 1 displacement: [ 0.0057427265704966, 0.0000000000000000, -0.0081866410411421 ] forces: - [ -0.0400083500000000, 0.0052784300000000, 0.0494238900000000 ] - [ 0.0029880300000000, 0.0000033500000000, 0.0004268800000000 ] - [ -0.0007017300000000, -0.0002259100000000, 0.0011055400000000 ] - [ 0.0002304500000000, -0.0000025500000000, 0.0001390100000000 ] - [ 0.0018061700000000, -0.0036241900000000, 0.0029560000000000 ] - [ 0.0020434500000000, 0.0030493800000000, 0.0014341700000000 ] - [ 0.0017729200000000, 0.0035486100000000, 0.0029344500000000 ] - [ 0.0021578400000000, -0.0027003200000000, 0.0015105100000000 ] - [ -0.0005507200000000, 0.0011072900000000, -0.0073258800000000 ] - [ -0.0013696800000000, -0.0004243300000000, -0.0070526100000000 ] - [ 0.0001298600000000, -0.0002649800000000, -0.0007240600000000 ] - [ 0.0001788200000000, 0.0000128800000000, -0.0005505300000000 ] - [ 0.0026666600000000, 0.0003156300000000, -0.0037950100000000 ] - [ -0.0016985900000000, 0.0001695800000000, -0.0007792300000000 ] - [ 0.0016020500000000, -0.0003506100000000, -0.0025901200000000 ] - [ -0.0013164800000000, -0.0000704000000000, -0.0004341100000000 ] - [ 0.0200791600000000, 0.0016342800000000, -0.0119563200000000 ] - [ -0.0057706700000000, 0.0001253000000000, 0.0050198800000000 ] - [ 0.0012367200000000, -0.0004133000000000, -0.0001427100000000 ] - [ -0.0010569100000000, 0.0000428600000000, 0.0002233200000000 ] - [ -0.0055605800000000, -0.0110261100000000, -0.0016338200000000 ] - [ 0.0020218300000000, -0.0002147700000000, -0.0008635500000000 ] - [ -0.0066480700000000, 0.0140461500000000, -0.0025777800000000 ] - [ 0.0017622200000000, 0.0006650900000000, -0.0011924400000000 ] - [ -0.0036219400000000, 0.0099388200000000, -0.0013332900000000 ] - [ 0.0013481900000000, 0.0004324000000000, -0.0013057300000000 ] - [ -0.0065613300000000, -0.0173361000000000, -0.0037342600000000 ] - [ 0.0016388600000000, -0.0004287700000000, -0.0011981900000000 ] - [ 0.0252775000000000, -0.0014117800000000, -0.0159278800000000 ] - [ -0.0047272800000000, -0.0013549700000000, 0.0099374800000000 ] - [ 0.0014487000000000, -0.0001143500000000, -0.0008291500000000 ] - [ -0.0011856300000000, 0.0001049600000000, 0.0007607700000000 ] - [ 0.0036761600000000, 0.0013240100000000, -0.0074733100000000 ] - [ -0.0010309800000000, -0.0001603600000000, -0.0005553200000000 ] - [ 0.0019520300000000, -0.0011475900000000, -0.0047996700000000 ] - [ -0.0010685700000000, 0.0001627400000000, -0.0005290900000000 ] - [ 0.0007290800000000, -0.0009046400000000, 0.0020552100000000 ] - [ 0.0001257300000000, 0.0007706400000000, 0.0026462900000000 ] - [ 0.0013488500000000, 0.0012482000000000, 0.0025682800000000 ] - [ -0.0000512200000000, -0.0005796500000000, 0.0023184000000000 ] - [ -0.0030567400000000, -0.0040797200000000, 0.0016126300000000 ] - [ -0.0012162400000000, 0.0014333100000000, -0.0013605200000000 ] - [ -0.0014696100000000, 0.0021696500000000, 0.0000460900000000 ] - [ -0.0008860900000000, 0.0002945600000000, -0.0002777200000000 ] - [ 0.0051372800000000, 0.0002914000000000, -0.0034323500000000 ] - [ -0.0031675400000000, 0.0011667900000000, 0.0005044300000000 ] - [ 0.0007731800000000, -0.0014741900000000, -0.0005266800000000 ] - [ -0.0011788200000000, -0.0004232000000000, 0.0002797000000000 ] - [ 0.0029843100000000, 0.0018250300000000, -0.0064905400000000 ] - [ -0.0019858200000000, -0.0008003200000000, 0.0005656900000000 ] - [ 0.0017215100000000, 0.0014122600000000, -0.0002404600000000 ] - [ 0.0000982700000000, 0.0005160000000000, 0.0002161900000000 ] - [ -0.0030927900000000, -0.0002602800000000, 0.0073157500000000 ] - [ 0.0018424000000000, 0.0001960600000000, 0.0004563600000000 ] - [ -0.0004921500000000, 0.0000079100000000, 0.0005252700000000 ] - [ 0.0004608200000000, -0.0000069500000000, -0.0000162400000000 ] - [ -0.0031165100000000, 0.0011829200000000, 0.0020045600000000 ] - [ 0.0053757900000000, -0.0001283300000000, -0.0006491400000000 ] - [ 0.0000409900000000, -0.0006705000000000, 0.0004378000000000 ] - [ 0.0022176600000000, -0.0014821600000000, -0.0003033300000000 ] - [ -0.0040116400000000, -0.0004259600000000, 0.0020597700000000 ] - [ 0.0065890700000000, 0.0000787700000000, -0.0008504300000000 ] - [ -0.0009142900000000, 0.0003826600000000, 0.0002747000000000 ] - [ 0.0009796700000000, 0.0016205700000000, -0.0002477700000000 ] - [ 0.0055397700000000, -0.0031963000000000, -0.0080323400000000 ] - [ -0.0012285900000000, -0.0014288800000000, -0.0008873300000000 ] - [ 0.0002053900000000, -0.0017916800000000, -0.0002742900000000 ] - [ 0.0002478100000000, -0.0003353700000000, 0.0000900700000000 ] - [ -0.0066175900000000, 0.0006238400000000, -0.0036150600000000 ] - [ 0.0084382800000000, 0.0005029900000000, -0.0068313500000000 ] - [ -0.0001491800000000, -0.0001435100000000, -0.0001014600000000 ] - [ 0.0000595800000000, 0.0002262000000000, -0.0003969200000000 ] - [ -0.0022693500000000, 0.0059604600000000, 0.0061831400000000 ] - [ -0.0004524600000000, -0.0009493600000000, 0.0004013800000000 ] - [ -0.0008203400000000, -0.0016134700000000, -0.0000296300000000 ] - [ -0.0005538600000000, -0.0001798500000000, 0.0002319900000000 ] - [ -0.0019760000000000, -0.0053527000000000, 0.0047589500000000 ] - [ 0.0007375600000000, 0.0005207000000000, -0.0000302400000000 ] - [ -0.0006278800000000, 0.0029099000000000, 0.0003981700000000 ] - [ 0.0005415700000000, 0.0001958200000000, 0.0000751500000000 ]- atom: 17 displacement: [ 0.0099999995337292, 0.0000000000000000, 0.0000030537544707 ] forces: - [ 0.0139897500000000, 0.0000447500000000, -0.0147375700000000 ] - [ 0.0134750500000000, -0.0025803200000000, 0.0166170200000000 ] - [ 0.0001246000000000, 0.0000131100000000, -0.0011960000000000 ] - [ 0.0001837300000000, 0.0004445900000000, 0.0016335800000000 ] - [ 0.0031666200000000, 0.0001125700000000, -0.0001570000000000 ] - [ -0.0100692400000000, -0.0003392600000000, 0.0007948700000000 ] - [ 0.0029935900000000, 0.0002375200000000, -0.0005954700000000 ] - [ -0.0074891300000000, -0.0002628500000000, 0.0012961500000000 ] - [ 0.0139654200000000, -0.0026754700000000, 0.0166047000000000 ] - [ 0.0142541900000000, -0.0000279900000000, -0.0147656200000000 ] - [ 0.0005539000000000, 0.0003922900000000, 0.0014446300000000 ] - [ 0.0005059100000000, -0.0000494900000000, -0.0013848200000000 ] - [ -0.0104595300000000, -0.0004758500000000, 0.0009436800000000 ] - [ 0.0027914400000000, 0.0000598200000000, 0.0000428700000000 ] - [ -0.0078507300000000, -0.0002794700000000, 0.0014667100000000 ] - [ 0.0026108800000000, 0.0001698100000000, -0.0003974300000000 ] - [ -0.1676544600000000, 0.0029506000000000, -0.0035903300000000 ] - [ 0.0112667500000000, -0.0013404200000000, 0.0006906200000000 ] - [ -0.0076311200000000, 0.0012217600000000, -0.0016478200000000 ] - [ 0.0038637600000000, 0.0000241000000000, 0.0003510800000000 ] - [ 0.0015583700000000, 0.0004315600000000, -0.0063226000000000 ] - [ -0.0008046700000000, -0.0004094900000000, 0.0068214300000000 ] - [ 0.0015594400000000, 0.0004355700000000, -0.0063308500000000 ] - [ -0.0007999600000000, -0.0004120100000000, 0.0068250300000000 ] - [ 0.0160199600000000, -0.0153017800000000, -0.0025285200000000 ] - [ 0.0165017200000000, 0.0226442100000000, -0.0034257700000000 ] - [ 0.0165834200000000, 0.0227820000000000, -0.0034105000000000 ] - [ 0.0160350300000000, -0.0152252300000000, -0.0025440700000000 ] - [ -0.0019892100000000, 0.0002497700000000, -0.0057548000000000 ] - [ -0.0019895500000000, 0.0002511200000000, -0.0056452000000000 ] - [ 0.0001405100000000, 0.0000729600000000, 0.0003104500000000 ] - [ 0.0001348200000000, 0.0000732100000000, 0.0003161100000000 ] - [ -0.0014390400000000, -0.0044636000000000, 0.0074777600000000 ] - [ -0.0034235400000000, 0.0028205300000000, -0.0050816700000000 ] - [ -0.0014467000000000, 0.0028551200000000, 0.0059024300000000 ] - [ -0.0033294200000000, -0.0034858200000000, -0.0060185500000000 ] - [ -0.0032707700000000, 0.0027933100000000, -0.0044207700000000 ] - [ -0.0012886200000000, -0.0044765000000000, 0.0081244700000000 ] - [ -0.0031765600000000, -0.0035178500000000, -0.0053482200000000 ] - [ -0.0013134100000000, 0.0028173800000000, 0.0065705400000000 ] - [ -0.0022299700000000, 0.0014567900000000, 0.0023618700000000 ] - [ 0.0013319800000000, -0.0008483900000000, -0.0014971900000000 ] - [ -0.0007909100000000, 0.0004311800000000, 0.0003738000000000 ] - [ -0.0004894600000000, 0.0004732800000000, -0.0006543100000000 ] - [ -0.0086571200000000, -0.0002708100000000, 0.0009971900000000 ] - [ 0.0201274100000000, -0.0144167300000000, 0.0029021800000000 ] - [ -0.0024974200000000, 0.0009878600000000, 0.0002047300000000 ] - [ 0.0040039700000000, -0.0080063000000000, -0.0002583100000000 ] - [ -0.0072638100000000, 0.0010685800000000, 0.0008778100000000 ] - [ 0.0262431800000000, 0.0113101200000000, 0.0028799000000000 ] - [ -0.0012264000000000, -0.0012253500000000, 0.0001476700000000 ] - [ 0.0021025200000000, 0.0056231200000000, -0.0000032400000000 ] - [ 0.0107273900000000, 0.0003003100000000, -0.0036171000000000 ] - [ -0.0032216500000000, -0.0000239300000000, -0.0008148100000000 ] - [ 0.0010987500000000, 0.0000740900000000, 0.0000778300000000 ] - [ -0.0010154100000000, -0.0001376000000000, -0.0006277000000000 ] - [ 0.0028618500000000, -0.0017471400000000, -0.0015298900000000 ] - [ -0.0007052200000000, 0.0005634700000000, 0.0022954900000000 ] - [ 0.0010179100000000, -0.0004063400000000, -0.0006956000000000 ] - [ 0.0007215100000000, -0.0004523600000000, 0.0003270500000000 ] - [ 0.0022670700000000, 0.0012918000000000, -0.0026814300000000 ] - [ -0.0019256900000000, 0.0003064000000000, 0.0031074600000000 ] - [ -0.0001326500000000, 0.0003698400000000, -0.0013068600000000 ] - [ -0.0006725000000000, 0.0002744800000000, 0.0007808700000000 ] - [ -0.0013493100000000, -0.0005440200000000, 0.0032885300000000 ] - [ 0.0028303000000000, 0.0004349300000000, -0.0025305100000000 ] - [ -0.0000769300000000, -0.0005746800000000, 0.0009438000000000 ] - [ 0.0004671000000000, -0.0004737200000000, -0.0011457400000000 ] - [ -0.0030657300000000, 0.0000129200000000, -0.0001524200000000 ] - [ 0.0108267800000000, 0.0003303700000000, -0.0028199300000000 ] - [ -0.0008749600000000, -0.0001032300000000, 0.0000297700000000 ] - [ 0.0012423900000000, 0.0001109500000000, 0.0007296100000000 ] - [ 0.0263660500000000, 0.0117792500000000, 0.0032347500000000 ] - [ -0.0087630300000000, 0.0001511500000000, 0.0009235500000000 ] - [ 0.0005977100000000, 0.0047131600000000, 0.0000439000000000 ] - [ -0.0027339000000000, -0.0021032900000000, 0.0001939200000000 ] - [ 0.0213757800000000, -0.0145745200000000, 0.0032535500000000 ] - [ -0.0080675000000000, 0.0006037200000000, 0.0011623800000000 ] - [ 0.0045949200000000, -0.0071625500000000, -0.0000989700000000 ] - [ -0.0018981900000000, 0.0018289500000000, 0.0003658500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006923200000000, -0.0086068300000000, -0.0012689600000000 ] - [ -0.0012950500000000, -0.0112939900000000, -0.0008371000000000 ] - [ -0.0004991200000000, 0.0041883900000000, 0.0003705300000000 ] - [ -0.0003329200000000, 0.0042764400000000, -0.0000567500000000 ] - [ 0.0002061900000000, 0.0000425600000000, 0.0007273600000000 ] - [ 0.0011268000000000, 0.0148625700000000, 0.0175926000000000 ] - [ -0.0001608100000000, 0.0008059800000000, -0.0006052500000000 ] - [ 0.0019309000000000, 0.0116861200000000, -0.0123813300000000 ] - [ -0.0009895900000000, -0.0113355300000000, -0.0010563000000000 ] - [ 0.0011267600000000, -0.0086730900000000, -0.0014759200000000 ] - [ 0.0000452100000000, 0.0042163600000000, -0.0002464000000000 ] - [ -0.0001304800000000, 0.0041232700000000, 0.0001860200000000 ] - [ 0.0007825400000000, 0.0149004500000000, 0.0179817700000000 ] - [ -0.0001639000000000, -0.0000328200000000, 0.0009206600000000 ] - [ 0.0015610200000000, 0.0115189600000000, -0.0120573200000000 ] - [ -0.0005384400000000, 0.0007449200000000, -0.0004130100000000 ] - [ 0.0029789300000000, -0.1686110900000000, -0.0103599800000000 ] - [ -0.0013397600000000, -0.0091235100000000, -0.0000689800000000 ] - [ 0.0012242300000000, 0.0123050400000000, 0.0004290000000000 ] - [ 0.0000247300000000, 0.0051258800000000, 0.0000714600000000 ] - [ -0.0004357900000000, -0.0000628200000000, 0.0004634300000000 ] - [ 0.0004117100000000, 0.0004237100000000, -0.0005826400000000 ] - [ -0.0004365300000000, -0.0000942300000000, 0.0004655500000000 ] - [ 0.0004105900000000, 0.0003922700000000, -0.0005765000000000 ] - [ -0.0226230200000000, 0.0172227600000000, 0.0027157000000000 ] - [ 0.0147912900000000, 0.0161521200000000, -0.0019668300000000 ] - [ 0.0148667500000000, 0.0161325200000000, -0.0019560300000000 ] - [ -0.0227698100000000, 0.0173043600000000, 0.0026988300000000 ] - [ 0.0002831000000000, -0.0063415100000000, 0.0014919000000000 ] - [ 0.0002954900000000, -0.0063402000000000, 0.0016007300000000 ] - [ -0.0001755200000000, 0.0061811000000000, -0.0003033200000000 ] - [ -0.0001715600000000, 0.0061800300000000, -0.0003178500000000 ] - [ -0.0029693600000000, -0.0022392900000000, 0.0038242900000000 ] - [ 0.0042667600000000, -0.0017589900000000, 0.0041908900000000 ] - [ 0.0037353300000000, -0.0034154400000000, -0.0058044500000000 ] - [ -0.0026173400000000, -0.0025973800000000, -0.0030263300000000 ] - [ 0.0044172700000000, -0.0018044500000000, 0.0048882200000000 ] - [ -0.0027988600000000, -0.0022819200000000, 0.0044977600000000 ] - [ -0.0024727100000000, -0.0026108900000000, -0.0023435600000000 ] - [ 0.0039068100000000, -0.0034444300000000, -0.0051338800000000 ] - [ -0.0011497200000000, 0.0026086500000000, -0.0005157300000000 ] - [ -0.0018031200000000, 0.0038385100000000, 0.0016994600000000 ] - [ -0.0001496900000000, -0.0018918400000000, 0.0005171300000000 ] - [ -0.0007461800000000, -0.0028899000000000, -0.0010562600000000 ] - [ -0.0057960500000000, 0.0015940100000000, 0.0007387600000000 ] - [ -0.0139496600000000, 0.0287183400000000, -0.0034870500000000 ] - [ 0.0017139400000000, -0.0029982700000000, -0.0001229100000000 ] - [ -0.0004013900000000, -0.0090613100000000, -0.0002354800000000 ] - [ 0.0085565600000000, 0.0054794400000000, -0.0015451200000000 ] - [ 0.0139777300000000, 0.0213559900000000, 0.0026101100000000 ] - [ -0.0009256200000000, -0.0026224200000000, 0.0001726800000000 ] - [ 0.0002504200000000, -0.0087979200000000, 0.0002422800000000 ] - [ -0.0000463500000000, 0.0109937000000000, 0.0003144000000000 ] - [ 0.0003123200000000, 0.0023963500000000, -0.0005781100000000 ] - [ -0.0003783600000000, -0.0036983300000000, -0.0002545900000000 ] - [ -0.0000934600000000, -0.0020576700000000, -0.0003771500000000 ] - [ -0.0002649600000000, 0.0029022500000000, 0.0016533800000000 ] - [ 0.0003752600000000, 0.0016816500000000, -0.0005720000000000 ] - [ 0.0007563500000000, -0.0037906700000000, -0.0011216100000000 ] - [ 0.0013658800000000, -0.0027843000000000, 0.0004716800000000 ] - [ -0.0003520400000000, 0.0031649400000000, -0.0015325700000000 ] - [ 0.0005912100000000, 0.0033587700000000, -0.0001625600000000 ] - [ -0.0006118500000000, -0.0024037300000000, 0.0004363000000000 ] - [ -0.0008518900000000, -0.0020321800000000, -0.0004064100000000 ] - [ 0.0011609900000000, 0.0024725400000000, 0.0000183300000000 ] - [ 0.0002072500000000, 0.0022759800000000, -0.0013786900000000 ] - [ -0.0002661200000000, -0.0028873400000000, -0.0002427300000000 ] - [ -0.0000213800000000, -0.0032556900000000, 0.0006101300000000 ] - [ 0.0004614300000000, 0.0024266400000000, 0.0000965500000000 ] - [ 0.0000731900000000, 0.0110391800000000, 0.0012576800000000 ] - [ 0.0000539500000000, -0.0020254600000000, 0.0002951200000000 ] - [ -0.0002346200000000, -0.0036697200000000, 0.0004284000000000 ] - [ 0.0134486300000000, 0.0210904600000000, 0.0028592400000000 ] - [ 0.0070480300000000, 0.0045785000000000, -0.0014965800000000 ] - [ -0.0012933400000000, -0.0097089400000000, 0.0002944000000000 ] - [ -0.0024391300000000, -0.0035286500000000, 0.0002224900000000 ] - [ -0.0119590800000000, 0.0278952500000000, -0.0030148500000000 ] - [ -0.0052354700000000, 0.0024532100000000, 0.0009108400000000 ] - [ 0.0001466400000000, -0.0082029800000000, -0.0000703700000000 ] - [ 0.0023055500000000, -0.0021344700000000, 0.0000434000000000 ]- atom: 17 displacement: [ -0.0057427265704966, 0.0000000000000000, 0.0081866410411421 ] forces: - [ -0.0224793400000000, -0.0009347300000000, 0.0104741500000000 ] - [ 0.0055989800000000, 0.0001893000000000, -0.0048797700000000 ] - [ -0.0008130900000000, 0.0000954300000000, 0.0006646300000000 ] - [ 0.0002340800000000, -0.0001088700000000, -0.0005669200000000 ] - [ -0.0013025400000000, -0.0008098400000000, 0.0012967100000000 ] - [ 0.0066554800000000, 0.0153117100000000, 0.0024571000000000 ] - [ -0.0009941200000000, 0.0007160100000000, 0.0013481600000000 ] - [ 0.0040738400000000, -0.0091082300000000, 0.0004307000000000 ] - [ 0.0059172700000000, 0.0001285700000000, -0.0051408600000000 ] - [ -0.0223635400000000, -0.0010202700000000, 0.0103746900000000 ] - [ 0.0006038400000000, -0.0001635800000000, -0.0007620200000000 ] - [ -0.0004352900000000, 0.0000342100000000, 0.0004722300000000 ] - [ 0.0063421800000000, 0.0153180800000000, 0.0025955400000000 ] - [ -0.0016802800000000, -0.0008618000000000, 0.0014797400000000 ] - [ 0.0037411000000000, -0.0092135400000000, 0.0005834300000000 ] - [ -0.0013784800000000, 0.0006452700000000, 0.0015326900000000 ] - [ 0.0933831800000000, -0.0101927300000000, -0.1361288500000000 ] - [ -0.0059034700000000, 0.0007154000000000, 0.0010612600000000 ] - [ 0.0030343800000000, -0.0003517700000000, -0.0007883200000000 ] - [ -0.0019334600000000, 0.0000468000000000, 0.0002882000000000 ] - [ -0.0060804600000000, -0.0006429000000000, 0.0041401200000000 ] - [ 0.0060496000000000, 0.0007028400000000, -0.0011634000000000 ] - [ -0.0060769600000000, -0.0006113600000000, 0.0041331900000000 ] - [ 0.0060466500000000, 0.0007174200000000, -0.0011578600000000 ] - [ -0.0060961500000000, 0.0064018200000000, -0.0007968100000000 ] - [ -0.0068704300000000, -0.0098958800000000, -0.0004288500000000 ] - [ -0.0069265000000000, -0.0099414000000000, -0.0003810600000000 ] - [ -0.0060173500000000, 0.0063578100000000, -0.0008352000000000 ] - [ 0.0050717700000000, -0.0012090000000000, 0.0331705800000000 ] - [ 0.0050245200000000, -0.0012166800000000, 0.0329073000000000 ] - [ -0.0003503200000000, 0.0002457800000000, 0.0004821500000000 ] - [ -0.0003544400000000, 0.0002443200000000, 0.0004828100000000 ] - [ 0.0026313800000000, 0.0033571200000000, -0.0027868500000000 ] - [ 0.0003119900000000, -0.0008654900000000, 0.0014588200000000 ] - [ 0.0024629300000000, -0.0021299500000000, -0.0020011100000000 ] - [ 0.0004276600000000, 0.0014685300000000, 0.0020240100000000 ] - [ 0.0004694300000000, -0.0009141600000000, 0.0021232600000000 ] - [ 0.0027816000000000, 0.0033403700000000, -0.0021009600000000 ] - [ 0.0005838000000000, 0.0014458700000000, 0.0026929400000000 ] - [ 0.0026004200000000, -0.0021694900000000, -0.0013089900000000 ] - [ 0.0039033800000000, -0.0039781800000000, -0.0068445900000000 ] - [ -0.0072459200000000, 0.0062704600000000, -0.0039199200000000 ] - [ -0.0000664400000000, 0.0007058800000000, -0.0004761500000000 ] - [ -0.0020055400000000, -0.0003588700000000, -0.0006779000000000 ] - [ 0.0034928700000000, -0.0001705400000000, -0.0002928500000000 ] - [ -0.0107622700000000, 0.0061692400000000, 0.0064536100000000 ] - [ 0.0009739200000000, -0.0011545300000000, -0.0002585900000000 ] - [ -0.0027510900000000, 0.0024491000000000, 0.0013804100000000 ] - [ 0.0043455800000000, -0.0005438000000000, 0.0003789200000000 ] - [ -0.0129606600000000, -0.0048419900000000, 0.0067556700000000 ] - [ 0.0018252700000000, 0.0013948500000000, 0.0000718500000000 ] - [ -0.0000817100000000, -0.0014669700000000, 0.0005345200000000 ] - [ -0.0112786100000000, 0.0005235300000000, 0.0331861100000000 ] - [ 0.0004699400000000, -0.0001112200000000, -0.0028517100000000 ] - [ -0.0004473200000000, 0.0001916700000000, -0.0003163500000000 ] - [ 0.0003357600000000, -0.0000998800000000, -0.0005672700000000 ] - [ -0.0057589600000000, 0.0053998900000000, -0.0039898600000000 ] - [ 0.0054398300000000, -0.0048748300000000, -0.0068916400000000 ] - [ -0.0005037700000000, -0.0012434700000000, -0.0007249300000000 ] - [ 0.0014485300000000, -0.0001798500000000, -0.0005200200000000 ] - [ -0.0085037700000000, -0.0039384000000000, -0.0037437700000000 ] - [ 0.0055368300000000, 0.0039124100000000, -0.0073833100000000 ] - [ -0.0013410600000000, 0.0004367300000000, 0.0000984600000000 ] - [ 0.0006570300000000, 0.0005165400000000, -0.0007814000000000 ] - [ 0.0061047400000000, 0.0030628800000000, -0.0072270700000000 ] - [ -0.0078891600000000, -0.0047826800000000, -0.0035593900000000 ] - [ 0.0012531300000000, -0.0003360300000000, -0.0006215100000000 ] - [ -0.0007397800000000, -0.0004100900000000, 0.0002587700000000 ] - [ 0.0005969100000000, -0.0000740400000000, -0.0022190300000000 ] - [ -0.0106643000000000, 0.0004055600000000, 0.0308378300000000 ] - [ 0.0004731800000000, -0.0000652100000000, 0.0000789600000000 ] - [ -0.0003065000000000, 0.0002286700000000, 0.0003289400000000 ] - [ -0.0143445500000000, -0.0056197800000000, 0.0069013000000000 ] - [ 0.0028186700000000, -0.0014440900000000, 0.0004442100000000 ] - [ -0.0015807400000000, -0.0023655500000000, 0.0005812300000000 ] - [ 0.0003149400000000, 0.0005112500000000, 0.0001221200000000 ] - [ -0.0102405900000000, 0.0070595900000000, 0.0066761500000000 ] - [ 0.0040757900000000, 0.0006843000000000, -0.0001176300000000 ] - [ -0.0021562700000000, 0.0033231600000000, 0.0015440000000000 ] - [ 0.0015728500000000, -0.0003066500000000, -0.0000947700000000 ]- atom: 25 displacement: [ 0.0099999995337292, 0.0000000000000000, 0.0000030537544707 ] forces: - [ -0.0094419900000000, 0.0002299200000000, -0.0019180600000000 ] - [ 0.0026781000000000, 0.0000538400000000, 0.0004479300000000 ] - [ -0.0129135800000000, 0.0006149800000000, -0.0007309300000000 ] - [ 0.0027574800000000, -0.0002452100000000, 0.0001484000000000 ] - [ 0.0160620000000000, 0.0032789500000000, -0.0197825400000000 ] - [ 0.0157602100000000, 0.0003765800000000, 0.0165895500000000 ] - [ 0.0004587000000000, -0.0002823800000000, -0.0016711800000000 ] - [ 0.0001692000000000, 0.0000753500000000, 0.0013419500000000 ] - [ -0.0125249900000000, 0.0004997800000000, -0.0009570400000000 ] - [ 0.0031335700000000, -0.0002912100000000, -0.0000369100000000 ] - [ -0.0090762600000000, 0.0002049700000000, -0.0021215900000000 ] - [ 0.0030520300000000, -0.0000121700000000, 0.0002627700000000 ] - [ 0.0000854900000000, -0.0003393500000000, -0.0014818600000000 ] - [ -0.0002055000000000, 0.0000166400000000, 0.0015289900000000 ] - [ 0.0155460900000000, 0.0032082800000000, -0.0194025900000000 ] - [ 0.0155157100000000, 0.0003026700000000, 0.0169538500000000 ] - [ 0.0160027600000000, -0.0226515000000000, 0.0038433700000000 ] - [ 0.0165391700000000, 0.0148626800000000, 0.0031729000000000 ] - [ 0.0165390100000000, 0.0147926600000000, 0.0031812000000000 ] - [ 0.0160411700000000, -0.0227344100000000, 0.0038392800000000 ] - [ -0.0019999900000000, -0.0002927400000000, 0.0048090300000000 ] - [ -0.0019869700000000, -0.0002895900000000, 0.0047473700000000 ] - [ 0.0001371300000000, 0.0001738700000000, -0.0003318800000000 ] - [ 0.0001355700000000, 0.0001750200000000, -0.0003359500000000 ] - [ -0.3618786900000000, 0.0028717600000000, 0.0048966100000000 ] - [ 0.0154319100000000, 0.0004716000000000, 0.0006465600000000 ] - [ -0.0101708100000000, -0.0002631300000000, 0.0025975000000000 ] - [ 0.0071750500000000, -0.0000708300000000, -0.0014047600000000 ] - [ -0.0003774100000000, 0.0003436100000000, -0.0092031000000000 ] - [ 0.0012046500000000, -0.0003810600000000, 0.0081643900000000 ] - [ -0.0003711000000000, 0.0003316100000000, -0.0092021000000000 ] - [ 0.0012099400000000, -0.0003865000000000, 0.0081705200000000 ] - [ 0.0017464100000000, -0.0003628000000000, -0.0007739100000000 ] - [ -0.0017322200000000, 0.0001316700000000, -0.0002960600000000 ] - [ 0.0314860700000000, 0.0007196700000000, 0.0167407500000000 ] - [ -0.0043747200000000, 0.0002104800000000, -0.0025414000000000 ] - [ 0.0314560700000000, 0.0006744300000000, 0.0173276100000000 ] - [ -0.0042258900000000, 0.0001720100000000, -0.0019266200000000 ] - [ 0.0018858700000000, -0.0004006300000000, -0.0001248900000000 ] - [ -0.0015923300000000, 0.0000970700000000, 0.0003546300000000 ] - [ -0.0008598200000000, 0.0004942000000000, 0.0018864800000000 ] - [ -0.0011123400000000, 0.0006142300000000, -0.0015440800000000 ] - [ 0.0010473900000000, 0.0001021300000000, 0.0047058500000000 ] - [ -0.0022324000000000, 0.0000873900000000, -0.0035158300000000 ] - [ 0.0018228800000000, -0.0049297500000000, -0.0001610600000000 ] - [ -0.0052707000000000, 0.0040505000000000, -0.0005200400000000 ] - [ 0.0771477000000000, -0.0357524900000000, -0.0119136000000000 ] - [ -0.0087232800000000, -0.0005036600000000, -0.0010029000000000 ] - [ 0.0503411100000000, 0.0346548800000000, -0.0093405100000000 ] - [ -0.0073818000000000, -0.0000556900000000, -0.0009535000000000 ] - [ 0.0060265100000000, 0.0050540600000000, -0.0000004300000000 ] - [ -0.0034829300000000, -0.0017479400000000, -0.0004014400000000 ] - [ -0.0027314300000000, 0.0027731300000000, 0.0055448600000000 ] - [ -0.0002666300000000, -0.0020147100000000, -0.0056718000000000 ] - [ -0.0027887400000000, -0.0024541700000000, 0.0044640200000000 ] - [ -0.0004773400000000, 0.0030509300000000, -0.0077460500000000 ] - [ 0.0025358100000000, -0.0007838000000000, 0.0046591000000000 ] - [ -0.0007406500000000, -0.0007965700000000, -0.0035702800000000 ] - [ 0.0006417400000000, -0.0003811000000000, 0.0018432900000000 ] - [ 0.0003907600000000, -0.0002596400000000, -0.0015882900000000 ] - [ -0.0000289100000000, 0.0001559000000000, 0.0010522400000000 ] - [ -0.0000249300000000, 0.0006145600000000, -0.0008840400000000 ] - [ 0.0011456800000000, 0.0009248000000000, 0.0031526600000000 ] - [ -0.0019448000000000, -0.0001970100000000, -0.0025439100000000 ] - [ 0.0017639100000000, 0.0000810200000000, 0.0033115700000000 ] - [ -0.0013294100000000, -0.0010412400000000, -0.0023679700000000 ] - [ 0.0005766000000000, -0.0006874800000000, 0.0012088100000000 ] - [ 0.0005794600000000, -0.0002285800000000, -0.0007242600000000 ] - [ -0.0026432400000000, -0.0024301100000000, 0.0051056500000000 ] - [ -0.0003348500000000, 0.0030659600000000, -0.0070897000000000 ] - [ -0.0025906400000000, 0.0028127800000000, 0.0061840600000000 ] - [ -0.0001293900000000, -0.0019665600000000, -0.0050257200000000 ] - [ 0.0045174100000000, 0.0041648000000000, 0.0000418800000000 ] - [ -0.0049778900000000, -0.0026240000000000, -0.0003559900000000 ] - [ 0.0476667400000000, 0.0316181400000000, -0.0088319100000000 ] - [ -0.0088845500000000, -0.0009134400000000, -0.0009075600000000 ] - [ 0.0738048300000000, -0.0315521500000000, -0.0108163800000000 ] - [ -0.0081573900000000, 0.0003162900000000, -0.0008439200000000 ] - [ 0.0024218100000000, -0.0040892300000000, -0.0000015800000000 ] - [ -0.0046531400000000, 0.0048870000000000, -0.0003595600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0028090800000000, 0.0136985800000000, -0.0139571100000000 ] - [ 0.0001805800000000, 0.0006628600000000, -0.0001739700000000 ] - [ -0.0007707000000000, 0.0167815600000000, 0.0207762700000000 ] - [ -0.0003625300000000, -0.0002656900000000, 0.0005025900000000 ] - [ 0.0015966200000000, -0.0144160800000000, -0.0007814200000000 ] - [ -0.0007295500000000, -0.0095989300000000, -0.0024031200000000 ] - [ 0.0003491800000000, 0.0046726600000000, -0.0001256300000000 ] - [ 0.0003707500000000, 0.0044194300000000, 0.0001655600000000 ] - [ -0.0004082500000000, 0.0168882900000000, 0.0208370400000000 ] - [ 0.0000145400000000, -0.0003305900000000, 0.0003089500000000 ] - [ -0.0024449000000000, 0.0135394500000000, -0.0140179700000000 ] - [ 0.0005562000000000, 0.0006136600000000, -0.0003650900000000 ] - [ -0.0000371800000000, 0.0046162700000000, 0.0000662000000000 ] - [ 0.0000043400000000, 0.0043608900000000, 0.0003557900000000 ] - [ 0.0012698000000000, -0.0144495700000000, -0.0006216500000000 ] - [ -0.0011433400000000, -0.0096537600000000, -0.0022299700000000 ] - [ -0.0153003900000000, 0.0172622900000000, -0.0029128800000000 ] - [ 0.0227564900000000, 0.0161562400000000, 0.0038129200000000 ] - [ 0.0226671400000000, 0.0161217200000000, 0.0038135300000000 ] - [ -0.0152273100000000, 0.0172602500000000, -0.0029187500000000 ] - [ -0.0002563600000000, -0.0063445800000000, 0.0013237600000000 ] - [ -0.0002463400000000, -0.0063426400000000, 0.0012825200000000 ] - [ -0.0000748800000000, 0.0061807400000000, -0.0003558600000000 ] - [ -0.0000724000000000, 0.0061842800000000, -0.0003413600000000 ] - [ 0.0028115100000000, -0.3591054400000000, -0.0141523200000000 ] - [ 0.0004708200000000, -0.0117317600000000, 0.0001568700000000 ] - [ -0.0002638300000000, 0.0163030800000000, 0.0004680600000000 ] - [ -0.0000712200000000, 0.0089392500000000, -0.0003182700000000 ] - [ -0.0003396400000000, 0.0007882500000000, -0.0007498100000000 ] - [ 0.0003838000000000, -0.0009145400000000, 0.0003365500000000 ] - [ -0.0003353400000000, 0.0008146500000000, -0.0007480800000000 ] - [ 0.0003840300000000, -0.0008862500000000, 0.0003327600000000 ] - [ 0.0002395100000000, -0.0048929500000000, -0.0004312000000000 ] - [ -0.0000048100000000, -0.0026385900000000, -0.0003660500000000 ] - [ 0.0008069000000000, 0.0282184400000000, 0.0042478300000000 ] - [ -0.0003226800000000, 0.0030056700000000, -0.0011878300000000 ] - [ 0.0008230000000000, 0.0281102300000000, 0.0043608300000000 ] - [ -0.0001826000000000, 0.0029703400000000, -0.0005599700000000 ] - [ 0.0003763900000000, -0.0049244300000000, 0.0002070100000000 ] - [ 0.0001386700000000, -0.0026732400000000, 0.0002952400000000 ] - [ -0.0001274400000000, -0.0028638000000000, 0.0006414000000000 ] - [ 0.0006269900000000, -0.0026973000000000, -0.0003024500000000 ] - [ -0.0007636800000000, 0.0035027600000000, -0.0017828400000000 ] - [ -0.0021923100000000, 0.0040517300000000, 0.0000211600000000 ] - [ 0.0004475000000000, -0.0095006600000000, 0.0000556100000000 ] - [ 0.0022224000000000, -0.0055368100000000, 0.0004460500000000 ] - [ -0.0347611200000000, 0.0513128800000000, 0.0087949500000000 ] - [ -0.0051213500000000, 0.0053504000000000, -0.0009415600000000 ] - [ 0.0333414000000000, 0.0771358100000000, -0.0125968400000000 ] - [ 0.0053491900000000, 0.0032346500000000, 0.0008903700000000 ] - [ 0.0004512900000000, -0.0086069100000000, -0.0004256300000000 ] - [ -0.0039767100000000, -0.0052477500000000, -0.0005429000000000 ] - [ 0.0019218500000000, -0.0022609300000000, -0.0036310500000000 ] - [ -0.0030171800000000, -0.0020111500000000, -0.0065044700000000 ] - [ -0.0035617900000000, -0.0010704300000000, 0.0046857600000000 ] - [ 0.0026622600000000, -0.0009045500000000, 0.0052096200000000 ] - [ 0.0007366300000000, 0.0026442400000000, -0.0018276700000000 ] - [ -0.0006947800000000, 0.0031924800000000, -0.0000251600000000 ] - [ 0.0013810900000000, -0.0037460300000000, 0.0005910900000000 ] - [ 0.0021332400000000, -0.0035791400000000, -0.0003431200000000 ] - [ -0.0004270900000000, -0.0030832700000000, -0.0013460800000000 ] - [ -0.0013620200000000, -0.0020499600000000, 0.0004511400000000 ] - [ 0.0004633600000000, 0.0034044800000000, 0.0023851600000000 ] - [ 0.0005134000000000, 0.0029192500000000, -0.0001600500000000 ] - [ 0.0010666000000000, 0.0025772700000000, 0.0025556100000000 ] - [ 0.0011183600000000, 0.0020924800000000, 0.0000001800000000 ] - [ 0.0001601000000000, -0.0039297900000000, -0.0011713900000000 ] - [ -0.0007628500000000, -0.0029033300000000, 0.0006055200000000 ] - [ -0.0034234300000000, -0.0010264700000000, 0.0053267900000000 ] - [ 0.0028227300000000, -0.0008649600000000, 0.0058663500000000 ] - [ 0.0020570700000000, -0.0022374900000000, -0.0029950200000000 ] - [ -0.0028540300000000, -0.0019734300000000, -0.0058445000000000 ] - [ -0.0010273600000000, -0.0095195200000000, -0.0003821500000000 ] - [ -0.0054741600000000, -0.0061133100000000, -0.0004997200000000 ] - [ 0.0285655700000000, 0.0722181400000000, -0.0115595800000000 ] - [ 0.0038480100000000, 0.0023464500000000, 0.0009368300000000 ] - [ -0.0364966100000000, 0.0534876500000000, 0.0094460700000000 ] - [ -0.0045354000000000, 0.0062092200000000, -0.0007834400000000 ] - [ 0.0010678400000000, -0.0086556300000000, 0.0002148100000000 ] - [ 0.0028254600000000, -0.0046972800000000, 0.0006091600000000 ]- atom: 25 displacement: [ -0.0057427265704966, 0.0000000000000000, 0.0081866410411421 ] forces: - [ 0.0053669200000000, -0.0109199300000000, 0.0027487600000000 ] - [ -0.0020658500000000, 0.0006293600000000, 0.0010339500000000 ] - [ 0.0061562400000000, 0.0172868600000000, 0.0036226900000000 ] - [ -0.0019142700000000, -0.0005371200000000, 0.0012400000000000 ] - [ -0.0242300400000000, -0.0031930500000000, 0.0160683300000000 ] - [ 0.0076206200000000, -0.0014751300000000, -0.0081370000000000 ] - [ -0.0007668300000000, 0.0002774900000000, 0.0010811200000000 ] - [ 0.0008948900000000, 0.0001027400000000, -0.0011915100000000 ] - [ 0.0065885400000000, 0.0173175100000000, 0.0034291900000000 ] - [ -0.0015427100000000, -0.0005825600000000, 0.0010434300000000 ] - [ 0.0057711100000000, -0.0110182500000000, 0.0025440800000000 ] - [ -0.0016940700000000, 0.0005728600000000, 0.0008398100000000 ] - [ -0.0011449300000000, 0.0002263200000000, 0.0012644400000000 ] - [ 0.0005162100000000, 0.0000487200000000, -0.0010046600000000 ] - [ -0.0249197200000000, -0.0032690200000000, 0.0164011900000000 ] - [ 0.0071910800000000, -0.0015243700000000, -0.0079626300000000 ] - [ -0.0112808000000000, 0.0152603800000000, -0.0044919700000000 ] - [ -0.0122977200000000, -0.0101151000000000, -0.0041839400000000 ] - [ -0.0122897700000000, -0.0101274200000000, -0.0042017200000000 ] - [ -0.0112782400000000, 