# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8073a5e5-53d0-46a9-997e-706340384134/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 Ca2B6O11 / P2_1/c (14) / materials id 27657](https://mdr.nims.go.jp/datasets/a53d0f52-61ec-4232-abc6-a4484f07a102) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.584812090000000, 0.000000000000000, 0.007636530000000 ] # a - [ 0.000000000000000, 10.715703810000001, 0.000000000000000 ] # b - [ -3.183391690000000, 0.000000000000000, 8.029488790000000 ] # c points: - symbol: B # 1 coordinates: [ 0.582518000000000, 0.919943800000000, 0.730952370000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.714010210000000, 0.935973360000000, 0.039094270000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.285989790000000, 0.435973360000000, 0.460905730000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.285989790000000, 0.064026640000000, 0.960905730000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.714010210000000, 0.564026640000000, 0.539094270000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.284284210000000, 0.655194050000000, 0.100087350000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.715715790000000, 0.155194050000000, 0.399912650000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.715715790000000, 0.344805950000000, 0.899912650000000 ] mass: 10.811000 - symbol: B # 9 coordinates: [ 0.284284210000000, 0.844805950000000, 0.600087350000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.417482000000000, 0.419943800000000, 0.769047630000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.417482000000000, 0.080056200000000, 0.269047630000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.582518000000000, 0.580056200000000, 0.230952370000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.990683570000000, 0.749917460000000, 0.512039000000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.009316430000000, 0.249917460000000, 0.987961000000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.009316430000000, 0.250082540000000, 0.487961000000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.990683570000000, 0.750082540000000, 0.012039000000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.239923670000000, 0.615662110000000, 0.622649010000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.760076330000000, 0.115662110000000, 0.877350990000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.760076330000000, 0.384337890000000, 0.377350990000000 ] mass: 10.811000 - symbol: B # 20 coordinates: [ 0.239923670000000, 0.884337890000000, 0.122649010000000 ] mass: 10.811000 - symbol: B # 21 coordinates: [ 0.803131230000000, 0.763576740000000, 0.691864290000000 ] mass: 10.811000 - symbol: B # 22 coordinates: [ 0.196868770000000, 0.263576740000000, 0.808135710000000 ] mass: 10.811000 - symbol: B # 23 coordinates: [ 0.196868770000000, 0.236423260000000, 0.308135710000000 ] mass: 10.811000 - symbol: B # 24 coordinates: [ 0.803131230000000, 0.736423260000000, 0.191864290000000 ] mass: 10.811000 - symbol: O # 25 coordinates: [ 0.072579840000000, 0.302998030000000, 0.653955630000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.855883400000000, 0.806323360000000, 0.554927140000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.144116600000000, 0.306323360000000, 0.945072860000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.144116600000000, 0.193676640000000, 0.445072860000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.855883400000000, 0.693676640000000, 0.054927140000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.112466370000000, 0.864686910000000, 0.527040930000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.887533630000000, 0.364686910000000, 0.972959070000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.887533630000000, 0.135313090000000, 0.472959070000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.777071110000000, 0.624209460000000, 0.692874180000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.222928890000000, 0.124209460000000, 0.807125820000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.222928890000000, 0.375790540000000, 0.307125820000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.777071110000000, 0.875790540000000, 0.192874180000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.326847910000000, 0.535510140000000, 0.766841120000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.673152090000000, 0.035510140000000, 0.733158880000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.673152090000000, 0.464489860000000, 0.233158880000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.326847910000000, 0.964489860000000, 0.266841120000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.635742520000000, 0.819364040000000, 0.650278760000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.364257480000000, 0.319364040000000, 0.849721240000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.364257480000000, 0.180635960000000, 0.349721240000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.635742520000000, 0.680635960000000, 0.150278760000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.601099410000000, 0.879894980000000, 0.902298080000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.398900590000000, 0.379894980000000, 0.597701920000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.398900590000000, 0.120105020000000, 0.097701920000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.601099410000000, 0.620105020000000, 0.402298080000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.927420160000000, 0.802998030000000, 0.846044370000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.112466370000000, 0.635313090000000, 0.027040930000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.072579840000000, 0.197001970000000, 0.153955630000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.927420160000000, 0.697001970000000, 0.346044370000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.346038370000000, 0.726502220000000, 0.638988680000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.653961630000000, 0.226502220000000, 0.861011320000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.653961630000000, 0.273497780000000, 0.361011320000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.346038370000000, 0.773497780000000, 0.138988680000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.218458100000000, 0.949411610000000, 0.963619460000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.080196330000000, 0.847060040000000, 0.127885040000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.781541900000000, 0.050588390000000, 0.036380540000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.218458100000000, 0.550588390000000, 0.463619460000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.397202400000000, 0.942718090000000, 0.637257530000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.602797600000000, 0.442718090000000, 0.862742470000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.602797600000000, 0.057281910000000, 0.362742470000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.397202400000000, 0.557281910000000, 0.137257530000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.080196330000000, 0.652939960000000, 0.627885040000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.919803670000000, 0.152939960000000, 0.872114960000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.919803670000000, 0.347060040000000, 0.372114960000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.781541900000000, 0.449411610000000, 0.536380540000000 ] mass: 15.999400 - symbol: Ca # 69 coordinates: [ 0.585342470000000, 0.838512790000000, 0.358225600000000 ] mass: 40.078000 - symbol: Ca # 70 coordinates: [ 0.414657530000000, 0.338512790000000, 0.141774400000000 ] mass: 40.078000 - symbol: Ca # 71 coordinates: [ 0.414657530000000, 0.161487210000000, 0.641774400000000 ] mass: 40.078000 - symbol: Ca # 72 coordinates: [ 0.585342470000000, 0.661487210000000, 0.858225600000000 ] mass: 40.078000 - symbol: Ca # 73 coordinates: [ 0.974851010000000, 0.508311250000000, 0.219853000000000 ] mass: 40.078000 - symbol: Ca # 74 coordinates: [ 0.025148990000000, 0.008311250000000, 0.280147000000000 ] mass: 40.078000 - symbol: Ca # 75 coordinates: [ 0.025148990000000, 0.491688750000000, 0.780147000000000 ] mass: 40.078000 - symbol: Ca # 76 coordinates: [ 0.974851010000000, 0.991688750000000, 0.719853000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.116443719992722, 0.000000000000000, 0.046165575452222 ] # a* - [ 0.000000000000000, 0.093320981778797, 0.000000000000000 ] # b* - [ -0.000110745028020, 0.000000000000000, 0.124497023576776 ] # c*unit_cell: lattice: - [ 8.584812090000000, 0.000000000000000, 0.007636530000000 ] # a - [ 0.000000000000000, 10.715703810000001, 0.000000000000000 ] # b - [ -3.183391690000000, 0.000000000000000, 8.029488790000000 ] # c points: - symbol: B # 1 coordinates: [ 0.582518000000000, 0.919943800000000, 0.730952370000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.714010210000000, 0.935973360000000, 0.039094270000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.285989790000000, 0.435973360000000, 0.460905730000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.285989790000000, 0.064026640000000, 0.960905730000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.714010210000000, 0.564026640000000, 0.539094270000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.284284210000000, 0.655194050000000, 0.100087350000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.715715790000000, 0.155194050000000, 0.399912650000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.715715790000000, 0.344805950000000, 0.899912650000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.284284210000000, 0.844805950000000, 0.600087350000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.417482000000000, 0.419943800000000, 0.769047630000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.417482000000000, 0.080056200000000, 0.269047630000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.582518000000000, 0.580056200000000, 0.230952370000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.990683570000000, 0.749917460000000, 0.512039000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.009316430000000, 0.249917460000000, 0.987961000000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.009316430000000, 0.250082540000000, 0.487961000000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.990683570000000, 0.750082540000000, 0.012039000000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.239923670000000, 0.615662110000000, 0.622649010000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.760076330000000, 0.115662110000000, 0.877350990000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.760076330000000, 0.384337890000000, 0.377350990000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.239923670000000, 0.884337890000000, 0.122649010000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.803131230000000, 0.763576740000000, 0.691864290000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.196868770000000, 0.263576740000000, 0.808135710000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.196868770000000, 0.236423260000000, 0.308135710000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.803131230000000, 0.736423260000000, 0.191864290000000 ] mass: 10.811000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.072579840000000, 0.302998030000000, 0.653955630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.855883400000000, 0.806323360000000, 0.554927140000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.144116600000000, 0.306323360000000, 0.945072860000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.144116600000000, 0.193676640000000, 0.445072860000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.855883400000000, 0.693676640000000, 0.054927140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.112466370000000, 0.864686910000000, 0.527040930000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.887533630000000, 0.364686910000000, 0.972959070000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.887533630000000, 0.135313090000000, 0.472959070000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.777071110000000, 0.624209460000000, 0.692874180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.222928890000000, 0.124209460000000, 0.807125820000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.222928890000000, 0.375790540000000, 0.307125820000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.777071110000000, 0.875790540000000, 0.192874180000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.326847910000000, 0.535510140000000, 0.766841120000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.673152090000000, 0.035510140000000, 0.733158880000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.673152090000000, 0.464489860000000, 0.233158880000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.326847910000000, 0.964489860000000, 0.266841120000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.635742520000000, 0.819364040000000, 0.650278760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.364257480000000, 0.319364040000000, 0.849721240000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.364257480000000, 0.180635960000000, 0.349721240000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.635742520000000, 0.680635960000000, 0.150278760000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.601099410000000, 0.879894980000000, 0.902298080000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.398900590000000, 0.379894980000000, 0.597701920000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.398900590000000, 0.120105020000000, 0.097701920000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.601099410000000, 0.620105020000000, 0.402298080000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.927420160000000, 0.802998030000000, 0.846044370000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.112466370000000, 0.635313090000000, 0.027040930000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.072579840000000, 0.197001970000000, 0.153955630000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.927420160000000, 0.697001970000000, 0.346044370000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.346038370000000, 0.726502220000000, 0.638988680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.653961630000000, 0.226502220000000, 0.861011320000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.653961630000000, 0.273497780000000, 0.361011320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.346038370000000, 0.773497780000000, 0.138988680000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.218458100000000, 0.949411610000000, 0.963619460000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.080196330000000, 0.847060040000000, 0.127885040000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.781541900000000, 0.050588390000000, 0.036380540000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.218458100000000, 0.550588390000000, 0.463619460000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.397202400000000, 0.942718090000000, 0.637257530000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.602797600000000, 0.442718090000000, 0.862742470000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.602797600000000, 0.057281910000000, 0.362742470000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.397202400000000, 0.557281910000000, 0.137257530000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.080196330000000, 0.652939960000000, 0.627885040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.919803670000000, 0.152939960000000, 0.872114960000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.919803670000000, 0.347060040000000, 0.372114960000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.781541900000000, 0.449411610000000, 0.536380540000000 ] mass: 15.999400 reduced_to: 68 - symbol: Ca # 69 coordinates: [ 0.585342470000000, 0.838512790000000, 0.358225600000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.414657530000000, 0.338512790000000, 0.141774400000000 ] mass: 40.078000 reduced_to: 70 - symbol: Ca # 71 coordinates: [ 0.414657530000000, 0.161487210000000, 0.641774400000000 ] mass: 40.078000 reduced_to: 71 - symbol: Ca # 72 coordinates: [ 0.585342470000000, 0.661487210000000, 0.858225600000000 ] mass: 40.078000 reduced_to: 72 - symbol: Ca # 73 coordinates: [ 0.974851010000000, 0.508311250000000, 0.219853000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 74 coordinates: [ 0.025148990000000, 0.008311250000000, 0.280147000000000 ] mass: 40.078000 reduced_to: 74 - symbol: Ca # 75 coordinates: [ 0.025148990000000, 0.491688750000000, 0.780147000000000 ] mass: 40.078000 reduced_to: 75 - symbol: Ca # 76 coordinates: [ 0.974851010000000, 0.991688750000000, 0.719853000000000 ] mass: 40.078000 reduced_to: 76supercell: lattice: - [ 8.584812090000000, 0.000000000000000, 0.007636530000000 ] # a - [ 0.000000000000000, 10.715703810000001, 0.000000000000000 ] # b - [ -3.183391690000000, 0.000000000000000, 8.029488790000000 ] # c points: - symbol: B # 1 coordinates: [ 0.582518000000000, 0.919943800000000, 0.730952370000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.714010210000000, 0.935973360000000, 0.039094270000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.285989790000000, 0.435973360000000, 0.460905730000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.285989790000000, 0.064026640000000, 0.960905730000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.714010210000000, 0.564026640000000, 0.539094270000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.284284210000000, 0.655194050000000, 0.100087350000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.715715790000000, 0.155194050000000, 0.399912650000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.715715790000000, 0.344805950000000, 0.899912650000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.284284210000000, 0.844805950000000, 0.600087350000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.417482000000000, 0.419943800000000, 0.769047630000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.417482000000000, 0.080056200000000, 0.269047630000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.582518000000000, 0.580056200000000, 0.230952370000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.990683570000000, 0.749917460000000, 0.512039000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.009316430000000, 0.249917460000000, 0.987961000000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.009316430000000, 0.250082540000000, 0.487961000000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.990683570000000, 0.750082540000000, 0.012039000000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.239923670000000, 0.615662110000000, 0.622649010000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.760076330000000, 0.115662110000000, 0.877350990000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.760076330000000, 0.384337890000000, 0.377350990000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.239923670000000, 0.884337890000000, 0.122649010000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.803131230000000, 0.763576740000000, 0.691864290000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.196868770000000, 0.263576740000000, 0.808135710000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.196868770000000, 0.236423260000000, 0.308135710000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.803131230000000, 0.736423260000000, 0.191864290000000 ] mass: 10.811000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.072579840000000, 0.302998030000000, 0.653955630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.855883400000000, 0.806323360000000, 0.554927140000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.144116600000000, 0.306323360000000, 0.945072860000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.144116600000000, 0.193676640000000, 0.445072860000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.855883400000000, 0.693676640000000, 0.054927140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.112466370000000, 0.864686910000000, 0.527040930000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.887533630000000, 0.364686910000000, 0.972959070000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.887533630000000, 0.135313090000000, 0.472959070000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.777071110000000, 0.624209460000000, 0.692874180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.222928890000000, 0.124209460000000, 0.807125820000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.222928890000000, 0.375790540000000, 0.307125820000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.777071110000000, 0.875790540000000, 0.192874180000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.326847910000000, 0.535510140000000, 0.766841120000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.673152090000000, 0.035510140000000, 0.733158880000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.673152090000000, 0.464489860000000, 0.233158880000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.326847910000000, 0.964489860000000, 0.266841120000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.635742520000000, 0.819364040000000, 0.650278760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.364257480000000, 0.319364040000000, 0.849721240000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.364257480000000, 0.180635960000000, 0.349721240000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.635742520000000, 0.680635960000000, 0.150278760000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.601099410000000, 0.879894980000000, 0.902298080000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.398900590000000, 0.379894980000000, 0.597701920000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.398900590000000, 0.120105020000000, 0.097701920000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.601099410000000, 0.620105020000000, 0.402298080000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.927420160000000, 0.802998030000000, 0.846044370000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.112466370000000, 0.635313090000000, 0.027040930000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.072579840000000, 0.197001970000000, 0.153955630000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.927420160000000, 0.697001970000000, 0.346044370000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.346038370000000, 0.726502220000000, 0.638988680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.653961630000000, 0.226502220000000, 0.861011320000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.653961630000000, 0.273497780000000, 0.361011320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.346038370000000, 0.773497780000000, 0.138988680000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.218458100000000, 0.949411610000000, 0.963619460000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.080196330000000, 0.847060040000000, 0.127885040000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.781541900000000, 0.050588390000000, 0.036380540000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.218458100000000, 0.550588390000000, 0.463619460000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.397202400000000, 0.942718090000000, 0.637257530000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.602797600000000, 0.442718090000000, 0.862742470000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.602797600000000, 0.057281910000000, 0.362742470000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.397202400000000, 0.557281910000000, 0.137257530000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.080196330000000, 0.652939960000000, 0.627885040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.919803670000000, 0.152939960000000, 0.872114960000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.919803670000000, 0.347060040000000, 0.372114960000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.781541900000000, 0.449411610000000, 0.536380540000000 ] mass: 15.999400 reduced_to: 68 - symbol: Ca # 69 coordinates: [ 0.585342470000000, 0.838512790000000, 0.358225600000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.414657530000000, 0.338512790000000, 0.141774400000000 ] mass: 40.078000 reduced_to: 70 - symbol: Ca # 71 coordinates: [ 0.414657530000000, 0.161487210000000, 0.641774400000000 ] mass: 40.078000 reduced_to: 71 - symbol: Ca # 72 coordinates: [ 0.585342470000000, 0.661487210000000, 0.858225600000000 ] mass: 40.078000 reduced_to: 72 - symbol: Ca # 73 coordinates: [ 0.974851010000000, 0.508311250000000, 0.219853000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 74 coordinates: [ 0.025148990000000, 0.008311250000000, 0.280147000000000 ] mass: 40.078000 reduced_to: 74 - symbol: Ca # 75 coordinates: [ 0.025148990000000, 0.491688750000000, 0.780147000000000 ] mass: 40.078000 reduced_to: 75 - symbol: Ca # 76 coordinates: [ 0.974851010000000, 0.991688750000000, 0.719853000000000 ] mass: 40.078000 reduced_to: 76displacements:- atom: 1 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ -0.2865458700000000, -0.0015611500000000, 0.0140301300000000 ] - [ -0.0088226600000000, -0.0122509600000000, -0.0007759600000000 ] - [ -0.0010596900000000, 0.0010149000000000, -0.0000463500000000 ] - [ 0.0019725500000000, -0.0010211400000000, -0.0033770400000000 ] - [ 0.0008490500000000, -0.0025932300000000, -0.0027261800000000 ] - [ 0.0018810900000000, 0.0013569600000000, 0.0004240700000000 ] - [ 0.0010417500000000, 0.0019421800000000, -0.0014333600000000 ] - [ 0.0001981600000000, 0.0034786800000000, 0.0001366000000000 ] - [ 0.0403171600000000, 0.0367469000000000, 0.0162383900000000 ] - [ -0.0025019300000000, 0.0008338500000000, -0.0011058500000000 ] - [ -0.0043781800000000, -0.0008625600000000, -0.0013077300000000 ] - [ 0.0002275800000000, 0.0005520400000000, -0.0027514600000000 ] - [ 0.0122349600000000, 0.0051176700000000, 0.0008358500000000 ] - [ 0.0020558600000000, 0.0015045800000000, 0.0027916300000000 ] - [ 0.0025074900000000, 0.0001121500000000, -0.0004115700000000 ] - [ 0.0004178200000000, -0.0021070300000000, 0.0092134800000000 ] - [ 0.0061478900000000, 0.0090684400000000, 0.0008202600000000 ] - [ 0.0070378100000000, 0.0151204800000000, 0.0216766800000000 ] - [ 0.0010423800000000, -0.0003387000000000, -0.0010033900000000 ] - [ 0.0014832200000000, 0.0026430700000000, 0.0008192600000000 ] - [ 0.0272735200000000, -0.0198558600000000, -0.0057187900000000 ] - [ 0.0017003200000000, -0.0025338100000000, 0.0003741500000000 ] - [ 0.0007194200000000, -0.0008248800000000, 0.0024257100000000 ] - [ -0.0004682000000000, 0.0016323100000000, -0.0000053800000000 ] - [ -0.0015427200000000, 0.0007720400000000, 0.0000497700000000 ] - [ -0.0099085100000000, 0.0014612400000000, 0.0039407500000000 ] - [ -0.0020533700000000, 0.0005299400000000, 0.0001370300000000 ] - [ -0.0016438700000000, 0.0018454000000000, -0.0008748100000000 ] - [ 0.0024572400000000, -0.0005863200000000, -0.0014910100000000 ] - [ -0.0205045500000000, -0.0070018000000000, -0.0062139400000000 ] - [ -0.0005435300000000, -0.0014043000000000, -0.0006084200000000 ] - [ -0.0016675300000000, -0.0002213400000000, 0.0008903100000000 ] - [ -0.0033629300000000, 0.0077610200000000, 0.0006101700000000 ] - [ -0.0035379300000000, 0.0028108300000000, 0.0013330800000000 ] - [ -0.0001068200000000, -0.0002865000000000, -0.0008913000000000 ] - [ -0.0001743300000000, 0.0014603700000000, 0.0058886400000000 ] - [ 0.0001661500000000, -0.0027525800000000, 0.0013033100000000 ] - [ 0.0705708800000000, 0.0409151600000000, -0.0007152000000000 ] - [ -0.0003093100000000, -0.0005685300000000, 0.0009739800000000 ] - [ 0.0023704500000000, -0.0006751400000000, -0.0031027000000000 ] - [ 0.0689005900000000, -0.0395461900000000, -0.0170333300000000 ] - [ 0.0004589400000000, 0.0003923100000000, 0.0009360500000000 ] - [ 0.0010252900000000, 0.0007546600000000, -0.0005795700000000 ] - [ -0.0007393200000000, -0.0009092900000000, 0.0005977700000000 ] - [ 0.0507906700000000, 0.0099938100000000, -0.0193481800000000 ] - [ 0.0006678300000000, 0.0003518100000000, 0.0008714400000000 ] - [ 0.0007120400000000, 0.0008319600000000, 0.0019303000000000 ] - [ -0.0002075800000000, 0.0016675100000000, 0.0025015400000000 ] - [ -0.0065581200000000, 0.0040061800000000, -0.0083021400000000 ] - [ -0.0018201500000000, 0.0012421900000000, -0.0019815800000000 ] - [ -0.0012053500000000, 0.0001043100000000, -0.0023172400000000 ] - [ -0.0017173000000000, -0.0015995800000000, -0.0016372300000000 ] - [ -0.0004178400000000, -0.0208318200000000, 0.0005555300000000 ] - [ 0.0025851500000000, -0.0102734300000000, -0.0049261600000000 ] - [ -0.0001268000000000, -0.0005088200000000, 0.0005877800000000 ] - [ 0.0002460300000000, -0.0011282100000000, 0.0005210300000000 ] - [ -0.0027615200000000, -0.0003198800000000, 0.0008070400000000 ] - [ -0.0012515000000000, -0.0017508500000000, -0.0033838900000000 ] - [ 0.0048466100000000, 0.0059562300000000, -0.0080688100000000 ] - [ -0.0006998300000000, -0.0029419100000000, -0.0013427400000000 ] - [ 0.0567342200000000, -0.0069007900000000, 0.0117745400000000 ] - [ 0.0020217200000000, -0.0021225500000000, 0.0009704500000000 ] - [ 0.0011812700000000, -0.0013025800000000, 0.0032863900000000 ] - [ 0.0000229100000000, -0.0003091300000000, 0.0005485600000000 ] - [ -0.0047190500000000, -0.0018134100000000, -0.0000270400000000 ] - [ -0.0040718000000000, -0.0028493300000000, -0.0025716000000000 ] - [ -0.0012038000000000, 0.0000217200000000, 0.0002455200000000 ] - [ -0.0007543800000000, 0.0014375400000000, 0.0006644500000000 ] - [ -0.0013938800000000, 0.0003744600000000, -0.0102068500000000 ] - [ -0.0006870100000000, -0.0005222600000000, -0.0005027900000000 ] - [ -0.0091651400000000, -0.0165232700000000, -0.0020701200000000 ] - [ -0.0087836900000000, 0.0038936900000000, 0.0009825900000000 ] - [ 0.0002656800000000, 0.0002710100000000, 0.0012479900000000 ] - [ 0.0033214300000000, -0.0027701500000000, 0.0058560700000000 ] - [ 0.0028026800000000, 0.0000948500000000, -0.0000327700000000 ] - [ 0.0161601900000000, 0.0022948600000000, -0.0009057800000000 ]- atom: 1 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ 0.2902353800000000, -0.0003141100000000, -0.0092277900000000 ] - [ 0.0087153100000000, 0.0112504200000000, 0.0011776600000000 ] - [ 0.0010262300000000, -0.0019716600000000, -0.0004977700000000 ] - [ -0.0020084800000000, 0.0019797000000000, 0.0028578800000000 ] - [ -0.0008140100000000, 0.0035527000000000, 0.0032726200000000 ] - [ -0.0003317600000000, -0.0006493700000000, 0.0000008100000000 ] - [ -0.0025848700000000, -0.0012320800000000, 0.0010135700000000 ] - [ -0.0017383200000000, -0.0041902900000000, -0.0005580800000000 ] - [ -0.0392760400000000, -0.0374185500000000, -0.0161762600000000 ] - [ 0.0027936300000000, -0.0015521300000000, 0.0015410300000000 ] - [ 0.0046624800000000, 0.0015753900000000, 0.0017476000000000 ] - [ -0.0004946900000000, 0.0001745600000000, 0.0023218700000000 ] - [ -0.0114269400000000, -0.0055826500000000, 0.0002606300000000 ] - [ -0.0028618400000000, -0.0019771100000000, -0.0039027100000000 ] - [ -0.0033103100000000, 0.0003605300000000, -0.0007154900000000 ] - [ 0.0003703100000000, 0.0025554700000000, -0.0080299400000000 ] - [ -0.0061235900000000, -0.0089723000000000, -0.0004685900000000 ] - [ -0.0070905500000000, -0.0148153700000000, -0.0220064700000000 ] - [ -0.0011092800000000, 0.0001846800000000, 0.0006471500000000 ] - [ -0.0014176500000000, -0.0028115400000000, -0.0004472300000000 ] - [ -0.0282427900000000, 0.0200948200000000, 0.0044718900000000 ] - [ -0.0006591700000000, 0.0031412500000000, 0.0006762700000000 ] - [ 0.0003210600000000, 0.0002327300000000, -0.0013754800000000 ] - [ -0.0005972500000000, -0.0021813200000000, -0.0010599500000000 ] - [ 0.0005400000000000, -0.0003318400000000, 0.0003174100000000 ] - [ 0.0106195400000000, -0.0009717500000000, -0.0039032000000000 ] - [ 0.0013608700000000, -0.0000786300000000, -0.0001533600000000 ] - [ 0.0009470500000000, -0.0022969500000000, 0.0008652600000000 ] - [ -0.0017345700000000, 0.0001276100000000, 0.0014953300000000 ] - [ 0.0192361200000000, 0.0063728100000000, 0.0054694400000000 ] - [ 0.0017463700000000, 0.0008607500000000, 0.0013481600000000 ] - [ 0.0028718900000000, 0.0007546300000000, -0.0001402200000000 ] - [ 0.0040370000000000, -0.0077204700000000, -0.0005641100000000 ] - [ 0.0029155800000000, -0.0027405100000000, -0.0013535200000000 ] - [ -0.0005238100000000, 0.0002000000000000, 0.0008853000000000 ] - [ 0.0008613600000000, -0.0015738400000000, -0.0057924800000000 ] - [ -0.0001802400000000, 0.0040140100000000, -0.0019844600000000 ] - [ -0.0693423800000000, -0.0371190900000000, 0.0014339300000000 ] - [ 0.0003190400000000, -0.0006848700000000, -0.0003013900000000 ] - [ -0.0023832900000000, -0.0005718400000000, 0.0024304500000000 ] - [ -0.0676646600000000, 0.0378330600000000, 0.0151767700000000 ] - [ -0.0006860300000000, -0.0000710500000000, -0.0004081300000000 ] - [ -0.0012504500000000, -0.0010800300000000, 0.0011095600000000 ] - [ 0.0009570400000000, 0.0005643500000000, -0.0011160100000000 ] - [ -0.0504635600000000, -0.0102199900000000, 0.0183064100000000 ] - [ -0.0009841800000000, -0.0005415700000000, 0.0001934600000000 ] - [ -0.0010323700000000, -0.0006443500000000, -0.0008736800000000 ] - [ 0.0005194000000000, -0.0014864300000000, -0.0035708900000000 ] - [ 0.0075594100000000, -0.0035071200000000, 0.0079244200000000 ] - [ 0.0006114800000000, -0.0006975400000000, 0.0012265200000000 ] - [ 0.0002033800000000, -0.0005465400000000, 0.0026818300000000 ] - [ 0.0027264900000000, 0.0011444500000000, 0.0012879300000000 ] - [ 0.0005724100000000, 0.0209276800000000, -0.0008182400000000 ] - [ -0.0026982300000000, 0.0102396400000000, 0.0051909600000000 ] - [ 0.0000314500000000, 0.0005147800000000, -0.0003171200000000 ] - [ -0.0001568500000000, 0.0011355200000000, -0.0007982900000000 ] - [ 0.0021153700000000, 0.0000306500000000, -0.0000270500000000 ] - [ 0.0011495300000000, 0.0012954900000000, 0.0024621200000000 ] - [ -0.0041532100000000, -0.0056095800000000, 0.0072720700000000 ] - [ 0.0000545600000000, 0.0032475700000000, 0.0021512800000000 ] - [ -0.0628327900000000, 0.0081292400000000, -0.0153250300000000 ] - [ -0.0018943700000000, 0.0025444700000000, -0.0008935600000000 ] - [ -0.0010466300000000, 0.0008796600000000, -0.0032033700000000 ] - [ -0.0001645700000000, -0.0001172900000000, -0.0006322200000000 ] - [ 0.0046291900000000, 0.0022701100000000, -0.0008720100000000 ] - [ 0.0042173000000000, 0.0032971800000000, 0.0034912100000000 ] - [ 0.0013126500000000, -0.0004774700000000, 0.0006638700000000 ] - [ 0.0014027400000000, -0.0017243000000000, -0.0014681800000000 ] - [ 0.0011994700000000, -0.0003005100000000, 0.0107327800000000 ] - [ 0.0008840900000000, 0.0006053200000000, -0.0000175000000000 ] - [ 0.0094003000000000, 0.0164474100000000, 0.0015333800000000 ] - [ 0.0086279400000000, -0.0038990700000000, -0.0004521000000000 ] - [ -0.0009314900000000, -0.0008954800000000, -0.0015005000000000 ] - [ -0.0026743200000000, 0.0021438000000000, -0.0056081500000000 ] - [ -0.0021524500000000, 0.0005260600000000, 0.0002799100000000 ] - [ -0.0167154300000000, -0.0016319200000000, 0.0006417800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0055963500000000, -0.3593563200000000, -0.0218581200000000 ] - [ -0.0130916200000000, -0.0206231000000000, -0.0008175300000000 ] - [ -0.0011795100000000, 0.0034620400000000, -0.0008505500000000 ] - [ -0.0004303200000000, -0.0029010400000000, 0.0017928900000000 ] - [ -0.0018393400000000, 0.0076694100000000, 0.0037492800000000 ] - [ 0.0004001200000000, 0.0012920800000000, 0.0000780200000000 ] - [ 0.0000539300000000, 0.0025657400000000, -0.0034329900000000 ] - [ -0.0001627500000000, 0.0099686800000000, 0.0008331500000000 ] - [ 0.0110627000000000, -0.0165300700000000, 0.0074972900000000 ] - [ -0.0010595500000000, 0.0046564500000000, -0.0002604100000000 ] - [ -0.0010849900000000, -0.0028084900000000, -0.0019908200000000 ] - [ -0.0003284800000000, 0.0041216400000000, 0.0019149200000000 ] - [ -0.0056445900000000, -0.0007919500000000, 0.0013658900000000 ] - [ 0.0014839400000000, 0.0050482300000000, 0.0038797100000000 ] - [ -0.0008467500000000, 0.0028818700000000, -0.0007863300000000 ] - [ -0.0016913600000000, 0.0010855100000000, -0.0050844500000000 ] - [ 0.0006452200000000, 0.0053196000000000, 0.0005632700000000 ] - [ 0.0103734000000000, 0.0299671900000000, 0.0348597600000000 ] - [ -0.0005731300000000, 0.0043385400000000, 0.0009472000000000 ] - [ -0.0003681600000000, -0.0043091000000000, 0.0009011800000000 ] - [ -0.0340822300000000, 0.0191803300000000, -0.0071669400000000 ] - [ 0.0006447200000000, 0.0018612800000000, -0.0000603900000000 ] - [ 0.0003198100000000, 0.0021789100000000, 0.0005918900000000 ] - [ -0.0006761000000000, -0.0004271500000000, -0.0015144100000000 ] - [ -0.0003615400000000, -0.0014528000000000, 0.0005302300000000 ] - [ 0.0172675800000000, 0.0000547100000000, -0.0053135900000000 ] - [ -0.0021049000000000, -0.0022789500000000, -0.0003155900000000 ] - [ 0.0011126900000000, -0.0008726300000000, 0.0011647100000000 ] - [ 0.0011974800000000, -0.0011566900000000, 0.0022040500000000 ] - [ 0.0050851600000000, 0.0052580700000000, 0.0008415100000000 ] - [ -0.0005774800000000, -0.0045373200000000, -0.0009276500000000 ] - [ -0.0004759200000000, -0.0004501500000000, 0.0016642300000000 ] - [ 0.0041732000000000, -0.0087081100000000, -0.0015861200000000 ] - [ 0.0004317000000000, 0.0003054900000000, -0.0012980300000000 ] - [ -0.0001575400000000, -0.0026461600000000, -0.0005569400000000 ] - [ 0.0042712700000000, 0.0025505100000000, 0.0025986700000000 ] - [ 0.0001328700000000, -0.0033482900000000, -0.0000961000000000 ] - [ 0.0412296800000000, 0.1131675300000000, 0.0011701600000000 ] - [ 0.0008702700000000, -0.0039330100000000, 0.0000287400000000 ] - [ -0.0001132500000000, 0.0030560100000000, 0.0001034700000000 ] - [ -0.0371694100000000, 0.0951038100000000, 0.0371360800000000 ] - [ 0.0001937100000000, -0.0026099000000000, 0.0001498700000000 ] - [ 0.0001100700000000, -0.0004453200000000, 0.0026285800000000 ] - [ -0.0000173900000000, -0.0012016300000000, 0.0003563700000000 ] - [ 0.0103907800000000, 0.0585039000000000, -0.0163528700000000 ] - [ 0.0005910800000000, -0.0035909000000000, 0.0014547100000000 ] - [ 0.0002789700000000, 0.0011253200000000, 0.0007275400000000 ] - [ 0.0011505600000000, -0.0031517600000000, -0.0032862200000000 ] - [ 0.0093916300000000, 0.0025461900000000, 0.0092521000000000 ] - [ 0.0001848400000000, -0.0012206000000000, 0.0005640600000000 ] - [ -0.0009447200000000, -0.0007516100000000, -0.0020181800000000 ] - [ 0.0020074400000000, -0.0010118000000000, -0.0003082500000000 ] - [ -0.0053980100000000, 0.0029785600000000, -0.0025762700000000 ] - [ 0.0004766700000000, -0.0136738000000000, -0.0056561500000000 ] - [ -0.0003838800000000, -0.0026379900000000, 0.0005579900000000 ] - [ -0.0011336900000000, 0.0007561200000000, -0.0011041500000000 ] - [ -0.0001278300000000, 0.0032600600000000, -0.0011669500000000 ] - [ 0.0009311400000000, 0.0026127400000000, 0.0013913100000000 ] - [ 0.0061285000000000, 0.0117735600000000, -0.0139687900000000 ] - [ 0.0005208300000000, -0.0031956600000000, -0.0004553100000000 ] - [ -0.0065372600000000, 0.0589096600000000, -0.0058963600000000 ] - [ 0.0020724000000000, -0.0065189600000000, 0.0008865400000000 ] - [ -0.0002112800000000, 0.0019709500000000, 0.0037360200000000 ] - [ -0.0002140700000000, -0.0018057000000000, -0.0004901500000000 ] - [ 0.0003652600000000, -0.0014119200000000, -0.0002876900000000 ] - [ -0.0095054800000000, -0.0089057900000000, -0.0081007900000000 ] - [ 0.0008499600000000, -0.0027110600000000, 0.0008157200000000 ] - [ 0.0017990200000000, -0.0050810200000000, -0.0019557500000000 ] - [ -0.0005809700000000, -0.0060578400000000, 0.0105618900000000 ] - [ 0.0004302000000000, 0.0027596300000000, 0.0003057500000000 ] - [ -0.0162238800000000, 0.0173518200000000, -0.0093734200000000 ] - [ 0.0052447400000000, 0.0196348300000000, -0.0106950200000000 ] - [ -0.0007385800000000, 0.0034031500000000, 0.0000914000000000 ] - [ 0.0004597100000000, -0.0043357300000000, 0.0005994500000000 ] - [ -0.0006182600000000, 0.0052136000000000, -0.0012252300000000 ] - [ 0.0079173400000000, -0.0104434500000000, -0.0016610900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0043353600000000, 0.3555501800000000, 0.0241181000000000 ] - [ 0.0130634700000000, 0.0194508600000000, 0.0012299500000000 ] - [ 0.0011413200000000, -0.0044095900000000, 0.0003037600000000 ] - [ 0.0004009400000000, 0.0038233600000000, -0.0023364300000000 ] - [ 0.0018751800000000, -0.0067298400000000, -0.0032338900000000 ] - [ 0.0011468700000000, -0.0005650000000000, 0.0003471300000000 ] - [ -0.0015866300000000, -0.0018507900000000, 0.0030164700000000 ] - [ -0.0013580200000000, -0.0106603700000000, -0.0012424400000000 ] - [ -0.0094670200000000, 0.0161611600000000, -0.0070447400000000 ] - [ 0.0013289900000000, -0.0053762300000000, 0.0006888600000000 ] - [ 0.0013514700000000, 0.0035010100000000, 0.0024092400000000 ] - [ 0.0000535900000000, -0.0034003000000000, -0.0023543900000000 ] - [ 0.0064897600000000, 0.0003576100000000, -0.0002546600000000 ] - [ -0.0022719300000000, -0.0055387600000000, -0.0049895100000000 ] - [ 0.0000481300000000, -0.0024122700000000, -0.0003353700000000 ] - [ 0.0024922300000000, -0.0006027800000000, 0.0062358200000000 ] - [ -0.0005941200000000, -0.0051840800000000, -0.0002092600000000 ] - [ -0.0100952100000000, -0.0294260500000000, -0.0351596800000000 ] - [ 0.0005087700000000, -0.0045039200000000, -0.0013084600000000 ] - [ 0.0004426300000000, 0.0041636100000000, -0.0005444500000000 ] - [ 0.0332346700000000, -0.0188217100000000, 0.0059416100000000 ] - [ 0.0003947800000000, -0.0012893800000000, 0.0011141700000000 ] - [ 0.0007218400000000, -0.0027757300000000, 0.0004627800000000 ] - [ -0.0003788700000000, -0.0001161600000000, 0.0004608900000000 ] - [ -0.0006517300000000, 0.0019087600000000, -0.0001687300000000 ] - [ -0.0166355800000000, 0.0004540900000000, 0.0053475200000000 ] - [ 0.0014161600000000, 0.0027622200000000, 0.0003151000000000 ] - [ -0.0017983700000000, 0.0004094000000000, -0.0011603700000000 ] - [ -0.0005041400000000, 0.0006677100000000, -0.0022194700000000 ] - [ -0.0063643000000000, -0.0058958300000000, -0.0015949700000000 ] - [ 0.0017404600000000, 0.0039728600000000, 0.0016437100000000 ] - [ 0.0016550800000000, 0.0010117900000000, -0.0009375400000000 ] - [ -0.0035535400000000, 0.0087583700000000, 0.0016594400000000 ] - [ -0.0010625300000000, -0.0002013200000000, 0.0012761100000000 ] - [ -0.0004713200000000, 0.0025679800000000, 0.0005381400000000 ] - [ -0.0035928600000000, -0.0026403300000000, -0.0024759200000000 ] - [ -0.0001321200000000, 0.0046002600000000, -0.0005708900000000 ] - [ -0.0362176300000000, -0.1041452700000000, -0.0000272000000000 ] - [ -0.0008616000000000, 0.0026820200000000, 0.0006445200000000 ] - [ 0.0001134600000000, -0.0042997800000000, -0.0007894400000000 ] - [ 0.0414901300000000, -0.0997457400000000, -0.0409758300000000 ] - [ -0.0003963300000000, 0.0029372900000000, 0.0003855000000000 ] - [ -0.0003227700000000, 0.0001303400000000, -0.0020802000000000 ] - [ 0.0002265000000000, 0.0008584700000000, -0.0008974500000000 ] - [ -0.0100593800000000, -0.0584980000000000, 0.0154750200000000 ] - [ -0.0009010400000000, 0.0034021100000000, -0.0003803400000000 ] - [ -0.0005902800000000, -0.0009288500000000, 0.0003480400000000 ] - [ -0.0008412900000000, 0.0033333600000000, 0.0022262700000000 ] - [ -0.0084196200000000, -0.0020931000000000, -0.0096646400000000 ] - [ -0.0013744800000000, 0.0017702000000000, -0.0013012400000000 ] - [ -0.0000699200000000, 0.0003075700000000, 0.0023821500000000 ] - [ -0.0010000500000000, 0.0005426100000000, -0.0000526500000000 ] - [ 0.0055266900000000, -0.0030713300000000, 0.0023169600000000 ] - [ -0.0005926100000000, 0.0136087200000000, 0.0059211800000000 ] - [ 0.0003111600000000, 0.0026421000000000, -0.0002770500000000 ] - [ 0.0012070200000000, -0.0007705000000000, 0.0008249900000000 ] - [ -0.0005332300000000, -0.0035606500000000, 0.0019609300000000 ] - [ -0.0010397200000000, -0.0030784700000000, -0.0023040600000000 ] - [ -0.0054711000000000, -0.0114069300000000, 0.0130687700000000 ] - [ -0.0011678700000000, 0.0034959400000000, 0.0012553400000000 ] - [ 0.0066338600000000, -0.0585085300000000, 0.0058530500000000 ] - [ -0.0019453600000000, 0.0069276100000000, -0.0008139900000000 ] - [ 0.0003391100000000, -0.0023692400000000, -0.0036450700000000 ] - [ 0.0000861300000000, 0.0014121700000000, 0.0004184900000000 ] - [ -0.0004578500000000, 0.0018596700000000, -0.0006104500000000 ] - [ 0.0096448400000000, 0.0093799500000000, 0.0090494400000000 ] - [ -0.0007472300000000, 0.0022582000000000, 0.0000877600000000 ] - [ -0.0011556300000000, 0.0047988600000000, 0.0011596100000000 ] - [ 0.0003826400000000, 0.0061637900000000, -0.0100497300000000 ] - [ -0.0002402700000000, -0.0026826600000000, -0.0008265900000000 ] - [ 0.0162384200000000, -0.0172781800000000, 0.0087400500000000 ] - [ -0.0054903400000000, -0.0199251500000000, 0.0113843900000000 ] - [ 0.0000767400000000, -0.0040212300000000, -0.0003381100000000 ] - [ 0.0002102300000000, 0.0036904800000000, -0.0003260700000000 ] - [ 0.0012822600000000, -0.0045948000000000, 0.0014777900000000 ] - [ -0.0085263100000000, 0.0110561800000000, 0.0014122100000000 ]- atom: 1 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ 0.1174130900000000, -0.0178879800000000, -0.2799855500000000 ] - [ 0.0214795900000000, 0.0205994400000000, 0.0572730200000000 ] - [ 0.0001050800000000, 0.0000405200000000, 0.0001345900000000 ] - [ -0.0028936300000000, 0.0027663000000000, -0.0010326600000000 ] - [ -0.0005326500000000, 0.0042223900000000, 0.0046277300000000 ] - [ 0.0000100600000000, -0.0005661900000000, 0.0003434600000000 ] - [ -0.0029665900000000, -0.0012737300000000, -0.0001736700000000 ] - [ -0.0006680800000000, 0.0002880500000000, 0.0000582500000000 ] - [ 0.0045599000000000, 0.0061211700000000, 0.0014502900000000 ] - [ -0.0001153000000000, -0.0003588100000000, -0.0005494300000000 ] - [ 0.0003675100000000, -0.0012254800000000, 0.0044869200000000 ] - [ -0.0026338200000000, -0.0017005000000000, 0.0043758400000000 ] - [ -0.0029776600000000, 0.0025971400000000, 0.0041467900000000 ] - [ 0.0001714000000000, 0.0006178300000000, -0.0013643400000000 ] - [ -0.0005560500000000, 0.0001654500000000, -0.0004761200000000 ] - [ 0.0052132900000000, 0.0010739400000000, -0.0051707800000000 ] - [ -0.0002471400000000, 0.0018533300000000, 0.0001086800000000 ] - [ 0.0061529000000000, 0.0087771500000000, -0.0171489200000000 ] - [ -0.0006949800000000, 0.0004577700000000, 0.0015838200000000 ] - [ 0.0003564900000000, 0.0009274200000000, 0.0027929200000000 ] - [ -0.0296267900000000, 0.0119455400000000, -0.0071163700000000 ] - [ 0.0004764700000000, 0.0009964300000000, 0.0001398200000000 ] - [ 0.0014986700000000, -0.0001655200000000, 0.0019033600000000 ] - [ 0.0016655400000000, -0.0106353800000000, 0.0055021100000000 ] - [ -0.0003061000000000, -0.0001908400000000, 0.0004388300000000 ] - [ 0.0097767200000000, -0.0017262500000000, -0.0040097700000000 ] - [ -0.0004115300000000, -0.0001684500000000, 0.0004040600000000 ] - [ -0.0006594000000000, -0.0004113500000000, -0.0007840500000000 ] - [ -0.0042312200000000, 0.0033432200000000, -0.0006728800000000 ] - [ -0.0019963900000000, -0.0014492000000000, -0.0043856600000000 ] - [ 0.0004495700000000, -0.0005187800000000, 0.0005654600000000 ] - [ 0.0015216300000000, 0.0004998800000000, -0.0000702100000000 ] - [ 0.0059837600000000, -0.0117929700000000, 0.0000935700000000 ] - [ 0.0001112900000000, -0.0003133200000000, 0.0012754900000000 ] - [ -0.0005455200000000, -0.0002592700000000, -0.0005243500000000 ] - [ -0.0031942300000000, 0.0055848200000000, -0.0197259000000000 ] - [ 0.0008631900000000, 0.0003230700000000, 0.0006389000000000 ] - [ -0.0308836300000000, -0.0176562200000000, 0.0520497400000000 ] - [ 0.0003636700000000, 0.0001410400000000, -0.0010843000000000 ] - [ -0.0013883900000000, -0.0002833100000000, -0.0032440700000000 ] - [ -0.0395361300000000, 0.0477727100000000, 0.0698560400000000 ] - [ -0.0001240300000000, -0.0000072700000000, 0.0006692300000000 ] - [ -0.0006453400000000, 0.0005562000000000, -0.0010908500000000 ] - [ 0.0025709200000000, 0.0044169000000000, -0.0041584700000000 ] - [ -0.0354785400000000, -0.0176192200000000, 0.0862304600000000 ] - [ -0.0003046800000000, 0.0000793500000000, 0.0007508400000000 ] - [ 0.0012283000000000, -0.0004813700000000, -0.0012935300000000 ] - [ 0.0011446000000000, -0.0013216400000000, -0.0047909100000000 ] - [ 0.0050232400000000, 0.0005285500000000, 0.0116589900000000 ] - [ -0.0009332900000000, 0.0001784300000000, 0.0009607100000000 ] - [ -0.0016482900000000, -0.0012460500000000, -0.0004000900000000 ] - [ -0.0000732700000000, 0.0005871100000000, -0.0054910700000000 ] - [ -0.0021164700000000, -0.0030855600000000, 0.0034733400000000 ] - [ -0.0007362700000000, 0.0020355400000000, 0.0039867400000000 ] - [ 0.0001552900000000, 0.0006275300000000, -0.0003904100000000 ] - [ 0.0003597200000000, 0.0003559200000000, -0.0021113300000000 ] - [ 0.0014524600000000, -0.0007010400000000, 0.0000905900000000 ] - [ -0.0017320500000000, 0.0003078600000000, 0.0002421500000000 ] - [ -0.0116221700000000, -0.0173250200000000, -0.0008640000000000 ] - [ -0.0004328500000000, -0.0003030200000000, 0.0000305400000000 ] - [ -0.0105285200000000, -0.0027123200000000, 0.0413984500000000 ] - [ -0.0000658700000000, 0.0012896500000000, 0.0001758500000000 ] - [ 0.0018191400000000, 0.0021754400000000, -0.0028240900000000 ] - [ 0.0003360300000000, 0.0003359600000000, -0.0007606700000000 ] - [ 0.0008031100000000, -0.0009131400000000, -0.0006772500000000 ] - [ 0.0001293300000000, 0.0008280800000000, 0.0035101300000000 ] - [ 0.0004808700000000, -0.0003120500000000, -0.0000458900000000 ] - [ 0.0012181700000000, -0.0025348400000000, -0.0020585700000000 ] - [ -0.0071747400000000, 0.0023434900000000, 0.0197215500000000 ] - [ 0.0000010200000000, 0.0004486200000000, 0.0002823200000000 ] - [ 0.0027632000000000, -0.0035300000000000, -0.0041627400000000 ] - [ 0.0040805600000000, -0.0147873000000000, -0.0100536900000000 ] - [ 0.0001044100000000, -0.0012770300000000, 0.0007828000000000 ] - [ 0.0041761300000000, 0.0003945100000000, 0.0049251900000000 ] - [ -0.0009078600000000, 0.0016269300000000, -0.0011732100000000 ] - [ -0.0047968100000000, -0.0034902400000000, -0.0032737500000000 ]- atom: 1 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ -0.1173737300000000, 0.0243171100000000, 0.2701746800000000 ] - [ -0.0215244100000000, -0.0217389100000000, -0.0560588000000000 ] - [ -0.0001398700000000, -0.0009858500000000, -0.0006623700000000 ] - [ 0.0028497700000000, -0.0018084000000000, 0.0004696000000000 ] - [ 0.0005658500000000, -0.0032772100000000, -0.0040867400000000 ] - [ 0.0015301900000000, 0.0012652700000000, 0.0000769100000000 ] - [ 0.0014581800000000, 0.0020248600000000, -0.0002282600000000 ] - [ -0.0008731800000000, -0.0010164200000000, -0.0004795400000000 ] - [ -0.0029568700000000, -0.0067397000000000, -0.0010164300000000 ] - [ 0.0003926500000000, -0.0003601800000000, 0.0009756200000000 ] - [ -0.0001163000000000, 0.0019662700000000, -0.0040703900000000 ] - [ 0.0023563800000000, 0.0024078100000000, -0.0048027500000000 ] - [ 0.0038249900000000, -0.0030529000000000, -0.0030236100000000 ] - [ -0.0009724700000000, -0.0011008600000000, 0.0002269600000000 ] - [ -0.0002276900000000, 0.0003132100000000, -0.0006430000000000 ] - [ -0.0044025300000000, -0.0006004700000000, 0.0062980800000000 ] - [ 0.0003291500000000, -0.0016740000000000, 0.0002477100000000 ] - [ -0.0061034400000000, -0.0085393400000000, 0.0166029700000000 ] - [ 0.0006356500000000, -0.0006121100000000, -0.0019372200000000 ] - [ -0.0002954500000000, -0.0010930300000000, -0.0024480200000000 ] - [ 0.0286732400000000, -0.0114750100000000, 0.0059517200000000 ] - [ 0.0005739700000000, -0.0004074400000000, 0.0009150300000000 ] - [ -0.0004626200000000, -0.0004235400000000, -0.0008390000000000 ] - [ -0.0027180200000000, 0.0100473300000000, -0.0065379600000000 ] - [ -0.0007096600000000, 0.0006391900000000, -0.0000824000000000 ] - [ -0.0091255800000000, 0.0022336700000000, 0.0040102500000000 ] - [ -0.0002734200000000, 0.0006478400000000, -0.0003983500000000 ] - [ -0.0000428500000000, -0.0000549900000000, 0.0007701500000000 ] - [ 0.0049122600000000, -0.0038009500000000, 0.0006583600000000 ] - [ 0.0007188900000000, 0.0008345800000000, 0.0036272300000000 ] - [ 0.0007297500000000, -0.0000346600000000, 0.0001636800000000 ] - [ -0.0003607100000000, 0.0000518700000000, 0.0007864900000000 ] - [ -0.0053432800000000, 0.0118451400000000, -0.0000253200000000 ] - [ -0.0007478400000000, 0.0003942300000000, -0.0012826000000000 ] - [ -0.0000820900000000, 0.0001751500000000, 0.0004947200000000 ] - [ 0.0039224200000000, -0.0056413200000000, 0.0198434800000000 ] - [ -0.0008720600000000, 0.0009229300000000, -0.0013032300000000 ] - [ 0.0304164400000000, 0.0182292300000000, -0.0510021500000000 ] - [ -0.0003570000000000, -0.0013883200000000, 0.0017554200000000 ] - [ 0.0013998500000000, -0.0009704700000000, 0.0025830600000000 ] - [ 0.0418747100000000, -0.0508033000000000, -0.0716652900000000 ] - [ -0.0000947400000000, 0.0003338000000000, -0.0001262000000000 ] - [ 0.0004471900000000, -0.0008908100000000, 0.0016171100000000 ] - [ -0.0023587700000000, -0.0047363900000000, 0.0036236000000000 ] - [ 0.0333340600000000, 0.0147944200000000, -0.0777508500000000 ] - [ -0.0000080100000000, -0.0002549300000000, 0.0003127100000000 ] - [ -0.0015305600000000, 0.0006613400000000, 0.0023759800000000 ] - [ -0.0008328200000000, 0.0015143600000000, 0.0037133800000000 ] - [ -0.0040582900000000, -0.0000851800000000, -0.0120354800000000 ] - [ -0.0002487300000000, 0.0003829500000000, -0.0016871100000000 ] - [ 0.0006340500000000, 0.0007918100000000, 0.0007644400000000 ] - [ 0.0010772900000000, -0.0010457200000000, 0.0051166300000000 ] - [ 0.0021935800000000, 0.0030240700000000, -0.0037425200000000 ] - [ 0.0006542400000000, -0.0020128200000000, -0.0036654600000000 ] - [ -0.0002311500000000, -0.0006459700000000, 0.0006698900000000 ] - [ -0.0002797100000000, -0.0003468000000000, 0.0018362200000000 ] - [ -0.0020995900000000, 0.0003824000000000, 0.0007122500000000 ] - [ 0.0016303300000000, -0.0007646200000000, -0.0011491000000000 ] - [ 0.0121983200000000, 0.0175566900000000, 0.0000205200000000 ] - [ -0.0002177900000000, 0.0005956000000000, 0.0007609000000000 ] - [ 0.0107218800000000, 0.0030172900000000, -0.0412055900000000 ] - [ 0.0001918600000000, -0.0008701200000000, -0.0001001900000000 ] - [ -0.0017070100000000, -0.0026124700000000, 0.0029172300000000 ] - [ -0.0004672700000000, -0.0007199900000000, 0.0006871200000000 ] - [ -0.0009233900000000, 0.0013657200000000, -0.0002259600000000 ] - [ 0.0000189500000000, -0.0003314000000000, -0.0025461700000000 ] - [ -0.0003844100000000, -0.0001452100000000, 0.0009498000000000 ] - [ -0.0005738800000000, 0.0022428700000000, 0.0012537600000000 ] - [ 0.0070375800000000, -0.0023361000000000, -0.0193366100000000 ] - [ 0.0001878100000000, -0.0003636400000000, -0.0008099100000000 ] - [ -0.0025455600000000, 0.0033480700000000, 0.0036799900000000 ] - [ -0.0042870300000000, 0.0146960100000000, 0.0105328300000000 ] - [ -0.0007627500000000, 0.0006475400000000, -0.0010271000000000 ] - [ -0.0035025100000000, -0.0010241600000000, -0.0046386400000000 ] - [ 0.0015710800000000, -0.0010087100000000, 0.0014212600000000 ] - [ 0.0041324700000000, 0.0041237600000000, 0.0030426000000000 ]- atom: 2 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ -0.0089571900000000, -0.0134818400000000, 0.0195261000000000 ] - [ -0.2323884300000000, -0.1574032100000000, -0.0875213800000000 ] - [ -0.0001759200000000, 0.0003949600000000, 0.0000282100000000 ] - [ 0.0040050100000000, -0.0009543700000000, 0.0016506500000000 ] - [ -0.0003585100000000, 0.0015981100000000, 0.0000884900000000 ] - [ 0.0025458500000000, 0.0014387000000000, 0.0008196500000000 ] - [ -0.0035024500000000, -0.0011152600000000, -0.0004876500000000 ] - [ -0.0008531700000000, 0.0040791900000000, 0.0004841700000000 ] - [ 0.0041867000000000, 0.0010956000000000, 0.0024283300000000 ] - [ -0.0008962400000000, 0.0008059500000000, -0.0000650200000000 ] - [ 0.0021318200000000, -0.0000511100000000, -0.0020611200000000 ] - [ 0.0007010700000000, 0.0022164800000000, -0.0004717800000000 ] - [ 0.0006863100000000, -0.0001426200000000, 0.0002017600000000 ] - [ 0.0018988300000000, 0.0022888100000000, -0.0003170900000000 ] - [ -0.0005510300000000, 0.0007414100000000, 0.0000755500000000 ] - [ 0.0023068800000000, -0.0066125200000000, -0.0005257400000000 ] - [ 0.0010311700000000, 0.0018196000000000, 0.0007480200000000 ] - [ 0.0058590900000000, 0.0136568600000000, -0.0232516800000000 ] - [ -0.0007585800000000, 0.0006957400000000, -0.0001856600000000 ] - [ 0.0071277800000000, 0.0017103300000000, -0.0009151700000000 ] - [ -0.0066724600000000, 0.0010866500000000, -0.0047110100000000 ] - [ 0.0012835700000000, -0.0010254000000000, 0.0004593800000000 ] - [ 0.0023449100000000, 0.0003336000000000, 0.0023300900000000 ] - [ -0.0017526000000000, -0.0018729500000000, 0.0006839600000000 ] - [ -0.0007261600000000, 0.0001875500000000, -0.0001054400000000 ] - [ 0.0018143300000000, 0.0002021300000000, 0.0003877700000000 ] - [ -0.0018907100000000, -0.0000854400000000, 0.0002647400000000 ] - [ -0.0007276200000000, -0.0008421800000000, -0.0009030400000000 ] - [ 0.0033456200000000, -0.0000961700000000, 0.0002780500000000 ] - [ -0.0020376900000000, 0.0002914000000000, -0.0016580100000000 ] - [ 0.0001774800000000, -0.0016091900000000, 0.0001778000000000 ] - [ 0.0017404200000000, 0.0001421300000000, -0.0000654500000000 ] - [ 0.0015131700000000, -0.0004781800000000, 0.0004091200000000 ] - [ -0.0012995700000000, 0.0012386300000000, -0.0008065500000000 ] - [ -0.0006911500000000, -0.0008392000000000, -0.0005796200000000 ] - [ 0.0469592200000000, 0.0003066200000000, 0.0032959500000000 ] - [ -0.0002535500000000, -0.0006274600000000, -0.0004003100000000 ] - [ 0.0064430400000000, 0.0092179400000000, 0.0049542400000000 ] - [ 0.0003744000000000, -0.0017863400000000, 0.0004672900000000 ] - [ -0.0023005100000000, -0.0009480600000000, -0.0005187600000000 ] - [ 0.0075474000000000, -0.0023703000000000, -0.0092231000000000 ] - [ 0.0001619200000000, 0.0000638500000000, 0.0003308200000000 ] - [ -0.0013869400000000, 0.0005452100000000, 0.0004737000000000 ] - [ 0.0011460500000000, -0.0002479700000000, 0.0023974600000000 ] - [ 0.0830996100000000, 0.0500362200000000, 0.0712455500000000 ] - [ 0.0000954600000000, -0.0004519900000000, 0.0005908100000000 ] - [ -0.0023399400000000, 0.0014938800000000, 0.0009899200000000 ] - [ 0.0002384500000000, -0.0006283500000000, -0.0002259000000000 ] - [ 0.0006784900000000, 0.0026739700000000, 0.0035897600000000 ] - [ -0.0019578600000000, 0.0011091800000000, -0.0006931600000000 ] - [ -0.0025894000000000, -0.0016862300000000, -0.0008934000000000 ] - [ 0.0005710000000000, -0.0026836100000000, 0.0007402300000000 ] - [ -0.0011406500000000, -0.0013362700000000, -0.0011582200000000 ] - [ 0.0011612500000000, -0.0075451100000000, 0.0056364400000000 ] - [ 0.0004136600000000, 0.0001741800000000, 0.0001399100000000 ] - [ -0.0030934600000000, -0.0007027800000000, 0.0001610400000000 ] - [ -0.0035078600000000, -0.0003617100000000, 0.0008884800000000 ] - [ -0.0053655400000000, 0.0018048300000000, -0.0008780500000000 ] - [ 0.0873898600000000, 0.0998379800000000, 0.0002719000000000 ] - [ -0.0002742100000000, -0.0007906900000000, -0.0001574200000000 ] - [ -0.0023230000000000, 0.0007404800000000, -0.0040496600000000 ] - [ 0.0016674900000000, -0.0028830900000000, 0.0002767400000000 ] - [ 0.0007105300000000, 0.0012856500000000, 0.0013903200000000 ] - [ -0.0006018600000000, -0.0006336000000000, -0.0001920300000000 ] - [ -0.0005316300000000, -0.0001044400000000, -0.0002076100000000 ] - [ -0.0027029500000000, -0.0017641000000000, 0.0015635100000000 ] - [ 0.0004368900000000, -0.0008355900000000, 0.0001927200000000 ] - [ 0.0006097400000000, -0.0009032500000000, -0.0003912400000000 ] - [ 0.0002542300000000, 0.0014514500000000, -0.0026942900000000 ] - [ 0.0001605400000000, -0.0002537100000000, -0.0001536500000000 ] - [ -0.0007694100000000, -0.0023305700000000, -0.0001208400000000 ] - [ -0.0015498500000000, 0.0084248900000000, 0.0009096500000000 ] - [ -0.0005838500000000, 0.0004869500000000, 0.0005760200000000 ] - [ 0.0101238200000000, 0.0021951700000000, 0.0171254000000000 ] - [ 0.0007262900000000, 0.0010288500000000, -0.0004455800000000 ] - [ 0.0018425900000000, -0.0004163100000000, -0.0022150600000000 ]- atom: 2 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ 0.0086190900000000, 0.0126690300000000, -0.0198704600000000 ] - [ 0.2322439600000000, 0.1536313600000000, 0.0910438800000000 ] - [ 0.0001415000000000, -0.0013388600000000, -0.0005573500000000 ] - [ -0.0040528100000000, 0.0019289500000000, -0.0022329600000000 ] - [ 0.0003943200000000, -0.0006518400000000, 0.0004428400000000 ] - [ -0.0009890600000000, -0.0007705900000000, -0.0004000100000000 ] - [ 0.0019920900000000, 0.0018296600000000, 0.0000628000000000 ] - [ -0.0006998100000000, -0.0048209300000000, -0.0009121400000000 ] - [ -0.0026404200000000, -0.0018103000000000, -0.0020057300000000 ] - [ 0.0011894800000000, -0.0015167000000000, 0.0004974900000000 ] - [ -0.0018467200000000, 0.0007782700000000, 0.0025421100000000 ] - [ -0.0009564900000000, -0.0014897900000000, 0.0000426600000000 ] - [ 0.0001074900000000, -0.0003280000000000, 0.0008804300000000 ] - [ -0.0027241100000000, -0.0027479200000000, -0.0007974900000000 ] - [ -0.0002629200000000, -0.0002706400000000, -0.0012075100000000 ] - [ -0.0015284400000000, 0.0069542700000000, 0.0016364100000000 ] - [ -0.0009593500000000, -0.0016557000000000, -0.0003914000000000 ] - [ -0.0060456200000000, -0.0134120400000000, 0.0229615500000000 ] - [ 0.0006938400000000, -0.0008564500000000, -0.0001719000000000 ] - [ -0.0069862500000000, -0.0018295600000000, 0.0012822600000000 ] - [ 0.0055700200000000, -0.0005046500000000, 0.0035716900000000 ] - [ -0.0002322200000000, 0.0016340300000000, 0.0005864000000000 ] - [ -0.0013067700000000, -0.0009166300000000, -0.0012725000000000 ] - [ 0.0006248300000000, 0.0015267300000000, -0.0017309300000000 ] - [ -0.0002839500000000, 0.0002564800000000, 0.0004760500000000 ] - [ -0.0011250400000000, 0.0002639800000000, -0.0003470000000000 ] - [ 0.0012032900000000, 0.0005499800000000, -0.0002659400000000 ] - [ 0.0000395000000000, 0.0003703800000000, 0.0008969200000000 ] - [ -0.0025743400000000, -0.0003872400000000, -0.0003174500000000 ] - [ 0.0008609000000000, -0.0008410500000000, 0.0009322700000000 ] - [ 0.0010184500000000, 0.0010532500000000, 0.0005536400000000 ] - [ -0.0005608400000000, 0.0004197200000000, 0.0008075400000000 ] - [ -0.0008716800000000, 0.0005686600000000, -0.0003627800000000 ] - [ 0.0006679300000000, -0.0011761600000000, 0.0008012500000000 ] - [ 0.0000647200000000, 0.0007515000000000, 0.0005422000000000 ] - [ -0.0464663500000000, 0.0001557700000000, -0.0043339600000000 ] - [ 0.0002390100000000, 0.0018735000000000, -0.0002734600000000 ] - [ -0.0064187400000000, -0.0079766200000000, -0.0043031700000000 ] - [ -0.0003715500000000, 0.0005341600000000, 0.0002049400000000 ] - [ 0.0022819900000000, -0.0003175700000000, -0.0001826200000000 ] - [ -0.0072540500000000, 0.0026706900000000, 0.0086414200000000 ] - [ -0.0003886300000000, 0.0002529300000000, 0.0002070400000000 ] - [ 0.0011792000000000, -0.0008778000000000, 0.0000470300000000 ] - [ -0.0009713400000000, -0.0001096700000000, -0.0029405800000000 ] - [ -0.0823540900000000, -0.0512978600000000, -0.0743765400000000 ] - [ -0.0004016900000000, 0.0002571800000000, 0.0004761500000000 ] - [ 0.0020610400000000, -0.0013268200000000, 0.0000748400000000 ] - [ 0.0000599300000000, 0.0008190400000000, -0.0008450900000000 ] - [ 0.0003327300000000, -0.0021742800000000, -0.0038806600000000 ] - [ 0.0007720500000000, -0.0005231400000000, -0.0000362400000000 ] - [ 0.0015909100000000, 0.0012258100000000, 0.0012512100000000 ] - [ 0.0004901700000000, 0.0021597300000000, -0.0010604600000000 ] - [ 0.0012146100000000, 0.0013310000000000, 0.0008742500000000 ] - [ -0.0012503200000000, 0.0075879700000000, -0.0054043400000000 ] - [ -0.0004917700000000, -0.0001798100000000, 0.0001408800000000 ] - [ 0.0031401100000000, 0.0007355200000000, -0.0004521700000000 ] - [ 0.0028533700000000, 0.0000310200000000, -0.0000846300000000 ] - [ 0.0051897000000000, -0.0022421300000000, -0.0000488600000000 ] - [ -0.0867191000000000, -0.0963741000000000, -0.0010990600000000 ] - [ -0.0003708100000000, 0.0010868100000000, 0.0009513400000000 ] - [ 0.0021656000000000, -0.0003277900000000, 0.0039563200000000 ] - [ -0.0015463800000000, 0.0032984100000000, -0.0001997300000000 ] - [ -0.0006115300000000, -0.0016922200000000, -0.0013346000000000 ] - [ 0.0004492600000000, 0.0002558000000000, 0.0001123300000000 ] - [ 0.0004265100000000, 0.0005588300000000, -0.0006841000000000 ] - [ 0.0028311100000000, 0.0021910100000000, -0.0006478400000000 ] - [ -0.0003339700000000, 0.0003787300000000, 0.0007180500000000 ] - [ 0.0000368400000000, 0.0006080500000000, -0.0004051500000000 ] - [ -0.0003973800000000, -0.0013799800000000, 0.0032618000000000 ] - [ 0.0000411800000000, 0.0003466300000000, -0.0003653100000000 ] - [ 0.0009777400000000, 0.0022478700000000, -0.0003899900000000 ] - [ 0.0013698600000000, -0.0084669100000000, -0.0003900800000000 ] - [ -0.0000888100000000, -0.0011098200000000, -0.0008177200000000 ] - [ -0.0094783400000000, -0.0027324600000000, -0.0166832700000000 ] - [ -0.0000663900000000, -0.0004119700000000, 0.0006856200000000 ] - [ -0.0025062400000000, 0.0010532900000000, 0.0019195700000000 ]- atom: 2 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0119246600000000, -0.0204721200000000, 0.0179410200000000 ] - [ -0.1594884500000000, -0.4958796100000000, 0.0109978700000000 ] - [ -0.0008882400000000, 0.0027512900000000, -0.0001242200000000 ] - [ -0.0014567900000000, -0.0045930100000000, -0.0024151700000000 ] - [ -0.0011061300000000, 0.0043043100000000, -0.0001951800000000 ] - [ 0.0009894900000000, 0.0018098400000000, 0.0000182100000000 ] - [ -0.0030448600000000, 0.0005489900000000, 0.0017513700000000 ] - [ -0.0004355200000000, 0.0107338900000000, 0.0011986600000000 ] - [ 0.0027558600000000, 0.0002483600000000, 0.0013813900000000 ] - [ -0.0013629100000000, 0.0035801700000000, -0.0009339700000000 ] - [ -0.0013649400000000, -0.0030164900000000, 0.0020820900000000 ] - [ 0.0029245400000000, 0.0075518200000000, -0.0030212400000000 ] - [ -0.0015016200000000, 0.0002168600000000, -0.0037619200000000 ] - [ 0.0037486100000000, 0.0074828700000000, 0.0017406400000000 ] - [ -0.0005460500000000, 0.0020375200000000, -0.0002910100000000 ] - [ -0.0101472300000000, -0.0016364300000000, 0.0011016300000000 ] - [ -0.0001261800000000, 0.0031140000000000, 0.0004554300000000 ] - [ 0.0141836200000000, 0.0336495800000000, -0.0461643600000000 ] - [ -0.0008234400000000, 0.0042607300000000, -0.0002995200000000 ] - [ 0.0004625900000000, -0.0049820900000000, 0.0007719400000000 ] - [ -0.0020043200000000, 0.0019892200000000, -0.0000397000000000 ] - [ 0.0015506100000000, 0.0004212200000000, -0.0005357200000000 ] - [ 0.0024912000000000, 0.0022578100000000, 0.0046905100000000 ] - [ -0.0046378500000000, 0.0312658900000000, -0.0240029500000000 ] - [ -0.0007063800000000, -0.0009483200000000, 0.0006335900000000 ] - [ 0.0004743600000000, 0.0004781900000000, 0.0022130600000000 ] - [ -0.0029520400000000, -0.0021502500000000, 0.0003992700000000 ] - [ -0.0003354200000000, -0.0007342000000000, -0.0010779200000000 ] - [ 0.0067232100000000, -0.0070412000000000, -0.0005203400000000 ] - [ -0.0004477400000000, 0.0015257700000000, -0.0001298300000000 ] - [ -0.0002540800000000, -0.0048585100000000, -0.0007381000000000 ] - [ 0.0010222000000000, 0.0005299900000000, -0.0006321100000000 ] - [ 0.0009839400000000, -0.0022557100000000, -0.0006481900000000 ] - [ -0.0005278000000000, 0.0013620900000000, 0.0003071800000000 ] - [ -0.0004953600000000, -0.0030761600000000, -0.0012549000000000 ] - [ -0.0005020500000000, 