0.0152426300000000, -0.0044734100000000 ] - [ -0.0035654800000000, -0.0011045100000000, 0.0269833200000000 ] - [ -0.0035015000000000, -0.0010966100000000, 0.0270530900000000 ] - [ 0.0001715700000000, 0.0001535100000000, 0.0008544600000000 ] - [ 0.0001811600000000, 0.0001546200000000, 0.0008567800000000 ] - [ 0.2118636900000000, -0.0132422000000000, -0.2983157800000000 ] - [ -0.0083329100000000, -0.0001401100000000, 0.0026613700000000 ] - [ 0.0079681100000000, 0.0005356600000000, -0.0042764100000000 ] - [ -0.0052691000000000, -0.0002168200000000, 0.0020397900000000 ] - [ -0.0073224100000000, 0.0004437700000000, 0.0077975900000000 ] - [ 0.0059922800000000, -0.0000538800000000, -0.0027655500000000 ] - [ -0.0073203400000000, 0.0003951200000000, 0.0077996900000000 ] - [ 0.0059940100000000, -0.0000506700000000, -0.0027667900000000 ] - [ -0.0016513500000000, 0.0004717500000000, 0.0006442700000000 ] - [ 0.0012921400000000, -0.0000665900000000, -0.0007524700000000 ] - [ -0.0024234000000000, 0.0035304600000000, 0.0662036800000000 ] - [ 0.0040475900000000, -0.0000751000000000, -0.0048597200000000 ] - [ -0.0011363600000000, 0.0037396800000000, 0.0702628600000000 ] - [ 0.0042188800000000, -0.0001130000000000, -0.0042079400000000 ] - [ -0.0015101400000000, 0.0004381200000000, 0.0013059800000000 ] - [ 0.0014384800000000, -0.0001000500000000, -0.0000846800000000 ] - [ 0.0002484500000000, 0.0011610200000000, -0.0015675400000000 ] - [ -0.0013548900000000, -0.0001186100000000, 0.0004538900000000 ] - [ 0.0048821000000000, -0.0035866400000000, -0.0064156900000000 ] - [ -0.0050979400000000, 0.0035183800000000, -0.0024173000000000 ] - [ -0.0016488700000000, 0.0031882200000000, 0.0006491600000000 ] - [ 0.0034994400000000, -0.0038057200000000, 0.0003169900000000 ] - [ -0.0507162200000000, 0.0243540300000000, 0.0299115100000000 ] - [ 0.0049954900000000, -0.0013145600000000, 0.0011541400000000 ] - [ -0.0329343800000000, -0.0263884400000000, 0.0293236200000000 ] - [ 0.0060627800000000, 0.0013265000000000, 0.0005544000000000 ] - [ -0.0025543900000000, -0.0034604800000000, 0.0017727700000000 ] - [ 0.0042335100000000, 0.0025049900000000, 0.0001605400000000 ] - [ 0.0030340100000000, -0.0016270100000000, -0.0046076900000000 ] - [ -0.0026649100000000, -0.0002595200000000, 0.0034147100000000 ] - [ 0.0030243700000000, 0.0016862400000000, -0.0042923000000000 ] - [ -0.0025076800000000, -0.0000497200000000, 0.0044398100000000 ] - [ 0.0063934900000000, -0.0045009100000000, -0.0064918800000000 ] - [ -0.0035792900000000, 0.0026337100000000, -0.0024629100000000 ] - [ 0.0017565100000000, 0.0002805000000000, -0.0016124800000000 ] - [ 0.0001622700000000, -0.0010078200000000, 0.0004091500000000 ] - [ 0.0007484700000000, -0.0005414300000000, -0.0018634700000000 ] - [ -0.0012365700000000, 0.0008104200000000, -0.0001786000000000 ] - [ 0.0047845900000000, 0.0049511500000000, -0.0052314400000000 ] - [ -0.0039846900000000, -0.0029408000000000, -0.0036564400000000 ] - [ 0.0053803700000000, 0.0040764000000000, -0.0050402400000000 ] - [ -0.0033989200000000, -0.0037906600000000, -0.0034897000000000 ] - [ 0.0013445500000000, -0.0013851900000000, -0.0017016100000000 ] - [ -0.0006483700000000, -0.0000445500000000, -0.0000177100000000 ] - [ 0.0031643400000000, 0.0016999700000000, -0.0036528200000000 ] - [ -0.0023627300000000, -0.0000162900000000, 0.0050928100000000 ] - [ 0.0031743300000000, -0.0015813700000000, -0.0039707000000000 ] - [ -0.0025178400000000, -0.0002256300000000, 0.0040677400000000 ] - [ -0.0040645300000000, -0.0043508500000000, 0.0018226300000000 ] - [ 0.0027309700000000, 0.0016209600000000, 0.0002065100000000 ] - [ -0.0351985600000000, -0.0285649600000000, 0.0293975500000000 ] - [ 0.0045614000000000, 0.0004435900000000, 0.0005984600000000 ] - [ -0.0521602500000000, 0.0268996000000000, 0.0302192400000000 ] - [ 0.0055853000000000, -0.0004707300000000, 0.0013084700000000 ] - [ -0.0010564400000000, 0.0040324700000000, 0.0008137200000000 ] - [ 0.0041051400000000, -0.0029623400000000, 0.0004790400000000 ]- atom: 33 displacement: [ 0.0099999995337292, 0.0000000000000000, 0.0000030537544707 ] forces: - [ 0.0064638400000000, -0.0002426900000000, 0.0001696500000000 ] - [ -0.0017544900000000, -0.0004432400000000, 0.0001606200000000 ] - [ 0.0039138200000000, -0.0013770700000000, 0.0004934000000000 ] - [ -0.0017669800000000, 0.0006783700000000, 0.0001983400000000 ] - [ -0.0000287300000000, 0.0002211100000000, 0.0000250300000000 ] - [ 0.0002618300000000, 0.0000303200000000, -0.0000278000000000 ] - [ -0.0102419100000000, -0.0016331200000000, 0.0007611800000000 ] - [ 0.0142114600000000, -0.0021077700000000, -0.0003245700000000 ] - [ 0.0008845200000000, -0.0000316800000000, -0.0004100700000000 ] - [ 0.0004629200000000, -0.0001527400000000, 0.0000357600000000 ] - [ 0.0013459300000000, -0.0000110100000000, -0.0008444300000000 ] - [ 0.0005388400000000, -0.0000363900000000, 0.0003063900000000 ] - [ -0.0014102500000000, -0.0006609200000000, 0.0029249000000000 ] - [ -0.0013139300000000, -0.0006155300000000, -0.0030379900000000 ] - [ -0.0002786200000000, 0.0000727000000000, 0.0005404500000000 ] - [ -0.0001549600000000, 0.0000540700000000, -0.0005326200000000 ] - [ -0.0013843700000000, -0.0028864600000000, 0.0023318600000000 ] - [ -0.0033445500000000, 0.0043463700000000, -0.0018744500000000 ] - [ -0.0013943900000000, 0.0038213900000000, 0.0021070500000000 ] - [ -0.0032500800000000, -0.0025449000000000, -0.0016649400000000 ] - [ 0.0011688100000000, 0.0003062100000000, 0.0003614300000000 ] - [ -0.0009426100000000, 0.0000186300000000, -0.0001701600000000 ] - [ 0.0107412500000000, -0.0000091600000000, -0.0058236400000000 ] - [ -0.0031293700000000, -0.0003866900000000, -0.0015314600000000 ] - [ 0.0018172900000000, 0.0003049900000000, -0.0006504300000000 ] - [ -0.0016615800000000, 0.0000672300000000, 0.0004984600000000 ] - [ 0.0313843600000000, 0.0008267400000000, 0.0199818000000000 ] - [ -0.0042901900000000, -0.0002507000000000, 0.0019995100000000 ] - [ -0.0027111200000000, 0.0034925000000000, 0.0018767100000000 ] - [ -0.0004225400000000, -0.0027330700000000, -0.0032521000000000 ] - [ -0.0026554100000000, -0.0019883700000000, 0.0019278700000000 ] - [ -0.0002097200000000, 0.0029269800000000, -0.0032917700000000 ] - [ -0.0679161300000000, 0.0034169100000000, -0.0182213200000000 ] - [ 0.0031067500000000, 0.0000605100000000, -0.0001548200000000 ] - [ -0.0007559400000000, -0.0001081800000000, -0.0003659200000000 ] - [ 0.0004658600000000, -0.0000893300000000, -0.0004639300000000 ] - [ -0.0000984300000000, -0.0000168300000000, 0.0006770500000000 ] - [ 0.0002779200000000, -0.0000347300000000, 0.0002609600000000 ] - [ -0.0011229400000000, 0.0001283900000000, 0.0028761000000000 ] - [ 0.0011916900000000, 0.0001822000000000, -0.0022841700000000 ] - [ 0.0041888100000000, -0.0046914300000000, -0.0056024400000000 ] - [ 0.0009062900000000, 0.0025380900000000, 0.0026143400000000 ] - [ -0.0009141100000000, 0.0011439600000000, -0.0002683100000000 ] - [ -0.0002980500000000, -0.0002642500000000, 0.0005591700000000 ] - [ 0.0092484900000000, -0.0084598100000000, 0.0127523200000000 ] - [ 0.0023468900000000, 0.0010135900000000, -0.0025524400000000 ] - [ -0.0006837100000000, 0.0003351200000000, 0.0000755300000000 ] - [ 0.0005532500000000, -0.0012040600000000, -0.0003805500000000 ] - [ -0.0000256900000000, -0.0005660800000000, 0.0002603000000000 ] - [ 0.0014571700000000, 0.0009155500000000, -0.0002309200000000 ] - [ 0.0041571600000000, 0.0091176900000000, 0.0087180100000000 ] - [ 0.0030419200000000, -0.0004366400000000, -0.0019897800000000 ] - [ 0.0004648900000000, -0.0004430400000000, -0.0027456800000000 ] - [ 0.0001471800000000, -0.0001295300000000, 0.0021724800000000 ] - [ 0.0006644200000000, -0.0000214800000000, -0.0025358900000000 ] - [ 0.0001416600000000, -0.0001477500000000, 0.0017294400000000 ] - [ 0.0012457000000000, -0.0007510900000000, -0.0003501800000000 ] - [ 0.0003725300000000, 0.0000110500000000, 0.0004463300000000 ] - [ 0.0020423800000000, -0.0005676800000000, -0.0008822800000000 ] - [ -0.0004110700000000, -0.0014885700000000, 0.0041339900000000 ] - [ 0.0014564600000000, 0.0007778900000000, -0.0006116100000000 ] - [ -0.0020389600000000, 0.0016163600000000, 0.0036716000000000 ] - [ 0.0001457500000000, 0.0006603300000000, -0.0002727700000000 ] - [ -0.0010324300000000, -0.0003379800000000, 0.0003070800000000 ] - [ -0.0001204400000000, -0.0014344000000000, -0.0002307300000000 ] - [ 0.0007654700000000, 0.0001600100000000, 0.0004274900000000 ] - [ 0.0026907800000000, 0.0039389100000000, -0.0037424100000000 ] - [ 0.0019177400000000, -0.0018115400000000, 0.0022342000000000 ] - [ 0.0012720900000000, -0.0009721400000000, -0.0000460200000000 ] - [ 0.0002802100000000, 0.0029665400000000, 0.0006621800000000 ] - [ 0.0012712100000000, 0.0010283700000000, -0.0000440600000000 ] - [ 0.0002811700000000, -0.0036330300000000, 0.0009563200000000 ] - [ -0.0041670800000000, 0.0036637900000000, -0.0068080100000000 ] - [ 0.0012367700000000, -0.0001825500000000, 0.0001917100000000 ] - [ -0.0017065600000000, -0.0010880200000000, -0.0000658800000000 ] - [ 0.0003637500000000, 0.0001161700000000, 0.0001700600000000 ] - [ -0.0002551700000000, 0.0009791900000000, -0.0000865700000000 ] - [ 0.0015714900000000, -0.0006919600000000, 0.0003808600000000 ] - [ -0.0005099100000000, -0.0045831500000000, -0.0091030800000000 ] - [ 0.0019337100000000, 0.0003285200000000, 0.0004982500000000 ]- atom: 33 displacement: [ -0.0099999995337292, 0.0000000000000000, -0.0000030537544707 ] forces: - [ -0.0068460100000000, 0.0002699600000000, 0.0000031400000000 ] - [ 0.0013908400000000, 0.0005177800000000, 0.0000254500000000 ] - [ -0.0042934400000000, 0.0014814900000000, -0.0003105700000000 ] - [ 0.0014060000000000, -0.0006325400000000, -0.0000062200000000 ] - [ 0.0004051100000000, -0.0001604100000000, -0.0002165800000000 ] - [ 0.0001031600000000, 0.0000321900000000, -0.0001676000000000 ] - [ 0.0105907100000000, 0.0016978900000000, -0.0009531500000000 ] - [ -0.0150550600000000, 0.0023544200000000, 0.0000644500000000 ] - [ -0.0005042700000000, -0.0000451300000000, 0.0002375800000000 ] - [ -0.0000969500000000, 0.0000837800000000, -0.0002305800000000 ] - [ -0.0009680200000000, -0.0000401000000000, 0.0006710300000000 ] - [ -0.0001687000000000, -0.0000229500000000, -0.0005013900000000 ] - [ 0.0010376700000000, 0.0006068600000000, -0.0027250600000000 ] - [ 0.0009460700000000, 0.0005512500000000, 0.0032348500000000 ] - [ -0.0000791800000000, -0.0001371700000000, -0.0003465800000000 ] - [ -0.0002214300000000, -0.0001215500000000, 0.0007234300000000 ] - [ 0.0013420500000000, 0.0028782600000000, -0.0023680100000000 ] - [ 0.0033582700000000, -0.0043403600000000, 0.0018709200000000 ] - [ 0.0013628500000000, -0.0038239400000000, -0.0021426500000000 ] - [ 0.0032598500000000, 0.0025476700000000, 0.0016622300000000 ] - [ -0.0011754800000000, -0.0003042600000000, -0.0003564400000000 ] - [ 0.0009499000000000, -0.0000177400000000, 0.0001656400000000 ] - [ -0.0108207500000000, 0.0000156100000000, 0.0058345300000000 ] - [ 0.0031569000000000, 0.0003857100000000, 0.0015826500000000 ] - [ -0.0018171400000000, -0.0003123000000000, 0.0006561500000000 ] - [ 0.0016618500000000, -0.0000656100000000, -0.0005047000000000 ] - [ -0.0315593700000000, -0.0008064700000000, -0.0198424700000000 ] - [ 0.0043106600000000, 0.0002538600000000, -0.0020605900000000 ] - [ 0.0027221800000000, -0.0034906100000000, -0.0018691300000000 ] - [ 0.0003935500000000, 0.0027533600000000, 0.0032690800000000 ] - [ 0.0026675900000000, 0.0019868800000000, -0.0019204300000000 ] - [ 0.0001867500000000, -0.0029455600000000, 0.0033168400000000 ] - [ 0.0690627500000000, -0.0035655200000000, 0.0173548800000000 ] - [ -0.0032626500000000, -0.0000297500000000, -0.0005136800000000 ] - [ 0.0006132400000000, 0.0001398400000000, -0.0003138300000000 ] - [ -0.0006133800000000, 0.0001217200000000, -0.0002002600000000 ] - [ 0.0002433500000000, -0.0000168200000000, -0.0000094800000000 ] - [ -0.0001287100000000, 0.0000012300000000, 0.0004152800000000 ] - [ 0.0012554400000000, -0.0001599800000000, -0.0022488400000000 ] - [ -0.0010551600000000, -0.0002141400000000, 0.0030354900000000 ] - [ -0.0056968600000000, 0.0055609400000000, 0.0056136500000000 ] - [ -0.0024313400000000, -0.0016714600000000, -0.0025968800000000 ] - [ -0.0006079400000000, -0.0002450700000000, 0.0003182700000000 ] - [ -0.0012183000000000, 0.0011683700000000, -0.0005134800000000 ] - [ -0.0097332400000000, 0.0074895100000000, -0.0127595800000000 ] - [ -0.0029431000000000, -0.0018950000000000, 0.0024245600000000 ] - [ 0.0000965900000000, -0.0011965400000000, -0.0002424800000000 ] - [ -0.0011338700000000, 0.0003431100000000, 0.0002154800000000 ] - [ 0.0015374200000000, 0.0014696700000000, -0.0003162800000000 ] - [ 0.0000673800000000, -0.0000164400000000, 0.0001841800000000 ] - [ -0.0026496600000000, -0.0081464900000000, -0.0087111500000000 ] - [ -0.0015393900000000, 0.0013523100000000, 0.0019742600000000 ] - [ -0.0006028900000000, 0.0004103600000000, 0.0020624500000000 ] - [ -0.0002923200000000, 0.0000913700000000, -0.0028512600000000 ] - [ -0.0008062100000000, -0.0000145300000000, 0.0018566700000000 ] - [ -0.0002860000000000, 0.0001178300000000, -0.0024127600000000 ] - [ 0.0002676000000000, -0.0001476200000000, 0.0002992300000000 ] - [ 0.0011518000000000, -0.0009145900000000, -0.0004927300000000 ] - [ -0.0005327800000000, -0.0003266400000000, 0.0008251900000000 ] - [ 0.0019699300000000, 0.0005841600000000, -0.0041958100000000 ] - [ -0.0020437600000000, 0.0000793100000000, 0.0004372900000000 ] - [ 0.0014922600000000, -0.0007396700000000, -0.0038332500000000 ] - [ -0.0007339400000000, 0.0001968500000000, 0.0001056000000000 ] - [ 0.0004532800000000, 0.0012005000000000, -0.0004729400000000 ] - [ 0.0006954200000000, 0.0005738600000000, 0.0004060100000000 ] - [ -0.0001822400000000, -0.0010288600000000, -0.0002639400000000 ] - [ -0.0021209100000000, -0.0047906600000000, 0.0038921600000000 ] - [ -0.0013462600000000, 0.0009823800000000, -0.0021025400000000 ] - [ -0.0011282000000000, 0.0009994500000000, 0.0007133200000000 ] - [ -0.0001220100000000, -0.0029573100000000, 0.0000185100000000 ] - [ -0.0011291400000000, -0.0009903300000000, 0.0007146600000000 ] - [ -0.0001212800000000, 0.0036999100000000, -0.0002759400000000 ] - [ 0.0027082300000000, -0.0045297700000000, 0.0068082800000000 ] - [ -0.0027597500000000, -0.0007176900000000, -0.0001369200000000 ] - [ 0.0001948600000000, 0.0001893000000000, 0.0001171100000000 ] - [ -0.0018847200000000, -0.0010166000000000, -0.0001193400000000 ] - [ 0.0008417600000000, -0.0001135300000000, 0.0002535500000000 ] - [ -0.0009870400000000, 0.0015488500000000, -0.0002156000000000 ] - [ 0.0011467200000000, 0.0054401300000000, 0.0092814500000000 ] - [ -0.0013511000000000, 0.0005337600000000, -0.0003243700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011010300000000, 0.0028323200000000, -0.0006135300000000 ] - [ -0.0003420800000000, 0.0003128300000000, 0.0001982700000000 ] - [ -0.0014014800000000, -0.0105985000000000, 0.0006496300000000 ] - [ 0.0000464000000000, -0.0003098000000000, 0.0000816400000000 ] - [ 0.0004435200000000, -0.0016847200000000, -0.0001069400000000 ] - [ -0.0001565800000000, -0.0021207500000000, -0.0000844500000000 ] - [ -0.0009380100000000, 0.0042499200000000, -0.0001554800000000 ] - [ -0.0004783600000000, 0.0067397600000000, 0.0000486200000000 ] - [ 0.0007493400000000, -0.0010530500000000, 0.0013864800000000 ] - [ 0.0002533900000000, -0.0003698700000000, -0.0010044900000000 ] - [ 0.0001086000000000, -0.0010098000000000, -0.0016952300000000 ] - [ 0.0003038600000000, -0.0003937500000000, 0.0006762200000000 ] - [ -0.0002450500000000, 0.0033475500000000, -0.0002412700000000 ] - [ -0.0000323300000000, 0.0026055600000000, 0.0004636300000000 ] - [ -0.0002801800000000, -0.0016190800000000, 0.0000552300000000 ] - [ -0.0001771800000000, -0.0015072100000000, 0.0001133900000000 ] - [ -0.0044661800000000, -0.0022738400000000, 0.0009405300000000 ] - [ 0.0028070900000000, -0.0017962400000000, 0.0008768000000000 ] - [ 0.0028342700000000, -0.0034248900000000, -0.0006480000000000 ] - [ -0.0035064200000000, -0.0026004300000000, -0.0006830300000000 ] - [ -0.0000931800000000, -0.0036735400000000, -0.0003043100000000 ] - [ 0.0001230300000000, -0.0020384600000000, 0.0001797200000000 ] - [ -0.0003151000000000, 0.0110174400000000, -0.0007288800000000 ] - [ 0.0000011600000000, 0.0024077700000000, 0.0001227600000000 ] - [ -0.0003803900000000, -0.0049064200000000, 0.0002757800000000 ] - [ 0.0001143900000000, -0.0026575900000000, -0.0000259800000000 ] - [ 0.0006578600000000, 0.0281293100000000, 0.0047255700000000 ] - [ 0.0001892300000000, 0.0029936600000000, 0.0000138800000000 ] - [ 0.0024355800000000, -0.0010655300000000, -0.0003489900000000 ] - [ -0.0030548600000000, -0.0008965500000000, -0.0020882600000000 ] - [ -0.0027947700000000, -0.0022458500000000, 0.0000021700000000 ] - [ 0.0019905500000000, -0.0019812000000000, 0.0017010500000000 ] - [ 0.0033463600000000, -0.0478323300000000, -0.0045359600000000 ] - [ -0.0000282200000000, -0.0008841700000000, -0.0002740600000000 ] - [ -0.0001986900000000, 0.0029078400000000, -0.0003028300000000 ] - [ -0.0001789100000000, 0.0008309200000000, -0.0004243300000000 ] - [ 0.0000734100000000, 0.0012635800000000, 0.0001190500000000 ] - [ 0.0000558000000000, 0.0010286100000000, 0.0005860900000000 ] - [ 0.0002132700000000, -0.0024723900000000, 0.0008137500000000 ] - [ 0.0002666300000000, -0.0006685100000000, -0.0002473400000000 ] - [ -0.0039679600000000, -0.0002780200000000, 0.0034552800000000 ] - [ 0.0003113100000000, -0.0013691800000000, -0.0002033700000000 ] - [ -0.0008903000000000, 0.0024757800000000, -0.0001630500000000 ] - [ -0.0015260800000000, 0.0018656600000000, -0.0001642500000000 ] - [ -0.0080527900000000, -0.0020018700000000, -0.0070367700000000 ] - [ 0.0005356900000000, -0.0022227100000000, 0.0002826400000000 ] - [ -0.0004183200000000, 0.0019142000000000, 0.0001557200000000 ] - [ -0.0009886100000000, 0.0011314500000000, -0.0001300900000000 ] - [ -0.0001829500000000, 0.0033502400000000, -0.0019673900000000 ] - [ 0.0016824700000000, 0.0017283500000000, -0.0000386900000000 ] - [ 0.0101300000000000, 0.0047527400000000, 0.0097720700000000 ] - [ -0.0001452400000000, -0.0003266700000000, -0.0001430400000000 ] - [ 0.0003544800000000, 0.0002018100000000, -0.0005472800000000 ] - [ 0.0000370800000000, 0.0000792800000000, -0.0008140500000000 ] - [ -0.0000683300000000, 0.0011118700000000, -0.0003455000000000 ] - [ 0.0000592000000000, 0.0007447100000000, 0.0003126500000000 ] - [ 0.0001367800000000, 0.0005627500000000, -0.0000272600000000 ] - [ 0.0005168700000000, 0.0011654300000000, 0.0005273900000000 ] - [ 0.0018011600000000, -0.0016178000000000, 0.0001374300000000 ] - [ -0.0008970000000000, -0.0009211100000000, -0.0040144500000000 ] - [ -0.0012451000000000, -0.0005052300000000, -0.0004204800000000 ] - [ 0.0008066600000000, 0.0001434400000000, 0.0048268500000000 ] - [ 0.0001232600000000, 0.0014454200000000, 0.0000675800000000 ] - [ 0.0001095800000000, 0.0021701100000000, -0.0005551200000000 ] - [ -0.0009954000000000, 0.0017062800000000, 0.0020372400000000 ] - [ 0.0010926600000000, 0.0004498100000000, 0.0002869100000000 ] - [ 0.0048303600000000, 0.0018641700000000, -0.0038874300000000 ] - [ -0.0006900300000000, -0.0012144500000000, -0.0000544400000000 ] - [ -0.0009310500000000, 0.0004039300000000, 0.0005288900000000 ] - [ 0.0037189200000000, 0.0024132200000000, 0.0014822300000000 ] - [ 0.0010605200000000, 0.0003977300000000, -0.0000137500000000 ] - [ -0.0029035100000000, 0.0024254800000000, -0.0006676900000000 ] - [ 0.0030094100000000, 0.0016583300000000, -0.0123983500000000 ] - [ -0.0017228900000000, -0.0014645800000000, 0.0000742600000000 ] - [ -0.0004314400000000, 0.0016347000000000, 0.0003689100000000 ] - [ 0.0002549800000000, 0.0011599400000000, 0.0000934300000000 ] - [ 0.0003001900000000, 0.0022985000000000, -0.0002667600000000 ] - [ -0.0003369200000000, 0.0016837200000000, 0.0000017700000000 ] - [ -0.0044642000000000, 0.0011858900000000, 0.0098530300000000 ] - [ 0.0009397600000000, -0.0007859300000000, 0.0000780200000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013653000000000, -0.0034694100000000, 0.0007827600000000 ] - [ -0.0000289500000000, -0.0002582700000000, -0.0000127700000000 ] - [ 0.0010130300000000, 0.0106352000000000, -0.0004567600000000 ] - [ -0.0004194200000000, 0.0003718500000000, 0.0001116100000000 ] - [ -0.0000793500000000, 0.0017483700000000, -0.0000845500000000 ] - [ 0.0005352500000000, 0.0021882300000000, -0.0001076100000000 ] - [ 0.0013469700000000, -0.0041714900000000, -0.0000396200000000 ] - [ 0.0008865400000000, -0.0066950800000000, -0.0002421500000000 ] - [ -0.0003780000000000, 0.0009739400000000, -0.0015732700000000 ] - [ 0.0001173600000000, 0.0002912200000000, 0.0008197000000000 ] - [ 0.0002676500000000, 0.0009613500000000, 0.0015089600000000 ] - [ 0.0000694300000000, 0.0003410000000000, -0.0008642700000000 ] - [ -0.0001198900000000, -0.0034063600000000, 0.0004407600000000 ] - [ -0.0003369700000000, -0.0026686700000000, -0.0002732700000000 ] - [ -0.0000818600000000, 0.0015589400000000, 0.0001388200000000 ] - [ -0.0002053500000000, 0.0014437600000000, 0.0000744400000000 ] - [ 0.0044732800000000, 0.0022503900000000, -0.0009680300000000 ] - [ -0.0028077600000000, 0.0017650500000000, -0.0008868400000000 ] - [ -0.0028347600000000, 0.0034408900000000, 0.0006291800000000 ] - [ 0.0034990800000000, 0.0026124400000000, 0.0006741900000000 ] - [ 0.0000931800000000, 0.0036927100000000, 0.0003324000000000 ] - [ -0.0001190600000000, 0.0020451000000000, -0.0001901700000000 ] - [ 0.0003133600000000, -0.0110247800000000, 0.0008422900000000 ] - [ -0.0000069400000000, -0.0024151000000000, -0.0001143400000000 ] - [ 0.0003855300000000, 0.0049191700000000, -0.0002950700000000 ] - [ -0.0001119200000000, 0.0026617200000000, 0.0000236300000000 ] - [ -0.0007353000000000, -0.0282098000000000, -0.0051297200000000 ] - [ -0.0001965300000000, -0.0029935200000000, -0.0000304500000000 ] - [ -0.0024472800000000, 0.0010312900000000, 0.0003616300000000 ] - [ 0.0030584500000000, 0.0008747800000000, 0.0021199900000000 ] - [ 0.0027935200000000, 0.0022554300000000, 0.0000042800000000 ] - [ -0.0019878800000000, 0.0020069400000000, -0.0016849900000000 ] - [ -0.0036264600000000, 0.0486887200000000, 0.0039839200000000 ] - [ -0.0001145400000000, 0.0009217400000000, -0.0003873000000000 ] - [ 0.0000510800000000, -0.0028815100000000, -0.0003702200000000 ] - [ 0.0000361100000000, -0.0008007400000000, -0.0002297500000000 ] - [ 0.0000687900000000, -0.0013026700000000, 0.0005501800000000 ] - [ 0.0000885400000000, -0.0010650100000000, 0.0000757700000000 ] - [ -0.0000777800000000, 0.0024381100000000, -0.0001758800000000 ] - [ -0.0001327300000000, 0.0006341000000000, 0.0009622400000000 ] - [ 0.0024384600000000, 0.0012153900000000, -0.0034164500000000 ] - [ -0.0018282000000000, 0.0022742800000000, 0.0002529200000000 ] - [ -0.0006218900000000, -0.0015874800000000, 0.0002068200000000 ] - [ 0.0000113300000000, -0.0009777600000000, 0.0002088000000000 ] - [ 0.0074851300000000, 0.0011913600000000, 0.0068827400000000 ] - [ -0.0011250200000000, 0.0013791600000000, -0.0004516800000000 ] - [ -0.0001638200000000, -0.0027813100000000, -0.0003140900000000 ] - [ 0.0004011400000000, -0.0019938400000000, -0.0000362600000000 ] - [ 0.0017223400000000, -0.0024656300000000, 0.0019522600000000 ] - [ -0.0001701400000000, -0.0008339800000000, -0.0000096300000000 ] - [ -0.0085219900000000, -0.0038338200000000, -0.0097315200000000 ] - [ 0.0016552300000000, 0.0012096200000000, 0.0000915700000000 ] - [ -0.0004962900000000, -0.0002294500000000, -0.0001240400000000 ] - [ -0.0001817500000000, -0.0001083300000000, 0.0001420200000000 ] - [ -0.0000730500000000, -0.0011514300000000, -0.0003343600000000 ] - [ -0.0002024200000000, -0.0007827900000000, -0.0009770900000000 ] - [ 0.0013802600000000, -0.0014550800000000, -0.0000225500000000 ] - [ 0.0009963100000000, -0.0020639400000000, -0.0005808900000000 ] - [ -0.0002830100000000, 0.0007192300000000, -0.0001866200000000 ] - [ 0.0024296400000000, 0.0000004400000000, 0.0039676800000000 ] - [ 0.0006591500000000, 0.0013666900000000, 0.0002564300000000 ] - [ -0.0013795600000000, 0.0007489400000000, -0.0049987000000000 ] - [ -0.0007117100000000, -0.0005973600000000, -0.0002316700000000 ] - [ -0.0007019900000000, -0.0013214200000000, 0.0003849400000000 ] - [ 0.0016097800000000, -0.0025721400000000, -0.0019030200000000 ] - [ -0.0005079300000000, -0.0013059300000000, -0.0001260000000000 ] - [ -0.0042278200000000, -0.0027322200000000, 0.0040267000000000 ] - [ 0.0012784400000000, 0.0003488700000000, 0.0002235100000000 ] - [ 0.0010832700000000, -0.0003645700000000, 0.0001353100000000 ] - [ -0.0036166100000000, -0.0023950400000000, -0.0008222600000000 ] - [ -0.0009149000000000, -0.0003709100000000, 0.0006778900000000 ] - [ 0.0030158800000000, -0.0023827300000000, 0.0013315400000000 ] - [ -0.0045548400000000, -0.0025297600000000, 0.0125345600000000 ] - [ 0.0002068300000000, 0.0005753600000000, -0.0000268700000000 ] - [ -0.0010845000000000, -0.0025356200000000, -0.0003110700000000 ] - [ -0.0017703200000000, -0.0020600400000000, -0.0000437400000000 ] - [ 0.0002809300000000, -0.0014380000000000, 0.0004398300000000 ] - [ 0.0009211700000000, -0.0008223900000000, 0.0001617500000000 ] - [ 0.0050227200000000, -0.0003618600000000, -0.0096373100000000 ] - [ -0.0003434100000000, 0.0016354600000000, 0.0000888000000000 ]- atom: 33 displacement: [ -0.0057427265704966, 0.0000000000000000, 0.0081866410411421 ] forces: - [ -0.0034673900000000, -0.0013894600000000, 0.0075302000000000 ] - [ 0.0005696700000000, -0.0000271700000000, 0.0001635500000000 ] - [ -0.0020693500000000, 0.0018839200000000, 0.0046284400000000 ] - [ 0.0005000400000000, 0.0000628000000000, 0.0000718700000000 ] - [ 0.0004320600000000, -0.0001158600000000, 0.0003575700000000 ] - [ -0.0000002400000000, -0.0000283100000000, 0.0005124000000000 ] - [ 0.0068893500000000, 0.0009507300000000, 0.0038023600000000 ] - [ -0.0093573200000000, 0.0014250400000000, 0.0064643400000000 ] - [ -0.0014587200000000, 0.0019714200000000, -0.0024773500000000 ] - [ 0.0007483400000000, -0.0019948100000000, -0.0019575000000000 ] - [ -0.0011546300000000, -0.0018950400000000, -0.0023399300000000 ] - [ 0.0002010300000000, 0.0023867200000000, -0.0021419400000000 ] - [ 0.0057148200000000, 0.0008056400000000, -0.0055303500000000 ] - [ -0.0037798800000000, -0.0001944500000000, -0.0018805800000000 ] - [ 0.0003667300000000, -0.0000486000000000, -0.0006895900000000 ] - [ -0.0006650700000000, -0.0001091500000000, -0.0001914100000000 ] - [ 0.0071712000000000, 0.0050670800000000, 0.0006944800000000 ] - [ -0.0019348500000000, 0.0012022700000000, 0.0001384500000000 ] - [ 0.0058963500000000, -0.0066857400000000, 0.0007192300000000 ] - [ -0.0027627100000000, -0.0007246400000000, 0.0000442800000000 ] - [ -0.0003420400000000, -0.0002461600000000, 0.0000318400000000 ] - [ 0.0002963500000000, 0.0000255600000000, -0.0003262000000000 ] - [ -0.0086554600000000, -0.0005593700000000, 0.0321195600000000 ] - [ 0.0014009000000000, 0.0004176100000000, -0.0019095800000000 ] - [ -0.0014207800000000, -0.0002745400000000, 0.0011020800000000 ] - [ 0.0009826000000000, -0.0000661000000000, -0.0006939700000000 ] - [ -0.0035243900000000, 0.0031797300000000, 0.0683458300000000 ] - [ 0.0006528800000000, -0.0005678300000000, -0.0069604900000000 ] - [ 0.0054697800000000, -0.0060775700000000, -0.0023043200000000 ] - [ -0.0058354600000000, -0.0029539500000000, 0.0023641400000000 ] - [ 0.0063153500000000, 0.0038341900000000, -0.0020297400000000 ] - [ -0.0042631100000000, 0.0033607100000000, 0.0025580400000000 ] - [ 0.0240999500000000, -0.0056774400000000, -0.1722979900000000 ] - [ -0.0017594700000000, 0.0000433000000000, -0.0000020700000000 ] - [ 0.0002919800000000, 0.0001198400000000, -0.0013602600000000 ] - [ -0.0004977600000000, 0.0000017000000000, -0.0005867900000000 ] - [ 0.0004596200000000, -0.0001997800000000, 0.0005767300000000 ] - [ -0.0000989700000000, 0.0001972600000000, 0.0012295100000000 ] - [ 0.0028651400000000, 0.0003026400000000, 0.0063570300000000 ] - [ -0.0027280800000000, -0.0006242000000000, 0.0197252300000000 ] - [ -0.0126547900000000, 0.0099213500000000, 0.0044275600000000 ] - [ 0.0002228400000000, -0.0009424700000000, -0.0013208000000000 ] - [ -0.0010039000000000, -0.0009350400000000, 0.0001059900000000 ] - [ -0.0006424500000000, 0.0006517400000000, -0.0002396900000000 ] - [ 0.0058364600000000, -0.0024396500000000, -0.0032848500000000 ] - [ -0.0040710900000000, 0.0005449700000000, 0.0019110700000000 ] - [ 0.0001530000000000, -0.0001847400000000, -0.0003996200000000 ] - [ -0.0015912000000000, 0.0007140800000000, -0.0000139300000000 ] - [ 0.0010097400000000, 0.0004968000000000, -0.0009898600000000 ] - [ -0.0005760600000000, -0.0002432500000000, 0.0001028400000000 ] - [ 0.0073930600000000, 0.0042291000000000, -0.0018686000000000 ] - [ -0.0022652700000000, -0.0007375300000000, 0.0018814600000000 ] - [ -0.0023577400000000, 0.0003879600000000, 0.0035189000000000 ] - [ 0.0018430200000000, 0.0004337100000000, 0.0007658200000000 ] - [ -0.0023008900000000, -0.0000079900000000, 0.0031756300000000 ] - [ 0.0014890200000000, -0.0004735300000000, 0.0007369800000000 ] - [ 0.0000902200000000, -0.0002275800000000, 0.0004347600000000 ] - [ 0.0013413000000000, 0.0006378300000000, -0.0002638300000000 ] - [ -0.0013359100000000, -0.0000640700000000, 0.0015168300000000 ] - [ 0.0087960800000000, -0.0067230200000000, 0.0025427400000000 ] - [ -0.0028468700000000, 0.0001762600000000, 0.0013948200000000 ] - [ 0.0069945900000000, 0.0086799200000000, 0.0043200600000000 ] - [ -0.0009459000000000, 0.0003759300000000, 0.0004074400000000 ] - [ 0.0002820200000000, -0.0004168700000000, -0.0004076800000000 ] - [ 0.0003479900000000, 0.0011080200000000, 0.0000512300000000 ] - [ 0.0005109900000000, -0.0005219800000000, 0.0001260600000000 ] - [ -0.0083346500000000, -0.0105275200000000, 0.0027128400000000 ] - [ 0.0009956700000000, 0.0004459700000000, -0.0009375600000000 ] - [ -0.0009200800000000, 0.0008670700000000, -0.0010301900000000 ] - [ 0.0004855000000000, -0.0008510300000000, -0.0025935100000000 ] - [ -0.0009197900000000, -0.0007176900000000, -0.0010313100000000 ] - [ 0.0002415300000000, 0.0011737500000000, -0.0027643300000000 ] - [ -0.0053297400000000, -0.0141578600000000, 0.0152091800000000 ] - [ 0.0002145100000000, 0.0004145400000000, 0.0012768300000000 ] - [ -0.0002142400000000, 0.0009061200000000, -0.0001649900000000 ] - [ -0.0002745100000000, -0.0003650800000000, 0.0004077800000000 ] - [ 0.0003883600000000, -0.0008485000000000, -0.0000426500000000 ] - [ 0.0005014800000000, 0.0003314500000000, 0.0002264000000000 ] - [ -0.0078242400000000, 0.0126398100000000, 0.0151843300000000 ] - [ 0.0017235000000000, -0.0005289600000000, 0.0010587800000000 ]- atom: 33 displacement: [ 0.0057427265704966, 0.0000000000000000, -0.0081866410411421 ] forces: - [ 0.0031117700000000, 0.0014007200000000, -0.0073808000000000 ] - [ -0.0009433600000000, 0.0000927900000000, 0.0000242000000000 ] - [ 0.0017088000000000, -0.0017464400000000, -0.0044701800000000 ] - [ -0.0008733400000000, -0.0000049400000000, 0.0001244500000000 ] - [ -0.0000547000000000, 0.0001775100000000, -0.0005553400000000 ] - [ 0.0003629900000000, 0.0000910000000000, -0.0007043000000000 ] - [ -0.0064717000000000, -0.0008718900000000, -0.0040561100000000 ] - [ 0.0093839000000000, -0.0013026400000000, -0.0067185500000000 ] - [ 0.0018100100000000, -0.0020417700000000, 0.0022955000000000 ] - [ -0.0003782600000000, 0.0019456600000000, 0.0017761400000000 ] - [ 0.0015042600000000, 0.0018387700000000, 0.0021621900000000 ] - [ 0.0001819800000000, -0.0024795100000000, 0.0019665600000000 ] - [ -0.0060950500000000, -0.0008560700000000, 0.0057278900000000 ] - [ 0.0034492800000000, 0.0001359300000000, 0.0020988300000000 ] - [ -0.0007260100000000, -0.0000203200000000, 0.0008838800000000 ] - [ 0.0002896000000000, 0.0000409100000000, 0.0003835300000000 ] - [ -0.0071682700000000, -0.0050565900000000, -0.0006744800000000 ] - [ 0.0019963300000000, -0.0012412600000000, -0.0001354000000000 ] - [ -0.0059027500000000, 0.0066552500000000, -0.0006989900000000 ] - [ 0.0028081600000000, 0.0007480000000000, -0.0000478200000000 ] - [ 0.0003407200000000, 0.0002466200000000, -0.0000292200000000 ] - [ -0.0002995600000000, -0.0000228000000000, 0.0003102900000000 ] - [ 0.0090212200000000, 0.0007136000000000, -0.0348997700000000 ] - [ -0.0014198500000000, -0.0004237900000000, 0.0019249700000000 ] - [ 0.0014036500000000, 0.0002661500000000, -0.0010862600000000 ] - [ -0.0009726000000000, 0.0000684100000000, 0.0006898300000000 ] - [ 0.0047418200000000, -0.0029403200000000, -0.0648149300000000 ] - [ -0.0006277500000000, 0.0005769200000000, 0.0070126900000000 ] - [ -0.0054913000000000, 0.0061348700000000, 0.0022939200000000 ] - [ 0.0058504900000000, 0.0029630800000000, -0.0023882700000000 ] - [ -0.0063521400000000, -0.0038702400000000, 0.0020202900000000 ] - [ 0.0042721300000000, -0.0033789200000000, -0.0025743000000000 ] - [ -0.0255001300000000, 0.0052928500000000, 0.1711084000000000 ] - [ 0.0016160800000000, -0.0000084000000000, -0.0006721800000000 ] - [ -0.0004350400000000, -0.0000886900000000, 0.0006804000000000 ] - [ 0.0003502600000000, 0.0000291600000000, -0.0000790400000000 ] - [ -0.0003100200000000, 0.0001642300000000, 0.0000895000000000 ] - [ 0.0002436700000000, -0.0002318500000000, -0.0005564300000000 ] - [ -0.0027121300000000, -0.0003314500000000, -0.0057254400000000 ] - [ 0.0029122800000000, 