0.0956892900000000, -0.0665342100000000 ] - [ 0.0002236500000000, -0.0026522000000000, -0.0001509100000000 ] - [ 0.0069999500000000, 0.0139971100000000, 0.0136904300000000 ] - [ 0.0006263100000000, -0.0055596100000000, 0.0013707700000000 ] - [ -0.0001858900000000, 0.0031633000000000, -0.0005588200000000 ] - [ 0.0028029900000000, 0.0008514000000000, -0.0046394300000000 ] - [ 0.0000570200000000, -0.0017117000000000, 0.0009528500000000 ] - [ -0.0008253600000000, 0.0004071500000000, -0.0005505700000000 ] - [ -0.0044509700000000, -0.0085456100000000, 0.0025990000000000 ] - [ 0.0520506100000000, 0.1060919200000000, 0.0824900300000000 ] - [ 0.0004790200000000, -0.0018456900000000, 0.0012538700000000 ] - [ 0.0031423200000000, 0.0013608100000000, 0.0004905600000000 ] - [ -0.0000512100000000, -0.0022308000000000, 0.0012133400000000 ] - [ 0.0033266700000000, 0.0022141000000000, -0.0011878300000000 ] - [ 0.0011558200000000, -0.0008248000000000, -0.0005829500000000 ] - [ -0.0045938600000000, -0.0032008100000000, -0.0037619300000000 ] - [ 0.0018666700000000, -0.0024114400000000, 0.0044817700000000 ] - [ -0.0008563700000000, -0.0011497500000000, -0.0012146900000000 ] - [ 0.0005925000000000, -0.0131095900000000, 0.0062061600000000 ] - [ 0.0000474500000000, -0.0019776200000000, -0.0003228200000000 ] - [ -0.0016895700000000, 0.0005975800000000, -0.0001884100000000 ] - [ -0.0005773500000000, 0.0039285300000000, -0.0001642700000000 ] - [ 0.0019692600000000, 0.0056552600000000, -0.0000294400000000 ] - [ 0.1000665600000000, 0.2588138400000000, -0.0069589700000000 ] - [ 0.0005774900000000, -0.0025422500000000, -0.0000489500000000 ] - [ -0.0025710700000000, 0.0043529900000000, -0.0082108500000000 ] - [ 0.0026407400000000, -0.0061154600000000, 0.0003682000000000 ] - [ 0.0007438500000000, 0.0027599200000000, -0.0004880300000000 ] - [ -0.0009667900000000, -0.0026387600000000, 0.0000420600000000 ] - [ 0.0006241000000000, -0.0014496300000000, 0.0007175400000000 ] - [ -0.0107676600000000, -0.0083175100000000, 0.0067669800000000 ] - [ 0.0006586400000000, -0.0028471900000000, 0.0005348200000000 ] - [ 0.0012230000000000, -0.0032652800000000, -0.0006480600000000 ] - [ 0.0065382000000000, -0.0021145500000000, -0.0039228300000000 ] - [ -0.0000201400000000, 0.0038133100000000, 0.0007100300000000 ] - [ -0.0025920200000000, -0.0016659900000000, -0.0033664700000000 ] - [ 0.0023855000000000, 0.0128653400000000, 0.0076012200000000 ] - [ -0.0014147100000000, 0.0060668700000000, -0.0006767200000000 ] - [ 0.0066419600000000, -0.0149383100000000, 0.0157902300000000 ] - [ 0.0004155800000000, 0.0045720700000000, -0.0004492600000000 ] - [ 0.0024768900000000, -0.0065625300000000, -0.0035209200000000 ]- atom: 2 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0116113500000000, 0.0195995100000000, -0.0182693600000000 ] - [ 0.1517560900000000, 0.4800294500000000, -0.0103803900000000 ] - [ 0.0008472300000000, -0.0036871800000000, -0.0004174000000000 ] - [ 0.0014265400000000, 0.0054953600000000, 0.0018621800000000 ] - [ 0.0011410800000000, -0.0033496400000000, 0.0007314500000000 ] - [ 0.0005594800000000, -0.0010664200000000, 0.0004125000000000 ] - [ 0.0014940000000000, 0.0001485600000000, -0.0021652900000000 ] - [ -0.0010870500000000, -0.0114039900000000, -0.0016060400000000 ] - [ -0.0011953900000000, -0.0009398100000000, -0.0009472100000000 ] - [ 0.0016229400000000, -0.0042912300000000, 0.0013523500000000 ] - [ 0.0016401100000000, 0.0037086300000000, -0.0016487500000000 ] - [ -0.0032241100000000, -0.0068458800000000, 0.0026093100000000 ] - [ 0.0022924300000000, -0.0006621300000000, 0.0048732300000000 ] - [ -0.0045419800000000, -0.0079717400000000, -0.0028648400000000 ] - [ -0.0002486100000000, -0.0015690100000000, -0.0008270000000000 ] - [ 0.0110357900000000, 0.0021723800000000, 0.0000044900000000 ] - [ 0.0001938400000000, -0.0029303500000000, -0.0001039000000000 ] - [ -0.0138417900000000, -0.0330935000000000, 0.0455860400000000 ] - [ 0.0007562300000000, -0.0044181800000000, -0.0000477900000000 ] - [ -0.0003916600000000, 0.0048272500000000, -0.0004219400000000 ] - [ 0.0009531900000000, -0.0013751700000000, -0.0010389600000000 ] - [ -0.0005086500000000, 0.0001531900000000, 0.0015857100000000 ] - [ -0.0014408400000000, -0.0028535700000000, -0.0036243300000000 ] - [ 0.0036395800000000, -0.0320266700000000, 0.0233512100000000 ] - [ -0.0003041100000000, 0.0014028700000000, -0.0002738000000000 ] - [ 0.0002135900000000, -0.0000151200000000, -0.0021915600000000 ] - [ 0.0022608600000000, 0.0026318100000000, -0.0003915700000000 ] - [ -0.0003557500000000, 0.0002666200000000, 0.0010803700000000 ] - [ -0.0060430600000000, 0.0065607200000000, 0.0004595000000000 ] - [ -0.0007399700000000, -0.0020965800000000, -0.0005931300000000 ] - [ 0.0014190000000000, 0.0042938700000000, 0.0014602300000000 ] - [ 0.0001660300000000, 0.0000399800000000, 0.0013559900000000 ] - [ -0.0003581000000000, 0.0023195700000000, 0.0006869200000000 ] - [ -0.0001033700000000, -0.0012679400000000, -0.0003384300000000 ] - [ -0.0001361800000000, 0.0030006100000000, 0.0012178300000000 ] - [ 0.0010591800000000, -0.0963663400000000, 0.0698883200000000 ] - [ -0.0002254300000000, 0.0038898400000000, -0.0005124500000000 ] - [ -0.0070000600000000, -0.0127133800000000, -0.0128820500000000 ] - [ -0.0006139900000000, 0.0043163300000000, -0.0007063200000000 ] - [ 0.0001758300000000, -0.0043977800000000, -0.0001176700000000 ] - [ -0.0025516000000000, -0.0005536200000000, 0.0040752500000000 ] - [ -0.0002669000000000, 0.0020342400000000, -0.0004083500000000 ] - [ 0.0006033100000000, -0.0007185600000000, 0.0010895400000000 ] - [ 0.0046919300000000, 0.0082208500000000, -0.0031863800000000 ] - [ -0.0532199000000000, -0.1061791300000000, -0.0862862200000000 ] - [ -0.0007826600000000, 0.0016509200000000, -0.0001847100000000 ] - [ -0.0034361300000000, -0.0011556000000000, 0.0005764600000000 ] - [ 0.0003664800000000, 0.0024105900000000, -0.0022853600000000 ] - [ -0.0023199200000000, -0.0017875200000000, 0.0008502800000000 ] - [ -0.0023641100000000, 0.0013755600000000, -0.0001450200000000 ] - [ 0.0035704500000000, 0.0027512500000000, 0.0041110100000000 ] - [ -0.0008225600000000, 0.0018738400000000, -0.0048509300000000 ] - [ 0.0009338600000000, 0.0011109900000000, 0.0009355400000000 ] - [ -0.0006877500000000, 0.0130224200000000, -0.0058854700000000 ] - [ -0.0001196000000000, 0.0019954800000000, 0.0005953600000000 ] - [ 0.0017609700000000, -0.0006135700000000, -0.0000982000000000 ] - [ -0.0000831100000000, -0.0042180300000000, 0.0009554300000000 ] - [ -0.0020748700000000, -0.0061325000000000, -0.0008807000000000 ] - [ -0.0906125700000000, -0.2429505400000000, 0.0054360600000000 ] - [ -0.0012262100000000, 0.0028296200000000, 0.0008369900000000 ] - [ 0.0024310900000000, -0.0039220400000000, 0.0080766000000000 ] - [ -0.0025092700000000, 0.0065038300000000, -0.0002900800000000 ] - [ -0.0006198700000000, -0.0031347300000000, 0.0005667700000000 ] - [ 0.0008515600000000, 0.0022354600000000, -0.0001160400000000 ] - [ -0.0007350700000000, 0.0018922300000000, -0.0016190800000000 ] - [ 0.0109115400000000, 0.0087876800000000, -0.0059256100000000 ] - [ -0.0005459600000000, 0.0023942700000000, 0.0003605300000000 ] - [ -0.0005739200000000, 0.0029675900000000, -0.0001502100000000 ] - [ -0.0066777600000000, 0.0022251700000000, 0.0044150300000000 ] - [ 0.0002026600000000, -0.0037308500000000, -0.0012281700000000 ] - [ 0.0027635600000000, 0.0015628500000000, 0.0028272700000000 ] - [ -0.0026189500000000, -0.0129823800000000, -0.0071635000000000 ] - [ 0.0007608500000000, -0.0066951000000000, 0.0004500400000000 ] - [ -0.0060215600000000, 0.0141879700000000, -0.0155649800000000 ] - [ 0.0002487400000000, -0.0039435800000000, 0.0006915300000000 ] - [ -0.0031310300000000, 0.0071699600000000, 0.0032718500000000 ]- atom: 2 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ 0.0020078600000000, 0.0034652000000000, 0.0485903900000000 ] - [ 0.0047181300000000, 0.0722157100000000, -0.4568251800000000 ] - [ 0.0003065500000000, -0.0009309000000000, 0.0007056500000000 ] - [ 0.0003103300000000, -0.0009881700000000, -0.0035367500000000 ] - [ -0.0000023300000000, 0.0004820300000000, 0.0034833800000000 ] - [ -0.0000333400000000, -0.0000508500000000, -0.0005197700000000 ] - [ 0.0001678400000000, 0.0045508900000000, 0.0015752000000000 ] - [ -0.0020460100000000, -0.0034050200000000, -0.0010814100000000 ] - [ 0.0084284900000000, 0.0026493300000000, 0.0047131100000000 ] - [ 0.0007367900000000, -0.0002509900000000, 0.0008050800000000 ] - [ -0.0035134400000000, 0.0024387900000000, -0.0008556000000000 ] - [ -0.0032442500000000, -0.0035873700000000, 0.0031402300000000 ] - [ 0.0021860900000000, 0.0010882000000000, 0.0096839400000000 ] - [ -0.0018191300000000, -0.0018127500000000, -0.0018988800000000 ] - [ 0.0009548100000000, 0.0012385000000000, 0.0002037200000000 ] - [ 0.0015115600000000, 0.0042392300000000, -0.0070916000000000 ] - [ 0.0029224500000000, 0.0020106200000000, 0.0015801700000000 ] - [ -0.0121238200000000, -0.0234355400000000, 0.0020970600000000 ] - [ 0.0005181800000000, -0.0003393900000000, 0.0008544100000000 ] - [ 0.0002150400000000, 0.0016674000000000, -0.0020608000000000 ] - [ -0.0066167200000000, 0.0037021300000000, 0.0046318800000000 ] - [ 0.0010751700000000, -0.0005727400000000, 0.0011286700000000 ] - [ 0.0002586900000000, -0.0002500700000000, -0.0006245100000000 ] - [ 0.0042760000000000, -0.0484020600000000, -0.0032052600000000 ] - [ -0.0009195500000000, 0.0000960400000000, -0.0010464000000000 ] - [ 0.0031806300000000, 0.0002875800000000, -0.0057285800000000 ] - [ 0.0001493900000000, 0.0008142400000000, 0.0002838300000000 ] - [ -0.0012839700000000, -0.0010161700000000, -0.0008354900000000 ] - [ -0.0051441100000000, 0.0064675800000000, 0.0107357400000000 ] - [ -0.0057311600000000, -0.0012128900000000, -0.0044120700000000 ] - [ 0.0016085000000000, 0.0010635500000000, 0.0013156700000000 ] - [ -0.0001943500000000, -0.0015054700000000, -0.0014431000000000 ] - [ 0.0013187400000000, -0.0017468600000000, -0.0018059700000000 ] - [ -0.0009586500000000, 0.0006566100000000, 0.0007740000000000 ] - [ -0.0003298400000000, 0.0002098500000000, -0.0001883900000000 ] - [ -0.0114419400000000, -0.0677995700000000, 0.1859874600000000 ] - [ -0.0011532100000000, 0.0000790700000000, -0.0007122700000000 ] - [ 0.0046590200000000, 0.0080873900000000, -0.0059492500000000 ] - [ -0.0000737000000000, 0.0016170300000000, -0.0004430400000000 ] - [ 0.0009178600000000, -0.0011573800000000, -0.0000591900000000 ] - [ 0.0052659100000000, -0.0043107200000000, -0.0089199500000000 ] - [ -0.0007177100000000, 0.0004590100000000, 0.0004341400000000 ] - [ 0.0011905400000000, -0.0010176000000000, -0.0001659800000000 ] - [ 0.0073075000000000, 0.0120120400000000, 0.0033494900000000 ] - [ 0.0367025000000000, 0.0521417100000000, 0.1623449700000000 ] - [ -0.0004402200000000, 0.0005013600000000, -0.0004509400000000 ] - [ 0.0010239900000000, -0.0002741400000000, 0.0027981500000000 ] - [ 0.0007242400000000, 0.0013408300000000, -0.0030792000000000 ] - [ 0.0039750500000000, -0.0038919300000000, -0.0000559400000000 ] - [ -0.0006399300000000, 0.0001209400000000, 0.0009163100000000 ] - [ 0.0009468600000000, -0.0003012000000000, 0.0024343800000000 ] - [ -0.0029236400000000, 0.0092228800000000, -0.0093794900000000 ] - [ -0.0025919100000000, -0.0025702700000000, -0.0025321100000000 ] - [ 0.0002307900000000, 0.0037698100000000, 0.0005316300000000 ] - [ -0.0000353600000000, -0.0013347900000000, 0.0003161400000000 ] - [ 0.0009888200000000, 0.0002576300000000, 0.0010440600000000 ] - [ -0.0010396600000000, -0.0003497400000000, 0.0024142900000000 ] - [ -0.0028268100000000, -0.0006956500000000, 0.0025118600000000 ] - [ -0.0298818000000000, -0.0363438700000000, 0.0599198300000000 ] - [ -0.0011411800000000, 0.0000240100000000, -0.0007109000000000 ] - [ -0.0060707400000000, -0.0012018400000000, -0.0080554800000000 ] - [ -0.0001529700000000, 0.0001857100000000, 0.0003480700000000 ] - [ 0.0028718600000000, -0.0039001800000000, -0.0030080600000000 ] - [ 0.0016672900000000, 0.0006778900000000, 0.0002424500000000 ] - [ -0.0018637600000000, 0.0008087600000000, -0.0030147400000000 ] - [ 0.0010739500000000, 0.0015913000000000, 0.0030962800000000 ] - [ -0.0004799000000000, 0.0001172400000000, 0.0002858800000000 ] - [ 0.0003218400000000, -0.0002371500000000, -0.0015321000000000 ] - [ -0.0122148500000000, -0.0039835000000000, 0.0121159700000000 ] - [ -0.0003093200000000, -0.0004797900000000, -0.0013216600000000 ] - [ 0.0026000800000000, -0.0037710100000000, 0.0032384400000000 ] - [ -0.0005981900000000, 0.0123104000000000, -0.0025829900000000 ] - [ 0.0010339500000000, -0.0033502700000000, -0.0008027800000000 ] - [ 0.0137763000000000, 0.0115703500000000, 0.0016227200000000 ] - [ 0.0002362700000000, -0.0000442400000000, 0.0003242200000000 ] - [ -0.0038083400000000, 0.0002832700000000, 0.0033569700000000 ]- atom: 2 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ -0.0025512800000000, -0.0042740600000000, -0.0494976700000000 ] - [ -0.0012358900000000, -0.0623326700000000, 0.4523981300000000 ] - [ -0.0003463800000000, -0.0000192000000000, -0.0012463500000000 ] - [ -0.0003289400000000, 0.0019243500000000, 0.0029869500000000 ] - [ 0.0000484400000000, 0.0004468900000000, -0.0029422600000000 ] - [ 0.0015780200000000, 0.0007597100000000, 0.0009408000000000 ] - [ -0.0016779500000000, -0.0037856600000000, -0.0019917300000000 ] - [ 0.0004982100000000, 0.0026494900000000, 0.0006503000000000 ] - [ -0.0068622800000000, -0.0033516800000000, -0.0042743700000000 ] - [ -0.0004507000000000, -0.0004699900000000, -0.0003670600000000 ] - [ 0.0037473200000000, -0.0017052500000000, 0.0012480000000000 ] - [ 0.0029515500000000, 0.0042727000000000, -0.0035535700000000 ] - [ -0.0013544600000000, -0.0015727700000000, -0.0085736200000000 ] - [ 0.0009938000000000, 0.0013173400000000, 0.0007851000000000 ] - [ -0.0017379400000000, -0.0007522400000000, -0.0013252200000000 ] - [ -0.0006935900000000, -0.0037550000000000, 0.0082738500000000 ] - [ -0.0028467500000000, -0.0018506400000000, -0.0012231400000000 ] - [ 0.0120422200000000, 0.0238568400000000, -0.0022430200000000 ] - [ -0.0005686800000000, 0.0001808100000000, -0.0012084800000000 ] - [ -0.0001578300000000, -0.0018087700000000, 0.0024017900000000 ] - [ 0.0055697900000000, -0.0031461600000000, -0.0057170800000000 ] - [ -0.0000291300000000, 0.0011584100000000, -0.0000684300000000 ] - [ 0.0007699500000000, -0.0003438900000000, 0.0016516800000000 ] - [ -0.0052171500000000, 0.0476046500000000, 0.0023511200000000 ] - [ -0.0000906500000000, 0.0003478900000000, 0.0013985300000000 ] - [ -0.0025012100000000, 0.0001842000000000, 0.0057374300000000 ] - [ -0.0008385400000000, -0.0003507200000000, -0.0002980700000000 ] - [ 0.0005812900000000, 0.0005600500000000, 0.0008305300000000 ] - [ 0.0058016600000000, -0.0068408200000000, -0.0106891200000000 ] - [ 0.0045049900000000, 0.0006691900000000, 0.0036687200000000 ] - [ -0.0004055900000000, -0.0015933900000000, -0.0005765400000000 ] - [ 0.0013734800000000, 0.0020233200000000, 0.0021765500000000 ] - [ -0.0006841100000000, 0.0018594100000000, 0.0018299100000000 ] - [ 0.0003227300000000, -0.0005682800000000, -0.0007942600000000 ] - [ -0.0002968000000000, -0.0002916400000000, 0.0001714000000000 ] - [ 0.0133461800000000, 0.0613311900000000, -0.1762455200000000 ] - [ 0.0011385300000000, 0.0011718900000000, 0.0000365300000000 ] - [ -0.0046227200000000, -0.0068682500000000, 0.0065338000000000 ] - [ 0.0000760800000000, -0.0028471600000000, 0.0011154000000000 ] - [ -0.0009088100000000, -0.0000958800000000, -0.0006065100000000 ] - [ -0.0050242400000000, 0.0046575700000000, 0.0084069200000000 ] - [ 0.0004894900000000, -0.0001276700000000, 0.0000926700000000 ] - [ -0.0013944000000000, 0.0006784200000000, 0.0007030300000000 ] - [ -0.0070390400000000, -0.0122367700000000, -0.0038839200000000 ] - [ -0.0404765600000000, -0.0561182700000000, -0.1683931700000000 ] - [ 0.0001268000000000, -0.0006891700000000, 0.0015137100000000 ] - [ -0.0013451300000000, 0.0004623200000000, -0.0017038300000000 ] - [ -0.0004091400000000, -0.0011402000000000, 0.0020091500000000 ] - [ -0.0030084900000000, 0.0043750100000000, -0.0002992400000000 ] - [ -0.0005708400000000, 0.0004259500000000, -0.0016666000000000 ] - [ -0.0019274400000000, -0.0001301400000000, -0.0020551900000000 ] - [ 0.0039572500000000, -0.0097603900000000, 0.0090399300000000 ] - [ 0.0026808900000000, 0.0025575100000000, 0.0022450600000000 ] - [ -0.0003249400000000, -0.0037018500000000, -0.0003351100000000 ] - [ -0.0000545400000000, 0.0013186300000000, -0.0000347100000000 ] - [ -0.0008955700000000, -0.0002603100000000, -0.0013111000000000 ] - [ 0.0003791700000000, 0.0000523300000000, -0.0016104100000000 ] - [ 0.0027244500000000, 0.0002110500000000, -0.0034303900000000 ] - [ 0.0300438800000000, 0.0357954500000000, -0.0601731400000000 ] - [ 0.0004922600000000, 0.0002633100000000, 0.0015110500000000 ] - [ 0.0059291300000000, 0.0016506800000000, 0.0079026300000000 ] - [ 0.0002763000000000, 0.0002601700000000, -0.0002654500000000 ] - [ -0.0027087100000000, 0.0034351500000000, 0.0030744400000000 ] - [ -0.0017968200000000, -0.0010892800000000, -0.0003213600000000 ] - [ 0.0017486400000000, -0.0003438900000000, 0.0021054900000000 ] - [ -0.0009348700000000, -0.0011315100000000, -0.0022379300000000 ] - [ 0.0005722100000000, -0.0005719100000000, 0.0006294700000000 ] - [ 0.0003188800000000, -0.0000357800000000, 0.0007279700000000 ] - [ 0.0119365800000000, 0.0040117100000000, -0.0115374700000000 ] - [ 0.0005012000000000, 0.0005515500000000, 0.0007864700000000 ] - [ -0.0024204200000000, 0.0037007000000000, -0.0037471000000000 ] - [ 0.0003812000000000, -0.0123509100000000, 0.0031052500000000 ] - [ -0.0016916400000000, 0.0027128100000000, 0.0005605900000000 ] - [ -0.0130784300000000, -0.0121500600000000, -0.0014890600000000 ] - [ 0.0004269800000000, 0.0006530500000000, -0.0000737000000000 ] - [ 0.0031790100000000, 0.0003705000000000, -0.0035895200000000 ]- atom: 6 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ 0.0009636900000000, -0.0007273800000000, -0.0006031200000000 ] - [ 0.0017830500000000, -0.0002493100000000, 0.0000985600000000 ] - [ -0.0027597200000000, 0.0017922100000000, -0.0003718500000000 ] - [ -0.0001015500000000, 0.0007888600000000, -0.0016650200000000 ] - [ 0.0034266900000000, -0.0015061000000000, 0.0098448500000000 ] - [ -0.4442939300000000, 0.0235626900000000, -0.1396211500000000 ] - [ 0.0008195900000000, -0.0009180600000000, 0.0006422500000000 ] - [ 0.0032841100000000, -0.0011101200000000, 0.0011901400000000 ] - [ -0.0007238000000000, -0.0001934000000000, -0.0006449700000000 ] - [ 0.0019505800000000, -0.0011809600000000, -0.0014423900000000 ] - [ 0.0010971800000000, 0.0009439600000000, 0.0007068900000000 ] - [ 0.0397592700000000, -0.0100889600000000, 0.0197842100000000 ] - [ 0.0008668900000000, -0.0014961500000000, 0.0015129300000000 ] - [ -0.0020252900000000, 0.0014678000000000, -0.0009556300000000 ] - [ -0.0003548200000000, 0.0005276700000000, 0.0001563400000000 ] - [ 0.0427650100000000, -0.0359208100000000, 0.0083177000000000 ] - [ -0.0033749800000000, 0.0014297100000000, -0.0030494400000000 ] - [ 0.0005916000000000, -0.0002286200000000, -0.0000390000000000 ] - [ 0.0029626500000000, -0.0024791500000000, 0.0036194800000000 ] - [ -0.0215244800000000, 0.0005963800000000, -0.0054245100000000 ] - [ 0.0037926300000000, 0.0023503500000000, 0.0079952700000000 ] - [ -0.0020865100000000, 0.0002608900000000, -0.0002323300000000 ] - [ -0.0009594100000000, 0.0000820500000000, -0.0000061400000000 ] - [ 0.0133809200000000, 0.0013701700000000, -0.0029852800000000 ] - [ 0.0005220200000000, -0.0012947600000000, -0.0002292200000000 ] - [ -0.0005106600000000, 0.0005300000000000, -0.0027445700000000 ] - [ 0.0024280400000000, -0.0010367300000000, 0.0008175300000000 ] - [ 0.0001809300000000, -0.0000177000000000, -0.0001162800000000 ] - [ -0.0154396800000000, 0.0019187400000000, 0.0027935700000000 ] - [ 0.0002232900000000, 0.0001159700000000, 0.0000436400000000 ] - [ -0.0018759300000000, -0.0031341100000000, -0.0005227700000000 ] - [ -0.0005927100000000, 0.0006520700000000, -0.0002410700000000 ] - [ -0.0022875500000000, -0.0018215900000000, -0.0063941100000000 ] - [ 0.0001593400000000, -0.0003622800000000, 0.0009806300000000 ] - [ 0.0026491200000000, -0.0009288600000000, 0.0000178700000000 ] - [ -0.0026928400000000, -0.0005462100000000, 0.0005721200000000 ] - [ 0.0014654900000000, 0.0006139200000000, 0.0040737200000000 ] - [ -0.0006740400000000, 0.0009041400000000, 0.0001301400000000 ] - [ -0.0069250700000000, 0.0032366000000000, -0.0021694700000000 ] - [ 0.0023101400000000, -0.0061636400000000, -0.0019004900000000 ] - [ -0.0024122300000000, 0.0005195000000000, -0.0026535800000000 ] - [ 0.0002359600000000, 0.0012964200000000, 0.0022493500000000 ] - [ 0.0010349900000000, -0.0008068800000000, -0.0003726900000000 ] - [ -0.0151771900000000, -0.0072323700000000, -0.0013581000000000 ] - [ -0.0013452300000000, -0.0003960800000000, -0.0002481700000000 ] - [ 0.0002437400000000, -0.0004577300000000, 0.0017759300000000 ] - [ 0.0000932000000000, 0.0016017400000000, 0.0014888900000000 ] - [ -0.0058073600000000, -0.0004638300000000, -0.0134108600000000 ] - [ -0.0061799300000000, 0.0090772600000000, -0.0116094400000000 ] - [ 0.1864544500000000, 0.0229180100000000, 0.0681819600000000 ] - [ 0.0001770600000000, -0.0003687000000000, 0.0009946100000000 ] - [ -0.0034872500000000, 0.0001823400000000, -0.0006079800000000 ] - [ 0.0008912500000000, -0.0003607600000000, 0.0009993100000000 ] - [ -0.0011616300000000, -0.0001255600000000, -0.0003756800000000 ] - [ -0.0012528300000000, 0.0016046600000000, -0.0014175700000000 ] - [ 0.0788922500000000, 0.0638972500000000, 0.0216648900000000 ] - [ 0.0027881700000000, -0.0032035700000000, 0.0029637100000000 ] - [ 0.0066351700000000, 0.0139098900000000, 0.0059600700000000 ] - [ -0.0004433200000000, 0.0001251500000000, -0.0003902700000000 ] - [ 0.0009883300000000, -0.0016487100000000, 0.0034367200000000 ] - [ -0.0000002700000000, 0.0004800700000000, -0.0000596600000000 ] - [ -0.0023748900000000, 0.0012718600000000, 0.0002329100000000 ] - [ -0.0004773000000000, -0.0003637900000000, -0.0003622900000000 ] - [ 0.1257798800000000, -0.0841656500000000, 0.0315201100000000 ] - [ 0.0021028500000000, 0.0007202300000000, -0.0026521400000000 ] - [ 0.0001588200000000, 0.0000801300000000, 0.0003824600000000 ] - [ -0.0020472700000000, -0.0005925300000000, 0.0005524500000000 ] - [ -0.0017817200000000, 0.0006326900000000, -0.0042547500000000 ] - [ 0.0038896700000000, 0.0061238200000000, 0.0066911400000000 ] - [ -0.0016312600000000, -0.0111736900000000, -0.0010488200000000 ] - [ 0.0002042000000000, -0.0004886700000000, -0.0000035600000000 ] - [ 0.0080601100000000, 0.0010872300000000, -0.0032593600000000 ] - [ 0.0116820400000000, 0.0085100200000000, -0.0084190900000000 ] - [ 0.0007473400000000, -0.0025186200000000, -0.0011760300000000 ] - [ -0.0021078200000000, 0.0109622100000000, 0.0119052100000000 ] - [ -0.0015512600000000, -0.0023725900000000, 0.0007413000000000 ]- atom: 6 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ -0.0012464200000000, 0.0000201100000000, 0.0001595700000000 ] - [ -0.0017532300000000, -0.0006749000000000, 0.0004276000000000 ] - [ 0.0027400300000000, -0.0027417000000000, -0.0001744900000000 ] - [ 0.0000519300000000, 0.0001332900000000, 0.0011354500000000 ] - [ -0.0033912400000000, 0.0024450700000000, -0.0093201500000000 ] - [ 0.4565156100000000, -0.0149157500000000, 0.1453509100000000 ] - [ -0.0023704600000000, 0.0016313700000000, -0.0010678400000000 ] - [ -0.0048326600000000, 0.0003912300000000, -0.0016145300000000 ] - [ 0.0022765200000000, -0.0005196100000000, 0.0010692200000000 ] - [ -0.0016803900000000, 0.0004520800000000, 0.0018743500000000 ] - [ -0.0008425400000000, -0.0002512200000000, -0.0002858800000000 ] - [ -0.0398251700000000, 0.0104562300000000, -0.0198546400000000 ] - [ -0.0000624400000000, 0.0010321900000000, -0.0003554300000000 ] - [ 0.0012366500000000, -0.0019526600000000, -0.0001652300000000 ] - [ -0.0004423900000000, -0.0000557200000000, -0.0012752300000000 ] - [ -0.0424770900000000, 0.0366960100000000, -0.0075159000000000 ] - [ 0.0034434700000000, -0.0012614000000000, 0.0034117200000000 ] - [ -0.0006541800000000, 0.0003934400000000, -0.0003221800000000 ] - [ -0.0030361500000000, 0.0023143500000000, -0.0039773500000000 ] - [ 0.0218789900000000, -0.0008056400000000, 0.0057919900000000 ] - [ -0.0048531300000000, -0.0017756500000000, -0.0090858900000000 ] - [ 0.0031378400000000, 0.0003227000000000, 0.0012904300000000 ] - [ 0.0020180000000000, -0.0006804200000000, 0.0010635000000000 ] - [ -0.0143953700000000, -0.0019025200000000, 0.0019771100000000 ] - [ -0.0015375000000000, 0.0017492300000000, 0.0005848600000000 ] - [ 0.0012067300000000, -0.0000581800000000, 0.0027476100000000 ] - [ -0.0031285200000000, 0.0015161100000000, -0.0008178400000000 ] - [ -0.0008762900000000, -0.0004597400000000, 0.0001170200000000 ] - [ 0.0161665400000000, -0.0024043500000000, -0.0027586300000000 ] - [ -0.0014119200000000, -0.0006793100000000, -0.0007805600000000 ] - [ 0.0030605800000000, 0.0025877800000000, 0.0012556800000000 ] - [ 0.0017839200000000, -0.0000968700000000, 0.0009711200000000 ] - [ 0.0029168300000000, 0.0019129900000000, 0.0064282600000000 ] - [ -0.0007886300000000, 0.0004544700000000, -0.0010156500000000 ] - [ -0.0032943300000000, 0.0008523600000000, -0.0000376200000000 ] - [ 0.0033267500000000, 0.0004343100000000, -0.0005571200000000 ] - [ -0.0014647500000000, 0.0006451200000000, -0.0047410400000000 ] - [ 0.0006803800000000, 0.0003377700000000, 0.0005508700000000 ] - [ 0.0070332600000000, -0.0044717700000000, 0.0028460400000000 ] - [ -0.0023600900000000, 0.0050142100000000, 0.0012670900000000 ] - [ 0.0026373200000000, -0.0002025900000000, 0.0021303000000000 ] - [ -0.0004481700000000, -0.0009687200000000, -0.0017187000000000 ] - [ -0.0012570600000000, 0.0005029600000000, 0.0009226900000000 ] - [ 0.0153638900000000, 0.0068903900000000, 0.0007831800000000 ] - [ 0.0016664700000000, 0.0002026600000000, -0.0008052700000000 ] - [ -0.0005606400000000, 0.0002790200000000, -0.0007098100000000 ] - [ -0.0004005800000000, -0.0014124900000000, -0.0004262500000000 ] - [ 0.0061484100000000, 0.0006646900000000, 0.0123343600000000 ] - [ 0.0072221800000000, -0.0086353500000000, 0.0113208600000000 ] - [ -0.2005910700000000, -0.0248559200000000, -0.0761471100000000 ] - [ -0.0011980500000000, -0.0000831100000000, -0.0006389100000000 ] - [ 0.0044941400000000, -0.0006436300000000, 0.0002029900000000 ] - [ -0.0008087900000000, 0.0003495000000000, -0.0012698900000000 ] - [ 0.0010856100000000, 0.0001223100000000, 0.0006571400000000 ] - [ 0.0011855600000000, -0.0015973900000000, 0.0017015800000000 ] - [ -0.0796734600000000, -0.0635548500000000, -0.0217870100000000 ] - [ -0.0034755300000000, 0.0029550100000000, -0.0022077700000000 ] - [ -0.0067762500000000, -0.0144919500000000, -0.0068968300000000 ] - [ 0.0010935600000000, 0.0001627500000000, -0.0003984100000000 ] - [ -0.0016506500000000, 0.0019539300000000, -0.0026494800000000 ] - [ -0.0001237500000000, -0.0000865900000000, -0.0000085500000000 ] - [ 0.0025038500000000, -0.0008667500000000, -0.0001563200000000 ] - [ 0.0006138400000000, -0.0000313500000000, 0.0004429000000000 ] - [ -0.1227370200000000, 0.0780641100000000, -0.0299102500000000 ] - [ -0.0022204200000000, -0.0002637400000000, 0.0017401000000000 ] - [ -0.0000530300000000, 0.0003725500000000, 0.0005194400000000 ] - [ 0.0021626200000000, 0.0001443500000000, 0.0003464700000000 ] - [ 0.0024321900000000, -0.0009253000000000, 0.0034614100000000 ] - [ -0.0041618100000000, -0.0060186600000000, -0.0061747200000000 ] - [ 0.0018295200000000, 0.0112870200000000, 0.0005388400000000 ] - [ -0.0000150800000000, 0.0004065800000000, -0.0005239500000000 ] - [ -0.0082419800000000, -0.0011741600000000, 0.0037277800000000 ] - [ -0.0124071400000000, -0.0092119200000000, 0.0082221600000000 ] - [ -0.0000768400000000, 0.0019205200000000, 0.0014390200000000 ] - [ 0.0027851900000000, -0.0103477800000000, -0.0116725400000000 ] - [ 0.0009038400000000, 0.0030089000000000, -0.0009866700000000 ]- atom: 6 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008631900000000, 0.0005689000000000, -0.0008066100000000 ] - [ 0.0011234200000000, 0.0009622600000000, 0.0002750700000000 ] - [ 0.0014523800000000, -0.0002557700000000, -0.0041590000000000 ] - [ 0.0044461800000000, 0.0115651500000000, -0.0017655300000000 ] - [ -0.0014237900000000, 0.0010640900000000, -0.0035174400000000 ] - [ 0.0128068700000000, -0.5373785200000000, -0.0366246600000000 ] - [ 0.0005063200000000, 0.0062560800000000, -0.0000510000000000 ] - [ -0.0015185600000000, 0.0027458500000000, 0.0001212100000000 ] - [ 0.0006064500000000, -0.0023051600000000, 0.0008939700000000 ] - [ -0.0014426500000000, 0.0018615200000000, 0.0013585200000000 ] - [ 0.0039816100000000, 0.0106768000000000, 0.0024467200000000 ] - [ -0.0371383000000000, -0.0160629700000000, -0.0217980100000000 ] - [ 0.0005972800000000, -0.0041783300000000, 0.0000040700000000 ] - [ 0.0016464900000000, 0.0039062400000000, -0.0011503500000000 ] - [ -0.0003005200000000, 0.0036549600000000, -0.0008406000000000 ] - [ -0.0075520900000000, -0.0225045800000000, -0.0100343300000000 ] - [ 0.0006998600000000, -0.0071383800000000, 0.0007831100000000 ] - [ -0.0002052100000000, 0.0032831900000000, -0.0009646200000000 ] - [ -0.0007708800000000, 0.0052082700000000, -0.0043447900000000 ] - [ -0.0236934300000000, 0.0593627200000000, -0.0006647800000000 ] - [ -0.0000921900000000, -0.0036774000000000, 0.0000311600000000 ] - [ 0.0006100500000000, 0.0063148900000000, 0.0023409200000000 ] - [ -0.0001135700000000, 0.0064775900000000, 0.0008976000000000 ] - [ -0.0023787500000000, -0.0046566800000000, -0.0017100000000000 ] - [ -0.0005308800000000, -0.0017381900000000, -0.0004714000000000 ] - [ -0.0012842700000000, 0.0026824600000000, -0.0010802600000000 ] - [ -0.0019005500000000, -0.0039965800000000, -0.0015764600000000 ] - [ -0.0002944100000000, -0.0031537700000000, 0.0001033300000000 ] - [ -0.0020606800000000, 0.0040597800000000, 0.0013285200000000 ] - [ 0.0000633000000000, 0.0011379700000000, -0.0007184400000000 ] - [ 0.0006542200000000, -0.0015719200000000, 0.0001810600000000 ] - [ -0.0000038700000000, -0.0022575600000000, 0.0003411700000000 ] - [ 0.0005105400000000, 0.0029448000000000, 0.0025158100000000 ] - [ -0.0010546700000000, -0.0065270800000000, 0.0032144700000000 ] - [ -0.0030270500000000, -0.0051784700000000, 0.0023096000000000 ] - [ -0.0001268000000000, 0.0024832900000000, 0.0003105200000000 ] - [ 0.0012547800000000, 0.0023810700000000, -0.0047957600000000 ] - [ -0.0003081400000000, -0.0009533900000000, 0.0001652200000000 ] - [ 0.0095197800000000, -0.0059482000000000, 0.0058320700000000 ] - [ -0.0005338600000000, -0.0161579000000000, -0.0057403500000000 ] - [ -0.0006701400000000, 0.0017059800000000, -0.0020833100000000 ] - [ -0.0006066900000000, -0.0032474600000000, -0.0016729000000000 ] - [ 0.0013599500000000, -0.0064089700000000, -0.0006214300000000 ] - [ 0.0072005000000000, 0.0150785000000000, 0.0004594000000000 ] - [ -0.0015581000000000, 0.0000058100000000, -0.0000042800000000 ] - [ 0.0002258600000000, -0.0013177000000000, 0.0010468000000000 ] - [ -0.0021795400000000, -0.0062356300000000, -0.0005338900000000 ] - [ 0.0046786700000000, 0.0072045900000000, 0.0104164600000000 ] - [ -0.0000267400000000, 0.0067561000000000, -0.0012914100000000 ] - [ 0.0280547000000000, 0.0758722000000000, 0.0182264600000000 ] - [ -0.0007277600000000, -0.0034325100000000, 0.0004444900000000 ] - [ 0.0012316000000000, 0.0022741000000000, 0.0005233800000000 ] - [ 0.0004178800000000, 0.0040122000000000, -0.0004951100000000 ] - [ 0.0002998000000000, -0.0029991300000000, -0.0000680400000000 ] - [ 0.0002435200000000, -0.0052191400000000, 0.0017725800000000 ] - [ 0.0612467600000000, 0.2526919600000000, 0.0441904700000000 ] - [ 0.0005147100000000, -0.0156500000000000, 0.0079980700000000 ] - [ 0.0180947000000000, 0.0012032300000000, 0.0042522300000000 ] - [ 0.0003645400000000, -0.0018082000000000, 0.0003231100000000 ] - [ -0.0016042100000000, 0.0024289700000000, 0.0017838500000000 ] - [ -0.0000254900000000, 0.0002513300000000, -0.0004365200000000 ] - [ 0.0017925000000000, -0.0009414400000000, -0.0003055100000000 ] - [ -0.0028242700000000, -0.0049627100000000, -0.0014339600000000 ] - [ -0.0830894900000000, 0.1666737600000000, -0.0274892100000000 ] - [ -0.0008704700000000, 0.0037310600000000, -0.0011152800000000 ] - [ -0.0002885200000000, -0.0025477900000000, 0.0000097700000000 ] - [ 0.0013381900000000, -0.0029873400000000, 0.0019121600000000 ] - [ 0.0004546000000000, -0.0003964100000000, 0.0009807000000000 ] - [ 0.0137577500000000, 0.0007549700000000, 0.0148360400000000 ] - [ -0.0023847800000000, 0.0201267200000000, -0.0014600100000000 ] - [ 0.0000042300000000, 0.0035204300000000, 0.0001166900000000 ] - [ -0.0007086400000000, -0.0061393800000000, 0.0015370900000000 ] - [ 0.0030102100000000, -0.0015518600000000, -0.0003701200000000 ] - [ -0.0026137000000000, 0.0043053700000000, 0.0021165500000000 ] - [ 0.0045106400000000, 0.0013324500000000, 0.0064419300000000 ] - [ -0.0022103300000000, 0.0019588900000000, -0.0026469600000000 ]- atom: 6 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011376800000000, -0.0012903900000000, 0.0003713400000000 ] - [ -0.0010894400000000, -0.0019111300000000, 0.0002603500000000 ] - [ -0.0014970800000000, -0.0006535000000000, 0.0036476200000000 ] - [ -0.0044573600000000, -0.0105764100000000, 0.0012247800000000 ] - [ 0.0014703200000000, -0.0001277200000000, 0.0040781800000000 ] - [ -0.0256963900000000, 0.5272081100000000, 0.0290880100000000 ] - [ -0.0020438300000000, -0.0055375900000000, -0.0003689500000000 ] - [ -0.0000183800000000, -0.0034498300000000, -0.0005399100000000 ] - [ 0.0009341500000000, 0.0015719600000000, -0.0004724400000000 ] - [ 0.0017254000000000, -0.0025551100000000, -0.0009353700000000 ] - [ -0.0036926700000000, -0.0099501200000000, -0.0020013200000000 ] - [ 0.0369976400000000, 0.0166292700000000, 0.0214302900000000 ] - [ 0.0002085900000000, 0.0036796800000000, 0.0011267900000000 ] - [ -0.0024742900000000, -0.0043756200000000, 0.0000259700000000 ] - [ -0.0005077500000000, -0.0031687200000000, -0.0002852500000000 ] - [ 0.0082741400000000, 0.0227612300000000, 0.0111099900000000 ] - [ -0.0006507900000000, 0.0073015500000000, -0.0004215900000000 ] - [ 0.0001337500000000, -0.0031211100000000, 0.0006062800000000 ] - [ 0.0007152100000000, -0.0053497600000000, 0.0039856000000000 ] - [ 0.0237200800000000, -0.0586957100000000, 0.0011873100000000 ] - [ -0.0009449500000000, 0.0042541200000000, -0.0010732200000000 ] - [ 0.0004407900000000, -0.0057138900000000, -0.0013055500000000 ] - [ 0.0011543100000000, -0.0070778800000000, 0.0001585700000000 ] - [ 0.0013834100000000, 0.0040596800000000, 0.0006464300000000 ] - [ -0.0004770900000000, 0.0021766600000000, 0.0008388800000000 ] - [ 0.0019664600000000, -0.0021962900000000, 0.0010739200000000 ] - [ 0.0012251700000000, 0.0044856500000000, 0.0015949200000000 ] - [ -0.0003889700000000, 0.0026790900000000, -0.0001092900000000 ] - [ 0.0026527100000000, -0.0044864100000000, -0.0013030500000000 ] - [ -0.0012418300000000, -0.0016852400000000, -0.0000110100000000 ] - [ 0.0005294800000000, 0.0009943700000000, 0.0005437600000000 ] - [ 0.0011897200000000, 0.0028078400000000, 0.0003893700000000 ] - [ 0.0001115700000000, -0.0028584600000000, -0.0025130000000000 ] - [ 0.0004206200000000, 0.0065904500000000, -0.0032229500000000 ] - [ 0.0024162800000000, 0.0050985200000000, -0.0023576100000000 ] - [ 0.0007552600000000, -0.0025595900000000, -0.0002914800000000 ] - [ -0.0012559500000000, -0.0011591300000000, 0.0041336000000000 ] - [ 0.0003130400000000, 0.0022020500000000, 0.0005139900000000 ] - [ -0.0094385300000000, 0.0046724400000000, -0.0051201100000000 ] - [ 0.0004580700000000, 0.0149452600000000, 0.0050894800000000 ] - [ 0.0008793300000000, -0.0013788900000000, 0.0015406400000000 ] - [ 0.0003802900000000, 0.0035615200000000, 0.0022237800000000 ] - [ -0.0015746200000000, 0.0060900700000000, 0.0011544800000000 ] - [ -0.0071356000000000, -0.0154178700000000, -0.0010030300000000 ] - [ 0.0018705800000000, -0.0001831900000000, -0.0010561300000000 ] - [ -0.0005379500000000, 0.0011202800000000, 0.0000135500000000 ] - [ 0.0018561300000000, 0.0064120700000000, 0.0015903900000000 ] - [ -0.0043963200000000, -0.0070068900000000, -0.0115543800000000 ] - [ 0.0010325200000000, -0.0062522100000000, 0.0009245600000000 ] - [ -0.0283573400000000, -0.0747534800000000, -0.0185955200000000 ] - [ -0.0002803000000000, 0.0029778400000000, -0.0000822300000000 ] - [ -0.0002302200000000, -0.0027152200000000, -0.0008894000000000 ] - [ -0.0003374900000000, -0.0040044500000000, 0.0002145700000000 ] - [ -0.0003764800000000, 0.0029883800000000, 0.0003471300000000 ] - [ -0.0003236200000000, 0.0052123600000000, -0.0014965400000000 ] - [ -0.0551312200000000, -0.2358668800000000, -0.0397973800000000 ] - [ -0.0011746000000000, 0.0152498200000000, -0.0071797900000000 ] - [ -0.0180687900000000, -0.0016526700000000, -0.0051315300000000 ] - [ 0.0002906700000000, 0.0021089400000000, -0.0011109400000000 ] - [ 0.0009631700000000, -0.0021644700000000, -0.0009777000000000 ] - [ -0.0000983400000000, 0.0001601800000000, 0.0003640900000000 ] - [ -0.0016690700000000, 0.0013435900000000, 0.0003787900000000 ] - [ 0.0029430300000000, 0.0045631000000000, 0.0015019000000000 ] - [ 0.0904748900000000, -0.1741239700000000, 0.0300532400000000 ] - [ 0.0007660200000000, -0.0032678000000000, 0.0001919000000000 ] - [ 0.0004075500000000, 0.0030000100000000, 0.0008963800000000 ] - [ -0.0012255800000000, 0.0025137600000000, -0.0009983000000000 ] - [ 0.0001863500000000, 0.0001026200000000, -0.0017855300000000 ] - [ -0.0139321800000000, -0.0006575700000000, -0.0142751100000000 ] - [ 0.0026430000000000, -0.0201149600000000, 0.0009622900000000 ] - [ 0.0001920700000000, -0.0036000300000000, -0.0006398300000000 ] - [ 0.0005074200000000, 0.0060502300000000, -0.0010078700000000 ] - [ -0.0036586500000000, 0.0009835000000000, 0.0001007900000000 ] - [ 0.0032623400000000, -0.0049145400000000, -0.0018538300000000 ] - [ -0.0038676300000000, -0.0006379200000000, -0.0061991700000000 ] - [ 0.0015374600000000, -0.0013435500000000, 0.0023824100000000 ]- atom: 6 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ -0.0003462000000000, -0.0003427200000000, 0.0001403100000000 ] - [ -0.0000672200000000, -0.0007376500000000, -0.0001699700000000 ] - [ 0.0007510100000000, -0.0031725100000000, 0.0014318300000000 ] - [ 0.0006589700000000, 0.0016504800000000, -0.0003536700000000 ] - [ 0.0008206000000000, 0.0001151000000000, 0.0020531000000000 ] - [ 0.0345688400000000, -0.0372766000000000, -0.1445787600000000 ] - [ -0.0005658000000000, 0.0006784200000000, -0.0001394900000000 ] - [ -0.0009515800000000, 0.0002230700000000, -0.0001968000000000 ] - [ 0.0005219900000000, -0.0010239400000000, 0.0011990600000000 ] - [ -0.0016423300000000, 0.0028990700000000, 0.0004263400000000 ] - [ 0.0001064400000000, 0.0010926900000000, 0.0004263900000000 ] - [ 0.0002040600000000, -0.0026367700000000, -0.0003788400000000 ] - [ 0.0008243400000000, -0.0014827500000000, 0.0019702700000000 ] - [ -0.0002405400000000, 0.0003622400000000, -0.0009831000000000 ] - [ -0.0005384300000000, 0.0004723400000000, -0.0002227000000000 ] - [ -0.0001741400000000, -0.0049425300000000, -0.0005403600000000 ] - [ -0.0013791600000000, 0.0001899900000000, 0.0062138000000000 ] - [ -0.0001573300000000, 0.0003512600000000, -0.0002660300000000 ] - [ -0.0001749800000000, 0.0000341400000000, -0.0004813400000000 ] - [ -0.0033052700000000, 0.0069854000000000, 0.0004863600000000 ] - [ -0.0001357500000000, 0.0001120000000000, -0.0001517500000000 ] - [ 0.0007174800000000, 0.0012125400000000, 0.0008644800000000 ] - [ 0.0003512400000000, -0.0010200300000000, 0.0004115800000000 ] - [ -0.0008482100000000, -0.0011629700000000, -0.0022331100000000 ] - [ -0.0005530400000000, -0.0001233400000000, -0.0001977200000000 ] - [ -0.0001068200000000, 0.0004987100000000, -0.0003294600000000 ] - [ -0.0005691700000000, -0.0004671900000000, 0.0001202800000000 ] - [ -0.0001659200000000, -0.0002065500000000, -0.0002113900000000 ] - [ -0.0036008900000000, 0.0018695300000000, 0.0008691800000000 ] - [ -0.0004872400000000, 0.0001621100000000, -0.0008649600000000 ] - [ 0.0006326100000000, -0.0006829600000000, 0.0005256600000000 ] - [ 0.0005179700000000, 0.0001267300000000, 0.0002718600000000 ] - [ 0.0001588600000000, 0.0000700600000000, -0.0004577400000000 ] - [ -0.0005464100000000, -0.0008426400000000, 0.0004692200000000 ] - [ -0.0003057900000000, 0.0009471900000000, 0.0000689200000000 ] - [ 0.0002027300000000, 0.0004613400000000, 0.0003806300000000 ] - [ 0.0021498200000000, -0.0018301300000000, -0.0032554700000000 ] - [ 0.0000722600000000, 0.0005707400000000, 0.0002422600000000 ] - [ 0.0007902400000000, -0.0002863600000000, -0.0004726300000000 ] - [ -0.0001408700000000, 0.0009385600000000, -0.0002422300000000 ] - [ 0.0001035600000000, 0.0002452600000000, -0.0008671800000000 ] - [ -0.0001986400000000, -0.0008609100000000, 0.0002392200000000 ] - [ -0.0001090300000000, -0.0000311800000000, 0.0002048500000000 ] - [ -0.0008962600000000, 0.0000439800000000, 0.0008004600000000 ] - [ 0.0002991000000000, 0.0003810700000000, -0.0004732100000000 ] - [ -0.0001219300000000, -0.0003790100000000, -0.0012768900000000 ] - [ -0.0002876700000000, -0.0003907800000000, 0.0005506600000000 ] - [ -0.0002727900000000, 0.0017796900000000, 0.0008144100000000 ] - [ 0.0005612400000000, -0.0004765900000000, 0.0003459500000000 ] - [ -0.0049170300000000, 0.0058195700000000, 0.0506846600000000 ] - [ -0.0004320100000000, -0.0003328400000000, 0.0005662800000000 ] - [ 0.0011367200000000, -0.0000946400000000, -0.0002968600000000 ] - [ 0.0006159200000000, 0.0007433600000000, -0.0020953900000000 ] - [ 0.0000100500000000, -0.0004481500000000, 0.0000578400000000 ] - [ -0.0000441800000000, -0.0002881600000000, 0.0002260400000000 ] - [ -0.0084495000000000, 0.0193932600000000, 0.0448492500000000 ] - [ 0.0007682600000000, -0.0037769600000000, 0.0031335400000000 ] - [ 0.0015102100000000, 0.0008297500000000, 0.0011408100000000 ] - [ 0.0004971600000000, 0.0001376500000000, -0.0002276400000000 ] - [ 0.0012172300000000, 0.0013738500000000, -0.0032670700000000 ] - [ 0.0000555900000000, 0.0004231400000000, -0.0001858600000000 ] - [ 0.0007454900000000, -0.0004976400000000, 0.0001832300000000 ] - [ -0.0002030100000000, -0.0005921800000000, -0.0001017400000000 ] - [ -0.0190503000000000, 0.0064041100000000, 0.0403427000000000 ] - [ -0.0001942000000000, 0.0007023200000000, -0.0027912100000000 ] - [ 0.0000888200000000, -0.0000646600000000, 0.0004695300000000 ] - [ 0.0001477400000000, -0.0003352900000000, 0.0005376400000000 ] - [ -0.0001066400000000, 0.0002736300000000, -0.0009859400000000 ] - [ 0.0032495400000000, 0.0029219300000000, 0.0026364900000000 ] - [ 0.0001765500000000, 0.0007349100000000, -0.0009075800000000 ] - [ 0.0001336700000000, 0.0001517300000000, 0.0000118100000000 ] - [ -0.0034320400000000, -0.0004674400000000, 0.0015500800000000 ] - [ -0.0033221300000000, -0.0009409100000000, -0.0018203800000000 ] - [ -0.0001697900000000, 0.0002682700000000, 0.0004192900000000 ] - [ 0.0042181600000000, 0.0035380800000000, 0.0040336700000000 ] - [ -0.0003742800000000, 0.0000256800000000, -0.0003454800000000 ]- atom: 6 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ 0.0000776600000000, -0.0003676000000000, -0.0005604600000000 ] - [ 0.0001014200000000, -0.0002115600000000, 0.0007189500000000 ] - [ -0.0007583500000000, 0.0021400200000000, -0.0020016100000000 ] - [ -0.0006951300000000, -0.0007150500000000, -0.0001674600000000 ] - [ -0.0007818600000000, 0.0008224100000000, -0.0015066200000000 ] - [ -0.0328796900000000, 0.0379270800000000, 0.1452007300000000 ] - [ -0.0009793400000000, 0.0000340000000000, -0.0002843300000000 ] - [ -0.0005674300000000, -0.0009458700000000, -0.0002115200000000 ] - [ 0.0010127800000000, 0.0003684700000000, -0.0007858200000000 ] - [ 0.0019683700000000, -0.0037025700000000, 0.0000490600000000 ] - [ 0.0001738600000000, -0.0003949600000000, -0.0000034900000000 ] - [ -0.0005914200000000, 0.0033147400000000, -0.0001809400000000 ] - [ -0.0000485300000000, 0.0010422900000000, -0.0008749400000000 ] - [ -0.0005618900000000, -0.0008323100000000, -0.0001416800000000 ] - [ -0.0002716000000000, -0.0000019200000000, -0.0009081200000000 ] - [ 0.0010729900000000, 0.0052994500000000, 0.0016372800000000 ] - [ 0.0014329600000000, 0.0000222600000000, -0.0058827800000000 ] - [ 0.0000941400000000, -0.0001926300000000, -0.0000847500000000 ] - [ 0.0001022500000000, -0.0001832100000000, 0.0000909400000000 ] - [ 0.0034880000000000, -0.0072126100000000, -0.0001704500000000 ] - [ -0.0009080100000000, 0.0004807900000000, -0.0008827300000000 ] - [ 0.0003133000000000, -0.0006352200000000, 0.0001997900000000 ] - [ 0.0006988900000000, 0.0004120500000000, 0.0006357900000000 ] - [ -0.0002135900000000, 0.0005737200000000, 0.0011399000000000 ] - [ -0.0004550200000000, 0.0005789700000000, 0.0005579700000000 ] - [ 0.0008138600000000, -0.0000318600000000, 0.0003293100000000 ] - [ -0.0001189900000000, 0.0009365300000000, -0.0001335700000000 ] - [ -0.0005233600000000, -0.0002618200000000, 0.0002125600000000 ] - [ 0.0042337500000000, -0.0023258100000000, -0.0008376800000000 ] - [ -0.0006845500000000, -0.0007314000000000, 0.0001437900000000 ] - [ 0.0005334000000000, 0.0001214900000000, 0.0001970100000000 ] - [ 0.0006695700000000, 0.0004276000000000, 0.0004602400000000 ] - [ 0.0004673600000000, 0.0000153500000000, 0.0004748700000000 ] - [ -0.0000772700000000, 0.0009369600000000, -0.0005001000000000 ] - [ -0.0003321200000000, -0.0010068600000000, -0.0000545100000000 ] - [ 0.0004313600000000, -0.0005424900000000, -0.0003601200000000 ] - [ -0.0022061600000000, 0.0031501300000000, 0.0025952300000000 ] - [ -0.0000708200000000, 0.0006759000000000, 0.0004296400000000 ] - [ -0.0006944700000000, -0.0010040200000000, 0.0011898800000000 ] - [ 0.0000984900000000, -0.0021407500000000, -0.0003816700000000 ] - [ 0.0000970700000000, 0.0000722400000000, 0.0003278600000000 ] - [ -0.0000016400000000, 0.0012100900000000, 0.0002788300000000 ] - [ -0.0001111400000000, -0.0002803600000000, 0.0003397500000000 ] - [ 0.0011531300000000, -0.0003436300000000, -0.0013409600000000 ] - [ 0.0000081300000000, -0.0005715000000000, -0.0006138300000000 ] - [ -0.0002094800000000, 0.0002307900000000, 0.0023545500000000 ] - [ -0.0000250700000000, 0.0005712600000000, 0.0005187700000000 ] - [ 0.0005676200000000, -0.0015873600000000, -0.0018544600000000 ] - [ 0.0004451200000000, 0.0009534300000000, -0.0007502200000000 ] - [ 0.0046702300000000, -0.0050723300000000, -0.0507462800000000 ] - [ -0.0005834100000000, -0.0001136100000000, -0.0001987600000000 ] - [ -0.0001032800000000, -0.0003618900000000, -0.0000318400000000 ] - [ -0.0005286700000000, -0.0007834100000000, 0.0018250200000000 ] - [ -0.0000984300000000, 0.0004551900000000, 0.0002174100000000 ] - [ -0.0000341000000000, 0.0002795700000000, 0.0000619700000000 ] - [ 0.0083090600000000, -0.0205363300000000, -0.0457439800000000 ] - [ -0.0014256300000000, 0.0035000000000000, -0.0023677600000000 ] - [ -0.0016656400000000, -0.0012610500000000, -0.0020058400000000 ] - [ 0.0001524200000000, 0.0001708800000000, -0.0005698200000000 ] - [ -0.0018482100000000, -0.0010160500000000, 0.0040529600000000 ] - [ -0.0002000000000000, -0.0000537300000000, 0.0001096300000000 ] - [ -0.0006432100000000, 0.0009229500000000, -0.0001252000000000 ] - [ 0.0003383200000000, 0.0001978300000000, 0.0001808800000000 ] - [ 0.0180175200000000, -0.0057667700000000, -0.0405635700000000 ] - [ 0.0001268200000000, -0.0002660900000000, 0.0019152100000000 ] - [ 0.0000099900000000, 0.0005172300000000, 0.0004318800000000 ] - [ -0.0000336900000000, -0.0001277600000000, 0.0003797100000000 ] - [ 0.0007508500000000, -0.0005574700000000, 0.0001902600000000 ] - [ -0.0034358000000000, -0.0028220600000000, -0.0021609000000000 ] - [ 0.0000196100000000, -0.0006150400000000, 0.0003952000000000 ] - [ 0.0000604200000000, -0.0002420700000000, -0.0005354000000000 ] - [ 0.0033053600000000, 0.0003977700000000, -0.0010003300000000 ] - [ 0.0026280800000000, 0.0003012500000000, 0.0015188500000000 ] - [ 0.0008335900000000, -0.0008895400000000, -0.0001796800000000 ] - [ -0.0036203000000000, -0.0029545400000000, -0.0037616700000000 ] - [ -0.0002904600000000, 0.0006024000000000, 0.0001041800000000 ]- atom: 13 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ 0.0116713000000000, -0.0064146000000000, 0.0008181100000000 ] - [ 0.0003041500000000, -0.0023722300000000, 0.0023047300000000 ] - [ 0.0022967900000000, -0.0046280300000000, -0.0008687100000000 ] - [ -0.0001639500000000, 0.0003262500000000, 0.0011170500000000 ] - [ 0.0019364500000000, 0.0110095800000000, 0.0021952500000000 ] - [ 0.0012284700000000, 0.0005408200000000, 0.0008563000000000 ] - [ -0.0023923400000000, -0.0017068300000000, -0.0006805500000000 ] - [ -0.0007199600000000, -0.0002496400000000, -0.0003316400000000 ] - [ 0.0434894000000000, 0.0078215300000000, 0.0164737100000000 ] - [ 0.0025956600000000, -0.0022324600000000, 0.0018058700000000 ] - [ 0.0030436700000000, -0.0000867900000000, 0.0011895800000000 ] - [ -0.0001034800000000, 0.0024436200000000, 0.0049374900000000 ] - [ -0.2865775200000000, 0.0730746900000000, -0.0084095200000000 ] - [ -0.0016387000000000, -0.0008305000000000, -0.0018259600000000 ] - [ -0.0031022600000000, 0.0003123000000000, -0.0013614500000000 ] - [ -0.0030133200000000, 0.0021592900000000, -0.0075535700000000 ] - [ 0.0171995100000000, -0.0249941500000000, 0.0149762700000000 ] - [ 0.0002053700000000, -0.0008642800000000, -0.0007271400000000 ] - [ -0.0015401700000000, 0.0016474100000000, 0.0008298200000000 ] - [ 0.0009217700000000, -0.0011165700000000, -0.0001252500000000 ] - [ 0.0332921400000000, 0.0105039400000000, -0.0339936100000000 ] - [ 0.0002061000000000, 0.0001907200000000, 0.0006873600000000 ] - [ 0.0014315000000000, -0.0007265600000000, -0.0002097400000000 ] - [ 0.0024328800000000, 0.0042761700000000, 0.0055546100000000 ] - [ 0.0001729700000000, 0.0007986100000000, 0.0006141500000000 ] - [ 0.0961323900000000, -0.0239509700000000, -0.0136323600000000 ] - [ -0.0001407200000000, 0.0006094300000000, -0.0003597500000000 ] - [ 0.0000257200000000, -0.0017211500000000, 0.0005349800000000 ] - [ -0.0008502800000000, -0.0014949300000000, -0.0021164000000000 ] - [ 0.0276609200000000, -0.0165374100000000, -0.0033120300000000 ] - [ 0.0011196700000000, -0.0003102700000000, 0.0004071700000000 ] - [ 0.0035281000000000, 0.0011743200000000, 0.0004292700000000 ] - [ -0.0040347300000000, -0.0107571200000000, 0.0035704000000000 ] - [ 0.0010765700000000, -0.0000404700000000, -0.0009806300000000 ] - [ -0.0007464200000000, 0.0012451100000000, 0.0015126300000000 ] - [ 0.0024534200000000, 0.0013836300000000, -0.0028998500000000 ] - [ -0.0012922200000000, 0.0031438300000000, -0.0026212100000000 ] - [ -0.0030187900000000, 0.0021340000000000, 0.0006787200000000 ] - [ 0.0006187700000000, -0.0019755900000000, -0.0005140600000000 ] - [ -0.0030449300000000, 0.0002076200000000, -0.0001115700000000 ] - [ -0.0163074600000000, 0.0038481600000000, 0.0041356100000000 ] - [ -0.0002450400000000, 0.0008593000000000, -0.0004177700000000 ] - [ -0.0015098900000000, 0.0004323300000000, 0.0006565200000000 ] - [ 0.0031966300000000, -0.0012927100000000, 0.0002045700000000 ] - [ -0.0024047400000000, 0.0008676200000000, -0.0016526500000000 ] - [ -0.0015316700000000, 0.0011644100000000, -0.0003565100000000 ] - [ -0.0008314700000000, 0.0001989800000000, -0.0002685400000000 ] - [ -0.0025277700000000, -0.0044266100000000, -0.0038103000000000 ] - [ 0.0013941400000000, -0.0012281800000000, 0.0175002100000000 ] - [ 0.0006434900000000, -0.0011900300000000, -0.0000548100000000 ] - [ -0.0005021500000000, -0.0006495500000000, 0.0013763800000000 ] - [ 0.0385545400000000, -0.0083811200000000, 0.0013290100000000 ] - [ -0.0089530600000000, 0.0079960900000000, -0.0062834800000000 ] - [ -0.0005447900000000, 0.0005651300000000, 0.0000045000000000 ] - [ 0.0001281600000000, 0.0001196800000000, -0.0000399500000000 ] - [ -0.0013363200000000, -0.0003215300000000, -0.0017382100000000 ] - [ 0.0008480400000000, -0.0000084500000000, 0.0000908000000000 ] - [ 0.0005824900000000, 0.0015532700000000, 0.0041697200000000 ] - [ 0.0010749300000000, 0.0010642800000000, 0.0000252700000000 ] - [ -0.0027492100000000, 0.0052799600000000, 0.0031076400000000 ] - [ -0.0159547000000000, -0.0053573800000000, -0.0056277100000000 ] - [ -0.0013949200000000, 0.0001503600000000, -0.0004694300000000 ] - [ -0.0013465400000000, 0.0023038800000000, -0.0010609700000000 ] - [ -0.0009870400000000, -0.0006263000000000, -0.0015885400000000 ] - [ 0.0616487800000000, -0.0157967800000000, 0.0095895300000000 ] - [ -0.0000729100000000, 0.0015077600000000, 0.0014805000000000 ] - [ 0.0017172700000000, -0.0007721100000000, 0.0007992600000000 ] - [ 0.0029116300000000, -0.0034671500000000, -0.0009514300000000 ] - [ 0.0151702200000000, -0.0036353300000000, 0.0121978300000000 ] - [ 0.0011278900000000, 0.0004691800000000, 0.0004816900000000 ] - [ 0.0021999800000000, 0.0020376500000000, 0.0005584400000000 ] - [ 0.0061043800000000, 0.0002502700000000, 0.0023008000000000 ] - [ -0.0023951700000000, 0.0002604400000000, -0.0027160600000000 ] - [ -0.0023542300000000, 0.0045696000000000, -0.0085958100000000 ] - [ -0.0050519300000000, -0.0010161100000000, 0.0009036700000000 ] - [ -0.0109655100000000, -0.0093213700000000, -0.0041382600000000 ]- atom: 13 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ -0.0119895200000000, 0.0057182100000000, -0.0012513600000000 ] - [ -0.0002684100000000, 0.0014310200000000, -0.0017468500000000 ] - [ -0.0023295100000000, 0.0036674700000000, 0.0003224100000000 ] - [ 0.0001247300000000, 0.0006217800000000, -0.0016688000000000 ] - [ -0.0018910100000000, -0.0101755100000000, -0.0016779900000000 ] - [ 0.0003029500000000, 0.0001616300000000, -0.0004501200000000 ] - [ 0.0008643700000000, 0.0024229300000000, 0.0002643000000000 ] - [ -0.0008130500000000, -0.0004649700000000, -0.0000846700000000 ] - [ -0.0417319400000000, -0.0080361000000000, -0.0159688600000000 ] - [ -0.0023234300000000, 0.0015288900000000, -0.0013720100000000 ] - [ -0.0027712100000000, 0.0008093900000000, -0.0007615100000000 ] - [ -0.0001570700000000, -0.0017506400000000, -0.0054168400000000 ] - [ 0.2937763500000000, -0.0799290300000000, 0.0050399200000000 ] - [ 0.0008363600000000, 0.0003616300000000, 0.0007067500000000 ] - [ 0.0023085700000000, 0.0001632200000000, 0.0002412000000000 ] - [ 0.0038061100000000, -0.0017260800000000, 0.0087229300000000 ] - [ -0.0171330000000000, 0.0248704600000000, -0.0144411300000000 ] - [ -0.0002702200000000, 0.0010204000000000, 0.0003762900000000 ] - [ 0.0014922500000000, -0.0018115100000000, -0.0011953900000000 ] - [ -0.0008553800000000, 0.0009701600000000, 0.0004742500000000 ] - [ -0.0347808000000000, -0.0097210600000000, 0.0332855700000000 ] - [ 0.0008363700000000, 0.0004004400000000, 0.0003629800000000 ] - [ -0.0003949900000000, 0.0001348500000000, 0.0012644800000000 ] - [ -0.0033351200000000, -0.0048908800000000, -0.0066313100000000 ] - [ -0.0011791100000000, -0.0003589800000000, -0.0002517900000000 ] - [ -0.1034247500000000, 0.0283214900000000, 0.0161133200000000 ] - [ -0.0005532000000000, -0.0001569800000000, 0.0003486800000000 ] - [ -0.0007217800000000, 0.0012736500000000, -0.0005518200000000 ] - [ 0.0015832800000000, 0.0010543000000000, 0.0020337000000000 ] - [ -0.0268229500000000, 0.0176539400000000, 0.0028110100000000 ] - [ 0.0000773600000000, -0.0002314000000000, 0.0003310600000000 ] - [ -0.0023383200000000, -0.0006427500000000, 0.0003137800000000 ] - [ 0.0047123600000000, 0.0109394500000000, -0.0035989800000000 ] - [ -0.0017109200000000, 0.0001265600000000, 0.0009701200000000 ] - [ 0.0001194400000000, -0.0013311600000000, -0.0015238600000000 ] - [ -0.0018536000000000, -0.0014444300000000, 0.0029032000000000 ] - [ 0.0013675500000000, -0.0019364300000000, 0.0019801100000000 ] - [ 0.0030414800000000, -0.0008893600000000, -0.0000036600000000 ] - [ -0.0006277700000000, 0.0007375600000000, 0.0011948300000000 ] - [ 0.0030506900000000, -0.0014672000000000, -0.0005621400000000 ] - [ 0.0164355800000000, -0.0035802600000000, -0.0046297300000000 ] - [ 0.0000199400000000, -0.0005352500000000, 0.0009462900000000 ] - [ 0.0012894400000000, -0.0007610400000000, -0.0001307100000000 ] - [ -0.0030034200000000, 0.0009682900000000, -0.0007089800000000 ] - [ 0.0027215000000000, -0.0010677300000000, 0.0005855300000000 ] - [ 0.0012190800000000, -0.0013497400000000, 0.0014156900000000 ] - [ 0.0005212200000000, -0.0000081300000000, 0.0013392300000000 ] - [ 0.0028522500000000, 0.0046571000000000, 0.0027795400000000 ] - [ -0.0003800900000000, 0.0016828200000000, -0.0180174000000000 ] - [ -0.0018436700000000, 0.0017378300000000, -0.0006823100000000 ] - [ -0.0005003100000000, 0.0002068400000000, -0.0010138300000000 ] - [ -0.0377597300000000, 0.0084680700000000, -0.0005051800000000 ] - [ 0.0091145500000000, -0.0080149700000000, 0.0059924000000000 ] - [ 0.0004525100000000, -0.0005712200000000, 0.0002668200000000 ] - [ -0.0002196200000000, -0.0001149600000000, 0.0003144500000000 ] - [ 0.0014336700000000, 0.0003288000000000, 0.0014783500000000 ] - [ -0.0015008800000000, -0.0002837500000000, 0.0007087100000000 ] - [ -0.0006830800000000, -0.0020172600000000, -0.0050891200000000 ] - [ -0.0004264800000000, -0.0007751100000000, -0.0008280900000000 ] - [ 0.0021426100000000, -0.0049946900000000, -0.0023248100000000 ] - [ 0.0159413900000000, 0.0057757700000000, 0.0056159200000000 ] - [ 0.0015356900000000, 0.0002850600000000, 0.0005491500000000 ] - [ 0.0014813200000000, -0.0027500100000000, 0.0011442200000000 ] - [ 0.0008588600000000, 0.0002085700000000, 0.0015240700000000 ] - [ -0.0620782800000000, 0.0161599200000000, -0.0103024000000000 ] - [ 0.0001808500000000, -0.0010576900000000, -0.0005741400000000 ] - [ -0.0016247500000000, 0.0003132800000000, 0.0001142400000000 ] - [ -0.0022987200000000, 0.0032159500000000, 0.0001547100000000 ] - [ -0.0154683600000000, 0.0037783400000000, -0.0117489000000000 ] - [ -0.0009385700000000, -0.0003927700000000, -0.0010102400000000 ] - [ -0.0020160000000000, -0.0021294400000000, -0.0010842600000000 ] - [ -0.0063058700000000, -0.0003335800000000, -0.0017575900000000 ] - [ 0.0017121600000000, -0.0008736100000000, 0.0024742800000000 ] - [ 0.0030029200000000, -0.0052122600000000, 0.0088740600000000 ] - [ 0.0057626600000000, 0.0016551800000000, -0.0006711100000000 ] - [ 0.0103464500000000, 0.0099567000000000, 0.0038993900000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0052092300000000, -0.0009418100000000, 0.0049337500000000 ] - [ 0.0001082200000000, -0.0000312500000000, 0.0017248400000000 ] - [ -0.0025268800000000, 0.0072292000000000, 0.0004172600000000 ] - [ 0.0004876900000000, 0.0022718300000000, 0.0010033800000000 ] - [ 0.0067805800000000, -0.0014120800000000, -0.0013479300000000 ] - [ -0.0004918500000000, -0.0035661300000000, -0.0016484800000000 ] - [ -0.0024878700000000, 0.0044909100000000, -0.0015332000000000 ] - [ -0.0004798700000000, 0.0030512600000000, 0.0001598600000000 ] - [ 0.0370312300000000, -0.0229082700000000, 0.0200725400000000 ] - [ -0.0015978500000000, 0.0049346100000000, -0.0013919700000000 ] - [ 0.0000103000000000, 0.0029994100000000, 0.0000844900000000 ] - [ 0.0021943900000000, 0.0012137400000000, -0.0001953300000000 ] - [ 0.0751452800000000, -0.2746771500000000, 0.0139951900000000 ] - [ 0.0001963500000000, 0.0038071200000000, -0.0007494200000000 ] - [ -0.0003161100000000, 0.0067043100000000, 0.0001232300000000 ] - [ -0.0015576800000000, -0.0077930200000000, 0.0041408300000000 ] - [ -0.0451996900000000, 0.0077474700000000, -0.0051521800000000 ] - [ -0.0004841800000000, 0.0035327600000000, 0.0009901100000000 ] - [ 0.0009440600000000, 0.0050531600000000, 0.0016847500000000 ] - [ 0.0004227300000000, -0.0040548000000000, -0.0002698700000000 ] - [ -0.0052710100000000, -0.0137650700000000, 0.0151448500000000 ] - [ 0.0003353900000000, 0.0052918200000000, -0.0000180900000000 ] - [ 0.0010713900000000, 0.0043671200000000, -0.0000562000000000 ] - [ 0.0080997700000000, -0.0117523600000000, 0.0111130400000000 ] - [ -0.0001196300000000, -0.0036402600000000, -0.0004666200000000 ] - [ -0.0332958000000000, 0.0653511200000000, 0.0040895500000000 ] - [ -0.0004337800000000, -0.0027962600000000, 0.0006372500000000 ] - [ -0.0003531400000000, -0.0040489900000000, 0.0003000100000000 ] - [ 0.0023875800000000, 0.0015266600000000, -0.0096701000000000 ] - [ -0.0169607500000000, 0.0404125900000000, -0.0066209400000000 ] - [ 0.0004902800000000, -0.0029036400000000, 0.0002220600000000 ] - [ 0.0012847000000000, -0.0046473100000000, 0.0011626400000000 ] - [ -0.0013385000000000, 0.0086131700000000, -0.0007967200000000 ] - [ -0.0003297200000000, -0.0039806100000000, -0.0008406300000000 ] - [ -0.0000763100000000, -0.0050637800000000, -0.0018391800000000 ] - [ -0.0015399200000000, 0.0071733100000000, -0.0004778800000000 ] - [ 0.0087648100000000, -0.0055914700000000, 0.0038676600000000 ] - [ -0.0010984500000000, -0.0019314700000000, -0.0014391700000000 ] - [ -0.0011891600000000, -0.0022259100000000, -0.0000314100000000 ] - [ -0.0009882500000000, -0.0010683000000000, 0.0010905500000000 ] - [ 0.0047419400000000, 0.0007184900000000, -0.0039410300000000 ] - [ -0.0010556400000000, -0.0031091000000000, 0.0008729000000000 ] - [ 0.0006195000000000, -0.0026573300000000, 0.0005304500000000 ] - [ -0.0043732600000000, 0.0004167800000000, -0.0045073900000000 ] - [ -0.0004949000000000, 0.0011164600000000, -0.0036620500000000 ] - [ 0.0011371800000000, -0.0040422200000000, 0.0017650300000000 ] - [ -0.0005154500000000, -0.0015400200000000, 0.0002460200000000 ] - [ -0.0010250700000000, 0.0027119500000000, 0.0000472600000000 ] - [ 0.0003806100000000, 0.0052441600000000, -0.0088679200000000 ] - [ -0.0007895200000000, 0.0032343400000000, 0.0011309000000000 ] - [ -0.0010862700000000, -0.0030518800000000, 0.0008402000000000 ] - [ -0.0063445200000000, 0.0627906600000000, 0.0317858500000000 ] - [ 0.0031866600000000, 0.0242922900000000, -0.0065894200000000 ] - [ 0.0001245000000000, -0.0034427600000000, -0.0004994300000000 ] - [ 0.0000448400000000, -0.0044112100000000, 0.0006145800000000 ] - [ 0.0001294800000000, 0.0043001200000000, 0.0011769300000000 ] - [ -0.0006213200000000, -0.0000420500000000, -0.0015106200000000 ] - [ 0.0005425500000000, 0.0037018100000000, 0.0007935200000000 ] - [ 0.0008917400000000, -0.0003650200000000, -0.0002030000000000 ] - [ 0.0088795600000000, -0.0063702900000000, -0.0031289300000000 ] - [ -0.0152284300000000, -0.0037506000000000, -0.0077086800000000 ] - [ 0.0019072300000000, -0.0016754100000000, 0.0008187000000000 ] - [ 0.0002260100000000, -0.0020747900000000, 0.0005694600000000 ] - [ -0.0008262000000000, 0.0003531300000000, 0.0001785000000000 ] - [ -0.0160579600000000, 0.0900464000000000, -0.0468029500000000 ] - [ 0.0000899800000000, -0.0032277700000000, -0.0012749600000000 ] - [ 0.0001027000000000, -0.0045530900000000, 0.0010405900000000 ] - [ -0.0027611500000000, -0.0017780500000000, -0.0013267600000000 ] - [ -0.0033297000000000, -0.0036197100000000, -0.0060202300000000 ] - [ 0.0001720500000000, 0.0028410500000000, -0.0004683100000000 ] - [ 0.0007281500000000, 0.0062803200000000, 0.0002203400000000 ] - [ -0.0009005800000000, -0.0040881400000000, 0.0025041100000000 ] - [ -0.0019833500000000, 0.0066653200000000, 0.0068397900000000 ] - [ 0.0017479200000000, 0.0079354000000000, -0.0108859100000000 ] - [ 0.0056265500000000, 0.0119153500000000, -0.0082198500000000 ] - [ -0.0067134000000000, 0.0122637900000000, 0.0112298100000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0054843900000000, 0.0002074200000000, -0.0053846700000000 ] - [ -0.0000716300000000, -0.0009095900000000, -0.0012051200000000 ] - [ 0.0025109300000000, -0.0082251900000000, -0.0009548800000000 ] - [ -0.0005250900000000, -0.0013355700000000, -0.0015435200000000 ] - [ -0.0067883400000000, 0.0023976000000000, 0.0018754000000000 ] - [ 0.0020338100000000, 0.0042913000000000, 0.0020687200000000 ] - [ 0.0009307300000000, -0.0037894400000000, 0.0011071300000000 ] - [ -0.0010638600000000, -0.0037706900000000, -0.0005816800000000 ] - [ -0.0355458100000000, 0.0223549000000000, -0.0197195400000000 ] - [ 0.0018839200000000, -0.0056496300000000, 0.0018387500000000 ] - [ 0.0002607700000000, -0.0022952600000000, 0.0003434800000000 ] - [ -0.0024708600000000, -0.0004755700000000, -0.0002446400000000 ] - [ -0.0777663500000000, 0.2751010700000000, -0.0171058700000000 ] - [ -0.0010000800000000, -0.0042891000000000, -0.0003742200000000 ] - [ -0.0004677500000000, -0.0062407600000000, -0.0012429000000000 ] - [ 0.0023362900000000, 0.0082712800000000, -0.0030222000000000 ] - [ 0.0455198200000000, -0.0077398300000000, 0.0056746400000000 ] - [ 0.0004137700000000, -0.0033874200000000, -0.0013510900000000 ] - [ -0.0010193500000000, -0.0052273800000000, -0.0020629900000000 ] - [ -0.0003610700000000, 0.0038955100000000, 0.0006281500000000 ] - [ 0.0042597500000000, 0.0144923300000000, -0.0162507200000000 ] - [ 0.0007172900000000, -0.0047121200000000, 0.0010822600000000 ] - [ -0.0000237000000000, -0.0049731000000000, 0.0011127900000000 ] - [ -0.0091377300000000, 0.0110466400000000, -0.0121391000000000 ] - [ -0.0009002800000000, 0.0041039500000000, 0.0008176200000000 ] - [ 0.0327891800000000, -0.0646529100000000, -0.0037444700000000 ] - [ -0.0002549300000000, 0.0032819700000000, -0.0006366000000000 ] - [ -0.0003442300000000, 0.0035831700000000, -0.0003000300000000 ] - [ -0.0016784300000000, -0.0019953900000000, 0.0095850000000000 ] - [ 0.0180496100000000, -0.0378667900000000, 0.0062197000000000 ] - [ 0.0006895500000000, 0.0023417700000000, 0.0005031000000000 ] - [ -0.0000962500000000, 0.0051987000000000, -0.0004343000000000 ] - [ 0.0019867100000000, -0.0085545000000000, 0.0008107300000000 ] - [ -0.0003045600000000, 0.0040713800000000, 0.0008192600000000 ] - [ -0.0005561300000000, 0.0050024500000000, 0.0018259200000000 ] - [ 0.0021823700000000, -0.0072624600000000, 0.0005221700000000 ] - [ -0.0087072100000000, 0.0067961500000000, -0.0045164700000000 ] - [ 0.0011172700000000, 0.0031960900000000, 0.0021194300000000 ] - [ 0.0012067500000000, 0.0009723400000000, 0.0007139700000000 ] - [ 0.0009808800000000, -0.0001709900000000, -0.0017671400000000 ] - [ -0.0046286100000000, -0.0004136000000000, 0.0034385300000000 ] - [ 0.0008374700000000, 0.0034331100000000, -0.0003346500000000 ] - [ -0.0008366200000000, 0.0023465800000000, 0.0000105900000000 ] - [ 0.0045635500000000, -0.0007448000000000, 0.0039510500000000 ] - [ 0.0008088300000000, -0.0012988500000000, 0.0026200600000000 ] - [ -0.0014544400000000, 0.0038691700000000, -0.0007160000000000 ] - [ 0.0002005600000000, 0.0017281400000000, 0.0008179800000000 ] - [ 0.0013320700000000, -0.0025501000000000, -0.0011025800000000 ] - [ 0.0006435200000000, -0.0047967400000000, 0.0085227400000000 ] - [ -0.0003885400000000, -0.0026868900000000, -0.0018608400000000 ] - [ 0.0000705300000000, 0.0026007000000000, -0.0004795900000000 ] - [ 0.0074479100000000, -0.0633203300000000, -0.0331042600000000 ] - [ -0.0032363200000000, -0.0243405800000000, 0.0063073500000000 ] - [ -0.0001999900000000, 0.0034434300000000, 0.0007810000000000 ] - [ -0.0001141900000000, 0.0044282800000000, -0.0003297500000000 ] - [ -0.0000517000000000, -0.0042992400000000, -0.0014598700000000 ] - [ -0.0000297400000000, -0.0002593900000000, 0.0022953200000000 ] - [ -0.0006514100000000, -0.0041501800000000, -0.0016918700000000 ] - [ -0.0002385100000000, 0.0006743800000000, -0.0005837100000000 ] - [ -0.0095967500000000, 0.0067137300000000, 0.0039497300000000 ] - [ 0.0151814500000000, 0.0041484200000000, 0.0076808800000000 ] - [ -0.0017799500000000, 0.0020747900000000, -0.0007453400000000 ] - [ -0.0000905100000000, 0.0016937400000000, -0.0004943100000000 ] - [ 0.0007033200000000, -0.0007436000000000, -0.0002470800000000 ] - [ 0.0180386400000000, -0.0937051700000000, 0.0502016700000000 ] - [ 0.0000290700000000, 0.0036839800000000, 0.0021752700000000 ] - [ 0.0000083000000000, 