0.0006054900000000, -0.0192857900000000 ] - [ 0.0112683000000000, -0.0091396300000000, -0.0043899500000000 ] - [ -0.0017376600000000, 0.0018461000000000, 0.0013799600000000 ] - [ -0.0005239500000000, 0.0018505500000000, -0.0000490700000000 ] - [ -0.0008702900000000, 0.0002437700000000, 0.0002904200000000 ] - [ -0.0064905700000000, 0.0016233200000000, 0.0029926800000000 ] - [ 0.0035043000000000, -0.0014128600000000, -0.0021099800000000 ] - [ -0.0007387700000000, -0.0006835100000000, 0.0002314500000000 ] - [ 0.0010031100000000, -0.0015678500000000, -0.0001585600000000 ] - [ 0.0005093600000000, 0.0004186200000000, 0.0009261900000000 ] - [ 0.0020919700000000, 0.0011376100000000, -0.0001561200000000 ] - [ -0.0059171500000000, -0.0033844100000000, 0.0017021400000000 ] - [ 0.0037924600000000, 0.0016487900000000, -0.0019635400000000 ] - [ 0.0022123200000000, -0.0004376500000000, -0.0042096700000000 ] - [ -0.0019982700000000, -0.0004653400000000, -0.0014612600000000 ] - [ 0.0021603200000000, -0.0000097800000000, -0.0038614500000000 ] - [ -0.0016406200000000, 0.0004423600000000, -0.0014266000000000 ] - [ 0.0014295800000000, -0.0006774400000000, -0.0004815100000000 ] - [ 0.0001791600000000, -0.0015493800000000, 0.0002206600000000 ] - [ 0.0028710900000000, -0.0008355400000000, -0.0015633300000000 ] - [ -0.0073436500000000, 0.0058743100000000, -0.0025697900000000 ] - [ 0.0022887700000000, 0.0006863300000000, -0.0015603800000000 ] - [ -0.0076518400000000, -0.0078904900000000, -0.0044687200000000 ] - [ 0.0003670500000000, 0.0004840900000000, -0.0005726500000000 ] - [ -0.0008670900000000, 0.0012819700000000, 0.0002471800000000 ] - [ 0.0002150000000000, -0.0019811700000000, 0.0001372800000000 ] - [ 0.0000793400000000, -0.0003386800000000, 0.0000434700000000 ] - [ 0.0089931400000000, 0.0097807800000000, -0.0025369300000000 ] - [ -0.0004171100000000, -0.0013004600000000, 0.0011069400000000 ] - [ 0.0010672100000000, -0.0008423700000000, 0.0017259200000000 ] - [ -0.0003093400000000, 0.0009043800000000, 0.0032754400000000 ] - [ 0.0010678500000000, 0.0007535800000000, 0.0017246000000000 ] - [ -0.0000710700000000, -0.0011602600000000, 0.0034434200000000 ] - [ 0.0037661500000000, 0.0130330700000000, -0.0149715200000000 ] - [ -0.0017628200000000, -0.0013302900000000, -0.0012391100000000 ] - [ -0.0012891100000000, -0.0018003000000000, 0.0002119300000000 ] - [ -0.0012567000000000, -0.0005396900000000, -0.0003604400000000 ] - [ 0.0002023900000000, 0.0017021500000000, 0.0002033500000000 ] - [ 0.0000673600000000, 0.0005368700000000, -0.0000624300000000 ] - [ 0.0082927300000000, -0.0115722500000000, -0.0148089800000000 ] - [ -0.0011684100000000, 0.0014006700000000, -0.0009008900000000 ]- atom: 41 displacement: [ 0.0099999995337292, 0.0000000000000000, 0.0000030537544707 ] forces: - [ 0.0022636300000000, -0.0048485000000000, 0.0048334500000000 ] - [ -0.0040920000000000, 0.0005596900000000, -0.0021087000000000 ] - [ 0.0002408800000000, 0.0016123100000000, 0.0012553500000000 ] - [ -0.0008286900000000, 0.0001146300000000, -0.0002071700000000 ] - [ 0.0014795300000000, 0.0023397700000000, -0.0003494900000000 ] - [ -0.0004570400000000, 0.0001254900000000, 0.0002646000000000 ] - [ 0.0086668100000000, 0.0013382600000000, 0.0032423100000000 ] - [ -0.0028097100000000, -0.0001704800000000, 0.0011565500000000 ] - [ -0.0023209700000000, 0.0017399900000000, 0.0028856300000000 ] - [ 0.0012144600000000, -0.0040869400000000, -0.0049760700000000 ] - [ -0.0004276200000000, -0.0002504200000000, 0.0003585300000000 ] - [ 0.0005687000000000, 0.0017679100000000, -0.0015849400000000 ] - [ 0.0038983000000000, -0.0037239400000000, 0.0046516000000000 ] - [ -0.0025100300000000, -0.0003102900000000, -0.0019036700000000 ] - [ 0.0003380700000000, 0.0013143100000000, 0.0005223300000000 ] - [ -0.0004970800000000, 0.0003584100000000, -0.0003735600000000 ] - [ -0.0014573500000000, -0.0003879200000000, 0.0046412700000000 ] - [ 0.0021078200000000, -0.0010353200000000, -0.0064584900000000 ] - [ -0.0000373900000000, 0.0006028000000000, 0.0008090400000000 ] - [ 0.0002590000000000, 0.0000066500000000, -0.0013459900000000 ] - [ 0.0013234400000000, 0.0005063200000000, -0.0000660500000000 ] - [ -0.0019757200000000, 0.0016859800000000, -0.0000912800000000 ] - [ 0.0255679200000000, -0.0130399600000000, 0.0016230500000000 ] - [ -0.0080150200000000, -0.0078267100000000, -0.0012401600000000 ] - [ -0.0001058100000000, 0.0006250200000000, 0.0011544800000000 ] - [ -0.0003629300000000, 0.0013768900000000, -0.0009874400000000 ] - [ 0.0017784400000000, -0.0000063400000000, 0.0081300900000000 ] - [ -0.0014837200000000, -0.0014413600000000, -0.0063450800000000 ] - [ 0.0496019700000000, -0.0320886300000000, -0.0074679900000000 ] - [ -0.0081191400000000, -0.0045720000000000, 0.0007763300000000 ] - [ 0.0052789500000000, 0.0002868300000000, -0.0003432300000000 ] - [ -0.0042249900000000, 0.0047052700000000, 0.0012852200000000 ] - [ 0.0048496000000000, -0.0031709600000000, -0.0114312900000000 ] - [ 0.0015840900000000, 0.0010917200000000, 0.0020335900000000 ] - [ -0.0002289500000000, -0.0001131300000000, -0.0007506000000000 ] - [ 0.0003790800000000, -0.0007480500000000, 0.0001258700000000 ] - [ 0.0005650000000000, -0.0006432700000000, -0.0001353900000000 ] - [ -0.0003072400000000, -0.0002572700000000, 0.0007834500000000 ] - [ 0.0013663700000000, 0.0010255200000000, -0.0013294500000000 ] - [ -0.0010912700000000, -0.0016868700000000, 0.0093479100000000 ] - [ -0.1234926700000000, 0.0827219400000000, 0.0018573500000000 ] - [ 0.0042543200000000, 0.0003365300000000, 0.0000589700000000 ] - [ -0.0015456900000000, -0.0006228700000000, -0.0002135800000000 ] - [ 0.0002420700000000, -0.0002379500000000, 0.0000244900000000 ] - [ -0.0029365300000000, 0.0001973300000000, -0.0006931400000000 ] - [ -0.0004653500000000, 0.0007119900000000, 0.0001540900000000 ] - [ -0.0004332800000000, -0.0008997000000000, 0.0000815800000000 ] - [ 0.0000246400000000, -0.0010044300000000, -0.0000996000000000 ] - [ -0.0006416000000000, 0.0007323700000000, -0.0008908200000000 ] - [ 0.0008688100000000, -0.0000828600000000, 0.0000152100000000 ] - [ -0.0006414500000000, 0.0001957800000000, -0.0005759700000000 ] - [ 0.0008650000000000, 0.0002926700000000, 0.0009228900000000 ] - [ -0.0035568600000000, -0.0037733800000000, -0.0082765500000000 ] - [ 0.0019123700000000, 0.0009395500000000, 0.0022558000000000 ] - [ -0.0010273400000000, -0.0003442600000000, -0.0003512500000000 ] - [ 0.0010424800000000, -0.0010258900000000, 0.0010388100000000 ] - [ 0.0026366200000000, -0.0056240200000000, -0.0010507800000000 ] - [ 0.0012189200000000, 0.0011220100000000, 0.0001613500000000 ] - [ 0.0004280000000000, 0.0033111800000000, -0.0003678600000000 ] - [ 0.0130409100000000, -0.0108673000000000, 0.0014035500000000 ] - [ 0.0218854900000000, -0.0021176200000000, -0.0062912300000000 ] - [ 0.0127992600000000, 0.0066310100000000, 0.0022724600000000 ] - [ -0.0004013000000000, 0.0003810600000000, -0.0002159600000000 ] - [ -0.0008200100000000, -0.0014230100000000, -0.0000527200000000 ] - [ -0.0061588000000000, 0.0023613700000000, 0.0004104300000000 ] - [ 0.0019930900000000, -0.0006035300000000, 0.0001121800000000 ] - [ -0.0057169000000000, -0.0068041100000000, -0.0004797700000000 ] - [ 0.0040317700000000, 0.0011789000000000, -0.0001155700000000 ] - [ 0.0034777300000000, -0.0093456500000000, 0.0109007200000000 ] - [ 0.0023675400000000, 0.0009143100000000, -0.0017377800000000 ] - [ -0.0006993600000000, 0.0009710700000000, 0.0000986700000000 ] - [ 0.0007723500000000, -0.0009011100000000, -0.0007937900000000 ] - [ 0.0003325600000000, 0.0006480200000000, -0.0028132500000000 ] - [ 0.0000894600000000, 0.0006282400000000, 0.0021003200000000 ] - [ -0.0009058100000000, -0.0008826900000000, -0.0003655700000000 ] - [ -0.0008773200000000, -0.0011595500000000, 0.0005046600000000 ] - [ 0.0006623300000000, 0.0000105100000000, -0.0008708700000000 ] - [ 0.0006792300000000, -0.0003044500000000, 0.0016031100000000 ] - [ 0.0013793600000000, 0.0004022100000000, -0.0022635900000000 ] - [ 0.0013366300000000, 0.0005609200000000, 0.0021583600000000 ]- atom: 41 displacement: [ -0.0099999995337292, 0.0000000000000000, -0.0000030537544707 ] forces: - [ -0.0028033000000000, 0.0048574700000000, -0.0045431000000000 ] - [ 0.0037240100000000, -0.0004921700000000, 0.0022812600000000 ] - [ -0.0006275100000000, -0.0015616500000000, -0.0010697500000000 ] - [ 0.0004625900000000, -0.0000616000000000, 0.0003991900000000 ] - [ -0.0010961500000000, -0.0022913400000000, 0.0001715900000000 ] - [ 0.0008255800000000, -0.0000643300000000, -0.0004592700000000 ] - [ -0.0082445000000000, -0.0011253000000000, -0.0032763400000000 ] - [ 0.0031989500000000, 0.0002337100000000, -0.0013648900000000 ] - [ 0.0026956200000000, -0.0017935200000000, -0.0030618200000000 ] - [ -0.0008972700000000, 0.0040315100000000, 0.0047799300000000 ] - [ 0.0008048800000000, 0.0001942800000000, -0.0005438400000000 ] - [ -0.0002059500000000, -0.0018402900000000, 0.0014057000000000 ] - [ -0.0041920700000000, 0.0037147500000000, -0.0045428000000000 ] - [ 0.0021559400000000, 0.0002487900000000, 0.0021197800000000 ] - [ -0.0006940400000000, -0.0013877600000000, -0.0003343200000000 ] - [ 0.0001155100000000, -0.0004227400000000, 0.0005644800000000 ] - [ 0.0014741000000000, 0.0003871800000000, -0.0047024700000000 ] - [ -0.0020960300000000, 0.0010318100000000, 0.0064833800000000 ] - [ 0.0000334300000000, -0.0006173500000000, -0.0008299100000000 ] - [ -0.0002684700000000, -0.0000068500000000, 0.0013518300000000 ] - [ -0.0013738200000000, -0.0005346900000000, 0.0000695300000000 ] - [ 0.0019877200000000, -0.0016799300000000, 0.0000756400000000 ] - [ -0.0270367400000000, 0.0143927800000000, -0.0019254100000000 ] - [ 0.0080127800000000, 0.0077792500000000, 0.0012502400000000 ] - [ 0.0001094700000000, -0.0006281800000000, -0.0011446300000000 ] - [ 0.0003620400000000, -0.0013801500000000, 0.0009795500000000 ] - [ -0.0018032700000000, 0.0000167100000000, -0.0081570200000000 ] - [ 0.0014913200000000, 0.0014455600000000, 0.0063468300000000 ] - [ -0.0483964500000000, 0.0297707300000000, 0.0069975800000000 ] - [ 0.0081492300000000, 0.0046281300000000, -0.0007919100000000 ] - [ -0.0052686600000000, -0.0002890600000000, 0.0003417700000000 ] - [ 0.0042348800000000, -0.0047424000000000, -0.0012893800000000 ] - [ -0.0050264900000000, 0.0032273400000000, 0.0108544400000000 ] - [ -0.0017427500000000, -0.0010535900000000, -0.0027015600000000 ] - [ 0.0000895900000000, 0.0001490400000000, 0.0000542100000000 ] - [ -0.0005297000000000, 0.0007805500000000, -0.0007973300000000 ] - [ -0.0004213800000000, 0.0006067400000000, 0.0008133500000000 ] - [ 0.0004600300000000, 0.0002280500000000, -0.0000908100000000 ] - [ -0.0012209600000000, -0.0010511200000000, 0.0019997200000000 ] - [ 0.0012784800000000, 0.0016493800000000, -0.0086996600000000 ] - [ 0.1222288700000000, -0.0810035800000000, -0.0011831800000000 ] - [ -0.0057882400000000, 0.0005699800000000, 0.0000021700000000 ] - [ 0.0000165300000000, 0.0015375700000000, 0.0002642300000000 ] - [ -0.0017646700000000, 0.0011454600000000, 0.0000255400000000 ] - [ 0.0023757200000000, -0.0010706400000000, 0.0004918900000000 ] - [ -0.0001101600000000, -0.0015829700000000, -0.0003168000000000 ] - [ -0.0001473600000000, 0.0000378900000000, -0.0002521400000000 ] - [ -0.0006081300000000, 0.0001466700000000, -0.0000671600000000 ] - [ 0.0021735400000000, 0.0001704600000000, 0.0008366400000000 ] - [ 0.0006557200000000, 0.0009858900000000, -0.0000597300000000 ] - [ 0.0021726000000000, 0.0007157100000000, 0.0005254300000000 ] - [ 0.0006528500000000, 0.0006126900000000, -0.0009756300000000 ] - [ 0.0033282900000000, 0.0037908500000000, 0.0076452700000000 ] - [ -0.0020687700000000, -0.0009833800000000, -0.0029607100000000 ] - [ 0.0008837700000000, 0.0003144800000000, -0.0003309500000000 ] - [ -0.0011944000000000, 0.0010057700000000, -0.0017377800000000 ] - [ -0.0011492000000000, 0.0047412900000000, 0.0010045100000000 ] - [ 0.0003203100000000, -0.0020509100000000, -0.0002062400000000 ] - [ 0.0010776900000000, -0.0042144700000000, 0.0003161500000000 ] - [ -0.0116394400000000, 0.0100585600000000, -0.0014688000000000 ] - [ -0.0220851800000000, 0.0029305400000000, 0.0059970500000000 ] - [ -0.0135248000000000, -0.0058435500000000, -0.0024678900000000 ] - [ -0.0001839100000000, 0.0004799300000000, 0.0000508500000000 ] - [ 0.0002595300000000, 0.0023116500000000, -0.0001123900000000 ] - [ 0.0067431600000000, -0.0031150200000000, -0.0002419900000000 ] - [ -0.0014128900000000, -0.0002680500000000, 0.0000575600000000 ] - [ 0.0063652200000000, 0.0059218400000000, 0.0006465600000000 ] - [ -0.0034676200000000, -0.0020360500000000, 0.0002891100000000 ] - [ -0.0033388500000000, 0.0093058500000000, -0.0101314700000000 ] - [ -0.0022205300000000, -0.0008921600000000, 0.0024498400000000 ] - [ 0.0008483300000000, -0.0009440400000000, 0.0005809700000000 ] - [ -0.0006262800000000, 0.0009446000000000, 0.0014914700000000 ] - [ -0.0018682600000000, -0.0015623900000000, 0.0028695300000000 ] - [ -0.0016147200000000, -0.0015359200000000, -0.0020566900000000 ] - [ -0.0006114700000000, -0.0000168500000000, 0.0004179800000000 ] - [ -0.0006426400000000, 0.0002583100000000, -0.0004547100000000 ] - [ -0.0000911700000000, 0.0008568800000000, 0.0010435300000000 ] - [ -0.0000961900000000, 0.0011656900000000, -0.0014393500000000 ] - [ -0.0008101900000000, 0.0004633200000000, 0.0024471100000000 ] - [ -0.0007576600000000, 0.0002983600000000, -0.0020035500000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0039404100000000, 0.0068368000000000, 0.0031366100000000 ] - [ 0.0022922400000000, 0.0015805200000000, 0.0006469600000000 ] - [ 0.0007656600000000, -0.0033227700000000, -0.0013352900000000 ] - [ -0.0006126600000000, -0.0014419400000000, -0.0000060400000000 ] - [ 0.0011425800000000, -0.0046718500000000, 0.0017271900000000 ] - [ -0.0000854400000000, -0.0011525800000000, -0.0002121000000000 ] - [ 0.0004821600000000, 0.0092508800000000, 0.0019014300000000 ] - [ 0.0018139500000000, 0.0012997100000000, -0.0004945400000000 ] - [ 0.0017583900000000, 0.0004759600000000, -0.0009902200000000 ] - [ -0.0041668500000000, 0.0014152000000000, -0.0035616400000000 ] - [ 0.0000023100000000, -0.0011446500000000, 0.0000391900000000 ] - [ 0.0006476800000000, -0.0029560900000000, 0.0014878300000000 ] - [ -0.0041261500000000, 0.0041020500000000, 0.0051151500000000 ] - [ 0.0011078200000000, 0.0018953000000000, 0.0003998200000000 ] - [ 0.0002954100000000, -0.0033888500000000, -0.0009809000000000 ] - [ -0.0004642500000000, -0.0014562600000000, 0.0002376900000000 ] - [ 0.0010105600000000, 0.0021440400000000, -0.0047045600000000 ] - [ -0.0012892000000000, 0.0033630900000000, 0.0062137800000000 ] - [ -0.0000129000000000, -0.0023372900000000, 0.0003110500000000 ] - [ 0.0000322100000000, -0.0033414900000000, -0.0009605100000000 ] - [ -0.0051516100000000, -0.0092439900000000, -0.0012774400000000 ] - [ 0.0016640400000000, -0.0030818700000000, 0.0000002400000000 ] - [ -0.0120648000000000, 0.0215096200000000, -0.0018087300000000 ] - [ -0.0006077000000000, 0.0050517000000000, 0.0007948400000000 ] - [ 0.0000543400000000, -0.0033155600000000, 0.0009127400000000 ] - [ 0.0001768500000000, -0.0031447700000000, -0.0005619500000000 ] - [ -0.0003404900000000, 0.0030848600000000, -0.0051764200000000 ] - [ -0.0003574800000000, 0.0036298800000000, 0.0035078000000000 ] - [ -0.0314831500000000, 0.0727040300000000, 0.0098376400000000 ] - [ 0.0004764300000000, 0.0027720000000000, -0.0007396400000000 ] - [ -0.0046302400000000, -0.0090723400000000, 0.0015444900000000 ] - [ 0.0021910400000000, -0.0056753600000000, -0.0009885300000000 ] - [ -0.0051948400000000, -0.0007529700000000, 0.0077130800000000 ] - [ 0.0020418500000000, -0.0018114100000000, -0.0005647000000000 ] - [ 0.0006257000000000, 0.0020429400000000, -0.0015419900000000 ] - [ -0.0007810100000000, 0.0014324900000000, -0.0005836400000000 ] - [ -0.0002336900000000, 0.0009973600000000, 0.0003968200000000 ] - [ 0.0005286200000000, 0.0016024500000000, 0.0019848000000000 ] - [ -0.0000542000000000, -0.0011829100000000, 0.0007196400000000 ] - [ -0.0009597500000000, -0.0004870400000000, -0.0080913900000000 ] - [ 0.0799378200000000, -0.1503057700000000, -0.0194273600000000 ] - [ -0.0008719900000000, -0.0014456000000000, -0.0000242500000000 ] - [ -0.0018359300000000, 0.0062900500000000, 0.0000996500000000 ] - [ -0.0014495200000000, 0.0020513500000000, 0.0000547900000000 ] - [ 0.0002632200000000, -0.0043930500000000, 0.0010012200000000 ] - [ 0.0007359400000000, -0.0033482300000000, -0.0002061300000000 ] - [ -0.0007146800000000, 0.0017588300000000, -0.0004246000000000 ] - [ -0.0008714700000000, 0.0012943700000000, -0.0000166600000000 ] - [ 0.0010155400000000, 0.0013195700000000, -0.0014834800000000 ] - [ 0.0009188500000000, 0.0010805800000000, 0.0006122900000000 ] - [ 0.0004731300000000, 0.0013110000000000, 0.0016227200000000 ] - [ 0.0012903200000000, 0.0010742200000000, -0.0007802700000000 ] - [ -0.0041629000000000, 0.0021061800000000, 0.0133424200000000 ] - [ -0.0003334500000000, -0.0010287600000000, -0.0015823400000000 ] - [ 0.0005752000000000, 0.0020721900000000, -0.0015451600000000 ] - [ -0.0006362400000000, 0.0015973400000000, -0.0008405000000000 ] - [ -0.0044260400000000, 0.0046819900000000, 0.0013405600000000 ] - [ 0.0023365200000000, -0.0006531400000000, 0.0003252200000000 ] - [ 0.0045327200000000, 0.0009243400000000, -0.0010547400000000 ] - [ -0.0097220000000000, 0.0090178400000000, -0.0010033800000000 ] - [ -0.0048792000000000, -0.0062663600000000, 0.0006946800000000 ] - [ -0.0012051400000000, -0.0060387300000000, -0.0002795700000000 ] - [ 0.0003135000000000, 0.0028391800000000, -0.0001521100000000 ] - [ 0.0017022900000000, 0.0049590800000000, 0.0000965900000000 ] - [ 0.0050185800000000, 0.0236796400000000, 0.0002923800000000 ] - [ 0.0001679600000000, -0.0002677500000000, 0.0002469500000000 ] - [ 0.0008515800000000, 0.0138128800000000, 0.0002712300000000 ] - [ -0.0014332700000000, -0.0008538900000000, 0.0003385900000000 ] - [ -0.0085178200000000, 0.0043028400000000, -0.0103076200000000 ] - [ 0.0009653700000000, -0.0007529500000000, 0.0024188600000000 ] - [ 0.0010868400000000, 0.0029168300000000, 0.0010045000000000 ] - [ -0.0004002400000000, 0.0012918200000000, 0.0008548700000000 ] - [ -0.0018628200000000, -0.0037601000000000, 0.0006746200000000 ] - [ -0.0018399500000000, -0.0037624500000000, -0.0005948400000000 ] - [ -0.0003220700000000, 0.0014296000000000, 0.0000102600000000 ] - [ -0.0000466100000000, 0.0017394400000000, -0.0000345900000000 ] - [ -0.0001001900000000, 0.0013604100000000, 0.0003806400000000 ] - [ 0.0001656400000000, 0.0014780700000000, -0.0008583600000000 ] - [ 0.0002649700000000, 0.0012430600000000, 0.0002379900000000 ] - [ 0.0004624900000000, 0.0010352000000000, 0.0006463900000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0034870700000000, -0.0068990900000000, -0.0028645500000000 ] - [ -0.0026659400000000, -0.0015319800000000, -0.0004492000000000 ] - [ -0.0011388100000000, 0.0033799200000000, 0.0015096600000000 ] - [ 0.0002339100000000, 0.0014979100000000, 0.0001987600000000 ] - [ -0.0007793200000000, 0.0047291700000000, -0.0019335900000000 ] - [ 0.0004602200000000, 0.0012041100000000, 0.0000189100000000 ] - [ 0.0000785400000000, -0.0089659800000000, -0.0018206100000000 ] - [ -0.0014366100000000, -0.0012299600000000, 0.0003007500000000 ] - [ -0.0013813400000000, -0.0005530600000000, 0.0007947700000000 ] - [ 0.0045356400000000, -0.0015182200000000, 0.0033577500000000 ] - [ 0.0003723500000000, 0.0010951700000000, -0.0002256800000000 ] - [ -0.0002689100000000, 0.0028995800000000, -0.0016638300000000 ] - [ 0.0037817700000000, -0.0040911800000000, -0.0049817700000000 ] - [ -0.0014728400000000, -0.0019404400000000, -0.0002072600000000 ] - [ -0.0006710800000000, 0.0033249600000000, 0.0011831800000000 ] - [ 0.0000849200000000, 0.0013911700000000, -0.0000472900000000 ] - [ -0.0010135900000000, -0.0021504700000000, 0.0046871500000000 ] - [ 0.0013065900000000, -0.0033780800000000, -0.0062164400000000 ] - [ 0.0000082100000000, 0.0023412100000000, -0.0003156100000000 ] - [ -0.0000349900000000, 0.0033414000000000, 0.0009500400000000 ] - [ 0.0051831500000000, 0.0092697400000000, 0.0012961700000000 ] - [ -0.0016674500000000, 0.0030753600000000, -0.0000077100000000 ] - [ 0.0110091200000000, -0.0209361000000000, 0.0015936300000000 ] - [ 0.0006142200000000, -0.0050100100000000, -0.0007764600000000 ] - [ -0.0000538100000000, 0.0033005700000000, -0.0009199300000000 ] - [ -0.0001772000000000, 0.0031375600000000, 0.0005653100000000 ] - [ 0.0003367700000000, -0.0030656400000000, 0.0051774300000000 ] - [ 0.0003484500000000, -0.0036185200000000, -0.0035186900000000 ] - [ 0.0348268400000000, -0.0766517500000000, -0.0108172300000000 ] - [ -0.0004913100000000, -0.0028109800000000, 0.0007441200000000 ] - [ 0.0045881700000000, 0.0090565700000000, -0.0015315800000000 ] - [ -0.0021783800000000, 0.0056821800000000, 0.0009853400000000 ] - [ 0.0050508600000000, 0.0007508400000000, -0.0083652500000000 ] - [ -0.0021770200000000, 0.0018412000000000, -0.0001019400000000 ] - [ -0.0007752200000000, -0.0020084200000000, 0.0008938200000000 ] - [ 0.0006409400000000, -0.0013976200000000, -0.0000662100000000 ] - [ 0.0003765100000000, -0.0010315900000000, 0.0002592600000000 ] - [ -0.0003855700000000, -0.0016363700000000, -0.0013437200000000 ] - [ 0.0001959400000000, 0.0011420500000000, -0.0000632700000000 ] - [ 0.0011195500000000, 0.0004229800000000, 0.0087394500000000 ] - [ -0.0838173400000000, 0.1546950800000000, 0.0203614900000000 ] - [ -0.0006358600000000, 0.0023298100000000, 0.0000659000000000 ] - [ 0.0003299000000000, -0.0054027800000000, -0.0000534800000000 ] - [ -0.0000614800000000, -0.0011663100000000, -0.0000086000000000 ] - [ -0.0008574200000000, 0.0035291100000000, -0.0011921600000000 ] - [ -0.0013271000000000, 0.0024942900000000, 0.0000430500000000 ] - [ 0.0001186600000000, -0.0026129200000000, 0.0002669400000000 ] - [ 0.0002787100000000, -0.0021481300000000, -0.0001489800000000 ] - [ 0.0004900100000000, -0.0004229900000000, 0.0014397400000000 ] - [ 0.0005948600000000, -0.0001869500000000, -0.0006593400000000 ] - [ 0.0010305800000000, -0.0004315900000000, -0.0016644200000000 ] - [ 0.0002174400000000, -0.0001924100000000, 0.0007326500000000 ] - [ 0.0040292700000000, -0.0020942100000000, -0.0141077800000000 ] - [ 0.0001890200000000, 0.0010001600000000, 0.0009311300000000 ] - [ -0.0007113900000000, -0.0021077700000000, 0.0008756000000000 ] - [ 0.0004858800000000, -0.0016313900000000, 0.0001755000000000 ] - [ 0.0059352400000000, -0.0055490500000000, -0.0013862500000000 ] - [ -0.0008401500000000, -0.0002239100000000, -0.0003698500000000 ] - [ -0.0029992000000000, -0.0018175600000000, 0.0010004300000000 ] - [ 0.0112003200000000, -0.0098560300000000, 0.0009575300000000 ] - [ 0.0042378200000000, 0.0071773300000000, -0.0008506400000000 ] - [ 0.0006811700000000, 0.0068913300000000, 0.0001349500000000 ] - [ -0.0009021800000000, -0.0019896700000000, -0.0000104400000000 ] - [ -0.0023049000000000, -0.0041121400000000, -0.0002592400000000 ] - [ -0.0045466800000000, -0.0249990600000000, -0.0001184400000000 ] - [ 0.0004259000000000, -0.0005794700000000, -0.0000850000000000 ] - [ -0.0002824600000000, -0.0145162000000000, -0.0001087300000000 ] - [ 0.0020156000000000, -0.0000095300000000, -0.0001747700000000 ] - [ 0.0087496300000000, -0.0042738400000000, 0.0110887300000000 ] - [ -0.0008153400000000, 0.0007935600000000, -0.0017614700000000 ] - [ -0.0009359100000000, -0.0028859500000000, -0.0003377900000000 ] - [ 0.0005401100000000, -0.0012586100000000, -0.0001878800000000 ] - [ 0.0003532700000000, 0.0028715500000000, -0.0006276000000000 ] - [ 0.0003283800000000, 0.0028750800000000, 0.0006420300000000 ] - [ -0.0011850000000000, -0.0023177900000000, 0.0000407400000000 ] - [ -0.0014624700000000, -0.0026265900000000, 0.0000804300000000 ] - [ 0.0006918200000000, -0.0004992100000000, -0.0002161600000000 ] - [ 0.0004230000000000, -0.0006184100000000, 0.0010201300000000 ] - [ 0.0003265000000000, -0.0003993700000000, -0.0000712000000000 ] - [ 0.0001414400000000, -0.0001857200000000, -0.0004744100000000 ]- atom: 41 displacement: [ -0.0057427265704966, 0.0000000000000000, 0.0081866410411421 ] forces: - [ 0.0022038400000000, 0.0052910400000000, -0.0014345100000000 ] - [ 0.0004201300000000, -0.0004891900000000, 0.0015771700000000 ] - [ -0.0000213200000000, -0.0013284100000000, -0.0002990200000000 ] - [ -0.0002866600000000, -0.0000467200000000, 0.0002403800000000 ] - [ -0.0003015800000000, -0.0001503800000000, 0.0004558200000000 ] - [ 0.0006679700000000, -0.0000523400000000, -0.0004623000000000 ] - [ -0.0031892400000000, 0.0012904100000000, 0.0055736100000000 ] - [ 0.0025977200000000, 0.0001774500000000, -0.0009223800000000 ] - [ 0.0032694600000000, -0.0013160400000000, -0.0026749400000000 ] - [ -0.0044405400000000, -0.0006930100000000, 0.0004934600000000 ] - [ 0.0008668100000000, 0.0000774500000000, -0.0005860800000000 ] - [ -0.0004286600000000, -0.0002706600000000, 0.0007675700000000 ] - [ 0.0020712500000000, 0.0064368600000000, -0.0055353600000000 ] - [ 0.0002288800000000, -0.0000629000000000, 0.0002231900000000 ] - [ -0.0002947700000000, -0.0019614800000000, 0.0000278000000000 ] - [ -0.0001429700000000, -0.0001778600000000, 0.0000666700000000 ] - [ 0.0027564800000000, -0.0002235700000000, -0.0082120600000000 ] - [ -0.0024589600000000, 0.0019740300000000, -0.0010939100000000 ] - [ 0.0003077600000000, 0.0000453700000000, -0.0007720600000000 ] - [ -0.0007099100000000, -0.0008939700000000, -0.0003128500000000 ] - [ -0.0007753100000000, -0.0005271600000000, 0.0006121400000000 ] - [ 0.0012821700000000, -0.0011242500000000, 0.0002324100000000 ] - [ -0.0126988000000000, 0.0057236800000000, 0.0074867900000000 ] - [ 0.0053346300000000, 0.0057116600000000, 0.0016445900000000 ] - [ 0.0015853400000000, 0.0001519000000000, -0.0011758000000000 ] - [ -0.0010683400000000, -0.0010523100000000, 0.0000925400000000 ] - [ 0.0027995500000000, -0.0014819500000000, -0.0084498000000000 ] - [ -0.0020383200000000, 0.0008254100000000, -0.0008456400000000 ] - [ -0.0352026300000000, 0.0269518500000000, 0.0283083200000000 ] - [ 0.0039037600000000, 0.0018930500000000, -0.0003980600000000 ] - [ -0.0029973200000000, 0.0001687100000000, 0.0020015800000000 ] - [ 0.0021122100000000, -0.0022834800000000, -0.0007668200000000 ] - [ -0.0075393800000000, 0.0046964600000000, 0.0072563300000000 ] - [ 0.0011023300000000, -0.0007874100000000, -0.0015521200000000 ] - [ -0.0002183700000000, -0.0000657500000000, -0.0002163700000000 ] - [ 0.0001025200000000, 0.0002997800000000, -0.0005621600000000 ] - [ -0.0004754300000000, 0.0003394600000000, 0.0008872900000000 ] - [ 0.0006773200000000, 0.0005774100000000, 0.0001268900000000 ] - [ -0.0013670400000000, -0.0004731500000000, 0.0023567500000000 ] - [ 0.0041615400000000, -0.0023267300000000, 0.0001339000000000 ] - [ 0.0706878400000000, -0.0621609600000000, -0.0460002900000000 ] - [ -0.0036198200000000, 0.0004855000000000, -0.0001998100000000 ] - [ -0.0005150400000000, 0.0011396500000000, -0.0002766600000000 ] - [ -0.0013380600000000, 0.0008759600000000, 0.0000585900000000 ] - [ 0.0000570800000000, -0.0004627800000000, 0.0047854700000000 ] - [ 0.0004616500000000, -0.0013653300000000, 0.0014646200000000 ] - [ -0.0003531900000000, -0.0002576300000000, -0.0000076600000000 ] - [ -0.0003556100000000, -0.0000381600000000, 0.0000816800000000 ] - [ 0.0011325500000000, -0.0010563500000000, 0.0014748600000000 ] - [ 0.0014728100000000, 0.0013752900000000, 0.0008258300000000 ] - [ 0.0008727300000000, 0.0018080900000000, 0.0012897500000000 ] - [ 0.0007250800000000, 0.0000237900000000, 0.0003037700000000 ] - [ -0.0036624400000000, 0.0122657700000000, 0.0152896100000000 ] - [ -0.0010796300000000, -0.0006088400000000, -0.0004939900000000 ] - [ 0.0003996300000000, -0.0001029000000000, -0.0005800400000000 ] - [ -0.0005941700000000, 0.0005136600000000, -0.0006745600000000 ] - [ -0.0011750500000000, 0.0036467700000000, -0.0008906000000000 ] - [ 0.0006639000000000, -0.0010878100000000, -0.0002674900000000 ] - [ 0.0006634600000000, -0.0034518500000000, -0.0012289600000000 ] - [ -0.0051368400000000, 0.0047466400000000, -0.0004486100000000 ] - [ -0.0175762900000000, 0.0023782800000000, 0.0006080600000000 ] - [ -0.0055626500000000, -0.0023160700000000, -0.0026061200000000 ] - [ -0.0002235400000000, 0.0004997600000000, -0.0002717100000000 ] - [ 0.0000645700000000, 0.0014002000000000, -0.0002189700000000 ] - [ 0.0042233200000000, -0.0019614500000000, -0.0044055100000000 ] - [ -0.0007618600000000, -0.0003581400000000, -0.0000243100000000 ] - [ 0.0031972000000000, 0.0027487000000000, -0.0016273000000000 ] - [ -0.0019567500000000, -0.0015349200000000, 0.0001375300000000 ] - [ 0.0052401700000000, -0.0025951600000000, -0.0025023500000000 ] - [ -0.0028781600000000, -0.0004101800000000, 0.0023230100000000 ] - [ 0.0007517200000000, 0.0010675400000000, -0.0003140900000000 ] - [ -0.0004985000000000, 0.0005582600000000, 0.0010108300000000 ] - [ -0.0037234600000000, -0.0016223500000000, 0.0032410400000000 ] - [ 0.0004472100000000, -0.0005702300000000, 0.0001275600000000 ] - [ -0.0009969900000000, -0.0001930400000000, 0.0003285000000000 ] - [ -0.0003039200000000, -0.0000016800000000, -0.0000037100000000 ] - [ -0.0012709600000000, 0.0014739300000000, 0.0013437200000000 ] - [ 0.0011469900000000, 0.0001955600000000, 0.0002163800000000 ] - [ -0.0020680100000000, -0.0001367700000000, 0.0031537500000000 ] - [ 0.0016469100000000, 0.0002459800000000, 0.0006852300000000 ]- atom: 41 displacement: [ 0.0057427265704966, 0.0000000000000000, -0.0081866410411421 ] forces: - [ -0.0027636800000000, -0.0053454100000000, 0.0018184900000000 ] - [ -0.0007701100000000, 0.0005548600000000, -0.0013966200000000 ] - [ -0.0003599700000000, 0.0013899800000000, 0.0004984900000000 ] - [ -0.0000804900000000, 0.0001057000000000, -0.0000457200000000 ] - [ 0.0006748600000000, 0.0001981200000000, -0.0006393400000000 ] - [ -0.0002993700000000, 0.0001218400000000, 0.0002749900000000 ] - [ 0.0036063000000000, -0.0011791300000000, -0.0057279700000000 ] - [ -0.0022206000000000, -0.0001139700000000, 0.0007375700000000 ] - [ -0.0029133500000000, 0.0012548400000000, 0.0024834400000000 ] - [ 0.0048086200000000, 0.0006115900000000, -0.0007126300000000 ] - [ -0.0004981300000000, -0.0001374100000000, 0.0003951500000000 ] - [ 0.0007968000000000, 0.0002137500000000, -0.0009610400000000 ] - [ -0.0023289500000000, -0.0064643800000000, 0.0055606300000000 ] - [ -0.0006035400000000, -0.0000033100000000, -0.0000338000000000 ] - [ -0.0000590100000000, 0.0019067000000000, 0.0001555900000000 ] - [ -0.0002393600000000, 0.0001123300000000, 0.0001229200000000 ] - [ -0.0027444200000000, 0.0002277000000000, 0.0082283100000000 ] - [ 0.0024268400000000, -0.0019591100000000, 0.0011228800000000 ] - [ -0.0003013200000000, -0.0000610600000000, 0.0007672400000000 ] - [ 0.0006980300000000, 0.0008958200000000, 0.0003147500000000 ] - [ 0.0007452400000000, 0.0005103500000000, -0.0006082100000000 ] - [ -0.0012762500000000, 0.0011311500000000, -0.0002474700000000 ] - [ 0.0125001400000000, -0.0055384800000000, -0.0076508600000000 ] - [ -0.0053405000000000, -0.0057377200000000, -0.0016483000000000 ] - [ -0.0015942700000000, -0.0001376400000000, 0.0011817500000000 ] - [ 0.0010819400000000, 0.0010578000000000, -0.0000995100000000 ] - [ -0.0028162300000000, 0.0014616500000000, 0.0084322100000000 ] - [ 0.0020538400000000, -0.0008308200000000, 0.0008160500000000 ] - [ 0.0359690500000000, -0.0283393000000000, -0.0282836700000000 ] - [ -0.0039144500000000, -0.0018953200000000, 0.0004185600000000 ] - [ 0.0030269000000000, -0.0001606000000000, -0.0020100600000000 ] - [ -0.0021260700000000, 0.0022893600000000, 0.0007764400000000 ] - [ 0.0073191200000000, -0.0046005300000000, -0.0078994700000000 ] - [ -0.0012530000000000, 0.0008221300000000, 0.0008886800000000 ] - [ 0.0000799200000000, 0.0000915600000000, -0.0004744000000000 ] - [ -0.0002528900000000, -0.0002685000000000, -0.0001006400000000 ] - [ 0.0006218400000000, -0.0003789400000000, -0.0002156900000000 ] - [ -0.0005337100000000, -0.0006122100000000, 0.0005546300000000 ] - [ 0.0015162400000000, 0.0004501800000000, -0.0016768200000000 ] - [ -0.0040181200000000, 0.0022887400000000, 0.0005831500000000 ] - [ -0.0729200100000000, 0.0644053800000000, 0.0463179800000000 ] - [ 0.0021093800000000, 0.0004150000000000, 0.0002489700000000 ] - [ -0.0010094300000000, -0.0002394100000000, 0.0003280900000000 ] - [ -0.0001752600000000, 0.0000184400000000, -0.0000119700000000 ] - [ -0.0006207300000000, -0.0003914600000000, -0.0049147600000000 ] - [ -0.0010643200000000, 0.0005177200000000, -0.0016376100000000 ] - [ -0.0002281600000000, -0.0006049100000000, -0.0001610800000000 ] - [ -0.0002342500000000, -0.0008192400000000, -0.0002499700000000 ] - [ 0.0004063600000000, 0.0019443400000000, -0.0015176500000000 ] - [ 0.0000322400000000, -0.0004870400000000, -0.0008796100000000 ] - [ 0.0006608100000000, -0.0008964000000000, -0.0013428000000000 ] - [ 0.0007807400000000, 0.0008727100000000, -0.0003531200000000 ] - [ 0.0035404100000000, -0.0124998800000000, -0.0161945900000000 ] - [ 0.0009393500000000, 0.0005742700000000, -0.0001838400000000 ] - [ -0.0005476100000000, 0.0000712400000000, -0.0000880700000000 ] - [ 0.0004540500000000, -0.0005449700000000, 0.0000017700000000 ] - [ 0.0026722300000000, -0.0045285900000000, 0.0008565200000000 ] - [ 0.0008676100000000, 0.0001779000000000, 0.0002182500000000 ] - [ 0.0008414900000000, 0.0025627100000000, 0.0011929400000000 ] - [ 0.0066725600000000, -0.0056530200000000, 0.0004161000000000 ] - [ 0.0172205800000000, -0.0015444000000000, -0.0007558500000000 ] - [ 0.0049991400000000, 0.0031889400000000, 0.0024261300000000 ] - [ -0.0003662300000000, 0.0003534700000000, 0.0001089000000000 ] - [ -0.0006383100000000, -0.0005365500000000, 0.0000525500000000 ] - [ -0.0036341800000000, 0.0011885200000000, 0.0045712300000000 ] - [ 0.0013463100000000, -0.0005054300000000, 0.0001894100000000 ] - [ -0.0026009500000000, -0.0036578000000000, 0.0017791000000000 ] - [ 0.0025428000000000, 0.0006818900000000, 0.0000304900000000 ] - [ -0.0051162200000000, 0.0026676300000000, 0.0031252000000000 ] - [ 0.0030027900000000, 0.0004397000000000, -0.0016679600000000 ] - [ -0.0006117800000000, -0.0010374700000000, 0.0009801300000000 ] - [ 0.0006440100000000, -0.0005210700000000, -0.0003391300000000 ] - [ 0.0022053900000000, 0.0007251500000000, -0.0031906700000000 ] - [ -0.0019665300000000, -0.0003284600000000, -0.0000804700000000 ] - [ -0.0005144800000000, -0.0007048000000000, -0.0002774100000000 ] - [ -0.0012133100000000, -0.0008982800000000, 0.0000538500000000 ] - [ 0.0018613700000000, -0.0006298800000000, -0.0011755200000000 ] - [ -0.0005643800000000, 0.0006648100000000, -0.0000585500000000 ] - [ 0.0026639500000000, 0.0010197200000000, -0.0029986900000000 ] - [ -0.0010553300000000, 0.0006072200000000, -0.0005180000000000 ]- atom: 45 displacement: [ 0.0099999995337292, 0.0000000000000000, 0.0000030537544707 ] forces: - [ 0.0048349000000000, -0.0041987700000000, -0.0029907300000000 ] - [ -0.0030754600000000, 0.0002017600000000, 0.0016019900000000 ] - [ 0.0001530500000000, 0.0021225200000000, -0.0009605700000000 ] - [ -0.0010272300000000, 0.0001365000000000, 0.0005986500000000 ] - [ 0.0013096900000000, 0.0017972500000000, 0.0007889300000000 ] - [ -0.0003605500000000, -0.0001449800000000, -0.0004288600000000 ] - [ 0.0072215500000000, 0.0002001500000000, -0.0014592300000000 ] - [ -0.0039497900000000, 0.0005027200000000, -0.0011532500000000 ] - [ 0.0023303700000000, -0.0041988000000000, 0.0041963500000000 ] - [ -0.0019907200000000, 0.0004078300000000, -0.0021680400000000 ] - [ -0.0000387300000000, 0.0021037500000000, 0.0008686900000000 ] - [ -0.0003098100000000, -0.0000137800000000, -0.0007491400000000 ] - [ -0.0029867200000000, 0.0010877200000000, 0.0026612300000000 ] - [ 0.0019712700000000, -0.0042410500000000, -0.0067788300000000 ] - [ -0.0006457000000000, -0.0000365300000000, 0.0005356700000000 ] - [ 0.0006610900000000, 0.0013057900000000, -0.0008521900000000 ] - [ -0.0083519600000000, -0.0054987700000000, -0.0012398500000000 ] - [ 0.0210394400000000, -0.0134898500000000, 0.0018405600000000 ] - [ -0.0022016700000000, 0.0020060000000000, 0.0000109100000000 ] - [ 0.0043208500000000, -0.0001204000000000, 0.0000237300000000 ] - [ 0.0001661200000000, 0.0003181900000000, -0.0011536600000000 ] - [ -0.0003744200000000, 0.0005603900000000, 0.0009031600000000 ] - [ 0.0025445000000000, 0.0000770900000000, -0.0082240500000000 ] - [ -0.0016395700000000, -0.0008787500000000, 0.0059739100000000 ] - [ 0.0021027900000000, 0.0007498900000000, -0.0001569800000000 ] - [ -0.0049630700000000, 0.0025309900000000, 0.0011606600000000 ] - [ 0.0735511400000000, -0.0339267800000000, -0.0094274600000000 ] - [ -0.0084475400000000, -0.0048465200000000, 0.0005450600000000 ] - [ 0.0014602700000000, -0.0007722500000000, 0.0072235900000000 ] - [ -0.0016369900000000, -0.0008133300000000, -0.0056479400000000 ] - [ 0.0002724600000000, 0.0001317600000000, 0.0014696700000000 ] - [ 0.0002790300000000, 0.0010620900000000, -0.0009558800000000 ] - [ 0.0093757000000000, -0.0077102500000000, 0.0137490600000000 ] - [ 0.0025772200000000, 0.0008484900000000, -0.0031108900000000 ] - [ -0.0004533100000000, -0.0001156200000000, -0.0000638800000000 ] - [ 0.0007763000000000, -0.0006855900000000, -0.0013262600000000 ] - [ -0.0004803300000000, -0.0000043900000000, 0.0000541900000000 ] - [ 0.0013491200000000, -0.0006458000000000, 0.0015030700000000 ] - [ -0.0007250100000000, -0.0047532200000000, -0.0100668000000000 ] - [ 0.0017094700000000, 0.0006351800000000, 0.0032559000000000 ] - [ -0.0034191400000000, 0.0010081800000000, -0.0014124400000000 ] - [ -0.0009365000000000, 0.0014768500000000, 0.0008227300000000 ] - [ -0.0009056300000000, 0.0000287100000000, -0.0001588500000000 ] - [ -0.0004401400000000, -0.0001327500000000, 0.0001633600000000 ] - [ -0.1471718700000000, 0.0843325600000000, 0.0150028100000000 ] - [ 0.0042130100000000, -0.0008178900000000, -0.0001871600000000 ] - [ -0.0011648000000000, -0.0011394600000000, -0.0000131400000000 ] - [ 0.0007005900000000, -0.0011122300000000, -0.0001247000000000 ] - [ -0.0052786100000000, -0.0000814600000000, -0.0007159700000000 ] - [ 0.0045055900000000, 0.0021632500000000, -0.0001366600000000 ] - [ -0.0056636800000000, -0.0043577600000000, 0.0002519300000000 ] - [ 0.0024591000000000, 0.0005750000000000, -0.0001120000000000 ] - [ 0.0016809400000000, 0.0009376700000000, -0.0022321900000000 ] - [ -0.0018507600000000, -0.0010954200000000, 0.0073628600000000 ] - [ 0.0003744800000000, -0.0004286100000000, -0.0008274500000000 ] - [ -0.0008110900000000, -0.0004178400000000, -0.0001538700000000 ] - [ 0.0011362100000000, -0.0008423300000000, -0.0016657600000000 ] - [ 0.0011458300000000, -0.0005757400000000, 0.0012992400000000 ] - [ 0.0018556900000000, -0.0004736600000000, -0.0021391600000000 ] - [ 0.0018064300000000, -0.0002833700000000, 0.0023642200000000 ] - [ 0.0007552900000000, 0.0015907200000000, -0.0024477200000000 ] - [ 0.0008667800000000, 0.0013676400000000, 0.0025578400000000 ] - [ -0.0001391100000000, 0.0000558500000000, -0.0006141500000000 ] - [ -0.0005696200000000, -0.0000543600000000, 0.0003326000000000 ] - [ -0.0012747700000000, -0.0002235300000000, 0.0002061700000000 ] - [ 0.0003301800000000, -0.0006564900000000, 0.0005223200000000 ] - [ -0.0012743400000000, -0.0007137300000000, 0.0000111300000000 ] - [ 0.0003274600000000, -0.0009882600000000, -0.0005152300000000 ] - [ 0.0024666600000000, -0.0045287200000000, -0.0085824800000000 ] - [ 0.0017037600000000, 0.0009944200000000, 0.0023328700000000 ] - [ -0.0003427900000000, 0.0013139800000000, 0.0001278900000000 ] - [ 0.0005414200000000, -0.0007852600000000, 0.0009301800000000 ] - [ 0.0210330600000000, 0.0040598100000000, -0.0057507300000000 ] - [ 0.0124633700000000, 0.0004851800000000, 0.0028157000000000 ] - [ -0.0008605100000000, -0.0010510400000000, 0.0000293100000000 ] - [ -0.0013035400000000, -0.0024559900000000, 0.0000680500000000 ] - [ -0.0003149400000000, 0.0022403700000000, -0.0000370200000000 ] - [ 0.0100054700000000, -0.0102873100000000, 0.0010321600000000 ] - [ 0.0050261200000000, -0.0047610300000000, -0.0012150600000000 ] - [ 0.0019766200000000, 0.0039434200000000, 0.0007578700000000 ]- atom: 45 displacement: [ -0.0099999995337292, 0.0000000000000000, -0.0000030537544707 ] forces: - [ -0.0053578900000000, 0.0041976500000000, 0.0030703900000000 ] - [ 0.0026970600000000, -0.0001387200000000, -0.0014009400000000 ] - [ -0.0005427900000000, -0.0020607400000000, 0.0011355600000000 ] - [ 0.0006540500000000, -0.0000805900000000, -0.0004017100000000 ] - [ -0.0009235000000000, -0.0017322000000000, -0.0009804000000000 ] - [ 0.0007257800000000, 0.0002098900000000, 0.0002408800000000 ] - [ -0.0067386900000000, 0.0000174800000000, 0.0010740400000000 ] - [ 0.0043335800000000, -0.0004454500000000, 0.0009700200000000 ] - [ -0.0020059200000000, 0.0041251400000000, -0.0043679400000000 ] - [ 0.0023589000000000, -0.0004678100000000, 0.0019646900000000 ] - [ 0.0004033400000000, -0.0021500400000000, -0.0010493300000000 ] - [ 0.0006847200000000, -0.0000474500000000, 0.0005593100000000 ] - [ 0.0026234700000000, -0.0011527800000000, -0.0024881200000000 ] - [ -0.0022678700000000, 0.0042013600000000, 0.0070286200000000 ] - [ 0.0002794700000000, -0.0000223300000000, -0.0003434900000000 ] - [ -0.0010369700000000, -0.0013675400000000, 0.0010416700000000 ] - [ 0.0083771200000000, 0.0055312000000000, 0.0012439800000000 ] - [ -0.0204585500000000, 0.0124033000000000, -0.0016279300000000 ] - [ 0.0021952400000000, -0.0020198900000000, -0.0000165000000000 ] - [ -0.0042827200000000, 0.0001307100000000, -0.0000203800000000 ] - [ -0.0001694700000000, -0.0003105900000000, 0.0011524900000000 ] - [ 0.0003741600000000, -0.0005529800000000, -0.0009054400000000 ] - [ -0.0025528500000000, -0.0000714400000000, 0.0082326500000000 ] - [ 0.0016335800000000, 0.0008681500000000, -0.0059337300000000 ] - [ -0.0021405600000000, -0.0007640600000000, 0.0001690400000000 ] - [ 0.0049650900000000, -0.0025139700000000, -0.0011619700000000 ] - [ -0.0773997100000000, 0.0373538700000000, 0.0103561900000000 ] - [ 0.0084338000000000, 0.0048081700000000, -0.0005402200000000 ] - [ -0.0014461000000000, 0.0007579800000000, -0.0072305200000000 ] - [ 0.0016378900000000, 0.0008151800000000, 0.0056711400000000 ] - [ -0.0002750500000000, -0.0001354300000000, -0.0014709500000000 ] - [ -0.0002769500000000, -0.0010617500000000, 0.0009616700000000 ] - [ -0.0096175100000000, 0.0078433000000000, -0.0146297200000000 ] - [ -0.0027239000000000, -0.0008021300000000, 0.0024237900000000 ] - [ 0.0003159700000000, 0.0001490400000000, -0.0006085100000000 ] - [ -0.0009224500000000, 0.0007139900000000, 0.0006532200000000 ] - [ 0.0006281000000000, -0.0000323500000000, 0.0006021800000000 ] - [ -0.0011992200000000, 0.0006039100000000, -0.0008185000000000 ] - [ 0.0009414000000000, 0.0047188500000000, 0.0107730100000000 ] - [ -0.0015642400000000, -0.0006583500000000, -0.0025784000000000 ] - [ 0.0018912500000000, -0.0001041400000000, 0.0014976300000000 ] - [ -0.0005847800000000, -0.0005772800000000, -0.0007798900000000 ] - [ -0.0006194500000000, 0.0008696800000000, 0.0002095800000000 ] - [ -0.0010760900000000, 0.0010266900000000, -0.0001186500000000 ] - [ 0.1500719100000000, -0.0876073500000000, -0.0160743900000000 ] - [ -0.0047985000000000, -0.0000344700000000, 0.0000131900000000 ] - [ 0.0005736800000000, 0.0002830300000000, -0.0001495900000000 ] - [ -0.0012847600000000, 0.0002496600000000, -0.0000427400000000 ] - [ 0.0068052700000000, 0.0010626600000000, 0.0006649400000000 ] - [ -0.0029911900000000, -0.0012752600000000, 0.0000834800000000 ] - [ 0.0072412800000000, 0.0052168600000000, -0.0003031000000000 ] - [ -0.0009440300000000, 0.0003273000000000, 0.0000590800000000 ] - [ -0.0018309100000000, -0.0009763900000000, 0.0015797600000000 ] - [ 0.0016693600000000, 0.0010850500000000, -0.0080576300000000 ] - [ -0.0005153000000000, 0.0003948800000000, 0.0001546200000000 ] - [ 0.0006620200000000, 0.0003826000000000, -0.0005221800000000 ] - [ 0.0003845100000000, -0.0000594100000000, 0.0016158900000000 ] - [ 0.0003718600000000, -0.0003259700000000, -0.0013464800000000 ] - [ -0.0003298600000000, -0.0004232300000000, 0.0020890500000000 ] - [ -0.0002865800000000, -0.0006125400000000, -0.0024175000000000 ] - [ -0.0013342600000000, -0.0007247100000000, 0.0022838300000000 ] - [ -0.0014534100000000, -0.0005075600000000, -0.0027194000000000 ] - [ -0.0004455000000000, 0.0007987100000000, 0.0004490400000000 ] - [ -0.0000151400000000, 0.0009143500000000, -0.0004941400000000 ] - [ 0.0018551400000000, -0.0006389300000000, -0.0000330000000000 ] - [ 0.0002577600000000, -0.0002048300000000, -0.0003620700000000 ] - [ 0.0018562200000000, -0.0001428400000000, 0.0001566400000000 ] - [ 0.0002538500000000, 0.0001293600000000, 0.0006768800000000 ] - [ -0.0023367500000000, 0.0045372300000000, 0.0092099900000000 ] - [ -0.0015486400000000, -0.0009641000000000, -0.0016767600000000 ] - [ 0.0004833900000000, -0.0012793200000000, 0.0005444800000000 ] - [ -0.0003963500000000, 0.0008242800000000, -0.0002586000000000 ] - [ -0.0229405000000000, -0.0050677300000000, 0.0059237200000000 ] - [ -0.0138612200000000, -0.0014063700000000, -0.0027320600000000 ] - [ -0.0006459700000000, 0.0001527500000000, 0.0000215200000000 ] - [ -0.0002267800000000, 0.0015436600000000, -0.0000195400000000 ] - [ 0.0009134400000000, -0.0013940400000000, 0.0002018400000000 ] - [ -0.0093684900000000, 0.0111071900000000, -0.0008672800000000 ] - [ -0.0044205300000000, 0.0056221000000000, 0.0013795000000000 ] - [ -0.0013957700000000, -0.0030621700000000, -0.0005894900000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0050904500000000, 0.0045349800000000, -0.0042275100000000 ] - [ 0.0015576200000000, 0.0015431500000000, -0.0006399300000000 ] - [ 0.0015681300000000, -0.0039221800000000, 0.0025923300000000 ] - [ -0.0004926400000000, -0.0013477000000000, -0.0001274600000000 ] - [ 0.0002603900000000, -0.0036191800000000, -0.0016898000000000 ] - [ 0.0000198500000000, -0.0011464500000000, -0.0000924400000000 ] - [ 0.0011322400000000, 0.0102254500000000, -0.0027101000000000 ] - [ 0.0020178700000000, 0.0011188600000000, -0.0000181900000000 ] - [ -0.0040248900000000, 0.0002026200000000, 0.0040643200000000 ] - [ 0.0016947700000000, 0.0008507000000000, 0.0008560100000000 ] - [ 0.0015172100000000, -0.0035073100000000, -0.0022001200000000 ] - [ 0.0000156100000000, -0.0010917200000000, 0.0000756900000000 ] - [ 0.0011630100000000, 0.0016388700000000, 0.0000013400000000 ] - [ -0.0035095500000000, 0.0051897200000000, -0.0026622800000000 ] - [ -0.0001284600000000, -0.0013954100000000, 0.0000707000000000 ] - [ -0.0005312500000000, -0.0029905800000000, 0.0012935000000000 ] - [ 0.0001486300000000, 0.0019994200000000, 0.0004240700000000 ] - [ -0.0137940600000000, 0.0275375900000000, -0.0019344800000000 ] - [ 0.0014096600000000, -0.0025613900000000, 0.0000958800000000 ] - [ -0.0076097900000000, -0.0086299300000000, -0.0018019700000000 ] - [ 0.0000506800000000, -0.0028342500000000, 0.0000228000000000 ] - [ 0.0001501900000000, -0.0024618400000000, -0.0000086500000000 ] - [ -0.0008661500000000, 0.0027261500000000, 0.0047046400000000 ] - [ 0.0001160300000000, 0.0029181900000000, -0.0041591000000000 ] - [ -0.0044839600000000, -0.0090682000000000, 0.0012382300000000 ] - [ 0.0044519900000000, -0.0051112600000000, -0.0009962000000000 ] - [ -0.0348845000000000, 0.0530805500000000, 0.0079498700000000 ] - [ -0.0000891200000000, 0.0057896500000000, -0.0011558800000000 ] - [ -0.0004921500000000, 0.0029733700000000, -0.0058492600000000 ] - [ 0.0006150800000000, 0.0024975100000000, 0.0045380700000000 ] - [ 0.0002666500000000, -0.0034984500000000, 0.0013661600000000 ] - [ -0.0001933200000000, -0.0024666300000000, -0.0006026800000000 ] - [ -0.0080515100000000, -0.0016059800000000, -0.0084125200000000 ] - [ 0.0013773400000000, -0.0017787400000000, 0.0018890700000000 ] - [ 0.0006849100000000, 0.0023651400000000, 0.0005075400000000 ] - [ -0.0008447200000000, 0.0015786900000000, 0.0005252100000000 ] - [ 0.0006179800000000, 0.0018441600000000, -0.0008430400000000 ] - [ -0.0010401400000000, 0.0012307200000000, -0.0005802700000000 ] - [ -0.0049389200000000, 0.0007249500000000, 0.0116138500000000 ] - [ -0.0000263200000000, -0.0012307900000000, -0.0009202500000000 ] - [ -0.0001265600000000, -0.0035066500000000, 0.0004438700000000 ] - [ 0.0003915900000000, -0.0024710600000000, -0.0003170200000000 ] - [ -0.0012241900000000, 0.0026270100000000, -0.0000909800000000 ] - [ -0.0013284800000000, 0.0021613200000000, 0.0001014700000000 ] - [ 0.0861123600000000, -0.1331520900000000, 0.0006395500000000 ] - [ -0.0006872800000000, -0.0019926600000000, 0.0002749900000000 ] - [ -0.0010089300000000, 0.0059470200000000, -0.0001464000000000 ] - [ -0.0009788200000000, 0.0011150100000000, -0.0001317600000000 ] - [ 0.0070751300000000, 0.0145247500000000, 0.0005168400000000 ] - [ -0.0008410100000000, 0.0000307200000000, 0.0001963300000000 ] - [ -0.0020131500000000, 0.0250080600000000, -0.0000281500000000 ] - [ 0.0009207000000000, 0.0005957500000000, -0.0000019700000000 ] - [ -0.0004204700000000, -0.0009510800000000, -0.0002614500000000 ] - [ -0.0012593800000000, -0.0003025500000000, -0.0112427800000000 ] - [ -0.0003044300000000, 0.0009961300000000, -0.0004233900000000 ] - [ 0.0006940700000000, 0.0017212100000000, 0.0012588700000000 ] - [ 0.0003290200000000, 0.0004867600000000, 0.0009553200000000 ] - [ 0.0000193900000000, 0.0006042100000000, -0.0008257000000000 ] - [ 0.0007254900000000, 0.0003728800000000, -0.0007580800000000 ] - [ 0.0008879500000000, 0.0001573000000000, -0.0001566100000000 ] - [ -0.0014560300000000, -0.0024986900000000, 0.0006520700000000 ] - [ -0.0012331900000000, -0.0025762600000000, -0.0008130300000000 ] - [ 0.0000700700000000, 0.0024114400000000, 0.0001082600000000 ] - [ 0.0001832400000000, 0.0022437900000000, -0.0002356000000000 ] - [ 0.0005825900000000, 0.0003222100000000, 0.0016051000000000 ] - [ 0.0008615300000000, 0.0001795700000000, -0.0006036200000000 ] - [ 0.0000911700000000, 0.0003109500000000, -0.0015214300000000 ] - [ 0.0005242000000000, 0.0001727000000000, 0.0008157800000000 ] - [ -0.0042770300000000, 0.0023195100000000, 0.0096206800000000 ] - [ 0.0014737900000000, -0.0007562200000000, 0.0002428300000000 ] - [ 