0.0041113200000000, -0.0001338300000000 ] - [ 0.0034398800000000, 0.0014836100000000, 0.0005366400000000 ] - [ 0.0031598600000000, 0.0036803200000000, 0.0065717400000000 ] - [ 0.0000192300000000, -0.0027636100000000, -0.0000577200000000 ] - [ -0.0005380300000000, -0.0063840800000000, -0.0007429100000000 ] - [ 0.0007211900000000, 0.0040181200000000, -0.0019676400000000 ] - [ 0.0013297000000000, -0.0072795300000000, -0.0071579500000000 ] - [ -0.0010438000000000, -0.0085360900000000, 0.0111118600000000 ] - [ -0.0049679200000000, -0.0113425800000000, 0.0085487000000000 ] - [ 0.0060105400000000, -0.0115988100000000, -0.0113972800000000 ]- atom: 13 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ -0.0042471300000000, 0.0026258700000000, 0.0030723800000000 ] - [ -0.0004118800000000, -0.0037743600000000, 0.0084972100000000 ] - [ -0.0006415600000000, -0.0011044900000000, -0.0013009300000000 ] - [ 0.0006330500000000, 0.0007853500000000, 0.0002117600000000 ] - [ -0.0016724700000000, -0.0039432100000000, -0.0085352200000000 ] - [ 0.0014768500000000, -0.0002365300000000, 0.0017393900000000 ] - [ -0.0005309900000000, 0.0016598100000000, -0.0005982100000000 ] - [ -0.0001208600000000, -0.0006553300000000, 0.0004419500000000 ] - [ -0.0076290600000000, 0.0065745800000000, -0.0039833100000000 ] - [ 0.0023420100000000, -0.0037822100000000, 0.0000733100000000 ] - [ -0.0007891400000000, 0.0003148000000000, -0.0000017000000000 ] - [ 0.0078611100000000, 0.0048347500000000, -0.0046700500000000 ] - [ 0.1028887900000000, -0.0117184000000000, -0.3095600200000000 ] - [ -0.0011228600000000, 0.0001556100000000, 0.0007054900000000 ] - [ -0.0001458700000000, 0.0008382100000000, -0.0027948400000000 ] - [ -0.0059205400000000, -0.0038198200000000, 0.0137333600000000 ] - [ 0.0252679600000000, -0.0012588000000000, -0.0104557300000000 ] - [ -0.0008607600000000, -0.0003808400000000, 0.0026115700000000 ] - [ 0.0013389800000000, 0.0014122100000000, -0.0043005600000000 ] - [ -0.0033841300000000, -0.0019156000000000, 0.0013840300000000 ] - [ -0.0291951700000000, 0.0013795900000000, 0.0208849600000000 ] - [ 0.0005285200000000, -0.0001123400000000, 0.0009419700000000 ] - [ 0.0001825600000000, 0.0002774700000000, 0.0004191100000000 ] - [ 0.0142155100000000, -0.0106247500000000, 0.0459187100000000 ] - [ -0.0007028800000000, 0.0013423800000000, 0.0012412600000000 ] - [ -0.0521862400000000, 0.0096159000000000, 0.0571549600000000 ] - [ -0.0001441000000000, 0.0009851400000000, -0.0009741100000000 ] - [ -0.0003924200000000, 0.0001861900000000, 0.0006466600000000 ] - [ 0.0060545900000000, 0.0008010300000000, -0.0147068200000000 ] - [ -0.0122588000000000, -0.0027952200000000, 0.0401889100000000 ] - [ 0.0007958200000000, -0.0010157900000000, -0.0016310100000000 ] - [ -0.0002200700000000, -0.0006928300000000, 0.0015049600000000 ] - [ 0.0061763600000000, 0.0064964400000000, -0.0007725100000000 ] - [ -0.0010780400000000, 0.0001384800000000, -0.0002073200000000 ] - [ 0.0008007500000000, -0.0001877500000000, 0.0012353800000000 ] - [ -0.0049619300000000, 0.0118500300000000, -0.0085559800000000 ] - [ -0.0071231200000000, 0.0051850500000000, -0.0040600300000000 ] - [ 0.0014588400000000, -0.0004764000000000, -0.0011147600000000 ] - [ -0.0028547500000000, -0.0038629700000000, 0.0016114800000000 ] - [ 0.0016825900000000, -0.0004644500000000, 0.0000129600000000 ] - [ 0.0081091400000000, -0.0027683300000000, -0.0039784900000000 ] - [ -0.0002531200000000, 0.0010093400000000, -0.0001736600000000 ] - [ 0.0003601400000000, -0.0005506200000000, 0.0003681400000000 ] - [ -0.0137383600000000, -0.0032935500000000, -0.0095499700000000 ] - [ 0.0004697200000000, -0.0003221500000000, -0.0059935500000000 ] - [ -0.0001809600000000, 0.0001497100000000, 0.0017706200000000 ] - [ -0.0003443900000000, -0.0001300300000000, 0.0001937000000000 ] - [ -0.0010965900000000, 0.0010941100000000, 0.0052616000000000 ] - [ 0.0045366800000000, 0.0010201900000000, -0.0137376100000000 ] - [ 0.0012066000000000, 0.0006324700000000, -0.0043895300000000 ] - [ -0.0000757800000000, 0.0001966800000000, -0.0005527500000000 ] - [ -0.0110619300000000, 0.0284051200000000, 0.1074729500000000 ] - [ -0.0054664300000000, -0.0064605400000000, 0.0025534100000000 ] - [ -0.0001139800000000, 0.0000197400000000, -0.0003817700000000 ] - [ -0.0003191000000000, -0.0011089400000000, 0.0009035600000000 ] - [ 0.0004223700000000, 0.0010088500000000, 0.0004326900000000 ] - [ -0.0002630500000000, 0.0000259500000000, -0.0014931100000000 ] - [ 0.0034175600000000, 0.0011860200000000, -0.0049947000000000 ] - [ 0.0014643400000000, 0.0031324700000000, -0.0034410100000000 ] - [ -0.0042146100000000, 0.0020099200000000, 0.0086518900000000 ] - [ 0.0053312800000000, -0.0002612900000000, -0.0000703800000000 ] - [ -0.0012601900000000, 0.0009558600000000, -0.0012104400000000 ] - [ 0.0004647600000000, -0.0012057400000000, 0.0010644800000000 ] - [ -0.0023763900000000, -0.0007595200000000, -0.0001947000000000 ] - [ -0.0117774300000000, -0.0364030600000000, 0.0769675100000000 ] - [ 0.0010446700000000, -0.0006933600000000, -0.0009338700000000 ] - [ -0.0004876400000000, -0.0022036700000000, 0.0025995100000000 ] - [ 0.0001896600000000, 0.0019253400000000, 0.0031228100000000 ] - [ -0.0010109800000000, -0.0017201600000000, -0.0104341700000000 ] - [ 0.0006754900000000, 0.0008439600000000, 0.0006297300000000 ] - [ -0.0002511700000000, -0.0004424500000000, -0.0006674200000000 ] - [ 0.0004925300000000, 0.0006582100000000, 0.0069857800000000 ] - [ -0.0058629500000000, 0.0140988800000000, 0.0047773000000000 ] - [ -0.0023190100000000, -0.0081077700000000, 0.0012664700000000 ] - [ -0.0024070800000000, -0.0086591300000000, 0.0063896500000000 ] - [ 0.0015867100000000, 0.0120807000000000, 0.0047766200000000 ]- atom: 13 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ 0.0039465500000000, -0.0033548100000000, -0.0035454300000000 ] - [ 0.0004439700000000, 0.0028546800000000, -0.0080203800000000 ] - [ 0.0006152400000000, 0.0001235600000000, 0.0007679300000000 ] - [ -0.0006642200000000, 0.0001754700000000, -0.0007625200000000 ] - [ 0.0017317300000000, 0.0048852400000000, 0.0090508700000000 ] - [ 0.0000853900000000, 0.0009501900000000, -0.0013119200000000 ] - [ -0.0010000500000000, -0.0009519100000000, 0.0001846200000000 ] - [ -0.0014202500000000, -0.0000620000000000, -0.0008638600000000 ] - [ 0.0090614200000000, -0.0072489700000000, 0.0043166400000000 ] - [ -0.0020716100000000, 0.0030788500000000, 0.0003673900000000 ] - [ 0.0010693000000000, 0.0004046600000000, 0.0004374400000000 ] - [ -0.0081565200000000, -0.0041445700000000, 0.0042610200000000 ] - [ -0.0989353300000000, 0.0158755200000000, 0.3183234600000000 ] - [ 0.0003237600000000, -0.0006346100000000, -0.0018302900000000 ] - [ -0.0006519300000000, -0.0003755100000000, 0.0016774300000000 ] - [ 0.0067164800000000, 0.0042747400000000, -0.0126028200000000 ] - [ -0.0252550600000000, 0.0015153300000000, 0.0108548900000000 ] - [ 0.0007960300000000, 0.0005400000000000, -0.0029860300000000 ] - [ -0.0014033300000000, -0.0015825000000000, 0.0039547700000000 ] - [ 0.0034840300000000, 0.0017864800000000, -0.0010204500000000 ] - [ 0.0277458400000000, -0.0006542700000000, -0.0219790500000000 ] - [ 0.0005197300000000, 0.0006997600000000, 0.0001104800000000 ] - [ 0.0008594000000000, -0.0008808300000000, 0.0006432800000000 ] - [ -0.0153305200000000, 0.0097598200000000, -0.0474829700000000 ] - [ -0.0003107400000000, -0.0008882300000000, -0.0008819300000000 ] - [ 0.0500838700000000, -0.0078699700000000, -0.0564985100000000 ] - [ -0.0005443700000000, -0.0005045700000000, 0.0009812400000000 ] - [ -0.0002946300000000, -0.0006535100000000, -0.0006518600000000 ] - [ -0.0053168900000000, -0.0012372700000000, 0.0146223000000000 ] - [ 0.0110626600000000, 0.0022534700000000, -0.0410823700000000 ] - [ 0.0003802000000000, 0.0004561000000000, 0.0023597900000000 ] - [ 0.0013989500000000, 0.0012629200000000, -0.0007815200000000 ] - [ -0.0055306500000000, -0.0064134400000000, 0.0008107700000000 ] - [ 0.0004459800000000, -0.0000542800000000, 0.0002008700000000 ] - [ -0.0014315300000000, 0.0001213900000000, -0.0012501500000000 ] - [ 0.0056314400000000, -0.0120176800000000, 0.0086623300000000 ] - [ 0.0071840300000000, -0.0039876200000000, 0.0034255200000000 ] - [ -0.0014397600000000, 0.0017350000000000, 0.0018024900000000 ] - [ 0.0028681100000000, 0.0026325500000000, -0.0009470900000000 ] - [ -0.0016966100000000, -0.0007949600000000, -0.0006973100000000 ] - [ -0.0080057500000000, 0.0030761300000000, 0.0035054400000000 ] - [ 0.0000385300000000, -0.0006901800000000, 0.0007178200000000 ] - [ -0.0005768200000000, 0.0002327500000000, 0.0001667200000000 ] - [ 0.0139846900000000, 0.0030126200000000, 0.0090561400000000 ] - [ -0.0001438700000000, 0.0001393200000000, 0.0049783700000000 ] - [ -0.0001388200000000, -0.0003212600000000, -0.0007206200000000 ] - [ 0.0000256000000000, 0.0003094100000000, 0.0008684800000000 ] - [ 0.0014128500000000, -0.0009122400000000, -0.0063338600000000 ] - [ -0.0034678300000000, -0.0005739000000000, 0.0133551800000000 ] - [ -0.0024014000000000, -0.0000628000000000, 0.0036563000000000 ] - [ -0.0009398600000000, -0.0006506200000000, 0.0009113400000000 ] - [ 0.0113898800000000, -0.0326518700000000, -0.1167723500000000 ] - [ 0.0055701800000000, 0.0063894000000000, -0.0027987000000000 ] - [ 0.0000303300000000, -0.0000267400000000, 0.0006626000000000 ] - [ 0.0002432800000000, 0.0011250900000000, -0.0006286000000000 ] - [ -0.0003556500000000, -0.0010131200000000, -0.0007183900000000 ] - [ -0.0003992700000000, -0.0003470500000000, 0.0022938500000000 ] - [ -0.0035632600000000, -0.0016629500000000, 0.0041043100000000 ] - [ -0.0008170400000000, -0.0028480200000000, 0.0026661900000000 ] - [ 0.0035050200000000, -0.0016659500000000, -0.0078635900000000 ] - [ -0.0053720500000000, 0.0006799500000000, 0.0000522300000000 ] - [ 0.0013940000000000, -0.0005547700000000, 0.0012896100000000 ] - [ -0.0003441900000000, 0.0007979800000000, -0.0009966000000000 ] - [ 0.0022519400000000, 0.0003674200000000, 0.0001190500000000 ] - [ 0.0124456700000000, 0.0348774900000000, -0.0766403700000000 ] - [ -0.0009312200000000, 0.0011486800000000, 0.0018413800000000 ] - [ 0.0006019500000000, 0.0017658800000000, -0.0017098300000000 ] - [ 0.0004471600000000, -0.0022085700000000, -0.0039244200000000 ] - [ 0.0008278300000000, 0.0018131200000000, 0.0110108000000000 ] - [ -0.0004841700000000, -0.0007707400000000, -0.0011559500000000 ] - [ 0.0004380800000000, 0.0003399700000000, 0.0001434200000000 ] - [ -0.0006999600000000, -0.0007364000000000, -0.0064955000000000 ] - [ 0.0051979300000000, -0.0147958000000000, -0.0050779800000000 ] - [ 0.0029913000000000, 0.0075313500000000, -0.0009646800000000 ] - [ 0.0030848500000000, 0.0092298700000000, -0.0061415600000000 ] - [ -0.0022400400000000, -0.0114176500000000, -0.0050753100000000 ]- atom: 17 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ 0.0059783400000000, 0.0002710500000000, 0.0019069200000000 ] - [ 0.0010098600000000, -0.0006259300000000, 0.0037635800000000 ] - [ 0.0058484400000000, -0.0144318000000000, -0.0109394600000000 ] - [ -0.0007412600000000, -0.0003109800000000, 0.0000236200000000 ] - [ 0.0070657700000000, 0.0000420200000000, 0.0032568300000000 ] - [ -0.0026245800000000, 0.0010248200000000, -0.0026406300000000 ] - [ -0.0001496600000000, 0.0005292900000000, -0.0000996300000000 ] - [ 0.0022248500000000, -0.0011021800000000, 0.0008258900000000 ] - [ -0.0208007400000000, 0.0233108800000000, -0.0120217600000000 ] - [ 0.0071306700000000, -0.0106383400000000, 0.0096286900000000 ] - [ 0.0012114700000000, -0.0001725000000000, -0.0000706100000000 ] - [ 0.0013002700000000, 0.0007531700000000, 0.0006959300000000 ] - [ 0.0173493300000000, -0.0454269000000000, 0.0344120000000000 ] - [ -0.0001624900000000, 0.0002103800000000, -0.0013506600000000 ] - [ -0.0019082900000000, 0.0012220700000000, 0.0003081400000000 ] - [ 0.0012964700000000, -0.0001551400000000, -0.0027646100000000 ] - [ -0.3491712000000000, 0.0165868700000000, -0.0133614800000000 ] - [ 0.0009926900000000, 0.0000068900000000, 0.0006347600000000 ] - [ 0.0001235800000000, 0.0022605100000000, 0.0027147400000000 ] - [ -0.0010188700000000, -0.0009209300000000, -0.0009132500000000 ] - [ 0.0102578900000000, -0.0020666400000000, -0.0027235000000000 ] - [ -0.0033235200000000, -0.0000871700000000, -0.0010307300000000 ] - [ -0.0007814000000000, -0.0027308400000000, 0.0000307400000000 ] - [ 0.0035219900000000, -0.0021445600000000, 0.0067002000000000 ] - [ 0.0012539400000000, -0.0019450900000000, 0.0003835900000000 ] - [ -0.0106971800000000, 0.0093766200000000, -0.0016540900000000 ] - [ 0.0008662400000000, -0.0011861000000000, 0.0009801900000000 ] - [ 0.0012432300000000, 0.0000497900000000, -0.0000829500000000 ] - [ -0.0013014400000000, -0.0012836900000000, -0.0028496000000000 ] - [ 0.0186210600000000, 0.0071006700000000, 0.0015349000000000 ] - [ -0.0011677600000000, -0.0009113700000000, 0.0007471300000000 ] - [ 0.0005591900000000, 0.0004164100000000, 0.0000921100000000 ] - [ -0.0063188700000000, 0.0000165900000000, 0.0003117600000000 ] - [ 0.0010550000000000, 0.0003071100000000, 0.0000267000000000 ] - [ -0.0027519700000000, 0.0033112900000000, 0.0045102500000000 ] - [ -0.0006411300000000, 0.0022416600000000, -0.0026971000000000 ] - [ 0.0504344700000000, -0.0110048500000000, 0.0063878700000000 ] - [ -0.0018790100000000, 0.0000969000000000, -0.0002908900000000 ] - [ -0.0005727800000000, -0.0008680100000000, -0.0009060500000000 ] - [ -0.0000394300000000, -0.0001668400000000, 0.0005137500000000 ] - [ -0.0063300100000000, 0.0010221100000000, -0.0000911100000000 ] - [ 0.0010114600000000, 0.0058670400000000, -0.0010787800000000 ] - [ -0.0006734000000000, 0.0007969600000000, 0.0008110800000000 ] - [ -0.0019736700000000, -0.0009177200000000, -0.0032190700000000 ] - [ -0.0017662300000000, -0.0011850700000000, -0.0033994500000000 ] - [ -0.0015317000000000, 0.0044112900000000, 0.0003348200000000 ] - [ -0.0000841000000000, 0.0004608400000000, 0.0007178700000000 ] - [ -0.0026460100000000, 0.0005695300000000, -0.0020945600000000 ] - [ -0.0025900300000000, 0.0018889900000000, 0.0022895400000000 ] - [ -0.0000492400000000, 0.0003593800000000, 0.0037005700000000 ] - [ -0.0001222400000000, 0.0002035400000000, 0.0009155700000000 ] - [ -0.0022317300000000, 0.0030969300000000, -0.0187215000000000 ] - [ 0.0807219200000000, 0.0378297700000000, 0.0095920000000000 ] - [ -0.0009740000000000, 0.0004033900000000, -0.0004725800000000 ] - [ -0.0005399000000000, -0.0007037100000000, -0.0003996700000000 ] - [ 0.0005745900000000, 0.0003438400000000, 0.0006057300000000 ] - [ 0.0004670600000000, 0.0006783000000000, 0.0007191500000000 ] - [ 0.0007924500000000, 0.0007412500000000, 0.0005784400000000 ] - [ -0.0000662700000000, 0.0003502800000000, -0.0014539300000000 ] - [ 0.0481157400000000, -0.0058883700000000, -0.0046344900000000 ] - [ -0.0036928500000000, -0.0115821900000000, 0.0006251100000000 ] - [ -0.0001518500000000, 0.0004433400000000, -0.0010631800000000 ] - [ -0.0008380600000000, -0.0001002500000000, -0.0000833200000000 ] - [ 0.0003788000000000, -0.0012401200000000, -0.0008233400000000 ] - [ 0.1402750000000000, -0.0239113200000000, -0.0064662900000000 ] - [ -0.0006042500000000, 0.0003178600000000, 0.0006210700000000 ] - [ 0.0011023900000000, -0.0011886500000000, -0.0002332400000000 ] - [ -0.0029034900000000, -0.0020169100000000, -0.0026339600000000 ] - [ 0.0040166000000000, -0.0001098800000000, 0.0006783400000000 ] - [ 0.0006294400000000, -0.0002514700000000, 0.0003646000000000 ] - [ -0.0000025500000000, 0.0000550900000000, -0.0003441000000000 ] - [ 0.0137017000000000, 0.0016414700000000, 0.0152288500000000 ] - [ -0.0045737800000000, 0.0030479800000000, 0.0003782200000000 ] - [ -0.0004861700000000, -0.0015429600000000, 0.0002466600000000 ] - [ 0.0100233900000000, 0.0183688400000000, -0.0140943400000000 ] - [ -0.0002721700000000, -0.0032145200000000, -0.0010940100000000 ]- atom: 17 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ -0.0062869400000000, -0.0009695500000000, -0.0023362600000000 ] - [ -0.0009728800000000, -0.0003051900000000, -0.0032369500000000 ] - [ -0.0060368700000000, 0.0135094600000000, 0.0103455300000000 ] - [ 0.0007102700000000, 0.0012683700000000, -0.0005663200000000 ] - [ -0.0070393800000000, 0.0008968600000000, -0.0027367100000000 ] - [ 0.0041937700000000, -0.0003278200000000, 0.0030759300000000 ] - [ -0.0013957400000000, 0.0001889300000000, -0.0003232300000000 ] - [ -0.0037806900000000, 0.0003912200000000, -0.0012570800000000 ] - [ 0.0225904500000000, -0.0241024900000000, 0.0124894400000000 ] - [ -0.0070239300000000, 0.0098916700000000, -0.0091347600000000 ] - [ -0.0009424300000000, 0.0009060800000000, 0.0005031100000000 ] - [ -0.0015974300000000, -0.0000582300000000, -0.0011590500000000 ] - [ -0.0169532000000000, 0.0453042100000000, -0.0335193800000000 ] - [ -0.0006360200000000, -0.0006851800000000, 0.0002385400000000 ] - [ 0.0011258000000000, -0.0007436700000000, -0.0014303800000000 ] - [ -0.0004900500000000, 0.0006282400000000, 0.0039137100000000 ] - [ 0.3605753800000000, -0.0238546400000000, 0.0130973700000000 ] - [ -0.0010619700000000, 0.0001655600000000, -0.0009918500000000 ] - [ -0.0001832100000000, -0.0024471900000000, -0.0030991700000000 ] - [ 0.0010951900000000, 0.0007670000000000, 0.0012707300000000 ] - [ -0.0113208200000000, 0.0026702200000000, 0.0016723400000000 ] - [ 0.0044153600000000, 0.0006955600000000, 0.0020953400000000 ] - [ 0.0018429700000000, 0.0021895100000000, 0.0010234500000000 ] - [ -0.0046041200000000, 0.0015703100000000, -0.0078121400000000 ] - [ -0.0022867200000000, 0.0024029800000000, -0.0000267500000000 ] - [ 0.0113684600000000, -0.0088267300000000, 0.0016204200000000 ] - [ -0.0015676100000000, 0.0016717100000000, -0.0009839800000000 ] - [ -0.0019460400000000, -0.0005410600000000, 0.0000896800000000 ] - [ 0.0019854300000000, 0.0008156400000000, 0.0028617000000000 ] - [ -0.0198630000000000, -0.0078313200000000, -0.0021853700000000 ] - [ 0.0023600600000000, 0.0003475600000000, -0.0000280800000000 ] - [ 0.0006276800000000, 0.0001385000000000, 0.0006375500000000 ] - [ 0.0069490200000000, 0.0000611700000000, -0.0002740900000000 ] - [ -0.0016989600000000, -0.0002460300000000, -0.0000512500000000 ] - [ 0.0021239700000000, -0.0035229600000000, -0.0046017800000000 ] - [ 0.0012783200000000, -0.0023396800000000, 0.0027399000000000 ] - [ -0.0504761500000000, 0.0124738500000000, -0.0071935500000000 ] - [ 0.0018933300000000, 0.0011338600000000, 0.0009629200000000 ] - [ 0.0005825400000000, -0.0003655200000000, 0.0015957600000000 ] - [ 0.0000278500000000, -0.0010893700000000, -0.0011906300000000 ] - [ 0.0065663100000000, -0.0007323600000000, -0.0004565200000000 ] - [ -0.0012589200000000, -0.0056403700000000, 0.0016290600000000 ] - [ 0.0004632600000000, -0.0011376400000000, -0.0002745200000000 ] - [ 0.0022139900000000, 0.0006094600000000, 0.0026939700000000 ] - [ 0.0020837900000000, 0.0009902200000000, 0.0023443600000000 ] - [ 0.0013034000000000, -0.0046685300000000, 0.0007313900000000 ] - [ -0.0002290800000000, -0.0002801600000000, 0.0003418400000000 ] - [ 0.0029574200000000, -0.0003741200000000, 0.0010608100000000 ] - [ 0.0036132100000000, -0.0014476700000000, -0.0026686400000000 ] - [ -0.0011459900000000, 0.0002095400000000, -0.0044631800000000 ] - [ -0.0008978400000000, -0.0006729700000000, -0.0005677300000000 ] - [ 0.0032843000000000, -0.0035900500000000, 0.0185541800000000 ] - [ -0.0791291900000000, -0.0346997600000000, -0.0095524000000000 ] - [ 0.0009091400000000, -0.0004224300000000, 0.0007565400000000 ] - [ 0.0004725700000000, 0.0007192700000000, 0.0006854600000000 ] - [ -0.0005062200000000, -0.0003303400000000, -0.0008846500000000 ] - [ -0.0011232600000000, -0.0009870700000000, 0.0000717500000000 ] - [ -0.0009153200000000, -0.0012030600000000, -0.0014893400000000 ] - [ 0.0007154700000000, -0.0000632800000000, 0.0006718600000000 ] - [ -0.0488625700000000, 0.0063577500000000, 0.0054616400000000 ] - [ 0.0035644000000000, 0.0120687400000000, -0.0006969100000000 ] - [ 0.0003183600000000, -0.0000291900000000, 0.0011376000000000 ] - [ 0.0009638800000000, -0.0002994600000000, 0.0001543400000000 ] - [ -0.0004993500000000, 0.0008681900000000, 0.0007710700000000 ] - [ -0.1526565700000000, 0.0283867700000000, 0.0056963600000000 ] - [ 0.0007199000000000, 0.0001292900000000, 0.0002781300000000 ] - [ -0.0010034600000000, 0.0007407500000000, 0.0011414000000000 ] - [ 0.0035705400000000, 0.0017453800000000, 0.0018614700000000 ] - [ -0.0042223700000000, 0.0002067100000000, -0.0001690400000000 ] - [ -0.0004476700000000, 0.0003393900000000, -0.0008973600000000 ] - [ 0.0001915800000000, -0.0001119800000000, -0.0001752800000000 ] - [ -0.0138805600000000, -0.0017059000000000, -0.0145645400000000 ] - [ 0.0039796200000000, -0.0036973100000000, -0.0006105100000000 ] - [ 0.0011525900000000, 0.0009470500000000, -0.0000111900000000 ] - [ -0.0094529900000000, -0.0179243300000000, 0.0144886200000000 ] - [ -0.0003941000000000, 0.0038676300000000, 0.0008553100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0088818700000000, 0.0048921800000000, 0.0052567200000000 ] - [ 0.0017554900000000, 0.0025520800000000, 0.0030410400000000 ] - [ -0.0134765500000000, 0.0328294100000000, 0.0195885200000000 ] - [ 0.0007599800000000, 0.0048143100000000, -0.0002401600000000 ] - [ -0.0017457100000000, -0.0044283600000000, -0.0022989300000000 ] - [ 0.0021118600000000, -0.0068719700000000, 0.0008314900000000 ] - [ -0.0004619400000000, 0.0035596300000000, -0.0003811400000000 ] - [ -0.0031612800000000, 0.0049280400000000, -0.0010431700000000 ] - [ 0.0002857200000000, 0.0590268700000000, -0.0076847800000000 ] - [ -0.0147245500000000, 0.0292546500000000, -0.0148441700000000 ] - [ -0.0001221100000000, 0.0047819600000000, 0.0006896600000000 ] - [ -0.0028667000000000, -0.0038802200000000, -0.0023817100000000 ] - [ -0.0246496700000000, 0.0074426400000000, -0.0108673700000000 ] - [ 0.0005378800000000, 0.0032260800000000, 0.0003094600000000 ] - [ 0.0013252300000000, 0.0053762400000000, 0.0017209600000000 ] - [ 0.0014426500000000, -0.0037448200000000, 0.0029642700000000 ] - [ 0.0169336500000000, -0.3372922200000000, 0.0170315100000000 ] - [ 0.0000456900000000, 0.0059150200000000, 0.0005379000000000 ] - [ 0.0023195400000000, -0.0007601600000000, -0.0012724600000000 ] - [ 0.0008777900000000, -0.0008800100000000, 0.0001805600000000 ] - [ 0.0008618700000000, -0.0034069900000000, 0.0019238800000000 ] - [ 0.0038764200000000, 0.0074501400000000, -0.0008742100000000 ] - [ 0.0007200300000000, 0.0076880500000000, 0.0010865100000000 ] - [ -0.0022836500000000, -0.0016680600000000, -0.0034072800000000 ] - [ -0.0028189000000000, -0.0038784700000000, -0.0003603600000000 ] - [ 0.0023276200000000, 0.0012318100000000, -0.0008680500000000 ] - [ -0.0021158600000000, -0.0014443700000000, 0.0002951400000000 ] - [ -0.0010405700000000, -0.0042541900000000, -0.0000396400000000 ] - [ -0.0003428400000000, 0.0020464300000000, -0.0000397800000000 ] - [ 0.0131088400000000, -0.0099541500000000, 0.0075176800000000 ] - [ 0.0023396500000000, -0.0020493300000000, 0.0003544400000000 ] - [ -0.0001708500000000, -0.0030257500000000, 0.0002402400000000 ] - [ 0.0017927000000000, 0.0045677200000000, 0.0003502100000000 ] - [ -0.0004542800000000, -0.0052806100000000, 0.0004877100000000 ] - [ -0.0009136500000000, -0.0100841100000000, -0.0069277500000000 ] - [ 0.0003568200000000, -0.0000160100000000, 0.0000322300000000 ] - [ -0.0109000200000000, 0.0706676200000000, -0.0284108400000000 ] - [ -0.0021617100000000, -0.0043395300000000, -0.0013912300000000 ] - [ -0.0004359100000000, 0.0009791000000000, 0.0013691000000000 ] - [ -0.0010167500000000, -0.0029652600000000, 0.0005730600000000 ] - [ -0.0066901100000000, -0.0007518800000000, -0.0015909700000000 ] - [ -0.0027446200000000, -0.0072080100000000, 0.0030101000000000 ] - [ 0.0016867000000000, -0.0043758700000000, -0.0000340400000000 ] - [ 0.0025059900000000, 0.0026830300000000, 0.0001024800000000 ] - [ -0.0024814700000000, -0.0013796500000000, -0.0049380900000000 ] - [ 0.0068662200000000, -0.0118477400000000, 0.0017153300000000 ] - [ -0.0005940400000000, -0.0024216300000000, 0.0002615700000000 ] - [ 0.0009529400000000, 0.0027826500000000, 0.0012793900000000 ] - [ 0.0003182900000000, 0.0012281100000000, -0.0031250800000000 ] - [ -0.0018689500000000, 0.0038002500000000, -0.0022127900000000 ] - [ -0.0013623400000000, -0.0036138200000000, -0.0005459600000000 ] - [ 0.0012729200000000, 0.0033805200000000, 0.0082561700000000 ] - [ 0.0364396600000000, 0.0907102900000000, 0.0002595400000000 ] - [ 0.0009317800000000, -0.0050516300000000, -0.0000141600000000 ] - [ -0.0000046600000000, -0.0020365600000000, 0.0007620000000000 ] - [ 0.0002899200000000, 0.0034038700000000, 0.0002974300000000 ] - [ -0.0006521900000000, -0.0025962100000000, -0.0003158700000000 ] - [ -0.0005895800000000, 0.0005733000000000, 0.0001750200000000 ] - [ -0.0006055800000000, -0.0030792500000000, -0.0003104000000000 ] - [ -0.0072178300000000, 0.0482801600000000, 0.0117098300000000 ] - [ -0.0092005800000000, -0.0177559000000000, -0.0034939700000000 ] - [ 0.0101901300000000, -0.0039669600000000, 0.0044176100000000 ] - [ -0.0004212900000000, -0.0025379100000000, 0.0001177400000000 ] - [ -0.0002181800000000, 0.0031566600000000, 0.0022533300000000 ] - [ -0.0186773200000000, 0.0593331600000000, -0.0095720300000000 ] - [ -0.0007422100000000, -0.0031726500000000, -0.0008384800000000 ] - [ -0.0023845600000000, -0.0019224400000000, 0.0002161800000000 ] - [ 0.0001336700000000, 0.0029809700000000, 0.0004093100000000 ] - [ 0.0010318900000000, 0.0000505000000000, -0.0031743200000000 ] - [ -0.0010857600000000, 0.0027631100000000, -0.0020089000000000 ] - [ -0.0004996000000000, 0.0108867600000000, -0.0004186100000000 ] - [ 0.0018112500000000, -0.0164332300000000, 0.0088644500000000 ] - [ 0.0059716600000000, -0.0034541200000000, 0.0064098700000000 ] - [ 0.0003736200000000, 0.0053265000000000, -0.0031752300000000 ] - [ 0.0126068500000000, -0.0064658300000000, 0.0001887300000000 ] - [ -0.0021404100000000, 0.0057260700000000, 0.0020135500000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0091499900000000, -0.0056107700000000, -0.0056860000000000 ] - [ -0.0017147900000000, -0.0034910300000000, -0.0024940300000000 ] - [ 0.0136294600000000, -0.0339114700000000, -0.0205382500000000 ] - [ -0.0007949800000000, -0.0038659800000000, -0.0002937500000000 ] - [ 0.0017894400000000, 0.0053793400000000, 0.0028402500000000 ] - [ -0.0005756500000000, 0.0075695500000000, -0.0004132600000000 ] - [ -0.0010863600000000, -0.0028416000000000, -0.0000435400000000 ] - [ 0.0016291100000000, -0.0056325100000000, 0.0006222000000000 ] - [ 0.0016753800000000, -0.0590313500000000, 0.0081430700000000 ] - [ 0.0151846100000000, -0.0301365100000000, 0.0156429400000000 ] - [ 0.0003993400000000, -0.0040596100000000, -0.0002544200000000 ] - [ 0.0025849200000000, 0.0045914400000000, 0.0019525400000000 ] - [ 0.0251947000000000, -0.0080432700000000, 0.0118763100000000 ] - [ -0.0013447100000000, -0.0036943200000000, -0.0014279100000000 ] - [ -0.0021284700000000, -0.0049054000000000, -0.0028703700000000 ] - [ -0.0006403500000000, 0.0042065500000000, -0.0018437600000000 ] - [ -0.0233346200000000, 0.3337528200000000, -0.0184580900000000 ] - [ -0.0001121800000000, -0.0057499600000000, -0.0008913100000000 ] - [ -0.0023903400000000, 0.0006112100000000, 0.0009165500000000 ] - [ -0.0008111200000000, 0.0007127400000000, 0.0001761600000000 ] - [ -0.0018877800000000, 0.0039808500000000, -0.0029820300000000 ] - [ -0.0028250600000000, -0.0068688500000000, 0.0019559900000000 ] - [ 0.0003376100000000, -0.0082546500000000, -0.0000442800000000 ] - [ 0.0012401800000000, 0.0010696500000000, 0.0023544100000000 ] - [ 0.0018183200000000, 0.0043552900000000, 0.0007162100000000 ] - [ -0.0016723200000000, -0.0006798000000000, 0.0008472900000000 ] - [ 0.0014339000000000, 0.0019157900000000, -0.0003001900000000 ] - [ 0.0003431100000000, 0.0037714700000000, 0.0000510900000000 ] - [ 0.0010290500000000, -0.0025185000000000, 0.0000338000000000 ] - [ -0.0142311600000000, 0.0093718400000000, -0.0082136600000000 ] - [ -0.0011588500000000, 0.0014795100000000, 0.0003695500000000 ] - [ 0.0013599200000000, 0.0035831100000000, 0.0004929500000000 ] - [ -0.0011773300000000, -0.0044812500000000, -0.0003208800000000 ] - [ -0.0001803300000000, 0.0053577100000000, -0.0005151400000000 ] - [ 0.0002941800000000, 0.0098786400000000, 0.0068757800000000 ] - [ 0.0002739000000000, -0.0000592300000000, -0.0000137400000000 ] - [ 0.0117391900000000, -0.0714938200000000, 0.0305672600000000 ] - [ 0.0021665000000000, 0.0055809000000000, 0.0020640600000000 ] - [ 0.0004441400000000, -0.0022301700000000, -0.0006959100000000 ] - [ 0.0010053300000000, 0.0017150900000000, -0.0012465200000000 ] - [ 0.0068915700000000, 0.0010713000000000, 0.0010467900000000 ] - [ 0.0025086000000000, 0.0074889000000000, -0.0024999900000000 ] - [ -0.0018971300000000, 0.0040447400000000, 0.0005771500000000 ] - [ -0.0022895600000000, -0.0029996400000000, -0.0006458300000000 ] - [ 0.0027864500000000, 0.0011923200000000, 0.0038624500000000 ] - [ -0.0071773100000000, 0.0116366300000000, -0.0006159900000000 ] - [ 0.0002793100000000, 0.0026033400000000, 0.0008004800000000 ] - [ -0.0006421500000000, -0.0025920200000000, -0.0023482600000000 ] - [ 0.0006928000000000, -0.0007674700000000, 0.0027681600000000 ] - [ 0.0006829800000000, -0.0032345900000000, 0.0014874300000000 ] - [ 0.0003444100000000, 0.0031487600000000, 0.0009028400000000 ] - [ -0.0002560800000000, -0.0038123700000000, -0.0086347100000000 ] - [ -0.0318722100000000, -0.0843287700000000, 0.0000456100000000 ] - [ -0.0010140500000000, 0.0050396000000000, 0.0002913900000000 ] - [ -0.0000685600000000, 0.0020338900000000, -0.0004805300000000 ] - [ -0.0002114100000000, -0.0033879300000000, -0.0005772900000000 ] - [ 0.0000033800000000, 0.0022891400000000, 0.0011011400000000 ] - [ 0.0004804400000000, -0.0010205500000000, -0.0010703200000000 ] - [ 0.0012557200000000, 0.0033783500000000, -0.0004828300000000 ] - [ 0.0070683000000000, -0.0488160100000000, -0.0123909800000000 ] - [ 0.0090335600000000, 0.0182674400000000, 0.0034039600000000 ] - [ -0.0100391700000000, 0.0043549700000000, -0.0043571800000000 ] - [ 0.0005493700000000, 0.0021404700000000, -0.0000438200000000 ] - [ 0.0000940600000000, -0.0035445200000000, -0.0023244000000000 ] - [ 0.0187001700000000, -0.0589670600000000, 0.0087339200000000 ] - [ 0.0008537800000000, 0.0036212500000000, 0.0017374600000000 ] - [ 0.0025004600000000, 0.0014598300000000, 0.0006966300000000 ] - [ 0.0005111000000000, -0.0032791600000000, -0.0012123200000000 ] - [ -0.0012191200000000, 0.0000253600000000, 0.0036984200000000 ] - [ 0.0012746800000000, -0.0026710200000000, 0.0014886000000000 ] - [ 0.0006971900000000, -0.0109707800000000, -0.0001026400000000 ] - [ -0.0020346500000000, 0.0163107800000000, -0.0083824100000000 ] - [ -0.0066151900000000, 0.0028370400000000, -0.0066457000000000 ] - [ 0.0002881400000000, -0.0059335100000000, 0.0034027500000000 ] - [ -0.0119772400000000, 0.0071546700000000, 0.0000709100000000 ] - [ 0.0014614700000000, -0.0050968300000000, -0.0022522800000000 ]- atom: 17 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ -0.0018188000000000, -0.0002373300000000, -0.0008427800000000 ] - [ 0.0001791300000000, -0.0001539100000000, 0.0005865400000000 ] - [ -0.0236744600000000, 0.0472598500000000, -0.0028744100000000 ] - [ 0.0002433900000000, 0.0006466000000000, 0.0006461100000000 ] - [ -0.0035903500000000, 0.0000803100000000, -0.0034580700000000 ] - [ -0.0009822400000000, 0.0006780200000000, 0.0061368600000000 ] - [ -0.0008664300000000, 0.0010197300000000, -0.0002886500000000 ] - [ 0.0016576000000000, -0.0039609400000000, 0.0005182700000000 ] - [ 0.0035678300000000, -0.0082876400000000, 0.0030177800000000 ] - [ 0.0178435900000000, -0.0291531100000000, -0.0119438200000000 ] - [ -0.0010263000000000, 0.0016049900000000, 0.0017797300000000 ] - [ -0.0000726000000000, -0.0004619300000000, 0.0023052800000000 ] - [ 0.0077989600000000, 0.0114380300000000, -0.0171084500000000 ] - [ -0.0010039900000000, -0.0014970200000000, 0.0023294000000000 ] - [ 0.0011048600000000, 0.0016133000000000, -0.0046369100000000 ] - [ -0.0002221700000000, 0.0008145800000000, 0.0028764100000000 ] - [ 0.1178477300000000, 0.0131574500000000, -0.2676082600000000 ] - [ 0.0003446400000000, -0.0005631300000000, -0.0000362200000000 ] - [ 0.0026136600000000, -0.0019657500000000, -0.0014643000000000 ] - [ -0.0005957600000000, 0.0002453700000000, 0.0015558000000000 ] - [ -0.0033787000000000, 0.0012855100000000, 0.0001978400000000 ] - [ -0.0027353100000000, -0.0027434800000000, -0.0005059800000000 ] - [ 0.0017705100000000, 0.0095670900000000, 0.0007600000000000 ] - [ -0.0000188500000000, -0.0004750200000000, 0.0014748100000000 ] - [ -0.0003870600000000, 0.0021510600000000, 0.0037903000000000 ] - [ 0.0040981100000000, -0.0038422500000000, 0.0015487000000000 ] - [ 0.0010338000000000, 0.0018814400000000, -0.0018479200000000 ] - [ -0.0020333000000000, -0.0021546000000000, 0.0014638400000000 ] - [ -0.0001833000000000, 0.0007490200000000, -0.0015951300000000 ] - [ -0.0060411400000000, -0.0036785700000000, 0.0018626700000000 ] - [ -0.0007714100000000, 0.0004065400000000, -0.0023419700000000 ] - [ 0.0002729800000000, -0.0003444900000000, 0.0011693900000000 ] - [ 0.0020093400000000, -0.0000654400000000, 0.0013435600000000 ] - [ 0.0000040500000000, 0.0013032600000000, 0.0000842400000000 ] - [ 0.0045267100000000, -0.0181732000000000, -0.0116028700000000 ] - [ 0.0001216400000000, -0.0000703100000000, -0.0002625000000000 ] - [ -0.0113562900000000, -0.0285702500000000, 0.0910976200000000 ] - [ 0.0003910700000000, 0.0006118700000000, 0.0007156100000000 ] - [ -0.0011748600000000, -0.0000847400000000, -0.0002548600000000 ] - [ 0.0001643600000000, -0.0013598700000000, -0.0010834500000000 ] - [ 0.0016169100000000, -0.0005525200000000, 0.0000363000000000 ] - [ 0.0003038400000000, 0.0099143700000000, -0.0002424700000000 ] - [ 0.0017349700000000, -0.0032674900000000, 0.0001376400000000 ] - [ -0.0003398900000000, -0.0002240600000000, -0.0021540700000000 ] - [ 0.0003765400000000, -0.0008337900000000, -0.0001874100000000 ] - [ 0.0035091600000000, -0.0071189400000000, 0.0238540100000000 ] - [ -0.0000035600000000, -0.0000971500000000, -0.0007802900000000 ] - [ 0.0025719900000000, 0.0001702500000000, -0.0002476700000000 ] - [ 0.0014639100000000, -0.0002253200000000, -0.0014231800000000 ] - [ 0.0011704800000000, 0.0001267800000000, -0.0046826700000000 ] - [ -0.0013138000000000, -0.0020472000000000, -0.0028214500000000 ] - [ -0.0026903900000000, 0.0010811100000000, 0.0076724300000000 ] - [ -0.0209521800000000, -0.0110585000000000, 0.0396868900000000 ] - [ -0.0005084500000000, 0.0017609200000000, 0.0007519000000000 ] - [ -0.0004201600000000, -0.0001562400000000, 0.0002114500000000 ] - [ 0.0004624200000000, -0.0004824500000000, -0.0016567600000000 ] - [ -0.0002507300000000, -0.0004680300000000, -0.0003612600000000 ] - [ 0.0000002900000000, -0.0005467900000000, -0.0017047500000000 ] - [ 0.0001244100000000, 0.0001308600000000, -0.0006777600000000 ] - [ -0.0238279400000000, 0.0133772800000000, 0.0846702400000000 ] - [ 0.0017399000000000, 0.0023379500000000, -0.0027368300000000 ] - [ -0.0094803400000000, 0.0071754700000000, -0.0018479200000000 ] - [ 0.0005022000000000, -0.0007106800000000, -0.0000579300000000 ] - [ 0.0008550400000000, 0.0003449700000000, -0.0038152800000000 ] - [ -0.0610771100000000, 0.0031994600000000, 0.0473011200000000 ] - [ 0.0000679400000000, 0.0002856100000000, -0.0001076800000000 ] - [ -0.0031384400000000, -0.0021777400000000, 0.0013646100000000 ] - [ 0.0014630700000000, 0.0012517200000000, 0.0019235400000000 ] - [ -0.0015821600000000, -0.0003315500000000, -0.0000205900000000 ] - [ -0.0024928000000000, -0.0003822600000000, 0.0045702100000000 ] - [ 0.0002008700000000, 0.0010455800000000, -0.0027198900000000 ] - [ 0.0098362000000000, 0.0066112800000000, 0.0014982100000000 ] - [ 0.0091260100000000, 0.0005619200000000, 0.0131030600000000 ] - [ 0.0008645800000000, 0.0005809300000000, 0.0002813400000000 ] - [ -0.0150596300000000, -0.0097562300000000, 0.0038856900000000 ] - [ -0.0005137900000000, 0.0018094000000000, -0.0002069700000000 ]- atom: 17 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ 0.0015020100000000, -0.0004977700000000, 0.0003835700000000 ] - [ -0.0001466600000000, -0.0007915200000000, -0.0000604000000000 ] - [ 0.0236727000000000, -0.0483600000000000, 0.0019720600000000 ] - [ -0.0002777700000000, 0.0002997200000000, -0.0011934200000000 ] - [ 0.0036485200000000, 0.0008742900000000, 0.0040227300000000 ] - [ 0.0025236200000000, 0.0000548000000000, -0.0056846200000000 ] - [ -0.0006711300000000, -0.0003146800000000, -0.0001299500000000 ] - [ -0.0031912300000000, 0.0032343000000000, -0.0009415900000000 ] - [ -0.0019970800000000, 0.0074606800000000, -0.0025389300000000 ] - [ -0.0175764100000000, 0.0283930500000000, 0.0126236500000000 ] - [ 0.0013051600000000, -0.0008899200000000, -0.0013445600000000 ] - [ -0.0001782300000000, 0.0011794600000000, -0.0027204200000000 ] - [ -0.0069220600000000, -0.0119333400000000, 0.0183971700000000 ] - [ 0.0001991900000000, 0.0010101400000000, -0.0034481500000000 ] - [ -0.0019038400000000, -0.0011466000000000, 0.0035132800000000 ] - [ 0.0009969500000000, -0.0003093500000000, -0.0017677800000000 ] - [ -0.1195194400000000, -0.0048961200000000, 0.2722971100000000 ] - [ -0.0004105200000000, 0.0007089500000000, -0.0003239400000000 ] - [ -0.0026803200000000, 0.0018038200000000, 0.0011165900000000 ] - [ 0.0006582100000000, -0.0003741600000000, -0.0012014400000000 ] - [ 0.0023260800000000, -0.0006866000000000, -0.0012857600000000 ] - [ 0.0037800100000000, 0.0033158800000000, 0.0015569500000000 ] - [ -0.0007169500000000, -0.0101648500000000, 0.0002821500000000 ] - [ -0.0010329900000000, -0.0001016700000000, -0.0025440700000000 ] - [ -0.0006244100000000, -0.0016950100000000, -0.0034225700000000 ] - [ -0.0034639000000000, 0.0043748200000000, -0.0015714400000000 ] - [ -0.0017157300000000, -0.0013934000000000, 0.0018495500000000 ] - [ 0.0013442900000000, 0.0016857200000000, -0.0014601100000000 ] - [ 0.0008848500000000, -0.0012304700000000, 0.0016037900000000 ] - [ 0.0048096600000000, 0.0031696000000000, -0.0026334100000000 ] - [ 0.0019522600000000, -0.0009642400000000, 0.0030679600000000 ] - [ 0.0009116500000000, 0.0009111200000000, -0.0004422100000000 ] - [ -0.0013922000000000, 0.0001351200000000, -0.0013173300000000 ] - [ -0.0006389500000000, -0.0012170000000000, -0.0000961500000000 ] - [ -0.0051635800000000, 0.0179637100000000, 0.0115815100000000 ] - [ 0.0005122900000000, -0.0000250900000000, 0.0002852100000000 ] - [ 0.0125942900000000, 0.0267395700000000, -0.0884902200000000 ] - [ -0.0003728200000000, 0.0006468800000000, -0.0000362100000000 ] - [ 0.0011792900000000, -0.0011554900000000, 0.0009203100000000 ] - [ -0.0001733200000000, 0.0001058700000000, 0.0004024300000000 ] - [ -0.0013635500000000, 0.0008736700000000, -0.0005714700000000 ] - [ -0.0005216000000000, -0.0096336200000000, 0.0007560300000000 ] - [ -0.0019476700000000, 0.0029473000000000, 0.0004052000000000 ] - [ 0.0005484600000000, -0.0001015300000000, 0.0016180300000000 ] - [ -0.0000526100000000, 0.0006509700000000, -0.0008524600000000 ] - [ -0.0039107300000000, 0.0070906000000000, -0.0227907300000000 ] - [ -0.0003140400000000, 0.0002840300000000, 0.0018400300000000 ] - [ -0.0022724800000000, 0.0000102200000000, -0.0008299800000000 ] - [ -0.0004393000000000, 0.0006630600000000, 0.0010871100000000 ] - [ -0.0023354300000000, 0.0004187700000000, 0.0039411200000000 ] - [ 0.0002992000000000, 0.0015955200000000, 0.0031754700000000 ] - [ 0.0037435900000000, -0.0015699900000000, -0.0080157500000000 ] - [ 0.0206981200000000, 0.0104586800000000, -0.0399735700000000 ] - [ 0.0004252800000000, -0.0017619000000000, -0.0004733400000000 ] - [ 0.0003367600000000, 0.0001745800000000, 0.0000630400000000 ] - [ -0.0003863500000000, 0.0004670800000000, 0.0013706300000000 ] - [ -0.0004012300000000, 0.0001614000000000, 0.0011595300000000 ] - [ -0.0001114800000000, 0.0000767900000000, 0.0008061400000000 ] - [ 0.0005276000000000, 0.0001687900000000, -0.0001110800000000 ] - [ 0.0251463800000000, -0.0173669600000000, -0.0909318600000000 ] - [ -0.0018325300000000, -0.0018159600000000, 0.0026799200000000 ] - [ 0.0096007700000000, -0.0067626600000000, 0.0018984000000000 ] - [ -0.0003796500000000, 0.0003146300000000, 0.0001282200000000 ] - [ -0.0009888700000000, -0.0007404800000000, 0.0037206200000000 ] - [ 0.0599182100000000, -0.0026035000000000, -0.0486070600000000 ] - [ 0.0000499400000000, 0.0001750300000000, 0.0010129700000000 ] - [ 0.0032582800000000, 0.0017327000000000, -0.0004675700000000 ] - [ -0.0008246700000000, -0.0015432600000000, -0.0027261200000000 ] - [ 0.0013971400000000, 0.0004246100000000, 0.0005678400000000 ] - [ 0.0026870000000000, 0.0004477900000000, -0.0050886300000000 ] - [ -0.0000098300000000, -0.0011683400000000, 0.0022013300000000 ] - [ -0.0100272300000000, -0.0066646900000000, -0.0010685600000000 ] - [ -0.0097969300000000, -0.0012266300000000, -0.0133881700000000 ] - [ -0.0002061800000000, -0.0012063700000000, -0.0000159700000000 ] - [ 0.0155971900000000, 0.0103048900000000, -0.0036832100000000 ] - [ -0.0001430200000000, -0.0011954100000000, -0.0000574200000000 ]- atom: 21 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ 0.0274428800000000, -0.0338909400000000, -0.0206245800000000 ] - [ -0.0060770100000000, -0.0019400200000000, -0.0086757200000000 ] - [ 0.0007432300000000, -0.0015103300000000, 0.0006278300000000 ] - [ 0.0018083400000000, 0.0024453100000000, 0.0001781200000000 ] - [ -0.0011689500000000, 0.0046682600000000, 0.0049811100000000 ] - [ 0.0051019600000000, 0.0007780600000000, 0.0023470000000000 ] - [ -0.0033786600000000, 0.0002774000000000, -0.0010277300000000 ] - [ -0.0022531000000000, -0.0009808400000000, -0.0009881700000000 ] - [ 0.0146508000000000, 0.0015644500000000, 0.0053663100000000 ] - [ 0.0013246400000000, -0.0004909500000000, 0.0006309000000000 ] - [ 0.0003365900000000, 0.0001579000000000, 0.0013511600000000 ] - [ -0.0000785400000000, 0.0005054900000000, 0.0021911900000000 ] - [ 0.0344737800000000, -0.0049095700000000, -0.0167789300000000 ] - [ -0.0007160400000000, -0.0000416600000000, -0.0006794900000000 ] - [ 0.0005105200000000, 0.0007882400000000, -0.0005651600000000 ] - [ 0.0032801800000000, -0.0083851100000000, 0.0176589900000000 ] - [ 0.0108468500000000, 0.0014307400000000, 0.0013863300000000 ] - [ -0.0038898800000000, -0.0032576300000000, -0.0052008600000000 ] - [ -0.0013470600000000, 0.0001249000000000, 0.0006559200000000 ] - [ 0.0040886800000000, 0.0016826800000000, 0.0023410600000000 ] - [ -0.3008309300000000, -0.0140933800000000, -0.0250050400000000 ] - [ 0.0009607500000000, 0.0010420000000000, 0.0007366200000000 ] - [ 0.0010244600000000, -0.0008261600000000, 0.0007028100000000 ] - [ -0.0046720300000000, 0.0017936900000000, -0.0060287100000000 ] - [ -0.0006572300000000, 0.0001144400000000, 0.0000271800000000 ] - [ 0.0665221000000000, 0.0034034800000000, -0.0252783500000000 ] - [ -0.0003031500000000, 0.0003790600000000, 0.0000053600000000 ] - [ -0.0011376100000000, -0.0002073100000000, -0.0002845100000000 ] - [ 0.0064689400000000, 0.0033312500000000, -0.0009431400000000 ] - [ -0.0118803200000000, -0.0023739700000000, -0.0018193600000000 ] - [ 0.0017144500000000, -0.0000910000000000, 0.0010479900000000 ] - [ 0.0013206200000000, -0.0013934800000000, 0.0014058200000000 ] - [ 0.0424301600000000, 0.0104957700000000, 0.0021051100000000 ] - [ -0.0019259000000000, -0.0010430300000000, 0.0000256900000000 ] - [ -0.0005617000000000, 0.0006191600000000, -0.0002112200000000 ] - [ 0.0023810500000000, -0.0027090200000000, 0.0058802000000000 ] - [ -0.0031328200000000, 0.0009615100000000, -0.0016421400000000 ] - [ 0.0041339200000000, 0.0149876200000000, 0.0071910900000000 ] - [ 0.0006419800000000, -0.0008590800000000, -0.0002900600000000 ] - [ -0.0013380900000000, -0.0015630700000000, -0.0026998800000000 ] - [ 0.0923036600000000, -0.0221477100000000, 0.0125734100000000 ] - [ -0.0008733200000000, -0.0000881100000000, 0.0003148400000000 ] - [ -0.0003317300000000, 0.0001474100000000, -0.0003978200000000 ] - [ 0.0019970600000000, 0.0000627900000000, 0.0016658000000000 ] - [ -0.0023351000000000, 0.0049717400000000, 0.0148933100000000 ] - [ -0.0007547600000000, 0.0006102900000000, -0.0002432800000000 ] - [ -0.0008080200000000, -0.0004798500000000, -0.0004931100000000 ] - [ 0.0025970900000000, -0.0007720500000000, -0.0039034000000000 ] - [ 0.0671224200000000, 0.0160541700000000, 0.0457806200000000 ] - [ -0.0042190300000000, 0.0031271500000000, -0.0042973300000000 ] - [ -0.0004889100000000, -0.0004120300000000, 0.0003036100000000 ] - [ -0.0028609800000000, 0.0036146900000000, 0.0085484700000000 ] - [ -0.0089842100000000, -0.0028229200000000, -0.0016875600000000 ] - [ 0.0003055600000000, 0.0022987600000000, 0.0014782600000000 ] - [ 0.0004709500000000, -0.0003892800000000, 0.0000404200000000 ] - [ -0.0018813500000000, -0.0005335200000000, -0.0013651600000000 ] - [ -0.0025499800000000, -0.0017463500000000, -0.0009357200000000 ] - [ -0.0046770300000000, -0.0025918100000000, -0.0068358200000000 ] - [ 0.0026881700000000, 0.0011277900000000, 0.0024294500000000 ] - [ -0.0028808500000000, 0.0010628300000000, 0.0005096900000000 ] - [ -0.0149308600000000, 0.0031185500000000, -0.0020990900000000 ] - [ -0.0001599900000000, -0.0005623000000000, -0.0000795100000000 ] - [ 0.0016744600000000, 0.0007528300000000, -0.0005323600000000 ] - [ -0.0021597900000000, 0.0005953700000000, -0.0011148900000000 ] - [ -0.0113452800000000, 0.0070822100000000, -0.0014905400000000 ] - [ 0.0029009400000000, -0.0001260700000000, 0.0003521200000000 ] - [ 0.0005162300000000, -0.0002219300000000, 0.0003817600000000 ] - [ 0.0014349000000000, -0.0038966700000000, -0.0035065000000000 ] - [ -0.0120959700000000, -0.0011879700000000, 0.0116363400000000 ] - [ 0.0005164800000000, -0.0002886100000000, -0.0001821800000000 ] - [ 0.0022363400000000, -0.0030799600000000, 0.0005436300000000 ] - [ 0.0120738300000000, 0.0122786000000000, -0.0139837500000000 ] - [ -0.0006023900000000, -0.0028552000000000, -0.0007017600000000 ] - [ 0.0009069400000000, 0.0022281400000000, -0.0005845200000000 ] - [ -0.0017913900000000, -0.0056890800000000, 0.0000412800000000 ] - [ 0.0001280300000000, 0.0197732300000000, 0.0028405400000000 ]- atom: 21 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ -0.0281045200000000, 0.0334390500000000, 0.0200804400000000 ] - [ 0.0061565000000000, 0.0010166700000000, 0.0092775900000000 ] - [ -0.0007699800000000, 0.0005457600000000, -0.0011658600000000 ] - [ -0.0018454300000000, -0.0014930800000000, -0.0007235000000000 ] - [ 0.0012166000000000, -0.0036514500000000, -0.0042712400000000 ] - [ -0.0035549200000000, -0.0000745300000000, -0.0019164500000000 ] - [ 0.0018451900000000, 0.0004496300000000, 0.0006078500000000 ] - [ 0.0007248800000000, 0.0002846400000000, 0.0005667600000000 ] - [ -0.0131113300000000, -0.0022013000000000, -0.0049541600000000 ] - [ -0.0010307300000000, -0.0002424200000000, -0.0001969800000000 ] - [ -0.0000601600000000, 0.0005609000000000, -0.0009187000000000 ] - [ -0.0002073100000000, 0.0002059800000000, -0.0025874600000000 ] - [ -0.0335669100000000, 0.0045941600000000, 0.0174580700000000 ] - [ -0.0000887200000000, -0.0004245800000000, -0.0004419100000000 ] - [ -0.0013174200000000, -0.0003059400000000, -0.0005620600000000 ] - [ -0.0024664800000000, 0.0088733800000000, -0.0164882700000000 ] - [ -0.0107248400000000, -0.0013227700000000, -0.0010299300000000 ] - [ 0.0038435900000000, 0.0034414300000000, 0.0048751100000000 ] - [ 0.0012796200000000, -0.0002594900000000, -0.0009782200000000 ] - [ -0.0040468600000000, -0.0018463500000000, -0.0019780300000000 ] - [ 0.3057057500000000, 0.0082922300000000, 0.0277113000000000 ] - [ 0.0000813300000000, -0.0004507500000000, 0.0003138200000000 ] - [ 0.0000190400000000, 0.0002345900000000, 0.0003529000000000 ] - [ 0.0036316900000000, -0.0023893100000000, 0.0049939600000000 ] - [ -0.0003514300000000, 0.0003342100000000, 0.0003369300000000 ] - [ -0.0635225500000000, -0.0017566800000000, 0.0224524900000000 ] - [ -0.0003857900000000, 0.0000930300000000, -0.0000047800000000 ] - [ 0.0004509100000000, -0.0002676800000000, 0.0002829900000000 ] - [ -0.0057861400000000, -0.0037750900000000, 0.0009278000000000 ] - [ 0.0107616900000000, 0.0017989600000000, 0.0011337200000000 ] - [ -0.0005372600000000, -0.0004796200000000, -0.0003201600000000 ] - [ -0.0001386400000000, 0.0019516000000000, -0.0006771500000000 ] - [ -0.0418173800000000, -0.0100483200000000, -0.0021345700000000 ] - [ 0.0012961300000000, 0.0011211800000000, -0.0000504000000000 ] - [ -0.0000692700000000, -0.0006944500000000, 0.0001921900000000 ] - [ -0.0017583600000000, 0.0026355000000000, -0.0058900400000000 ] - [ 0.0031178000000000, 0.0003130000000000, 0.0009605300000000 ] - [ -0.0041404000000000, -0.0138631100000000, -0.0065750300000000 ] - [ -0.0006355500000000, -0.0003852400000000, 0.0009503900000000 ] - [ 0.0013366900000000, 0.0003183300000000, 0.0020268900000000 ] - [ -0.1000104200000000, 0.0266253200000000, -0.0149328700000000 ] - [ 0.0006566200000000, 0.0004145100000000, 0.0002195200000000 ] - [ 0.0001159500000000, -0.0004706300000000, 0.0009350500000000 ] - [ -0.0017758400000000, -0.0003751300000000, -0.0022240900000000 ] - [ 0.0026823500000000, -0.0052250400000000, -0.0160846800000000 ] - [ 0.0004338800000000, -0.0007917500000000, 0.0013062100000000 ] - [ 0.0004918800000000, 0.0006624500000000, 0.0015545600000000 ] - [ -0.0023163500000000, 0.0009733600000000, 0.0027725500000000 ] - [ -0.0661295100000000, -0.0151706300000000, -0.0449394100000000 ] - [ 0.0030477600000000, -0.0025610200000000, 0.0035611400000000 ] - [ -0.0005233200000000, -0.0000395700000000, 0.0000567600000000 ] - [ 0.0039053600000000, -0.0041159200000000, -0.0089229400000000 ] - [ 0.0091082500000000, 0.0028048900000000, 0.0014215900000000 ] - [ -0.0003818000000000, -0.0023252900000000, -0.0012053100000000 ] - [ -0.0005415700000000, 0.0003761400000000, 0.0002373600000000 ] - [ 0.0019633800000000, 0.0005411200000000, 0.0010831600000000 ] - [ 0.0019033700000000, 0.0014362300000000, 0.0017210600000000 ] - [ 0.0045881300000000, 0.0021544100000000, 0.0060206100000000 ] - [ -0.0020490800000000, -0.0008353500000000, -0.0032324700000000 ] - [ 0.0022165700000000, -0.0007464000000000, 0.0003077600000000 ] - [ 0.0146862700000000, -0.0026554500000000, 0.0020394100000000 ] - [ 0.0002671200000000, 0.0009661100000000, 0.0001556900000000 ] - [ -0.0015559800000000, -0.0011584300000000, 0.0006079200000000 ] - [ 0.0020237600000000, -0.0009818900000000, 0.0010282600000000 ] - [ 0.0111989900000000, -0.0065989900000000, 0.0006220200000000 ] - [ -0.0028010400000000, 0.0005719600000000, 0.0005476900000000 ] - [ -0.0003961400000000, -0.0002435900000000, 0.0005176100000000 ] - [ -0.0007320300000000, 0.0035340900000000, 0.0026346300000000 ] - [ 0.0119905900000000, 0.0012349500000000, -0.0110845300000000 ] - [ -0.0003201100000000, 0.0003726400000000, -0.0003345000000000 ] - [ -0.0020536800000000, 0.0030035300000000, -0.0010710900000000 ] - [ -0.0123525000000000, -0.0125121500000000, 0.0146555100000000 ] - [ -0.0000668000000000, 0.0022296700000000, 0.0004451300000000 ] - [ -0.0002490000000000, -0.0028562900000000, 0.0008389800000000 ] - [ 0.0023894200000000, 0.0062877300000000, 0.0002085100000000 ] - [ -0.0008434800000000, -0.0190976700000000, -0.0031036200000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0202581800000000, 0.0185944700000000, 0.0044501200000000 ] - [ 0.0008038100000000, 0.0011961700000000, 0.0042656300000000 ] - [ 0.0013089100000000, -0.0003385200000000, 0.0011888300000000 ] - [ 0.0006082900000000, 0.0030255700000000, 0.0000328700000000 ] - [ 0.0016259500000000, 0.0318437800000000, 0.0525177300000000 ] - [ 0.0028366900000000, -0.0035986100000000, 0.0008296500000000 ] - [ -0.0007384200000000, 0.0063681600000000, -0.0011927700000000 ] - [ -0.0003863200000000, 0.0064211800000000, -0.0008309500000000 ] - [ -0.0008571500000000, -0.0046951600000000, 0.0004973500000000 ] - [ 0.0029764500000000, 0.0012186200000000, 0.0005832900000000 ] - [ -0.0003923100000000, 0.0028278100000000, 0.0001449700000000 ] - [ -0.0020474200000000, 0.0001976100000000, 0.0101289300000000 ] - [ 0.0105079300000000, -0.0142914600000000, 0.0056713800000000 ] - [ -0.0002980900000000, 0.0047655200000000, -0.0000776900000000 ] - [ -0.0008312300000000, 0.0049083900000000, -0.0001123200000000 ] - [ -0.0041902400000000, -0.0110833300000000, 0.0097235700000000 ] - [ -0.0023276300000000, -0.0036158100000000, 0.0002998300000000 ] - [ 0.0003530200000000, 0.0072470900000000, 0.0032515500000000 ] - [ -0.0024899900000000, 0.0078914800000000, 0.0094524600000000 ] - [ 0.0018826100000000, -0.0014516300000000, 0.0011179000000000 ] - [ -0.0103437100000000, -0.2840438400000000, -0.0163476700000000 ] - [ -0.0002203800000000, 0.0044529900000000, -0.0003708300000000 ] - [ -0.0000063900000000, 0.0017165600000000, 0.0005278400000000 ] - [ -0.0026134500000000, -0.0035148300000000, -0.0030447500000000 ] - [ 0.0007007000000000, -0.0029779400000000, -0.0000575600000000 ] - [ 0.0053332400000000, 0.0541282900000000, -0.0195882600000000 ] - [ -0.0004039600000000, -0.0026700000000000, 0.0007849600000000 ] - [ 0.0004778200000000, -0.0021835300000000, -0.0001050100000000 ] - [ 0.0034673500000000, 0.0055824400000000, 0.0000015800000000 ] - [ -0.0025125900000000, 0.0013190600000000, 0.0002566000000000 ] - [ 0.0009597800000000, -0.0038906200000000, 0.0016953800000000 ] - [ 0.0001658600000000, -0.0030270500000000, 0.0012769000000000 ] - [ 0.0045091600000000, 0.0727278500000000, -0.0086142700000000 ] - [ -0.0008004500000000, -0.0034722300000000, 0.0000922600000000 ] - [ -0.0005562100000000, -0.0012575200000000, -0.0005599200000000 ] - [ -0.0003109900000000, 0.0018086900000000, -0.0006249800000000 ] - [ 0.0000502000000000, 0.0018507400000000, -0.0011785000000000 ] - [ 0.0022339000000000, -0.0080995500000000, -0.0024325900000000 ] - [ 0.0006144300000000, -0.0013877900000000, -0.0032509700000000 ] - [ -0.0000375300000000, -0.0017408500000000, 0.0000469100000000 ] - [ -0.0242981000000000, 0.0562366700000000, -0.0027037400000000 ] - [ -0.0011187500000000, -0.0019206700000000, 0.0003655100000000 ] - [ 0.0006138500000000, -0.0020653400000000, 0.0003140700000000 ] - [ 0.0031533400000000, 0.0036921600000000, -0.0018904300000000 ] - [ 0.0027075900000000, -0.0008585900000000, -0.0068624000000000 ] - [ -0.0015228900000000, -0.0013186200000000, -0.0001333800000000 ] - [ -0.0003226600000000, -0.0016802800000000, 0.0001703200000000 ] - [ -0.0029403000000000, 0.0047550000000000, -0.0222818500000000 ] - [ 0.0200105700000000, 0.0588751600000000, 0.0267023600000000 ] - [ -0.0030417200000000, 0.0075698200000000, -0.0021383900000000 ] - [ -0.0005584600000000, -0.0021498200000000, 0.0003726800000000 ] - [ -0.0031069100000000, 0.0065555200000000, 0.0057957000000000 ] - [ 0.0035142800000000, 0.0066684200000000, -0.0010251000000000 ] - [ 0.0003037100000000, -0.0061119400000000, -0.0011398100000000 ] - [ -0.0002892500000000, -0.0062556900000000, -0.0011220600000000 ] - [ -0.0000227200000000, 0.0035935100000000, 0.0003155500000000 ] - [ -0.0016127400000000, -0.0012538100000000, -0.0007455300000000 ] - [ -0.0006405900000000, -0.0006602700000000, -0.0028449000000000 ] - [ -0.0001142300000000, -0.0019504600000000, -0.0016183200000000 ] - [ -0.0004975800000000, 0.0010735000000000, 0.0001677100000000 ] - [ 0.0044007300000000, -0.0016761400000000, 0.0011358000000000 ] - [ -0.0020523900000000, -0.0033506900000000, 0.0015987700000000 ] - [ -0.0006525200000000, -0.0034306100000000, 0.0009506300000000 ] - [ -0.0029926200000000, 0.0013508200000000, -0.0030392300000000 ] - [ 0.0028068300000000, 0.0070631100000000, -0.0035214700000000 ] - [ -0.0008193800000000, -0.0044180000000000, -0.0015809800000000 ] - [ 0.0029414800000000, -0.0036291900000000, -0.0006502900000000 ] - [ 0.0075682500000000, -0.0183183900000000, -0.0141470600000000 ] - [ -0.0022386100000000, -0.0065368000000000, -0.0108810900000000 ] - [ 0.0010514400000000, 0.0023562000000000, 0.0001784800000000 ] - [ -0.0011599300000000, 0.0045787700000000, -0.0008751600000000 ] - [ 0.0118413900000000, -0.0108492200000000, -0.0050548600000000 ] - [ -0.0014146000000000, -0.0025382800000000, -0.0006426300000000 ] - [ 0.0005415200000000, 0.0019400600000000, 0.0003449600000000 ] - [ -0.0133108300000000, 0.0100463000000000, -0.0069175300000000 ] - [ 0.0144793400000000, 0.0218656400000000, 0.0029542100000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0197021800000000, -0.0194085800000000, -0.0049017700000000 ] - [ -0.0007813100000000, -0.0021668700000000, -0.0037308600000000 ] - [ -0.0013452600000000, -0.0006066400000000, -0.0017246700000000 ] - [ -0.0006411200000000, -0.0020870700000000, -0.0005627200000000 ] - [ -0.0016863600000000, -0.0314513600000000, -0.0520791400000000 ] - [ -0.0012849600000000, 0.0043350300000000, -0.0004077200000000 ] - [ -0.0008048700000000, -0.0056589200000000, 0.0007686500000000 ] - [ -0.0011527900000000, -0.0071335800000000, 0.0004065400000000 ] - [ 0.0024184000000000, 0.0040197700000000, -0.0000721700000000 ] - [ -0.0027011100000000, -0.0019321200000000, -0.0001569000000000 ] - [ 0.0006618200000000, -0.0021244800000000, 0.0002846400000000 ] - [ 0.0017879500000000, 0.0005095500000000, -0.0106001000000000 ] - [ -0.0097132100000000, 0.0139666600000000, -0.0045331200000000 ] - [ -0.0005035000000000, -0.0052410600000000, -0.0010343500000000 ] - [ 0.0000342100000000, -0.0044323000000000, -0.0010164900000000 ] - [ 0.0049896000000000, 0.0117188600000000, -0.0085656800000000 ] - [ 0.0024090100000000, 0.0037733800000000, 0.0000576000000000 ] - [ -0.0004224200000000, -0.0070720800000000, -0.0035739700000000 ] - [ 0.0024464600000000, -0.0080515500000000, -0.0098163400000000 ] - [ -0.0018316300000000, 0.0012866100000000, -0.0007567400000000 ] - [ 0.0121215700000000, 0.2951445900000000, 0.0161007800000000 ] - [ 0.0012708500000000, -0.0038659900000000, 0.0014238600000000 ] - [ 0.0010547300000000, -0.0023089700000000, 0.0005281000000000 ] - [ 0.0015641800000000, 0.0029421400000000, 0.0019919600000000 ] - [ -0.0017185100000000, 0.0034323500000000, 0.0004214200000000 ] - [ -0.0045950300000000, -0.0539028900000000, 0.0193523300000000 ] - [ -0.0002898400000000, 0.0031497700000000, -0.0007882700000000 ] - [ -0.0011747000000000, 0.0017148600000000, 0.0001039700000000 ] - [ -0.0027692500000000, -0.0060882600000000, 0.0000019300000000 ] - [ 0.0013592000000000, -0.0018716400000000, -0.0009807000000000 ] - [ 0.0002186400000000, 0.0033343000000000, -0.0009719100000000 ] - [ 0.0010127300000000, 0.0035775000000000, -0.0005393100000000 ] - [ -0.0055377800000000, -0.0825484400000000, 0.0083628800000000 ] - [ 0.0001633300000000, 0.0035575200000000, -0.0001244700000000 ] - [ -0.0000713200000000, 0.0011757600000000, 0.0005300700000000 ] - [ 0.0009466700000000, -0.0018923200000000, 0.0006419800000000 ] - [ -0.0000599500000000, -0.0006080100000000, 0.0005065700000000 ] - [ -0.0021803900000000, 0.0093347100000000, 0.0030842100000000 ] - [ -0.0006130700000000, 0.0001433800000000, 0.0039212200000000 ] - [ 0.0000340400000000, 0.0005028000000000, -0.0007294400000000 ] - [ 0.0233284300000000, -0.0554586600000000, 0.0018442600000000 ] - [ 0.0009035000000000, 0.0022442700000000, 0.0001719300000000 ] - [ -0.0008264600000000, 0.0017458200000000, 0.0002225200000000 ] - [ -0.0029504000000000, -0.0040299800000000, 0.0013639500000000 ] - [ -0.0024066200000000, 0.0006903800000000, 0.0058194900000000 ] - [ 0.0012151500000000, 0.0011308500000000, 0.0012047000000000 ] - [ 0.0000135400000000, 0.0018707600000000, 0.0008976600000000 ] - [ 0.0032326300000000, -0.0045507000000000, 0.0213195800000000 ] - [ -0.0190069000000000, -0.0591441100000000, -0.0271487200000000 ] - [ 0.0018390100000000, -0.0070249700000000, 0.0013794500000000 ] - [ -0.0004569200000000, 0.0017013100000000, -0.0000194700000000 ] - [ 0.0041149600000000, -0.0070434800000000, -0.0061518100000000 ] - [ -0.0034381700000000, -0.0066895100000000, 0.0007471800000000 ] - [ -0.0003701900000000, 0.0061091300000000, 0.0014207400000000 ] - [ 0.0002181600000000, 0.0062590900000000, 0.0014092500000000 ] - [ 0.0000941600000000, -0.0036120200000000, -0.0006045100000000 ] - [ 0.0009576600000000, 0.0009571000000000, 0.0015309800000000 ] - [ 0.0005489100000000, 0.0002246400000000, 0.0020116100000000 ] - [ 0.0007773000000000, 0.0022779400000000, 0.0008172600000000 ] - [ -0.0001521200000000, -0.0007740900000000, 0.0006273900000000 ] - [ -0.0046224700000000, 0.0021468800000000, -0.0012081700000000 ] - [ 0.0021821800000000, 0.0037610100000000, -0.0015198400000000 ] - [ 0.0007905400000000, 0.0030398600000000, -0.0008673800000000 ] - [ 0.0028632300000000, -0.0017485200000000, 0.0029735100000000 ] - [ -0.0029382800000000, -0.0066309200000000, 0.0026240300000000 ] - [ 0.0009211000000000, 0.0048642600000000, 0.0024763000000000 ] - [ -0.0028348200000000, 0.0031646900000000, 0.0015528000000000 ] - [ -0.0068575800000000, 0.0180016900000000, 0.0132686800000000 ] - [ 0.0020569200000000, 0.0065765300000000, 0.0114624800000000 ] - [ -0.0008600600000000, -0.0022792700000000, -0.0006994600000000 ] - [ 0.0013438200000000, -0.0046733800000000, 0.0003460700000000 ] - [ -0.0120209300000000, 0.0108473400000000, 0.0055811000000000 ] - [ 0.0007519000000000, 0.0019193800000000, 0.0003962300000000 ] - [ 0.0001203500000000, -0.0025780100000000, -0.0000919500000000 ] - [ 0.0140142600000000, -0.0095033500000000, 0.0071866800000000 ] - [ -0.0148629600000000, -0.0209583700000000, -0.0031664100000000 ]- atom: 21 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ -0.0150985900000000, 0.0059801700000000, -0.0012177200000000 ] - [ -0.0015829900000000, 0.0005519200000000, 0.0072259600000000 ] - [ -0.0003525400000000, 0.0008900200000000, -0.0000180700000000 ] - [ 0.0009857000000000, 0.0036148200000000, -0.0009105100000000 ] - [ 0.0015384800000000, 0.0209349300000000, -0.0036440300000000 ] - [ 0.0071173200000000, 0.0007140400000000, 0.0029407300000000 ] - [ -0.0005166700000000, -0.0013009200000000, 0.0001428200000000 ] - [ -0.0007195500000000, 0.0002198400000000, -0.0002361600000000 ] - [ -0.0066194000000000, 0.0000546200000000, -0.0042796700000000 ] - [ -0.0004332200000000, 0.0002321700000000, -0.0003829400000000 ] - [ 0.0018270500000000, 0.0004950000000000, 0.0018676100000000 ] - [ 0.0003225300000000, 0.0012129400000000, 0.0051200200000000 ] - [ -0.0432655200000000, 0.0161861700000000, 0.0157412800000000 ] - [ -0.0001324900000000, 0.0002042700000000, -0.0000428200000000 ] - [ -0.0014192800000000, -0.0005039400000000, -0.0009427000000000 ] - [ 0.0051526900000000, -0.0073468500000000, 0.0433920900000000 ] - [ -0.0059662700000000, 0.0018573100000000, -0.0003360800000000 ] - [ -0.0000633000000000, 0.0026287500000000, 0.0000583300000000 ] - [ -0.0000099600000000, 0.0003815000000000, -0.0004071600000000 ] - [ 0.0052712200000000, 0.0019513500000000, 0.0040630400000000 ] - [ 0.0821817100000000, -0.0130934400000000, -0.3188456300000000 ] - [ 0.0005571600000000, 0.0008552500000000, -0.0000704800000000 ] - [ 0.0004995200000000, -0.0001005800000000, 0.0012172000000000 ] - [ -0.0041525500000000, 0.0012920000000000, 0.0140250700000000 ] - [ -0.0003271800000000, 0.0001733600000000, 0.0009117100000000 ] - [ -0.0441958800000000, -0.0144852100000000, 0.0753063200000000 ] - [ -0.0005841100000000, 0.0001223400000000, 0.0001927200000000 ] - [ 0.0001313600000000, -0.0000939300000000, -0.0002095000000000 ] - [ 0.0090052000000000, 0.0042287900000000, -0.0135351200000000 ] - [ 0.0159284500000000, 0.0029800600000000, 0.0001126300000000 ] - [ 0.0005652000000000, -0.0002956400000000, 0.0003122900000000 ] - [ 0.0011899500000000, 0.0019670900000000, 0.0007116500000000 ] - [ -0.0129144900000000, -0.0082335700000000, 0.0470811500000000 ] - [ -0.0001851500000000, -0.0007662500000000, 0.0009855700000000 ] - [ -0.0002872500000000, -0.0003827800000000, -0.0006678100000000 ] - [ 0.0017308300000000, 0.0008332700000000, -0.0063303100000000 ] - [ 0.0020681700000000, -0.0005242000000000, 0.0013983000000000 ] - [ 0.0010787600000000, -0.0023573900000000, 0.0011250100000000 ] - [ 0.0001623500000000, -0.0012254500000000, -0.0006101000000000 ] - [ -0.0022675400000000, -0.0012799500000000, -0.0023455100000000 ] - [ -0.0198693100000000, 0.0062861300000000, 0.0449442700000000 ] - [ -0.0000968800000000, -0.0001821300000000, 0.0005193300000000 ] - [ -0.0004538300000000, -0.0001278700000000, -0.0000290100000000 ] - [ 0.0013236300000000, -0.0004992100000000, -0.0043795500000000 ] - [ 0.0028394600000000, -0.0018896000000000, -0.0017012200000000 ] - [ 0.0000129100000000, -0.0006076800000000, 0.0009888900000000 ] - [ -0.0007468500000000, -0.0009646500000000, -0.0008397500000000 ] - [ -0.0017727400000000, -0.0045200500000000, -0.0016710800000000 ] - [ 0.0156722500000000, 0.0154351500000000, 0.1153484600000000 ] - [ -0.0072658200000000, 0.0068407400000000, -0.0067930900000000 ] - [ -0.0006148700000000, -0.0004254400000000, -0.0005236200000000 ] - [ 0.0061260800000000, -0.0059527200000000, -0.0156542000000000 ] - [ 0.0038336600000000, -0.0009893400000000, 0.0017845100000000 ] - [ 0.0001340300000000, -0.0008556500000000, 0.0000879800000000 ] - [ -0.0002086400000000, 0.0008716400000000, -0.0000465500000000 ] - [ -0.0029332500000000, -0.0011257900000000, -0.0028336600000000 ] - [ -0.0032413500000000, -0.0037629900000000, 0.0000887900000000 ] - [ -0.0023802900000000, -0.0042543700000000, -0.0090846100000000 ] - [ 0.0007753900000000, -0.0005492900000000, -0.0018397800000000 ] - [ 0.0010811200000000, -0.0012866900000000, -0.0005794000000000 ] - [ 0.0055721900000000, 0.0020287100000000, 0.0015464500000000 ] - [ 0.0003269400000000, 0.0002593000000000, 0.0005589400000000 ] - [ -0.0016593800000000, 0.0014355300000000, -0.0010318800000000 ] - [ -0.0034702100000000, 0.0010543100000000, -0.0021364500000000 ] - [ 0.0094902700000000, -0.0082960800000000, 0.0045638800000000 ] - [ -0.0007582900000000, -0.0003570800000000, 0.0008269600000000 ] - [ 0.0002399000000000, 0.0000107000000000, 0.0002308200000000 ] - [ -0.0000342900000000, 0.0019353200000000, 0.0032712200000000 ] - [ 0.0162533000000000, -0.0058425500000000, 0.0174102400000000 ] - [ 0.0004935600000000, 0.0000462400000000, 0.0003133400000000 ] - [ -0.0005733800000000, 0.0002822600000000, -0.0010709200000000 ] - [ -0.0147829000000000, -0.0082050400000000, 0.0024773900000000 ] - [ -0.0015701100000000, -0.0007397600000000, 0.0034762300000000 ] - [ -0.0018353400000000, -0.0008939900000000, 0.0047572700000000 ] - [ 0.0018963900000000, -0.0004429100000000, -0.0035929000000000 ] - [ 0.0019769200000000, -0.0022869900000000, -0.0182864900000000 ]- atom: 21 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ 0.0148307200000000, -0.0066395800000000, 0.0006003700000000 ] - [ 0.0016249700000000, -0.0014664600000000, -0.0066789700000000 ] - [ 0.0003178100000000, -0.0018425700000000, -0.0005179500000000 ] - [ -0.0010236000000000, -0.0026610400000000, 0.0003611700000000 ] - [ -0.0015835300000000, -0.0200323300000000, 0.0044427600000000 ] - [ -0.0055740400000000, -0.0000072000000000, -0.0025168300000000 ] - [ -0.0010191200000000, 0.0020192000000000, -0.0005603900000000 ] - [ -0.0008178900000000, -0.0009256200000000, -0.0001883600000000 ] - [ 0.0082178200000000, -0.0007411100000000, 0.0047236400000000 ] - [ 0.0007188100000000, -0.0009501500000000, 0.0008121600000000 ] - [ -0.0015533300000000, 0.0002253000000000, -0.0014360100000000 ] - [ -0.0006037300000000, -0.0005176500000000, -0.0055496700000000 ] - [ 0.0443988700000000, -0.0165100700000000, -0.0149454800000000 ] - [ -0.0006695900000000, -0.0006741700000000, -0.0010818100000000 ] - [ 0.0006196300000000, 0.0009833100000000, -0.0001764600000000 ] - [ -0.0039713200000000, 0.0079143800000000, -0.0419138800000000 ] - [ 0.0060673700000000, -0.0016939800000000, 0.0006903800000000 ] - [ -0.0000046000000000, -0.0024730100000000, -0.0004392600000000 ] - [ -0.0000507200000000, -0.0005265200000000, 0.0000843000000000 ] - [ -0.0052215600000000, -0.0021037800000000, -0.0037107400000000 ] - [ -0.0929344900000000, 0.0087648400000000, 0.3193650500000000 ] - [ 