0.0010806300000000, 0.0021520500000000, -0.0008669800000000 ] - [ -0.0005213000000000, 0.0008937800000000, 0.0000197100000000 ] - [ 0.0018250100000000, -0.0071630500000000, -0.0006082400000000 ] - [ -0.0070037500000000, -0.0068744700000000, -0.0009880600000000 ] - [ -0.0007062600000000, 0.0019686400000000, -0.0000239500000000 ] - [ 0.0011161100000000, 0.0040829800000000, 0.0001560600000000 ] - [ 0.0021073900000000, 0.0009273300000000, -0.0002495400000000 ] - [ -0.0103501700000000, 0.0131007300000000, -0.0012442800000000 ] - [ -0.0048806800000000, 0.0023493800000000, 0.0008963800000000 ] - [ 0.0038057300000000, 0.0001591000000000, 0.0008377600000000 ]- atom: 45 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0046435100000000, -0.0046092200000000, 0.0043194900000000 ] - [ -0.0019415600000000, -0.0014946700000000, 0.0008310500000000 ] - [ -0.0019319600000000, 0.0039971700000000, -0.0023860100000000 ] - [ 0.0001170600000000, 0.0014172700000000, 0.0003240600000000 ] - [ 0.0001098100000000, 0.0036967600000000, 0.0015187500000000 ] - [ 0.0003515300000000, 0.0012103400000000, -0.0001000500000000 ] - [ -0.0005796400000000, -0.0100000700000000, 0.0022857600000000 ] - [ -0.0016589600000000, -0.0010434300000000, -0.0001763800000000 ] - [ 0.0044106000000000, -0.0003237400000000, -0.0042426300000000 ] - [ -0.0013418200000000, -0.0009359800000000, -0.0010531300000000 ] - [ -0.0011375500000000, 0.0034663800000000, 0.0019966700000000 ] - [ 0.0003545100000000, 0.0010398300000000, -0.0002680600000000 ] - [ -0.0015360000000000, -0.0016817600000000, 0.0001991600000000 ] - [ 0.0031908500000000, -0.0052046400000000, 0.0029262400000000 ] - [ -0.0002315900000000, 0.0013290900000000, 0.0001224900000000 ] - [ 0.0001503200000000, 0.0029319500000000, -0.0011202700000000 ] - [ -0.0001856400000000, -0.0020507100000000, -0.0004431100000000 ] - [ 0.0152045500000000, -0.0290701000000000, 0.0022424300000000 ] - [ -0.0014102800000000, 0.0025749500000000, -0.0001017500000000 ] - [ 0.0075603200000000, 0.0086378400000000, 0.0017899100000000 ] - [ -0.0000557000000000, 0.0028326700000000, -0.0000120400000000 ] - [ -0.0001489000000000, 0.0024637700000000, -0.0000014800000000 ] - [ 0.0008664300000000, -0.0027186200000000, -0.0047303800000000 ] - [ -0.0001221100000000, -0.0029225400000000, 0.0041951500000000 ] - [ 0.0045420800000000, 0.0090984000000000, -0.0012518800000000 ] - [ -0.0044878900000000, 0.0051230300000000, 0.0009996900000000 ] - [ 0.0323869800000000, -0.0517243300000000, -0.0074680500000000 ] - [ 0.0000923300000000, -0.0057739400000000, 0.0011536200000000 ] - [ 0.0005113600000000, -0.0030119000000000, 0.0058868600000000 ] - [ -0.0006203300000000, -0.0025153100000000, -0.0045520000000000 ] - [ -0.0002645200000000, 0.0035187300000000, -0.0013583200000000 ] - [ 0.0001905500000000, 0.0024933400000000, 0.0005966600000000 ] - [ 0.0078999200000000, 0.0015795700000000, 0.0077311700000000 ] - [ -0.0015225900000000, 0.0018155800000000, -0.0025432000000000 ] - [ -0.0008393000000000, -0.0023361100000000, -0.0011827300000000 ] - [ 0.0007107500000000, -0.0015512900000000, -0.0011803900000000 ] - [ -0.0004834400000000, -0.0018839200000000, 0.0015099400000000 ] - [ 0.0011954400000000, -0.0012674600000000, 0.0012482300000000 ] - [ 0.0050856000000000, -0.0008169100000000, -0.0109178600000000 ] - [ 0.0001723100000000, 0.0011983300000000, 0.0015841400000000 ] - [ -0.0013977600000000, 0.0044158700000000, -0.0003683600000000 ] - [ -0.0019054200000000, 0.0033719100000000, 0.0003649900000000 ] - [ -0.0002893000000000, -0.0017450700000000, 0.0001329100000000 ] - [ -0.0001781900000000, -0.0012820700000000, -0.0000539400000000 ] - [ -0.0858031500000000, 0.1323167400000000, -0.0013153900000000 ] - [ 0.0001007700000000, 0.0011431200000000, -0.0004396600000000 ] - [ 0.0004191700000000, -0.0068152700000000, -0.0000172700000000 ] - [ 0.0003888900000000, -0.0019710600000000, -0.0000348200000000 ] - [ -0.0056482200000000, -0.0138040500000000, -0.0005754000000000 ] - [ 0.0023752400000000, 0.0008750600000000, -0.0002464500000000 ] - [ 0.0034681800000000, -0.0236705300000000, -0.0000271000000000 ] - [ 0.0005854300000000, 0.0002823500000000, -0.0000483000000000 ] - [ 0.0002845000000000, 0.0009284200000000, -0.0003986300000000 ] - [ 0.0010981200000000, 0.0003101400000000, 0.0106436100000000 ] - [ 0.0001642200000000, -0.0010367700000000, -0.0002345400000000 ] - [ -0.0008355300000000, -0.0017619100000000, -0.0018970900000000 ] - [ 0.0011786500000000, -0.0013708300000000, -0.0010098600000000 ] - [ 0.0014914600000000, -0.0014905300000000, 0.0007859000000000 ] - [ 0.0007875200000000, -0.0012679300000000, 0.0007070300000000 ] - [ 0.0006281600000000, -0.0010641200000000, 0.0001077200000000 ] - [ 0.0008659400000000, 0.0033644200000000, -0.0008250700000000 ] - [ 0.0006478800000000, 0.0034442000000000, 0.0006552700000000 ] - [ -0.0006673400000000, -0.0015687300000000, -0.0002723000000000 ] - [ -0.0007800500000000, -0.0013990200000000, 0.0000731000000000 ] - [ 0.0000065400000000, -0.0011663200000000, -0.0014453200000000 ] - [ -0.0002630100000000, -0.0010266000000000, 0.0007690900000000 ] - [ 0.0005008900000000, -0.0011771800000000, 0.0016841500000000 ] - [ 0.0000687200000000, -0.0010330100000000, -0.0006546900000000 ] - [ 0.0044510000000000, -0.0022831700000000, -0.0090536400000000 ] - [ -0.0013282500000000, 0.0007992500000000, 0.0004210600000000 ] - [ -0.0009337900000000, -0.0021334300000000, 0.0015023900000000 ] - [ 0.0006604400000000, -0.0008667800000000, 0.0006343800000000 ] - [ -0.0032236500000000, 0.0062822000000000, 0.0006351000000000 ] - [ 0.0054684600000000, 0.0060558500000000, 0.0010276000000000 ] - [ -0.0008094200000000, -0.0028591700000000, 0.0000760900000000 ] - [ -0.0026212000000000, -0.0049898500000000, -0.0001067700000000 ] - [ -0.0015341600000000, -0.0000587400000000, 0.0004163500000000 ] - [ 0.0110386300000000, -0.0123756800000000, 0.0014222100000000 ] - [ 0.0054972100000000, -0.0015313000000000, -0.0007348100000000 ] - [ -0.0032046000000000, 0.0006712500000000, -0.0006712500000000 ]- atom: 45 displacement: [ -0.0057427265704966, 0.0000000000000000, 0.0081866410411421 ] forces: - [ -0.0063829300000000, -0.0008100900000000, 0.0029089300000000 ] - [ 0.0023060000000000, -0.0001068900000000, -0.0007672900000000 ] - [ -0.0006301200000000, -0.0002910400000000, 0.0009660500000000 ] - [ 0.0006885700000000, 0.0000234800000000, -0.0002778400000000 ] - [ -0.0003642800000000, -0.0014243800000000, -0.0001954500000000 ] - [ 0.0003130000000000, 0.0000999700000000, -0.0000396100000000 ] - [ -0.0046661200000000, -0.0016098100000000, 0.0074745000000000 ] - [ 0.0010650800000000, -0.0002838400000000, 0.0004362500000000 ] - [ 0.0022154700000000, 0.0059030800000000, -0.0049428000000000 ] - [ 0.0003649600000000, -0.0003105200000000, 0.0004499500000000 ] - [ 0.0009441800000000, -0.0029481100000000, -0.0005025900000000 ] - [ 0.0001167100000000, 0.0000523000000000, 0.0000361500000000 ] - [ 0.0029380200000000, -0.0005912200000000, -0.0024666500000000 ] - [ -0.0067558700000000, -0.0011280700000000, 0.0010737200000000 ] - [ 0.0002313200000000, -0.0000683900000000, -0.0004090500000000 ] - [ -0.0007779300000000, -0.0002053400000000, 0.0007374300000000 ] - [ 0.0056920600000000, 0.0038503600000000, 0.0011310100000000 ] - [ -0.0094019900000000, 0.0047369500000000, 0.0073943100000000 ] - [ 0.0014954800000000, -0.0011904100000000, -0.0000194200000000 ] - [ -0.0026000900000000, -0.0000481700000000, 0.0013429900000000 ] - [ -0.0010982200000000, -0.0006119700000000, 0.0001378800000000 ] - [ 0.0009185600000000, -0.0000566100000000, -0.0007277000000000 ] - [ -0.0035771300000000, 0.0011490000000000, -0.0004395200000000 ] - [ 0.0035510600000000, 0.0005669400000000, -0.0089040600000000 ] - [ -0.0013007200000000, -0.0003352500000000, 0.0007850100000000 ] - [ 0.0025006300000000, -0.0010203800000000, -0.0005277900000000 ] - [ -0.0536714600000000, 0.0288152400000000, 0.0292514200000000 ] - [ 0.0040923300000000, 0.0020699300000000, 0.0003754100000000 ] - [ 0.0018167000000000, -0.0015700400000000, -0.0074240300000000 ] - [ -0.0010750700000000, 0.0005365600000000, -0.0017211700000000 ] - [ 0.0007775400000000, 0.0009353400000000, -0.0019690500000000 ] - [ -0.0008275200000000, -0.0010415500000000, -0.0000091000000000 ] - [ 0.0049463700000000, -0.0012336700000000, -0.0042611200000000 ] - [ -0.0036169100000000, -0.0001544500000000, 0.0018622200000000 ] - [ 0.0002827900000000, 0.0002885000000000, -0.0007021700000000 ] - [ -0.0008029500000000, 0.0003821300000000, 0.0001543400000000 ] - [ 0.0002523200000000, -0.0003176700000000, 0.0002497000000000 ] - [ -0.0004191500000000, 0.0002736500000000, -0.0000305500000000 ] - [ -0.0070274100000000, 0.0107809800000000, 0.0161537400000000 ] - [ -0.0005364800000000, -0.0003931300000000, -0.0001367400000000 ] - [ 0.0002743200000000, 0.0010140500000000, 0.0053468200000000 ] - [ -0.0004493300000000, -0.0002572400000000, 0.0012504500000000 ] - [ -0.0005376300000000, 0.0004006500000000, 0.0003016400000000 ] - [ -0.0009443300000000, 0.0008260100000000, 0.0000981600000000 ] - [ 0.0987164400000000, -0.0501079800000000, -0.0530921100000000 ] - [ -0.0029738900000000, 0.0000952700000000, -0.0002790200000000 ] - [ 0.0002505400000000, -0.0000664400000000, -0.0004010400000000 ] - [ -0.0009061300000000, -0.0000705800000000, -0.0000384400000000 ] - [ 0.0037702600000000, 0.0006417300000000, -0.0016544000000000 ] - [ -0.0015715300000000, -0.0007616400000000, -0.0000232100000000 ] - [ 0.0047376100000000, 0.0029851500000000, -0.0044906200000000 ] - [ -0.0002046400000000, 0.0002335500000000, -0.0000656100000000 ] - [ -0.0015104000000000, -0.0002957900000000, 0.0019486100000000 ] - [ 0.0040175100000000, -0.0034151300000000, 0.0017840700000000 ] - [ -0.0004816000000000, 0.0000968100000000, 0.0003386600000000 ] - [ 0.0006730600000000, 0.0005967700000000, -0.0005316300000000 ] - [ -0.0002500500000000, 0.0000255000000000, 0.0016274800000000 ] - [ 0.0017743800000000, -0.0011385300000000, 0.0002275700000000 ] - [ -0.0018051400000000, -0.0002882300000000, 0.0029035800000000 ] - [ 0.0018558700000000, -0.0000786100000000, 0.0004019400000000 ] - [ -0.0028394400000000, -0.0008514100000000, 0.0024040800000000 ] - [ 0.0011925600000000, 0.0004877800000000, 0.0001494800000000 ] - [ -0.0008243500000000, 0.0004824700000000, 0.0005014900000000 ] - [ 0.0001958400000000, 0.0008274100000000, -0.0002086700000000 ] - [ 0.0011334600000000, 0.0007650600000000, 0.0009778100000000 ] - [ -0.0002033400000000, -0.0008956300000000, 0.0007714600000000 ] - [ 0.0012850200000000, -0.0015042000000000, 0.0010813600000000 ] - [ 0.0006493700000000, 0.0004660000000000, 0.0013728000000000 ] - [ -0.0044163500000000, 0.0058270900000000, 0.0058578800000000 ] - [ 0.0009169700000000, -0.0004296600000000, -0.0006105800000000 ] - [ 0.0000452300000000, -0.0023201700000000, 0.0002199300000000 ] - [ 0.0000871800000000, 0.0003128200000000, 0.0002194600000000 ] - [ -0.0185222700000000, -0.0037242000000000, 0.0005200700000000 ] - [ -0.0063779000000000, -0.0008238500000000, -0.0027126500000000 ] - [ -0.0007935500000000, -0.0000334800000000, -0.0002465900000000 ] - [ -0.0004200400000000, 0.0005639100000000, -0.0001183900000000 ] - [ 0.0005619100000000, -0.0008968200000000, -0.0001182300000000 ] - [ -0.0045006800000000, 0.0054982700000000, -0.0002643400000000 ] - [ -0.0034635500000000, 0.0040697400000000, -0.0003581100000000 ] - [ -0.0001181600000000, -0.0009698400000000, -0.0015384100000000 ]- atom: 45 displacement: [ 0.0057427265704966, 0.0000000000000000, -0.0081866410411421 ] forces: - [ 0.0059872900000000, 0.0008540500000000, -0.0027696400000000 ] - [ -0.0026886300000000, 0.0001723200000000, 0.0009483000000000 ] - [ 0.0002482000000000, 0.0003580200000000, -0.0007925100000000 ] - [ -0.0010703200000000, 0.0000241500000000, 0.0004657500000000 ] - [ 0.0007487200000000, 0.0014786400000000, -0.0000069300000000 ] - [ 0.0000556100000000, -0.0000413400000000, -0.0001518000000000 ] - [ 0.0054262800000000, 0.0021173400000000, -0.0081938900000000 ] - [ -0.0007096100000000, 0.0003446900000000, -0.0006230200000000 ] - [ -0.0018534400000000, -0.0059320900000000, 0.0047518800000000 ] - [ 0.0000191500000000, 0.0002499800000000, -0.0006348400000000 ] - [ -0.0005758700000000, 0.0028798400000000, 0.0003318100000000 ] - [ 0.0002645700000000, -0.0001119500000000, -0.0002239800000000 ] - [ -0.0032944800000000, 0.0005379500000000, 0.0026641400000000 ] - [ 0.0063925000000000, 0.0011084600000000, -0.0008177100000000 ] - [ -0.0005971200000000, 0.0000090700000000, 0.0006033600000000 ] - [ 0.0003918900000000, 0.0001387000000000, -0.0005427100000000 ] - [ -0.0056841300000000, -0.0038368200000000, -0.0011245600000000 ] - [ 0.0093926900000000, -0.0048097000000000, -0.0072827000000000 ] - [ -0.0014974400000000, 0.0011847500000000, 0.0000240300000000 ] - [ 0.0026333000000000, 0.0000557900000000, -0.0013550200000000 ] - [ 0.0011042100000000, 0.0006089900000000, -0.0001357200000000 ] - [ -0.0009245200000000, 0.0000526100000000, 0.0007236400000000 ] - [ 0.0036186000000000, -0.0011489700000000, 0.0004073500000000 ] - [ -0.0035687500000000, -0.0005612900000000, 0.0088806300000000 ] - [ 0.0012706100000000, 0.0003153000000000, -0.0007685700000000 ] - [ -0.0024783500000000, 0.0010135400000000, 0.0005130900000000 ] - [ 0.0516183200000000, -0.0270395700000000, -0.0291888100000000 ] - [ -0.0040895800000000, -0.0020625300000000, -0.0004078600000000 ] - [ -0.0018098600000000, 0.0015970900000000, 0.0074383300000000 ] - [ 0.0010647100000000, -0.0005322300000000, 0.0017459900000000 ] - [ -0.0007619100000000, -0.0009704100000000, 0.0019848600000000 ] - [ 0.0008119100000000, 0.0010407800000000, 0.0000115100000000 ] - [ -0.0050329500000000, 0.0012288600000000, 0.0036530200000000 ] - [ 0.0035032000000000, 0.0001882500000000, -0.0024908400000000 ] - [ -0.0004200000000000, -0.0002519300000000, 0.0000450400000000 ] - [ 0.0006605900000000, -0.0003481900000000, -0.0007969700000000 ] - [ -0.0001055200000000, 0.0002806200000000, 0.0003902100000000 ] - [ 0.0005555500000000, -0.0003093600000000, 0.0006830400000000 ] - [ 0.0070763200000000, -0.0106158600000000, -0.0152359200000000 ] - [ 0.0006707600000000, 0.0003627500000000, 0.0007940600000000 ] - [ -0.0018098700000000, -0.0001360600000000, -0.0053451800000000 ] - [ -0.0010436200000000, 0.0011332700000000, -0.0012040900000000 ] - [ -0.0009829300000000, 0.0004914300000000, -0.0002566400000000 ] - [ -0.0005599100000000, 0.0000587700000000, -0.0000553600000000 ] - [ -0.0974358100000000, 0.0470067000000000, 0.0531232300000000 ] - [ 0.0023735400000000, -0.0009445400000000, 0.0001150200000000 ] - [ -0.0008522400000000, -0.0007824600000000, 0.0002409200000000 ] - [ 0.0003086100000000, -0.0007789600000000, -0.0001257700000000 ] - [ -0.0022389700000000, 0.0003039500000000, 0.0016077000000000 ] - [ 0.0030713600000000, 0.0016396000000000, -0.0000229100000000 ] - [ -0.0032024900000000, -0.0021704400000000, 0.0044314700000000 ] - [ 0.0017116100000000, 0.0006539500000000, 0.0000193300000000 ] - [ 0.0013656600000000, 0.0002523400000000, -0.0026075400000000 ] - [ -0.0041455300000000, 0.0033812700000000, -0.0024719400000000 ] - [ 0.0003387300000000, -0.0001277800000000, -0.0010020300000000 ] - [ -0.0008118700000000, -0.0006289700000000, -0.0001266600000000 ] - [ 0.0017575600000000, -0.0009193100000000, -0.0016744000000000 ] - [ -0.0002649700000000, 0.0002498000000000, -0.0002735400000000 ] - [ 0.0033151000000000, -0.0005759600000000, -0.0029696300000000 ] - [ -0.0003417900000000, -0.0008138600000000, -0.0004442600000000 ] - [ 0.0022436700000000, 0.0016931500000000, -0.0025685500000000 ] - [ -0.0017884600000000, 0.0003670500000000, -0.0003053200000000 ] - [ 0.0002296900000000, 0.0003727100000000, -0.0006649100000000 ] - [ -0.0007925400000000, 0.0000232800000000, 0.0000490200000000 ] - [ -0.0005516300000000, -0.0016259000000000, -0.0008094600000000 ] - [ 0.0008075700000000, 0.0000444600000000, -0.0006136700000000 ] - [ -0.0007159700000000, 0.0006598400000000, -0.0009272000000000 ] - [ -0.0000392500000000, -0.0013052800000000, -0.0012043500000000 ] - [ 0.0045948100000000, -0.0058642800000000, -0.0052131800000000 ] - [ -0.0007667300000000, 0.0004632800000000, 0.0012583100000000 ] - [ 0.0000920400000000, 0.0023911700000000, 0.0004445200000000 ] - [ 0.0000595600000000, -0.0002773300000000, 0.0004351500000000 ] - [ 0.0167831400000000, 0.0027771400000000, -0.0004933600000000 ] - [ 0.0048478400000000, -0.0000845200000000, 0.0027810900000000 ] - [ -0.0007059600000000, -0.0008481200000000, 0.0002896800000000 ] - [ -0.0010962600000000, -0.0014491900000000, 0.0001668800000000 ] - [ 0.0000437600000000, 0.0017412600000000, 0.0002757400000000 ] - [ 0.0050638300000000, -0.0046002600000000, 0.0004053800000000 ] - [ 0.0040790800000000, -0.0032246000000000, 0.0005050700000000 ] - [ 0.0007071400000000, 0.0018231400000000, 0.0017153700000000 ]