0.0004837200000000, -0.0002632600000000, 0.0011212900000000 ] - [ 0.0005418200000000, -0.0004901800000000, -0.0001629100000000 ] - [ 0.0030641800000000, -0.0018496900000000, -0.0150586800000000 ] - [ -0.0006756500000000, 0.0002662100000000, -0.0005512800000000 ] - [ 0.0508015400000000, 0.0176449300000000, -0.0820881200000000 ] - [ -0.0001085100000000, 0.0003330800000000, -0.0001985900000000 ] - [ -0.0008266700000000, -0.0003649600000000, 0.0001953700000000 ] - [ -0.0082851000000000, -0.0046579400000000, 0.0134712000000000 ] - [ -0.0171608900000000, -0.0035343300000000, -0.0008294400000000 ] - [ 0.0006312800000000, -0.0002476300000000, 0.0004322000000000 ] - [ 0.0000096500000000, -0.0014342900000000, 0.0000295100000000 ] - [ 0.0137491800000000, 0.0088566300000000, -0.0470692600000000 ] - [ -0.0004487700000000, 0.0008502800000000, -0.0009966200000000 ] - [ -0.0003447400000000, 0.0002987800000000, 0.0006525200000000 ] - [ -0.0010967000000000, -0.0009429700000000, 0.0063414000000000 ] - [ -0.0020803900000000, 0.0017796000000000, -0.0020734500000000 ] - [ -0.0010663000000000, 0.0036526000000000, -0.0004199000000000 ] - [ -0.0001576200000000, -0.0000069900000000, 0.0012714000000000 ] - [ 0.0022703100000000, 0.0000281300000000, 0.0016666800000000 ] - [ 0.0207905100000000, -0.0062667100000000, -0.0451968000000000 ] - [ -0.0001290000000000, 0.0005093400000000, 0.0000116600000000 ] - [ 0.0002309700000000, -0.0001989600000000, 0.0005546900000000 ] - [ -0.0010756600000000, 0.0001876500000000, 0.0038502700000000 ] - [ -0.0025201900000000, 0.0016752900000000, 0.0006505000000000 ] - [ -0.0003329500000000, 0.0004223800000000, 0.0000711600000000 ] - [ 0.0004291400000000, 0.0011476900000000, 0.0019033000000000 ] - [ 0.0020863600000000, 0.0047581900000000, 0.0005251800000000 ] - [ -0.0118655500000000, -0.0133129700000000, -0.1106790200000000 ] - [ 0.0060455400000000, -0.0062967500000000, 0.0060516400000000 ] - [ -0.0003914400000000, -0.0000219900000000, 0.0008876700000000 ] - [ -0.0051420200000000, 0.0054645500000000, 0.0152917700000000 ] - [ -0.0037641900000000, 0.0009652900000000, -0.0020513400000000 ] - [ -0.0002222900000000, 0.0008544900000000, 0.0001917900000000 ] - [ 0.0001206600000000, -0.0008750100000000, 0.0003153400000000 ] - [ 0.0030286800000000, 0.0011331400000000, 0.0025651500000000 ] - [ 0.0025877600000000, 0.0034648700000000, 0.0007073200000000 ] - [ 0.0022599600000000, 0.0038090800000000, 0.0082935500000000 ] - [ -0.0001321100000000, 0.0008255200000000, 0.0010546600000000 ] - [ -0.0017372700000000, 0.0015739600000000, 0.0013786500000000 ] - [ -0.0058044100000000, -0.0015714000000000, -0.0016253900000000 ] - [ -0.0002022100000000, 0.0001717600000000, -0.0004723600000000 ] - [ 0.0017951700000000, -0.0018697000000000, 0.0011099700000000 ] - [ 0.0033389600000000, -0.0014701800000000, 0.0020573300000000 ] - [ -0.0096610300000000, 0.0088067200000000, -0.0054920800000000 ] - [ 0.0008661100000000, 0.0008091100000000, 0.0000864100000000 ] - [ -0.0001281700000000, -0.0004689900000000, 0.0006698900000000 ] - [ 0.0007184400000000, -0.0022785300000000, -0.0041498200000000 ] - [ -0.0165756400000000, 0.0059977200000000, -0.0170115800000000 ] - [ -0.0003024400000000, 0.0000324300000000, -0.0008388900000000 ] - [ 0.0007694100000000, -0.0003744000000000, 0.0005487000000000 ] - [ 0.0144366700000000, 0.0080362800000000, -0.0019985500000000 ] - [ 0.0009169300000000, 0.0000830100000000, -0.0037191300000000 ] - [ 0.0024976800000000, 0.0002727800000000, -0.0045031800000000 ] - [ -0.0012823300000000, 0.0010928600000000, 0.0038184300000000 ] - [ -0.0027188600000000, 0.0028517100000000, 0.0180457800000000 ]- atom: 25 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ -0.0011754700000000, -0.0002113500000000, -0.0004090600000000 ] - [ -0.0001999700000000, -0.0006703400000000, -0.0002679600000000 ] - [ 0.0001638000000000, -0.0032997700000000, 0.0035823800000000 ] - [ 0.0000118500000000, 0.0018122400000000, -0.0039448600000000 ] - [ -0.0020743100000000, 0.0045548000000000, 0.0009809000000000 ] - [ 0.0018012700000000, 0.0003280200000000, 0.0005666600000000 ] - [ -0.0074960300000000, 0.0008969300000000, -0.0028137100000000 ] - [ -0.0047628000000000, 0.0003727500000000, -0.0011313200000000 ] - [ 0.0014603500000000, -0.0001377100000000, 0.0005669100000000 ] - [ -0.0069384900000000, -0.0092847700000000, 0.0023083700000000 ] - [ -0.0020872100000000, 0.0018572900000000, -0.0012947600000000 ] - [ -0.0008439400000000, 0.0008009200000000, -0.0017198300000000 ] - [ 0.0010744500000000, 0.0001483600000000, 0.0006204300000000 ] - [ 0.0004875200000000, -0.0001004800000000, 0.0040766400000000 ] - [ 0.0375557000000000, -0.0064655200000000, 0.0028246600000000 ] - [ 0.0003976700000000, 0.0008146700000000, 0.0010228600000000 ] - [ 0.0018043100000000, -0.0022446800000000, 0.0010136100000000 ] - [ -0.0031262800000000, 0.0002757600000000, -0.0003837700000000 ] - [ -0.0028393900000000, 0.0007116300000000, -0.0047183600000000 ] - [ 0.0004226200000000, 0.0007703200000000, -0.0005413900000000 ] - [ -0.0006773300000000, 0.0014999900000000, -0.0003960200000000 ] - [ 0.0670703200000000, -0.0194110300000000, 0.0426803100000000 ] - [ -0.0028366700000000, -0.0038848400000000, 0.0052073800000000 ] - [ -0.0005063400000000, -0.0002443000000000, -0.0006391000000000 ] - [ -0.1265116900000000, 0.0466018500000000, -0.0848300200000000 ] - [ 0.0001188000000000, 0.0002218400000000, -0.0000454800000000 ] - [ -0.0111126600000000, 0.0005181900000000, -0.0085584800000000 ] - [ 0.0090294600000000, -0.0152453200000000, -0.0274189100000000 ] - [ 0.0004928400000000, -0.0003468900000000, 0.0000859600000000 ] - [ -0.0014414100000000, -0.0005426900000000, -0.0005571700000000 ] - [ 0.0018565200000000, -0.0000466900000000, 0.0000139500000000 ] - [ 0.0046272000000000, 0.0135927300000000, 0.0149007900000000 ] - [ 0.0011343300000000, -0.0015928800000000, -0.0007817300000000 ] - [ -0.0026574000000000, -0.0126940000000000, 0.0116286000000000 ] - [ -0.0007254200000000, 0.0007159800000000, -0.0015135000000000 ] - [ 0.0000979000000000, 0.0000389400000000, 0.0002455300000000 ] - [ -0.0002852400000000, 0.0045166000000000, -0.0006580200000000 ] - [ 0.0011875100000000, 0.0005896200000000, 0.0005365000000000 ] - [ 0.0010950600000000, -0.0015356100000000, 0.0023475300000000 ] - [ 0.0003804300000000, -0.0011288900000000, 0.0000020500000000 ] - [ 0.0007542600000000, -0.0003141500000000, -0.0003756200000000 ] - [ 0.0219082500000000, 0.0053974500000000, 0.0309453000000000 ] - [ 0.0022685000000000, -0.0007827900000000, -0.0003715700000000 ] - [ 0.0001192600000000, -0.0003525300000000, 0.0002393000000000 ] - [ 0.0005279800000000, 0.0000182100000000, -0.0002271300000000 ] - [ 0.0036821500000000, 0.0023959200000000, -0.0018947700000000 ] - [ 0.0001520900000000, -0.0004222800000000, 0.0024457000000000 ] - [ 0.0012591200000000, -0.0015412300000000, 0.0009766500000000 ] - [ 0.0004182100000000, -0.0000462000000000, -0.0005386000000000 ] - [ -0.0010680800000000, -0.0003601700000000, -0.0014401100000000 ] - [ -0.0011916600000000, 0.0003195700000000, -0.0040245800000000 ] - [ 0.0002523000000000, -0.0004603400000000, -0.0001920100000000 ] - [ -0.0001438700000000, 0.0006652300000000, -0.0003911600000000 ] - [ 0.0023098500000000, -0.0007630500000000, 0.0005051500000000 ] - [ 0.0016243000000000, -0.0005002200000000, 0.0018145700000000 ] - [ -0.0000277400000000, -0.0005147200000000, 0.0000022900000000 ] - [ -0.0013401600000000, -0.0021882400000000, 0.0017037100000000 ] - [ -0.0003603500000000, -0.0007587800000000, -0.0006116400000000 ] - [ 0.0009000300000000, 0.0004568500000000, -0.0005039300000000 ] - [ -0.0012121500000000, 0.0016542900000000, -0.0003898500000000 ] - [ 0.0003811800000000, -0.0004567100000000, 0.0000449400000000 ] - [ 0.0039341700000000, 0.0010659400000000, 0.0007196900000000 ] - [ 0.0037925600000000, 0.0009324900000000, 0.0013432400000000 ] - [ 0.0001001600000000, 0.0002712000000000, 0.0004831800000000 ] - [ -0.0016753300000000, -0.0000180000000000, -0.0001752600000000 ] - [ 0.0023945500000000, 0.0019107200000000, -0.0027964600000000 ] - [ -0.0043514900000000, -0.0032271600000000, 0.0179173700000000 ] - [ 0.0060441200000000, -0.0071156000000000, 0.0027328100000000 ] - [ -0.0006576000000000, 0.0000065900000000, -0.0000431500000000 ] - [ 0.0003997400000000, -0.0005098200000000, -0.0038395400000000 ] - [ -0.0055205200000000, 0.0038337700000000, 0.0001231100000000 ] - [ -0.0011917400000000, -0.0008854700000000, -0.0000779700000000 ] - [ 0.0011551000000000, 0.0007306700000000, -0.0001630700000000 ] - [ 0.0024173500000000, 0.0007682500000000, 0.0005229600000000 ] - [ 0.0066759200000000, 0.0000972900000000, 0.0013482500000000 ] - [ 0.0012976400000000, -0.0018586500000000, 0.0015996100000000 ]- atom: 25 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ 0.0009032100000000, -0.0005020600000000, -0.0000197900000000 ] - [ 0.0002394000000000, -0.0002692200000000, 0.0008062600000000 ] - [ -0.0001792100000000, 0.0023434400000000, -0.0040734000000000 ] - [ -0.0000741800000000, -0.0008851300000000, 0.0034307000000000 ] - [ 0.0021087900000000, -0.0036161200000000, -0.0004479900000000 ] - [ -0.0002579800000000, 0.0003821200000000, -0.0001458000000000 ] - [ 0.0059221900000000, -0.0001641700000000, 0.0023821600000000 ] - [ 0.0032191300000000, -0.0010884000000000, 0.0007005800000000 ] - [ 0.0000850700000000, -0.0005830900000000, -0.0001433200000000 ] - [ 0.0072034700000000, 0.0085417700000000, -0.0018769700000000 ] - [ 0.0023607200000000, -0.0011472000000000, 0.0017166700000000 ] - [ 0.0005613400000000, -0.0000789900000000, 0.0012937500000000 ] - [ -0.0002738700000000, -0.0006299300000000, 0.0005049000000000 ] - [ -0.0013113800000000, -0.0003768400000000, -0.0052193200000000 ] - [ -0.0387573200000000, 0.0072694500000000, -0.0034578300000000 ] - [ 0.0004029100000000, -0.0003413900000000, 0.0000980000000000 ] - [ -0.0017327600000000, 0.0023921700000000, -0.0006496900000000 ] - [ 0.0030728200000000, -0.0001037900000000, 0.0000281600000000 ] - [ 0.0026988800000000, -0.0008305500000000, 0.0043844000000000 ] - [ -0.0003556900000000, -0.0009353400000000, 0.0008940300000000 ] - [ -0.0003720400000000, -0.0009177200000000, -0.0006580000000000 ] - [ -0.0661905000000000, 0.0196618400000000, -0.0399330900000000 ] - [ 0.0039223000000000, 0.0033271800000000, -0.0041989200000000 ] - [ -0.0005410700000000, -0.0003466100000000, -0.0004170700000000 ] - [ 0.1258185200000000, -0.0462285100000000, 0.0826561900000000 ] - [ 0.0005712700000000, 0.0002572300000000, 0.0000417100000000 ] - [ 0.0103680600000000, -0.0000772000000000, 0.0085204700000000 ] - [ -0.0098097300000000, 0.0146664200000000, 0.0272660000000000 ] - [ 0.0001981900000000, -0.0001276500000000, -0.0000843300000000 ] - [ 0.0002600500000000, -0.0000139900000000, -0.0001705200000000 ] - [ -0.0006757900000000, -0.0005168900000000, 0.0007227800000000 ] - [ -0.0033432900000000, -0.0130964500000000, -0.0142224300000000 ] - [ -0.0005045600000000, 0.0016795900000000, 0.0008110400000000 ] - [ 0.0019112200000000, 0.0127732900000000, -0.0116583300000000 ] - [ 0.0000812500000000, -0.0008116700000000, 0.0014791400000000 ] - [ 0.0005336000000000, -0.0001202800000000, -0.0002197200000000 ] - [ 0.0002808600000000, -0.0032508400000000, -0.0000176200000000 ] - [ -0.0011802800000000, 0.0006496500000000, 0.0001330700000000 ] - [ -0.0010674200000000, 0.0002726500000000, -0.0016685200000000 ] - [ -0.0003870100000000, -0.0001117600000000, -0.0006743300000000 ] - [ -0.0005355200000000, 0.0006365600000000, -0.0001628000000000 ] - [ -0.0218361700000000, -0.0049927300000000, -0.0298742700000000 ] - [ -0.0025063400000000, 0.0004587900000000, 0.0009156100000000 ] - [ 0.0001014900000000, 0.0000302400000000, -0.0007752200000000 ] - [ -0.0002146100000000, -0.0002079100000000, -0.0008349300000000 ] - [ -0.0039179700000000, -0.0025494900000000, 0.0029326400000000 ] - [ -0.0004652500000000, 0.0006093500000000, -0.0013879000000000 ] - [ -0.0009491600000000, 0.0017380000000000, -0.0020477200000000 ] - [ 0.0005954400000000, 0.0004975400000000, 0.0001802300000000 ] - [ -0.0001147900000000, 0.0009223900000000, 0.0007159300000000 ] - [ 0.0001807600000000, -0.0007719900000000, 0.0044067600000000 ] - [ 0.0007618200000000, 0.0000068900000000, -0.0001698100000000 ] - [ 0.0002216100000000, -0.0006657600000000, 0.0001090000000000 ] - [ -0.0023770600000000, 0.0007554500000000, -0.0002207600000000 ] - [ -0.0016743100000000, 0.0004970000000000, -0.0015337200000000 ] - [ 0.0001075700000000, 0.0005275600000000, -0.0002808100000000 ] - [ 0.0006904500000000, 0.0018837300000000, -0.0009149100000000 ] - [ 0.0002524200000000, 0.0003048500000000, -0.0002930400000000 ] - [ -0.0002498700000000, -0.0001569800000000, -0.0002758300000000 ] - [ 0.0005546500000000, -0.0013536600000000, 0.0011746300000000 ] - [ -0.0005090700000000, 0.0008543800000000, -0.0001209700000000 ] - [ -0.0038006800000000, -0.0006583500000000, -0.0006426400000000 ] - [ -0.0036535000000000, -0.0013245200000000, -0.0012613400000000 ] - [ -0.0002241800000000, -0.0006645100000000, -0.0005544000000000 ] - [ 0.0015627500000000, 0.0004779200000000, -0.0007346200000000 ] - [ -0.0023071000000000, -0.0014842400000000, 0.0037438100000000 ] - [ 0.0046357700000000, 0.0027425200000000, -0.0169673600000000 ] - [ -0.0054591800000000, 0.0069141500000000, -0.0036013900000000 ] - [ 0.0004639300000000, 0.0000671800000000, 0.0005645500000000 ] - [ -0.0002004200000000, 0.0005973500000000, 0.0032978400000000 ] - [ 0.0056837100000000, -0.0038687300000000, -0.0006213900000000 ] - [ 0.0009976700000000, 0.0007958000000000, 0.0005945100000000 ] - [ -0.0018070600000000, -0.0013378500000000, -0.0000995700000000 ] - [ -0.0017581300000000, -0.0014069700000000, -0.0002894100000000 ] - [ -0.0059929000000000, 0.0005961300000000, -0.0010462000000000 ] - [ -0.0019659400000000, 0.0024848600000000, -0.0018375300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004103500000000, -0.0020409500000000, -0.0004441800000000 ] - [ -0.0000163700000000, -0.0016478700000000, 0.0001221100000000 ] - [ -0.0024585700000000, 0.0015431400000000, 0.0032142100000000 ] - [ -0.0024371700000000, -0.0016893300000000, 0.0089783100000000 ] - [ 0.0014771900000000, -0.0025009700000000, 0.0009491400000000 ] - [ -0.0007593500000000, -0.0015996400000000, -0.0007745600000000 ] - [ -0.0096321700000000, 0.0068510800000000, -0.0029642000000000 ] - [ -0.0003536700000000, 0.0021363800000000, 0.0000967700000000 ] - [ 0.0009137700000000, -0.0035667000000000, 0.0003875400000000 ] - [ -0.0036075100000000, 0.0020035500000000, -0.0016177300000000 ] - [ -0.0012286300000000, -0.0004234100000000, 0.0005465800000000 ] - [ -0.0004716800000000, -0.0001674300000000, 0.0007520200000000 ] - [ 0.0009849800000000, -0.0041190700000000, 0.0020003700000000 ] - [ 0.0010362800000000, 0.0047769200000000, -0.0008381600000000 ] - [ -0.0088883500000000, 0.0634095800000000, 0.0281982700000000 ] - [ 0.0008377200000000, -0.0025945000000000, 0.0002757600000000 ] - [ -0.0021540500000000, -0.0040455300000000, 0.0013888100000000 ] - [ -0.0017026400000000, 0.0010728200000000, -0.0003576000000000 ] - [ 0.0032805200000000, 0.0035307600000000, 0.0025791300000000 ] - [ -0.0004069900000000, -0.0034620400000000, 0.0019576900000000 ] - [ -0.0006324200000000, -0.0029153400000000, -0.0006237000000000 ] - [ -0.0149867300000000, 0.0598117500000000, -0.0208708100000000 ] - [ 0.0044134600000000, 0.0065156300000000, -0.0040967400000000 ] - [ -0.0003351400000000, -0.0022230200000000, -0.0002392500000000 ] - [ 0.0459892700000000, -0.1584117500000000, -0.0188935000000000 ] - [ 0.0001325000000000, 0.0022660400000000, -0.0001698500000000 ] - [ -0.0016203800000000, -0.0105381600000000, 0.0074067100000000 ] - [ -0.0182131400000000, 0.0018595400000000, 0.0236694900000000 ] - [ 0.0002951200000000, 0.0008015400000000, 0.0001413400000000 ] - [ -0.0004711400000000, 0.0022717300000000, -0.0005986300000000 ] - [ 0.0002164700000000, -0.0024508100000000, 0.0010173900000000 ] - [ 0.0172365800000000, 0.0126366400000000, 0.0221514300000000 ] - [ -0.0009733700000000, 0.0028199600000000, -0.0002691800000000 ] - [ -0.0162776500000000, 0.0289258700000000, -0.0323472800000000 ] - [ -0.0006056600000000, -0.0034104800000000, -0.0007630200000000 ] - [ 0.0002738300000000, 0.0016657700000000, -0.0000138300000000 ] - [ 0.0044159100000000, 0.0028135200000000, 0.0007611800000000 ] - [ 0.0004314900000000, 0.0011639500000000, 0.0000901200000000 ] - [ -0.0005013500000000, -0.0008636600000000, -0.0003986900000000 ] - [ 0.0004267000000000, 0.0008328700000000, -0.0005042800000000 ] - [ -0.0006058100000000, 0.0018726800000000, -0.0002591300000000 ] - [ 0.0039176200000000, -0.0097270800000000, 0.0057065200000000 ] - [ -0.0012387600000000, -0.0012258000000000, 0.0006339500000000 ] - [ 0.0004698900000000, 0.0007680500000000, -0.0004058600000000 ] - [ 0.0000451200000000, 0.0009418800000000, -0.0003327700000000 ] - [ 0.0018568600000000, -0.0015447100000000, -0.0000970300000000 ] - [ -0.0002815400000000, -0.0009209800000000, -0.0031092600000000 ] - [ -0.0002834300000000, 0.0017690600000000, -0.0020438300000000 ] - [ 0.0007783300000000, 0.0020704600000000, -0.0001584500000000 ] - [ -0.0002165900000000, 0.0026257100000000, 0.0019463000000000 ] - [ -0.0010573300000000, -0.0025462100000000, 0.0044522400000000 ] - [ 0.0002726200000000, 0.0010097800000000, -0.0008452400000000 ] - [ 0.0004812700000000, 0.0030239900000000, -0.0006266700000000 ] - [ 0.0003374100000000, -0.0024670800000000, -0.0004096300000000 ] - [ 0.0001493600000000, -0.0054970800000000, 0.0011496700000000 ] - [ 0.0002293500000000, 0.0026273800000000, -0.0000894800000000 ] - [ 0.0015165600000000, 0.0043030800000000, -0.0027487100000000 ] - [ 0.0006290000000000, 0.0019898800000000, -0.0000859200000000 ] - [ 0.0007797300000000, 0.0006098900000000, -0.0001304400000000 ] - [ 0.0012133700000000, 0.0002156900000000, -0.0009215200000000 ] - [ -0.0001973500000000, 0.0019597300000000, 0.0002115200000000 ] - [ 0.0008154800000000, -0.0008692500000000, 0.0006194600000000 ] - [ 0.0035503000000000, 0.0008624600000000, 0.0008645700000000 ] - [ -0.0000031100000000, 0.0000766400000000, 0.0001773500000000 ] - [ 0.0003788500000000, 0.0043073600000000, -0.0023878800000000 ] - [ 0.0021974600000000, -0.0008067200000000, -0.0012700500000000 ] - [ -0.0036806300000000, -0.0075247500000000, -0.0163591600000000 ] - [ -0.0048620000000000, 0.0022915900000000, -0.0041330900000000 ] - [ -0.0000016100000000, -0.0025387700000000, 0.0005104200000000 ] - [ 0.0000583500000000, 0.0025184300000000, -0.0016136400000000 ] - [ 0.0039904100000000, 0.0019783200000000, 0.0006314700000000 ] - [ -0.0005642100000000, -0.0017892900000000, -0.0004213400000000 ] - [ -0.0005852400000000, -0.0007325100000000, 0.0008789600000000 ] - [ 0.0008845900000000, -0.0030380300000000, -0.0017482500000000 ] - [ -0.0019586300000000, 0.0076333400000000, 0.0018326500000000 ] - [ -0.0030536900000000, -0.0052655600000000, 0.0006830700000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006881700000000, 0.0013176300000000, 0.0000127800000000 ] - [ 0.0000502200000000, 0.0007011900000000, 0.0004127500000000 ] - [ 0.0023989800000000, -0.0024562400000000, -0.0037436100000000 ] - [ 0.0024244700000000, 0.0025962300000000, -0.0095057000000000 ] - [ -0.0014368100000000, 0.0034519600000000, -0.0003949900000000 ] - [ 0.0022829300000000, 0.0023167300000000, 0.0011868200000000 ] - [ 0.0080754300000000, -0.0061584900000000, 0.0025164300000000 ] - [ -0.0011797900000000, -0.0028495300000000, -0.0005169900000000 ] - [ 0.0006276500000000, 0.0028417700000000, 0.0000365800000000 ] - [ 0.0038955400000000, -0.0026337500000000, 0.0020165100000000 ] - [ 0.0015101000000000, 0.0011304900000000, -0.0001259000000000 ] - [ 0.0001889400000000, 0.0008945900000000, -0.0011798500000000 ] - [ -0.0001782500000000, 0.0036236800000000, -0.0008604900000000 ] - [ -0.0018714400000000, -0.0052637800000000, -0.0002782800000000 ] - [ 0.0080202400000000, -0.0626997400000000, -0.0306854500000000 ] - [ -0.0000274200000000, 0.0030583900000000, 0.0008431100000000 ] - [ 0.0021946200000000, 0.0041879700000000, -0.0010220300000000 ] - [ 0.0016323500000000, -0.0009226400000000, 0.0000058700000000 ] - [ -0.0033980900000000, -0.0036602100000000, -0.0029238300000000 ] - [ 0.0004733900000000, 0.0032984000000000, -0.0016127800000000 ] - [ -0.0004120100000000, 0.0034907100000000, -0.0004305300000000 ] - [ 0.0161927900000000, -0.0582128000000000, 0.0223708000000000 ] - [ -0.0033243500000000, -0.0070817700000000, 0.0051110400000000 ] - [ -0.0007076400000000, 0.0016283700000000, -0.0008162200000000 ] - [ -0.0468770500000000, 0.1574832200000000, 0.0199314600000000 ] - [ 0.0005531000000000, -0.0017806300000000, 0.0001625300000000 ] - [ 0.0009033300000000, 0.0109222500000000, -0.0075164800000000 ] - [ 0.0175981800000000, -0.0021848700000000, -0.0237830900000000 ] - [ 0.0003893000000000, -0.0012794200000000, -0.0001401100000000 ] - [ -0.0007074700000000, -0.0028208500000000, -0.0001318600000000 ] - [ 0.0009614100000000, 0.0018761500000000, -0.0002886000000000 ] - [ -0.0162393800000000, -0.0121690500000000, -0.0216992500000000 ] - [ 0.0015887300000000, -0.0027319000000000, 0.0002868600000000 ] - [ 0.0159676200000000, -0.0293207200000000, 0.0328070900000000 ] - [ -0.0000270400000000, 0.0033154500000000, 0.0007270100000000 ] - [ 0.0003582200000000, -0.0017407200000000, 0.0000406200000000 ] - [ -0.0043624800000000, -0.0015527300000000, -0.0014098100000000 ] - [ -0.0004227500000000, 0.0000904600000000, 0.0005865700000000 ] - [ 0.0005160500000000, -0.0003977600000000, 0.0010714700000000 ] - [ -0.0004355500000000, -0.0020738800000000, -0.0001665100000000 ] - [ 0.0008183600000000, -0.0015441700000000, -0.0002835400000000 ] - [ -0.0042165900000000, 0.0099664300000000, -0.0052882000000000 ] - [ 0.0010090800000000, 0.0009089800000000, -0.0000881400000000 ] - [ -0.0002540200000000, -0.0010925400000000, -0.0001336400000000 ] - [ 0.0002724000000000, -0.0011231300000000, -0.0007301000000000 ] - [ -0.0021603600000000, 0.0013340300000000, 0.0011729400000000 ] - [ -0.0000309800000000, 0.0011234700000000, 0.0041991400000000 ] - [ 0.0005940700000000, -0.0015801400000000, 0.0009697300000000 ] - [ 0.0002334600000000, -0.0016108100000000, -0.0001999200000000 ] - [ -0.0009573400000000, -0.0020505600000000, -0.0026442700000000 ] - [ 0.0000423300000000, 0.0020926200000000, -0.0040808100000000 ] - [ 0.0007384400000000, -0.0014619000000000, 0.0004771700000000 ] - [ -0.0004059700000000, -0.0030185100000000, 0.0003433000000000 ] - [ -0.0004120600000000, 0.0024654800000000, 0.0006903100000000 ] - [ -0.0002176700000000, 0.0055102200000000, -0.0008718900000000 ] - [ -0.0001525200000000, -0.0026193100000000, -0.0001879300000000 ] - [ -0.0021775200000000, -0.0046157800000000, 0.0035497100000000 ] - [ -0.0007410700000000, -0.0024381700000000, -0.0008125700000000 ] - [ -0.0001237300000000, -0.0003001900000000, -0.0006625400000000 ] - [ -0.0018434500000000, 0.0000758400000000, 0.0017028300000000 ] - [ 0.0000728600000000, -0.0015595800000000, -0.0002866400000000 ] - [ -0.0007022300000000, 0.0012561100000000, -0.0005403600000000 ] - [ -0.0034304600000000, -0.0012461000000000, -0.0007876900000000 ] - [ -0.0001142900000000, -0.0004778200000000, -0.0002470500000000 ] - [ -0.0004783000000000, -0.0038240900000000, 0.0014651500000000 ] - [ -0.0020949900000000, 0.0012714900000000, 0.0021887700000000 ] - [ 0.0038046500000000, 0.0070294200000000, 0.0172270700000000 ] - [ 0.0054706800000000, -0.0025945700000000, 0.0032946700000000 ] - [ -0.0001915700000000, 0.0026151600000000, 0.0000129400000000 ] - [ 0.0001360200000000, -0.0024346600000000, 0.0011071300000000 ] - [ -0.0037832700000000, -0.0020811600000000, -0.0011435800000000 ] - [ 0.0003703300000000, 0.0017071400000000, 0.0009381700000000 ] - [ -0.0000683100000000, 0.0001317900000000, -0.0011322700000000 ] - [ -0.0002270200000000, 0.0023955100000000, 0.0019875500000000 ] - [ 0.0023097100000000, -0.0063359200000000, -0.0011726800000000 ] - [ 0.0024034400000000, 0.0058912400000000, -0.0009267000000000 ]- atom: 25 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ 0.0001189100000000, -0.0000834700000000, 0.0000683300000000 ] - [ -0.0001638100000000, 0.0000257900000000, -0.0008553300000000 ] - [ 0.0033792400000000, 0.0015015000000000, -0.0002090700000000 ] - [ 0.0008031300000000, 0.0043108300000000, -0.0077661200000000 ] - [ -0.0002120700000000, 0.0026400800000000, 0.0018598000000000 ] - [ 0.0000105000000000, -0.0002512600000000, -0.0004497100000000 ] - [ -0.0089600100000000, 0.0011894500000000, -0.0029239100000000 ] - [ 0.0003368000000000, 0.0000337800000000, -0.0001459200000000 ] - [ 0.0012713600000000, -0.0006692400000000, 0.0007595800000000 ] - [ -0.0047619400000000, -0.0058504500000000, 0.0082900100000000 ] - [ -0.0004042100000000, -0.0003080300000000, -0.0050626000000000 ] - [ -0.0021991800000000, 0.0022339500000000, -0.0011665200000000 ] - [ 0.0005551000000000, -0.0009689600000000, 0.0017524900000000 ] - [ 0.0158033900000000, 0.0078040500000000, -0.0092508700000000 ] - [ -0.0140130700000000, 0.0309430800000000, 0.1063145100000000 ] - [ 0.0015129400000000, -0.0005910400000000, 0.0001004600000000 ] - [ -0.0004305100000000, 0.0004451900000000, 0.0035365300000000 ] - [ 0.0034210100000000, 0.0027427700000000, -0.0004390700000000 ] - [ -0.0162940800000000, 0.0074628500000000, 0.0024325700000000 ] - [ 0.0005750200000000, 0.0002828900000000, -0.0022759700000000 ] - [ -0.0006076900000000, -0.0003716600000000, 0.0001025000000000 ] - [ 0.0196966100000000, -0.0185562400000000, 0.1176476000000000 ] - [ 0.0098776200000000, 0.0065590000000000, -0.0134354300000000 ] - [ -0.0004103000000000, -0.0004922700000000, -0.0011439400000000 ] - [ -0.0328818400000000, -0.0318366200000000, -0.3967582300000000 ] - [ 0.0005120700000000, 0.0005751400000000, -0.0007216200000000 ] - [ -0.0078768200000000, -0.0003557900000000, 0.0664244900000000 ] - [ -0.0307280600000000, 0.0252278600000000, 0.0361424400000000 ] - [ -0.0000572600000000, -0.0003936700000000, 0.0008028100000000 ] - [ -0.0008223700000000, 0.0006148100000000, -0.0011542300000000 ] - [ -0.0037700100000000, 0.0001567600000000, 0.0029304100000000 ] - [ 0.0148941000000000, 0.0157309200000000, 0.0080598900000000 ] - [ -0.0005615500000000, 0.0001637500000000, -0.0018057100000000 ] - [ 0.0098306500000000, -0.0181505000000000, 0.0059672100000000 ] - [ -0.0029388300000000, -0.0021238800000000, 0.0025026900000000 ] - [ 0.0005038500000000, 0.0001906400000000, 0.0009007800000000 ] - [ 0.0009862400000000, 0.0029433300000000, -0.0027275000000000 ] - [ -0.0008683600000000, -0.0001565100000000, -0.0006532600000000 ] - [ 0.0046232100000000, -0.0044323900000000, 0.0028157900000000 ] - [ -0.0000430400000000, 0.0002086000000000, 0.0013516400000000 ] - [ 0.0000091600000000, 0.0003834700000000, -0.0006100200000000 ] - [ 0.0231970900000000, 0.0025736300000000, 0.0059633700000000 ] - [ -0.0042033700000000, 0.0002096800000000, 0.0032086100000000 ] - [ 0.0004052200000000, -0.0004784700000000, 0.0002947600000000 ] - [ 0.0003608300000000, -0.0001242100000000, -0.0002759000000000 ] - [ -0.0022044000000000, -0.0009443500000000, -0.0035534700000000 ] - [ 0.0005485100000000, -0.0008517200000000, 0.0054367900000000 ] - [ 0.0005166300000000, -0.0005897100000000, -0.0007414900000000 ] - [ 0.0001989600000000, 0.0002986900000000, -0.0003449900000000 ] - [ -0.0008537200000000, 0.0016095200000000, 0.0012970000000000 ] - [ -0.0041846200000000, -0.0043936700000000, 0.0129973100000000 ] - [ 0.0005832300000000, -0.0007470600000000, -0.0005135400000000 ] - [ 0.0000739800000000, 0.0005571100000000, -0.0008419000000000 ] - [ -0.0002608500000000, -0.0013178300000000, -0.0006092100000000 ] - [ 0.0046257400000000, -0.0008318800000000, 0.0014836700000000 ] - [ 0.0003302500000000, 0.0004489000000000, 0.0005312300000000 ] - [ -0.0016001900000000, -0.0028278700000000, 0.0025381300000000 ] - [ -0.0008078500000000, 0.0004469000000000, 0.0006061100000000 ] - [ -0.0004537000000000, -0.0009126800000000, 0.0013371900000000 ] - [ -0.0012057300000000, -0.0013920400000000, -0.0008047700000000 ] - [ -0.0003240100000000, 0.0002788500000000, -0.0007803400000000 ] - [ 0.0013674700000000, 0.0018258100000000, -0.0006763900000000 ] - [ 0.0042310100000000, 0.0019613900000000, 0.0022788700000000 ] - [ 0.0013626900000000, 0.0000098200000000, 0.0011898000000000 ] - [ 0.0005255900000000, 0.0015323700000000, -0.0024963000000000 ] - [ -0.0050042700000000, -0.0041926700000000, 0.0017220900000000 ] - [ 0.0195092900000000, -0.0150485500000000, 0.0507732300000000 ] - [ 0.0032150400000000, -0.0032715200000000, -0.0050299000000000 ] - [ -0.0005467200000000, -0.0009060300000000, 0.0001198500000000 ] - [ -0.0045075900000000, -0.0006795600000000, -0.0089309300000000 ] - [ 0.0025787200000000, -0.0006934300000000, 0.0066715200000000 ] - [ -0.0003434200000000, -0.0008838700000000, -0.0000458700000000 ] - [ 0.0025071000000000, 0.0039594400000000, -0.0049832500000000 ] - [ 0.0009807300000000, -0.0046092900000000, -0.0038654800000000 ] - [ -0.0009744400000000, -0.0006686700000000, 0.0106451600000000 ] - [ 0.0006408400000000, 0.0018744300000000, 0.0041915300000000 ]- atom: 25 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ -0.0003989000000000, -0.0006275500000000, -0.0004989800000000 ] - [ 0.0002096500000000, -0.0009664300000000, 0.0014072400000000 ] - [ -0.0034362300000000, -0.0024721900000000, -0.0003849200000000 ] - [ -0.0008531800000000, -0.0033743800000000, 0.0072724400000000 ] - [ 0.0002427700000000, -0.0016686500000000, -0.0013100500000000 ] - [ 0.0015281800000000, 0.0009572800000000, 0.0008708700000000 ] - [ 0.0074050900000000, -0.0004714100000000, 0.0025132700000000 ] - [ -0.0018543500000000, -0.0007493000000000, -0.0002587200000000 ] - [ 0.0002642900000000, -0.0000248800000000, -0.0003445900000000 ] - [ 0.0051312600000000, 0.0051706500000000, -0.0078789300000000 ] - [ 0.0006659000000000, 0.0010382800000000, 0.0055135300000000 ] - [ 0.0019270100000000, -0.0015318400000000, 0.0007279600000000 ] - [ 0.0002469000000000, 0.0005092500000000, -0.0006444900000000 ] - [ -0.0165714600000000, -0.0082687500000000, 0.0081739600000000 ] - [ 0.0125792300000000, -0.0345488600000000, -0.1162980400000000 ] - [ -0.0007118700000000, 0.0010655800000000, 0.0010270300000000 ] - [ 0.0005016800000000, -0.0002598200000000, -0.0032116200000000 ] - [ -0.0034793400000000, -0.0025954300000000, 0.0000914700000000 ] - [ 0.0163237200000000, -0.0076764000000000, -0.0028745400000000 ] - [ -0.0005183000000000, -0.0004377700000000, 0.0026467500000000 ] - [ -0.0004348200000000, 0.0009684300000000, -0.0011554200000000 ] - [ -0.0153738200000000, 0.0171693400000000, -0.1113695900000000 ] - [ -0.0088786700000000, -0.0072129500000000, 0.0145418600000000 ] - [ -0.0006312600000000, -0.0000934700000000, 0.0000894200000000 ] - [ 0.0291843000000000, 0.0385376000000000, 0.4010959800000000 ] - [ 0.0001825900000000, -0.0001194600000000, 0.0007345900000000 ] - [ 0.0071562000000000, 0.0008479300000000, -0.0650348800000000 ] - [ 0.0305111800000000, -0.0263228800000000, -0.0367401300000000 ] - [ 0.0007517000000000, -0.0000625000000000, -0.0007965000000000 ] - [ -0.0003806900000000, -0.0011684400000000, 0.0004204900000000 ] - [ 0.0049711700000000, -0.0006949500000000, -0.0022104000000000 ] - [ -0.0137540800000000, -0.0152433200000000, -0.0071778100000000 ] - [ 0.0011930000000000, -0.0000822700000000, 0.0018100300000000 ] - [ -0.0104233200000000, 0.0183119400000000, -0.0061767700000000 ] - [ 0.0023215600000000, 0.0020712900000000, -0.0024947800000000 ] - [ 0.0001223600000000, -0.0002861100000000, -0.0008983600000000 ] - [ -0.0010329700000000, -0.0017376100000000, 0.0020538800000000 ] - [ 0.0008789400000000, 0.0014005000000000, 0.0013233500000000 ] - [ -0.0046467700000000, 0.0032217700000000, -0.0021495900000000 ] - [ 0.0000402300000000, -0.0014631000000000, -0.0020325300000000 ] - [ 0.0002196400000000, -0.0000639400000000, 0.0000787100000000 ] - [ -0.0234532500000000, -0.0022806300000000, -0.0057121400000000 ] - [ 0.0040293100000000, -0.0005362600000000, -0.0026887000000000 ] - [ -0.0001819200000000, 0.0001568800000000, -0.0008290800000000 ] - [ -0.0000466000000000, -0.0000685900000000, -0.0007923600000000 ] - [ 0.0018999100000000, 0.0007606800000000, 0.0046551600000000 ] - [ -0.0008614900000000, 0.0010338900000000, -0.0044093400000000 ] - [ -0.0001979600000000, 0.0007692300000000, -0.0003073400000000 ] - [ 0.0008058800000000, 0.0001439700000000, -0.0000222300000000 ] - [ -0.0003466900000000, -0.0010716500000000, -0.0020470000000000 ] - [ 0.0031645500000000, 0.0039387100000000, -0.0126528800000000 ] - [ 0.0004203000000000, 0.0003038500000000, 0.0001574200000000 ] - [ 0.0000250500000000, -0.0005850600000000, 0.0005794700000000 ] - [ 0.0001554800000000, 0.0013128600000000, 0.0008787500000000 ] - [ -0.0047399700000000, 0.0008339800000000, -0.0012052000000000 ] - [ -0.0002312200000000, -0.0004397700000000, -0.0008043400000000 ] - [ 0.0009616700000000, 0.0025629300000000, -0.0017602400000000 ] - [ 0.0007031700000000, -0.0009067700000000, -0.0015200000000000 ] - [ 0.0010960300000000, 0.0011954000000000, -0.0021405100000000 ] - [ 0.0005577500000000, 0.0016852100000000, 0.0016231100000000 ] - [ 0.0001959000000000, 0.0001379300000000, 0.0007058200000000 ] - [ -0.0012610400000000, -0.0013913500000000, 0.0007526900000000 ] - [ -0.0040972200000000, -0.0023933500000000, -0.0022064100000000 ] - [ -0.0014935800000000, -0.0004302500000000, -0.0012730300000000 ] - [ -0.0006305000000000, -0.0010964400000000, 0.0015964700000000 ] - [ 0.0051031900000000, 0.0046289300000000, -0.0008217200000000 ] - [ -0.0197927100000000, 0.0148475600000000, -0.0508371400000000 ] - [ -0.0025205000000000, 0.0029455700000000, 0.0042764300000000 ] - [ 0.0003532900000000, 0.0009937600000000, 0.0004019600000000 ] - [ 0.0046752200000000, 0.0007573900000000, 0.0084281100000000 ] - [ -0.0023762500000000, 0.0005932700000000, -0.0072447300000000 ] - [ 0.0001615600000000, 0.0008135700000000, 0.0005786300000000 ] - [ -0.0031737500000000, -0.0046178900000000, 0.0047387200000000 ] - [ -0.0003096500000000, 0.0040231900000000, 0.0041324300000000 ] - [ 0.0015394800000000, 0.0016017200000000, -0.0102328500000000 ] - [ -0.0013119400000000, -0.0012676000000000, -0.0044491200000000 ]- atom: 26 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ -0.0104434900000000, 0.0165789300000000, 0.0058755700000000 ] - [ 0.0014733200000000, -0.0003376500000000, 0.0038913500000000 ] - [ -0.0015677400000000, 0.0021405600000000, -0.0003470700000000 ] - [ -0.0003953200000000, 0.0004850000000000, -0.0014190500000000 ] - [ 0.0029805700000000, -0.0059354700000000, -0.0044618400000000 ] - [ -0.0000820400000000, -0.0012652600000000, -0.0006243500000000 ] - [ 0.0020035200000000, 0.0019292400000000, 0.0006470600000000 ] - [ -0.0002446000000000, -0.0003100400000000, 0.0001908400000000 ] - [ -0.0150465900000000, 0.0020277300000000, -0.0102991400000000 ] - [ -0.0015775200000000, 0.0014095700000000, -0.0005407400000000 ] - [ -0.0011703200000000, 0.0018115800000000, -0.0006341300000000 ] - [ 0.0019636900000000, -0.0004989500000000, -0.0043048000000000 ] - [ 0.1041571300000000, -0.0354483500000000, -0.0161883700000000 ] - [ -0.0001866000000000, -0.0001442500000000, -0.0002579300000000 ] - [ -0.0000107800000000, 0.0002390400000000, -0.0004634000000000 ] - [ -0.0008039800000000, -0.0018277500000000, 0.0062437200000000 ] - [ -0.0110088800000000, 0.0020852500000000, -0.0001194900000000 ] - [ 0.0011762500000000, 0.0018544900000000, 0.0017809200000000 ] - [ 0.0015649600000000, -0.0007707000000000, -0.0013651600000000 ] - [ -0.0015981500000000, 0.0006085800000000, -0.0010408900000000 ] - [ 0.0633798500000000, 0.0045916100000000, -0.0241181100000000 ] - [ 0.0005672600000000, 0.0003576100000000, 0.0002844900000000 ] - [ -0.0002707100000000, 0.0005332900000000, 0.0007254000000000 ] - [ 0.0056061300000000, -0.0034260300000000, 0.0112066600000000 ] - [ -0.0007332700000000, 0.0000089100000000, 0.0002612200000000 ] - [ -0.3321371600000000, 0.0460619800000000, 0.0975493400000000 ] - [ -0.0003958000000000, 0.0001226100000000, 0.0001587300000000 ] - [ -0.0001049100000000, 0.0001264600000000, -0.0001111800000000 ] - [ 0.0012818400000000, 0.0003144200000000, -0.0052648400000000 ] - [ 0.0575566800000000, 0.0107163800000000, -0.0023327000000000 ] - [ 0.0001325100000000, -0.0003448600000000, -0.0002220700000000 ] - [ -0.0011520700000000, 0.0008451100000000, -0.0001430300000000 ] - [ 0.0034522500000000, 0.0191181400000000, -0.0073968700000000 ] - [ -0.0003200800000000, 0.0000455600000000, 0.0006485400000000 ] - [ 0.0002450800000000, -0.0012194600000000, -0.0006081900000000 ] - [ -0.0020868900000000, 0.0024844300000000, -0.0038929400000000 ] - [ 0.0033823800000000, -0.0023428300000000, 0.0022411200000000 ] - [ 0.0002550200000000, -0.0037828100000000, -0.0015773000000000 ] - [ -0.0013780000000000, -0.0001139000000000, 0.0010842200000000 ] - [ 0.0028339500000000, -0.0020542100000000, 0.0005314100000000 ] - [ 0.0628505000000000, -0.0108588200000000, -0.0288676900000000 ] - [ 0.0000871200000000, -0.0003375000000000, 0.0006599900000000 ] - [ 0.0008462400000000, -0.0010743200000000, 0.0001802500000000 ] - [ -0.0035263100000000, -0.0003664400000000, -0.0012409200000000 ] - [ 0.0019688700000000, -0.0024549300000000, -0.0064468200000000 ] - [ 0.0007840600000000, -0.0010997500000000, 0.0011703800000000 ] - [ 0.0002224100000000, -0.0001117000000000, 0.0014196400000000 ] - [ 0.0013847900000000, 0.0057924300000000, 0.0036613500000000 ] - [ -0.0101935700000000, 0.0015103100000000, -0.0127430100000000 ] - [ -0.0002512300000000, 0.0015259900000000, -0.0007307400000000 ] - [ -0.0003578800000000, -0.0001777400000000, -0.0002056800000000 ] - [ 0.0098946500000000, -0.0182232900000000, -0.0294721100000000 ] - [ 0.0069792500000000, -0.0017150000000000, 0.0026187500000000 ] - [ -0.0000881800000000, -0.0008845000000000, -0.0002427500000000 ] - [ -0.0005993300000000, -0.0003851600000000, 0.0002107700000000 ] - [ 0.0019790800000000, 0.0015655700000000, 0.0024606900000000 ] - [ -0.0003342300000000, -0.0004546500000000, 0.0015155600000000 ] - [ 0.0008830100000000, -0.0006006800000000, -0.0028004200000000 ] - [ -0.0003365400000000, -0.0001135300000000, -0.0018693800000000 ] - [ 0.0028353400000000, -0.0027365600000000, -0.0012206600000000 ] - [ 0.0118533700000000, 0.0014199900000000, 0.0044242300000000 ] - [ 0.0012489100000000, 0.0003986800000000, 0.0001963200000000 ] - [ -0.0003292900000000, -0.0030718200000000, 0.0008019900000000 ] - [ 0.0001003100000000, 0.0003286200000000, 0.0010552200000000 ] - [ 0.0255353500000000, -0.0258525900000000, 0.0083423700000000 ] - [ -0.0011453400000000, 0.0002954500000000, 0.0005854800000000 ] - [ -0.0010659100000000, -0.0003367800000000, 0.0006520500000000 ] - [ -0.0023325700000000, 0.0029251800000000, 0.0010227400000000 ] - [ 0.0144007100000000, -0.0017764700000000, 0.0036147300000000 ] - [ -0.0003789500000000, 0.0000299400000000, -0.0006528400000000 ] - [ -0.0013579400000000, 0.0001667500000000, -0.0006443400000000 ] - [ -0.0041966900000000, -0.0028349500000000, 0.0029945300000000 ] - [ -0.0006707700000000, 0.0029541800000000, 0.0024042300000000 ] - [ -0.0004833100000000, -0.0034053800000000, 0.0043082300000000 ] - [ 0.0045540700000000, 0.0019554800000000, -0.0012785900000000 ] - [ 0.0079425000000000, 0.0013300200000000, -0.0014705400000000 ]- atom: 26 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ 0.0100778500000000, -0.0173143000000000, -0.0063131400000000 ] - [ -0.0014554900000000, -0.0006015700000000, -0.0033632800000000 ] - [ 0.0015225100000000, -0.0030696700000000, -0.0001905500000000 ] - [ 0.0003667600000000, 0.0004657000000000, 0.0008831800000000 ] - [ -0.0029437000000000, 0.0068272200000000, 0.0049504500000000 ] - [ 0.0016383400000000, 0.0019890500000000, 0.0010510300000000 ] - [ -0.0035523200000000, -0.0011986000000000, -0.0010740500000000 ] - [ -0.0012981900000000, -0.0004051800000000, -0.0006121200000000 ] - [ 0.0165313900000000, -0.0026847300000000, 0.0106476900000000 ] - [ 0.0018430000000000, -0.0021098400000000, 0.0009638200000000 ] - [ 0.0014289200000000, -0.0011025000000000, 0.0010621700000000 ] - [ -0.0022391400000000, 0.0012057200000000, 0.0038625900000000 ] - [ -0.0953941500000000, 0.0307215100000000, 0.0146900600000000 ] - [ -0.0006086700000000, -0.0003233900000000, -0.0008533900000000 ] - [ -0.0007711000000000, 0.0002474800000000, -0.0006594000000000 ] - [ 0.0016514500000000, 0.0022214600000000, -0.0049886000000000 ] - [ 0.0110579500000000, -0.0019108600000000, 0.0004904700000000 ] - [ -0.0012532100000000, -0.0016928100000000, -0.0021339100000000 ] - [ -0.0016247200000000, 0.0006112900000000, 0.0010026700000000 ] - [ 0.0016894300000000, -0.0007635400000000, 0.0014151900000000 ] - [ -0.0666680600000000, -0.0053256600000000, 0.0262707600000000 ] - [ 0.0004829500000000, 0.0002434400000000, 0.0007702800000000 ] - [ 0.0013164700000000, -0.0011198300000000, 0.0003321700000000 ] - [ -0.0066247400000000, 0.0028082400000000, -0.0122242600000000 ] - [ -0.0002831200000000, 0.0004349100000000, 0.0000983200000000 ] - [ 0.3271984800000000, -0.0399101600000000, -0.0972695100000000 ] - [ -0.0002947000000000, 0.0003499900000000, -0.0001581500000000 ] - [ -0.0005903900000000, -0.0005989900000000, 0.0001116300000000 ] - [ -0.0005490300000000, -0.0007596500000000, 0.0052053000000000 ] - [ -0.0574380500000000, -0.0109117000000000, 0.0014283100000000 ] - [ 0.0010459300000000, -0.0002214900000000, 0.0009430400000000 ] - [ 0.0023237600000000, -0.0003045400000000, 0.0008798000000000 ] - [ -0.0027060900000000, -0.0190294400000000, 0.0074636000000000 ] - [ -0.0003307700000000, 0.0000251500000000, -0.0006710000000000 ] - [ -0.0008735400000000, 0.0011319800000000, 0.0005774700000000 ] - [ 0.0027053400000000, -0.0025674900000000, 0.0039416700000000 ] - [ -0.0033658300000000, 0.0035605800000000, -0.0028917800000000 ] - [ -0.0002096200000000, 0.0050359100000000, 0.0022505800000000 ] - [ 0.0013835900000000, -0.0011312200000000, -0.0004109300000000 ] - [ -0.0028408800000000, 0.0008091600000000, -0.0012156500000000 ] - [ -0.0638798800000000, 0.0112620900000000, 0.0289426600000000 ] - [ -0.0003083300000000, 0.0006488900000000, -0.0001174100000000 ] - [ -0.0010579300000000, 0.0007516300000000, 0.0003550100000000 ] - [ 0.0037398900000000, 0.0000496900000000, 0.0006990200000000 ] - [ -0.0016401700000000, 0.0022728800000000, 0.0054243600000000 ] - [ -0.0010918100000000, 0.0009070000000000, -0.0001054500000000 ] - [ -0.0005388300000000, 0.0002931900000000, -0.0003619300000000 ] - [ -0.0010681800000000, -0.0056264100000000, -0.0047218300000000 ] - [ 0.0112822300000000, -0.0009936500000000, 0.0118055400000000 ] - [ -0.0009580700000000, -0.0009529400000000, -0.0000151500000000 ] - [ -0.0006558900000000, -0.0002740400000000, 0.0005573300000000 ] - [ -0.0089439400000000, 0.0175437500000000, 0.0288482700000000 ] - [ -0.0068691800000000, 0.0016532100000000, -0.0028748000000000 ] - [ 0.0000168900000000, 0.0008738700000000, 0.0005238600000000 ] - [ 0.0005193600000000, 0.0003908100000000, 0.0000692600000000 ] - [ -0.0019194000000000, -0.0015691500000000, -0.0027533200000000 ] - [ -0.0003358700000000, 0.0001496600000000, -0.0007367000000000 ] - [ -0.0010200700000000, 0.0001253000000000, 0.0018429700000000 ] - [ 0.0009951600000000, 0.0004173800000000, 0.0010788200000000 ] - [ -0.0034767400000000, 0.0030173600000000, 0.0019993300000000 ] - [ -0.0118988400000000, -0.0009715200000000, -0.0044508900000000 ] - [ -0.0011165400000000, 0.0000066500000000, -0.0001194800000000 ] - [ 0.0004713800000000, 0.0026705100000000, -0.0007194400000000 ] - [ -0.0002274500000000, -0.0007228900000000, -0.0011261500000000 ] - [ -0.0254315900000000, 0.0258969300000000, -0.0091483600000000 ] - [ 0.0012683200000000, 0.0001456000000000, 0.0003097400000000 ] - [ 0.0011704000000000, -0.0001230700000000, 0.0002533200000000 ] - [ 0.0029694200000000, -0.0032042700000000, -0.0018097000000000 ] - [ -0.0151583500000000, 0.0019952000000000, -0.0037227000000000 ] - [ 0.0005691200000000, 0.0000514900000000, 0.0001298000000000 ] - [ 0.0015452100000000, -0.0002624400000000, 0.0001176100000000 ] - [ 0.0039709900000000, 0.0027667100000000, -0.0024965000000000 ] - [ 0.0000093500000000, -0.0035744300000000, -0.0026400200000000 ] - [ 0.0011555000000000, 0.0027611600000000, -0.0040172000000000 ] - [ -0.0038626400000000, -0.0013279400000000, 0.0015140100000000 ] - [ -0.0085721200000000, -0.0006798700000000, 0.0012036000000000 ]- atom: 26 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010632100000000, -0.0005235700000000, -0.0018599200000000 ] - [ -0.0000041100000000, -0.0002169400000000, 0.0003330100000000 ] - [ 0.0002959800000000, -0.0028678600000000, -0.0007837400000000 ] - [ -0.0006346800000000, -0.0000254400000000, -0.0013826300000000 ] - [ -0.0001207400000000, -0.0063389100000000, -0.0069284700000000 ] - [ 0.0010677200000000, 0.0027866800000000, 0.0006137100000000 ] - [ 0.0005174800000000, -0.0038985400000000, 0.0010574600000000 ] - [ -0.0005458000000000, -0.0032675500000000, -0.0000914600000000 ] - [ -0.0013766800000000, 0.0039144000000000, -0.0028936500000000 ] - [ -0.0001557300000000, -0.0028783300000000, 0.0005394600000000 ] - [ 0.0022291800000000, -0.0002775400000000, 0.0008499900000000 ] - [ 0.0002060600000000, -0.0005609700000000, -0.0039110500000000 ] - [ -0.0249855900000000, 0.0648061300000000, -0.0005855500000000 ] - [ -0.0007979800000000, -0.0032815500000000, -0.0015240300000000 ] - [ -0.0019177500000000, -0.0035902500000000, -0.0007050400000000 ] - [ 0.0017022000000000, 0.0019716800000000, 0.0000101500000000 ] - [ 0.0091462700000000, 0.0010284300000000, -0.0006187200000000 ] - [ 0.0014106600000000, -0.0015980800000000, -0.0013729500000000 ] - [ 0.0002675600000000, -0.0040965200000000, -0.0021239400000000 ] - [ 0.0010876700000000, 0.0022155500000000, -0.0004787100000000 ] - [ 0.0018801900000000, 0.0545191500000000, -0.0164693700000000 ] - [ 0.0003768800000000, -0.0026229200000000, 0.0005909800000000 ] - [ 0.0005478600000000, -0.0022461200000000, 0.0006924500000000 ] - [ -0.0040708000000000, 0.0055546200000000, -0.0067377800000000 ] - [ -0.0005146000000000, 0.0022464300000000, 0.0005622400000000 ] - [ 0.0425141300000000, -0.1513606400000000, 0.0179907600000000 ] - [ -0.0002355800000000, 0.0018632200000000, -0.0000682100000000 ] - [ 0.0000163300000000, 0.0009519900000000, -0.0001833300000000 ] - [ -0.0001796000000000, -0.0015302500000000, 0.0027905800000000 ] - [ 0.0187975800000000, -0.0058539900000000, -0.0019242400000000 ] - [ 0.0002282500000000, 0.0017469800000000, 0.0003444000000000 ] - [ 0.0015777500000000, 0.0044043700000000, -0.0008708000000000 ] - [ 0.0187363400000000, 0.0227287300000000, -0.0150737700000000 ] - [ 0.0012298400000000, 0.0023770900000000, 0.0006343300000000 ] - [ -0.0003783800000000, 0.0018691400000000, 0.0006110800000000 ] - [ 0.0016825500000000, -0.0029019600000000, -0.0015257700000000 ] - [ -0.0024508500000000, 0.0027410900000000, -0.0017004600000000 ] - [ -0.0017721000000000, 0.0014900500000000, 0.0015168300000000 ] - [ -0.0001150600000000, 0.0008681800000000, 0.0010375900000000 ] - [ -0.0006022400000000, -0.0010267300000000, -0.0005975400000000 ] - [ -0.0117751600000000, -0.0093268100000000, 0.0062332200000000 ] - [ 0.0007903000000000, 0.0020415600000000, 0.0000731900000000 ] - [ -0.0010063100000000, 0.0010658800000000, 0.0002359700000000 ] - [ 0.0008248800000000, -0.0012960900000000, 0.0012827200000000 ] - [ -0.0000177300000000, -0.0009123400000000, 0.0003081300000000 ] - [ -0.0001778200000000, 0.0013630000000000, 0.0003667300000000 ] - [ -0.0002834400000000, 0.0008582300000000, 0.0006664800000000 ] - [ 0.0037864900000000, 0.0034367300000000, 0.0042798400000000 ] - [ 0.0002096900000000, -0.0104900300000000, 0.0001764600000000 ] - [ -0.0009003700000000, -0.0009484200000000, -0.0008341400000000 ] - [ -0.0003887100000000, 0.0008217900000000, 0.0004183000000000 ] - [ -0.0144454900000000, 0.0018610900000000, 0.0215528300000000 ] - [ -0.0015299400000000, -0.0049486300000000, 0.0010851500000000 ] - [ -0.0005182500000000, 0.0023765200000000, 0.0005204200000000 ] - [ -0.0002644100000000, 0.0036019200000000, -0.0000925800000000 ] - [ -0.0006381100000000, -0.0026462300000000, -0.0012198000000000 ] - [ 0.0003574300000000, -0.0010181000000000, 0.0023814000000000 ] - [ -0.0011309800000000, -0.0019720700000000, -0.0009938300000000 ] - [ 0.0000881500000000, 0.0000105500000000, -0.0000236200000000 ] - [ -0.0023124900000000, 0.0019408300000000, 0.0014418100000000 ] - [ 0.0001961500000000, -0.0000782700000000, 0.0004456800000000 ] - [ 0.0000226300000000, 0.0020620400000000, -0.0006275500000000 ] - [ -0.0018646200000000, 0.0017008800000000, -0.0016295500000000 ] - [ 0.0007905200000000, -0.0005518400000000, 0.0009129300000000 ] - [ -0.0317294700000000, 0.0164615900000000, -0.0059605600000000 ] - [ -0.0012625700000000, 0.0035406300000000, 0.0027493400000000 ] - [ -0.0003310700000000, 0.0024096000000000, 0.0000636800000000 ] - [ -0.0009620700000000, 0.0037393500000000, 0.0018756100000000 ] - [ -0.0018178100000000, 0.0077665600000000, 0.0004853300000000 ] - [ -0.0000963400000000, -0.0018137200000000, -0.0003062800000000 ] - [ 0.0002671600000000, -0.0019271800000000, -0.0001684200000000 ] - [ -0.0016829800000000, 0.0028540900000000, 0.0005607400000000 ] - [ 0.0003115100000000, -0.0030251300000000, -0.0012330900000000 ] - [ -0.0010577200000000, -0.0005230200000000, 0.0018861900000000 ] - [ 0.0016076000000000, -0.0039834200000000, 0.0027256000000000 ] - [ 0.0012179300000000, 0.0064292200000000, 0.0005977600000000 ]- atom: 26 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013512500000000, -0.0001247600000000, 0.0014433300000000 ] - [ 0.0000493200000000, -0.0007087400000000, 0.0002196500000000 ] - [ -0.0003325100000000, 0.0019131300000000, 0.0002414700000000 ] - [ 0.0005865900000000, 0.0009763700000000, 0.0008192800000000 ] - [ 0.0001508600000000, 0.0072626400000000, 0.0074713300000000 ] - [ 0.0004846700000000, -0.0020844100000000, -0.0001884100000000 ] - [ -0.0020368400000000, 0.0045912200000000, -0.0014644800000000 ] - [ -0.0009923500000000, 0.0025549000000000, -0.0003299500000000 ] - [ 0.0029445400000000, -0.0046370400000000, 0.0033334800000000 ] - [ 0.0004346500000000, 0.0021581000000000, -0.0001050700000000 ] - [ -0.0019338000000000, 0.0010073400000000, -0.0004174800000000 ] - [ -0.0004950300000000, 0.0012643700000000, 0.0034986500000000 ] - [ 0.0271671900000000, -0.0651986000000000, 0.0012945500000000 ] - [ -0.0000088700000000, 0.0027936500000000, 0.0003892100000000 ] - [ 0.0011015800000000, 0.0040456800000000, -0.0004141800000000 ] - [ -0.0008713600000000, -0.0015461300000000, 0.0011848400000000 ] - [ -0.0090530800000000, -0.0008829500000000, 0.0010048000000000 ] - [ -0.0014522100000000, 0.0017637800000000, 0.0010135500000000 ] - [ -0.0003300100000000, 0.0039270400000000, 0.0017699200000000 ] - [ -0.0010087300000000, -0.0023518200000000, 0.0008170700000000 ] - [ -0.0032884800000000, -0.0535130700000000, 0.0159823900000000 ] - [ 0.0006649700000000, 0.0031978200000000, 0.0004610400000000 ] - [ 0.0004927900000000, 0.0016514100000000, 0.0003615800000000 ] - [ 0.0030210200000000, -0.0061131000000000, 0.0056518100000000 ] - [ -0.0004864800000000, -0.0017945900000000, -0.0001980000000000 ] - [ -0.0433555000000000, 0.1513214400000000, -0.0186076500000000 ] - [ -0.0004546700000000, -0.0013943900000000, 0.0000639200000000 ] - [ -0.0007026100000000, -0.0014132000000000, 0.0001724900000000 ] - [ 0.0008904800000000, 0.0010823700000000, -0.0027927500000000 ] - [ -0.0199709100000000, 0.0052768100000000, 0.0012110200000000 ] - [ 0.0009722500000000, -0.0022829100000000, 0.0003993900000000 ] - [ -0.0003670700000000, -0.0038308400000000, 0.0015971900000000 ] - [ -0.0184374100000000, -0.0229626500000000, 0.0153902800000000 ] - [ -0.0018414000000000, -0.0022788900000000, -0.0006361900000000 ] - [ -0.0002543100000000, -0.0019491700000000, -0.0006254300000000 ] - [ -0.0010487000000000, 0.0027960300000000, 0.0015255700000000 ] - [ 0.0024485900000000, -0.0014976400000000, 0.0010298200000000 ] - [ 0.0017592700000000, -0.0002636000000000, -0.0008415900000000 ] - [ 0.0001248200000000, -0.0021033100000000, -0.0003664200000000 ] - [ 0.0005974700000000, -0.0002359700000000, -0.0000722600000000 ] - [ 0.0120911500000000, 0.0095168600000000, -0.0068195400000000 ] - [ -0.0010146200000000, -0.0017107300000000, 0.0004582800000000 ] - [ 0.0007751500000000, -0.0013902700000000, 0.0002939100000000 ] - [ -0.0005861900000000, 0.0009817800000000, -0.0018089100000000 ] - [ 0.0003400200000000, 0.0007101500000000, -0.0013868100000000 ] - [ -0.0001394900000000, -0.0015485200000000, 0.0006904600000000 ] - [ -0.0000382700000000, -0.0006748200000000, 0.0003992000000000 ] - [ -0.0035359700000000, -0.0033019900000000, -0.0053857800000000 ] - [ 0.0008137000000000, 0.0109736700000000, -0.0008559000000000 ] - [ -0.0003151100000000, 0.0015021800000000, 0.0000849400000000 ] - [ -0.0006143000000000, -0.0012674600000000, -0.0000495500000000 ] - [ 0.0155133100000000, -0.0021938300000000, -0.0219954300000000 ] - [ 0.0016334500000000, 0.0049493000000000, -0.0013562800000000 ] - [ 0.0004243100000000, -0.0023861600000000, -0.0002477600000000 ] - [ 0.0001699400000000, -0.0035782000000000, 0.0003611100000000 ] - [ 0.0007251700000000, 0.0026550200000000, 0.0009480000000000 ] - [ -0.0010010500000000, 0.0007160700000000, -0.0015618200000000 ] - [ 0.0010059700000000, 0.0015030600000000, 0.0000614700000000 ] - [ 0.0005555100000000, 0.0002609600000000, -0.0007662600000000 ] - [ 0.0016544600000000, -0.0016478500000000, -0.0006457000000000 ] - [ -0.0003209000000000, 0.0004820800000000, -0.0005252800000000 ] - [ 0.0001023000000000, -0.0016318200000000, 0.0007086900000000 ] - [ 0.0019682400000000, -0.0021257800000000, 0.0016913600000000 ] - [ -0.0009261000000000, 0.0001415300000000, -0.0009979200000000 ] - [ 0.0320560500000000, -0.0161724700000000, 0.0051650300000000 ] - [ 0.0013501200000000, -0.0030643500000000, -0.0018185900000000 ] - [ 0.0004430900000000, -0.0028499200000000, 0.0008398100000000 ] - [ 0.0016096800000000, -0.0040026500000000, -0.0026692600000000 ] - [ 0.0016604000000000, -0.0077044800000000, 0.0000597500000000 ] - [ 0.0002894000000000, 0.0018881000000000, -0.0002198800000000 ] - [ -0.0000762200000000, 0.0018502700000000, -0.0003535400000000 ] - [ 0.0014834100000000, -0.0029527500000000, -0.0000415700000000 ] - [ -0.0009692800000000, 0.0023744200000000, 0.0009826800000000 ] - [ 0.0017020500000000, -0.0000871000000000, -0.0016287100000000 ] - [ -0.0009472900000000, 0.0045921800000000, -0.0024790300000000 ] - [ -0.0016995400000000, -0.0052227600000000, -0.0004189700000000 ]- atom: 26 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ 0.0073104200000000, -0.0115853100000000, -0.0050243700000000 ] - [ -0.0001706300000000, 0.0015135200000000, -0.0066716000000000 ] - [ 0.0008020100000000, -0.0018079100000000, 0.0001532200000000 ] - [ -0.0007111800000000, -0.0005370500000000, -0.0010030000000000 ] - [ -0.0008124800000000, 0.0032720400000000, 0.0128284200000000 ] - [ -0.0014755300000000, -0.0000507200000000, -0.0008257400000000 ] - [ -0.0010324600000000, 0.0012592600000000, -0.0000999000000000 ] - [ -0.0010706600000000, -0.0002783900000000, -0.0006131200000000 ] - [ 0.0092143500000000, -0.0024401000000000, 0.0059802900000000 ] - [ 0.0009018400000000, -0.0007210700000000, 0.0009455900000000 ] - [ -0.0002023600000000, 0.0009018300000000, -0.0005769500000000 ] - [ -0.0022897000000000, -0.0013831100000000, 0.0000701400000000 ] - [ -0.0486860900000000, 0.0148474400000000, 0.0573699700000000 ] - [ -0.0008004400000000, -0.0008639300000000, -0.0017762500000000 ] - [ -0.0000253500000000, 0.0005213600000000, 0.0002536800000000 ] - [ -0.0010746800000000, 0.0099624700000000, -0.0169488100000000 ] - [ 0.0026210300000000, -0.0014596700000000, 0.0012411400000000 ] - [ 0.0004316400000000, -0.0008589200000000, -0.0023838600000000 ] - [ -0.0007002800000000, 0.0001341400000000, 0.0016862200000000 ] - [ -0.0020290800000000, -0.0003010700000000, -0.0020256800000000 ] - [ -0.0496892200000000, -0.0210904300000000, 0.0820006700000000 ] - [ 0.0005117500000000, -0.0004597900000000, 0.0008090400000000 ] - [ 0.0005524800000000, -0.0006976600000000, 0.0001397800000000 ] - [ -0.0036262300000000, 0.0008630300000000, -0.0186966600000000 ] - [ -0.0004638100000000, 0.0001505600000000, -0.0006019200000000 ] - [ 0.2142614200000000, 0.0038731300000000, -0.2512513400000000 ] - [ -0.0001774700000000, 0.0003372500000000, 0.0002545400000000 ] - [ -0.0005391300000000, -0.0005318600000000, -0.0001718600000000 ] - [ -0.0048780000000000, -0.0030369300000000, 0.0108053900000000 ] - [ -0.0334186300000000, -0.0060562800000000, -0.0079459100000000 ] - [ 0.0007573100000000, -0.0000024400000000, 0.0012984200000000 ] - [ 0.0006113600000000, -0.0006311200000000, -0.0006288900000000 ] - [ -0.0092038900000000, -0.0232251600000000, 0.0018086800000000 ] - [ 0.0006025000000000, 0.0008641700000000, 0.0001007100000000 ] - [ -0.0006819700000000, 0.0005357500000000, 0.0001021600000000 ] - [ 0.0000126700000000, -0.0037487200000000, 0.0089498400000000 ] - [ -0.0008672600000000, 0.0015214200000000, -0.0012585400000000 ] - [ -0.0010662900000000, 0.0038631000000000, 0.0015235300000000 ] - [ 0.0007083800000000, 0.0002896800000000, -0.0000560700000000 ] - [ 0.0011262700000000, -0.0010132300000000, 0.0009425300000000 ] - [ -0.0453514300000000, 0.0078193700000000, 0.0108147600000000 ] - [ -0.0001356900000000, 0.0005202600000000, 0.0001485600000000 ] - [ -0.0000395100000000, -0.0002204900000000, 0.0003069600000000 ] - [ 0.0024687600000000, 0.0016073400000000, 0.0028372100000000 ] - [ -0.0011219300000000, 0.0014053000000000, 0.0051677500000000 ] - [ -0.0006446400000000, 0.0004460500000000, -0.0002701700000000 ] - [ 0.0000882000000000, 0.0004382500000000, 0.0015637800000000 ] - [ 0.0021163300000000, 0.0033784100000000, -0.0041519000000000 ] - [ -0.0036257100000000, -0.0072475500000000, 0.0676206100000000 ] - [ 0.0015015900000000, -0.0018928200000000, 0.0025065700000000 ] - [ -0.0004827100000000, -0.0003745700000000, 0.0011453700000000 ] - [ -0.0281574600000000, 0.0281498600000000, 0.0367288000000000 ] - [ -0.0037967400000000, 0.0011880700000000, -0.0019670500000000 ] - [ -0.0002553700000000, 0.0005695400000000, 0.0005023800000000 ] - [ 0.0001251300000000, -0.0004977000000000, -0.0000203400000000 ] - [ 0.0014048900000000, 0.0003557900000000, 0.0011405500000000 ] - [ 0.0009232400000000, 0.0005645300000000, 0.0015471100000000 ] - [ 0.0013739200000000, 0.0014295100000000, 0.0059701000000000 ] - [ -0.0001428900000000, -0.0009791400000000, 0.0019407100000000 ] - [ -0.0013911100000000, 0.0013152000000000, -0.0003145800000000 ] - [ -0.0077121200000000, 0.0000478000000000, -0.0028137700000000 ] - [ -0.0006624100000000, -0.0001831800000000, 0.0002596600000000 ] - [ 0.0009282200000000, -0.0011971500000000, -0.0000435900000000 ] - [ 0.0013826200000000, -0.0003165000000000, 0.0003888700000000 ] - [ 0.0017102100000000, 0.0025435000000000, -0.0092422700000000 ] - [ -0.0002055200000000, 0.0015036000000000, 0.0015951900000000 ] - [ 0.0004930900000000, 0.0000734800000000, -0.0001193500000000 ] - [ 0.0016710300000000, -0.0026717700000000, -0.0034103700000000 ] - [ 0.0003969900000000, -0.0005499500000000, 0.0098065300000000 ] - [ -0.0000440900000000, -0.0002195400000000, -0.0007612100000000 ] - [ 0.0008095400000000, -0.0003217200000000, 0.0006080800000000 ] - [ 0.0037649200000000, 0.0017009100000000, -0.0032145900000000 ] - [ 0.0011427400000000, -0.0046631900000000, -0.0030841800000000 ] - [ 0.0026228100000000, 0.0023517700000000, -0.0029938800000000 ] - [ -0.0024192600000000, 0.0015541000000000, 0.0005778300000000 ] - [ -0.0034682100000000, 0.0004433600000000, 0.0085263900000000 ]- atom: 26 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ -0.0075648000000000, 0.0108219500000000, 0.0045900500000000 ] - [ 0.0002210500000000, -0.0024836200000000, 0.0072130300000000 ] - [ -0.0008350900000000, 0.0008490100000000, -0.0006951400000000 ] - [ 0.0006734800000000, 0.0014761200000000, 0.0004637400000000 ] - [ 0.0008395600000000, -0.0023450400000000, -0.0122722700000000 ] - [ 0.0029959900000000, 0.0007548800000000, 0.0012413300000000 ] - [ -0.0005057500000000, -0.0005349200000000, -0.0003230700000000 ] - [ -0.0004659300000000, -0.0004421300000000, 0.0001934500000000 ] - [ -0.0075829600000000, 0.0017409900000000, -0.0054917100000000 ] - [ -0.0006157600000000, -0.0000083700000000, -0.0005116500000000 ] - [ 0.0004686500000000, -0.0001865600000000, 0.0009993500000000 ] - [ 0.0020208400000000, 0.0021022300000000, -0.0005153100000000 ] - [ 0.0525453700000000, -0.0168025600000000, -0.0566966800000000 ] - [ -0.0000035200000000, 0.0003850000000000, 0.0006533400000000 ] - [ -0.0007699200000000, -0.0000396600000000, -0.0013781900000000 ] - [ 0.0018652700000000, -0.0094372900000000, 0.0180522700000000 ] - [ -0.0024659200000000, 0.0016095800000000, -0.0008972500000000 ] - [ -0.0005010700000000, 0.0010034900000000, 0.0020336900000000 ] - [ 0.0006373700000000, -0.0002922800000000, -0.0020452100000000 ] - [ 0.0020653000000000, 0.0001365900000000, 0.0023739000000000 ] - [ 0.0428332000000000, 0.0188486500000000, -0.0763898600000000 ] - [ 0.0005340900000000, 0.0010449700000000, 0.0002491300000000 ] - [ 0.0004931300000000, 0.0001053900000000, 0.0009108000000000 ] - [ 0.0025967300000000, -0.0014374500000000, 0.0176211700000000 ] - [ -0.0005500000000000, 0.0003028900000000, 0.0009608400000000 ] - [ -0.2102709500000000, 0.0014401500000000, 0.2438304200000000 ] - [ -0.0005089500000000, 0.0001411200000000, -0.0002553000000000 ] - [ -0.0001530400000000, 0.0000553100000000, 0.0001749200000000 ] - [ 0.0055481600000000, 0.0025398000000000, -0.0107881400000000 ] - [ 0.0322513900000000, 0.0055142900000000, 0.0073779000000000 ] - [ 0.0004180400000000, -0.0005624200000000, -0.0005801900000000 ] - [ 0.0005650800000000, 0.0011801000000000, 0.0013576900000000 ] - [ 0.0098368800000000, 0.0231742300000000, -0.0018770400000000 ] - [ -0.0012283600000000, -0.0007766600000000, -0.0001208500000000 ] - [ 0.0000540200000000, -0.0006146700000000, -0.0001151200000000 ] - [ 0.0006310100000000, 0.0036835100000000, -0.0090133100000000 ] - [ 0.0008346000000000, -0.0002534000000000, 0.0005731500000000 ] - [ 0.0010773600000000, -0.0025969400000000, -0.0008528200000000 ] - [ -0.0007036600000000, -0.0015388600000000, 0.0007318400000000 ] - [ -0.0011233000000000, -0.0002294000000000, -0.0016117100000000 ] - [ 0.0448646800000000, -0.0075155800000000, -0.0112630300000000 ] - [ -0.0000795500000000, -0.0001925300000000, 0.0003885900000000 ] - [ -0.0001732700000000, -0.0001023100000000, 0.0002332500000000 ] - [ -0.0022614300000000, -0.0019341400000000, -0.0033632400000000 ] - [ 0.0014271700000000, -0.0015839000000000, -0.0062415600000000 ] - [ 0.0003259000000000, -0.0006229300000000, 0.0013333600000000 ] - [ -0.0004009500000000, -0.0002505200000000, -0.0004912700000000 ] - [ -0.0018009800000000, -0.0031732800000000, 0.0030956500000000 ] - [ 0.0044508200000000, 0.0075568800000000, -0.0666083400000000 ] - [ -0.0026514800000000, 0.0024314500000000, -0.0032161400000000 ] - [ -0.0005295800000000, -0.0000776100000000, -0.0007827300000000 ] - [ 0.0296900100000000, -0.0291618700000000, -0.0375084900000000 ] - [ 0.0038436900000000, -0.0011983000000000, 0.0016769300000000 ] - [ 0.0001753800000000, -0.0005685400000000, -0.0002241000000000 ] - [ -0.0002031900000000, 0.0004966100000000, 0.0003005700000000 ] - [ -0.0013058000000000, -0.0003402500000000, -0.0014018900000000 ] - [ -0.0015701700000000, -0.0008644400000000, -0.0007606600000000 ] - [ -0.0014550300000000, -0.0018656700000000, -0.0068184800000000 ] - [ 0.0007968000000000, 0.0012936400000000, -0.0027374100000000 ] - [ 0.0007249400000000, -0.0010014500000000, 0.0011301600000000 ] - [ 0.0075443100000000, 0.0003486800000000, 0.0027205900000000 ] - [ 0.0007801200000000, 0.0006000400000000, -0.0001867500000000 ] - [ -0.0007909100000000, 0.0007899400000000, 0.0001292400000000 ] - [ -0.0015025100000000, -0.0000767500000000, -0.0004566600000000 ] - [ -0.0020835600000000, -0.0019127200000000, 0.0083197800000000 ] - [ 0.0003243800000000, -0.0010506300000000, -0.0006961700000000 ] - [ -0.0003837300000000, -0.0005327700000000, 0.0010255300000000 ] - [ -0.0010190800000000, 0.0023780100000000, 0.0026011500000000 ] - [ -0.0006825700000000, 0.0006241100000000, -0.0092668300000000 ] - [ 0.0002369100000000, 0.0003007000000000, 0.0002386800000000 ] - [ -0.0006128600000000, 0.0002369400000000, -0.0011261600000000 ] - [ -0.0039332900000000, -0.0017594200000000, 0.0037370100000000 ] - [ -0.0018039600000000, 0.0040496500000000, 0.0028212600000000 ] - [ -0.0019707100000000, -0.0029834600000000, 0.0032214300000000 ] - [ 0.0030640600000000, -0.0009452500000000, -0.0003087600000000 ] - [ 0.0028078500000000, 0.0002796700000000, -0.0086857100000000 ]- atom: 30 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ -0.0200726400000000, 0.0053976000000000, -0.0095858600000000 ] - [ -0.0014354800000000, -0.0003334500000000, -0.0058241400000000 ] - [ -0.0004360100000000, 0.0003645100000000, 0.0006402200000000 ] - [ 0.0011415600000000, 0.0009001800000000, -0.0006630700000000 ] - [ -0.0013520800000000, -0.0012827300000000, -0.0002937400000000 ] - [ 0.0015935300000000, 0.0010106100000000, 0.0006420400000000 ] - [ -0.0032520200000000, 0.0002900600000000, -0.0011389500000000 ] - [ -0.0019653400000000, -0.0009591200000000, -0.0007669400000000 ] - [ 0.2006742600000000, -0.0298171600000000, 0.0753389100000000 ] - [ -0.0009969100000000, 0.0008034100000000, -0.0003872400000000 ] - [ -0.0021261000000000, -0.0007104300000000, 0.0003355200000000 ] - [ -0.0013675700000000, -0.0004256100000000, -0.0010629800000000 ] - [ 0.0266619700000000, -0.0188722800000000, -0.0012976000000000 ] - [ 0.0001066100000000, -0.0001392500000000, -0.0001436900000000 ] - [ 0.0025237700000000, 0.0009334100000000, -0.0002729700000000 ] - [ 0.0016478300000000, 0.0004325700000000, 0.0029867300000000 ] - [ 0.0193678100000000, 0.0137776300000000, 0.0019876300000000 ] - [ -0.0017975800000000, -0.0016792700000000, -0.0023599500000000 ] - [ -0.0000701900000000, -0.0008452300000000, -0.0005334800000000 ] - [ 0.0005965400000000, 0.0012021300000000, 0.0022859800000000 ] - [ -0.0118946300000000, -0.0016370800000000, 0.0127610100000000 ] - [ 0.0016535600000000, -0.0000735400000000, 0.0009505100000000 ] - [ 0.0012649500000000, -0.0007164000000000, 0.0014614900000000 ] - [ -0.0041663200000000, 0.0021654500000000, -0.0091779600000000 ] - [ -0.0013555800000000, 0.0003414600000000, -0.0003880400000000 ] - [ 0.0573271800000000, 0.0194202300000000, -0.0124830900000000 ] - [ -0.0008021300000000, 0.0006216100000000, 0.0000025200000000 ] - [ -0.0020948100000000, 0.0007176200000000, -0.0006648400000000 ] - [ 0.0007010600000000, 0.0000486300000000, 0.0023863600000000 ] - [ -0.3522985500000000, 0.0049285000000000, -0.1203475500000000 ] - [ 0.0012556000000000, 0.0000462500000000, 0.0006430300000000 ] - [ 0.0014405000000000, -0.0026494100000000, 0.0011865600000000 ] - [ 0.0033518100000000, 0.0029515400000000, -0.0016596200000000 ] - [ -0.0023735000000000, 0.0001916800000000, 0.0001838200000000 ] - [ -0.0004192000000000, -0.0001273000000000, -0.0009342300000000 ] - [ 0.0014182300000000, -0.0023375200000000, 0.0052728900000000 ] - [ -0.0024954100000000, -0.0033037700000000, 0.0005745800000000 ] - [ 0.0064436500000000, 0.0034748800000000, 0.0029176400000000 ] - [ 0.0005056700000000, 0.0000303900000000, 0.0007482600000000 ] - [ 0.0015360700000000, -0.0004290300000000, -0.0024577800000000 ] - [ 0.0130469000000000, -0.0052400800000000, -0.0021818700000000 ] - [ -0.0006443700000000, -0.0003484800000000, 0.0007194200000000 ] - [ 0.0002092700000000, 0.0005448500000000, -0.0006996500000000 ] - [ 0.0022735600000000, 0.0002654100000000, 0.0023553400000000 ] - [ 0.0040197500000000, -0.0007842900000000, 0.0066457400000000 ] - [ 0.0000472800000000, 0.0002757700000000, 0.0001436300000000 ] - [ 0.0000694200000000, 0.0002689800000000, 0.0002331200000000 ] - [ 0.0016720200000000, 0.0009648000000000, 0.0001323300000000 ] - [ 0.0017867200000000, 0.0005937300000000, -0.0043731100000000 ] - [ -0.0013843700000000, 0.0003669400000000, -0.0010405300000000 ] - [ -0.0009849000000000, -0.0006050700000000, -0.0002665000000000 ] - [ 0.0045592300000000, 0.0165340100000000, 0.0168487300000000 ] - [ 0.0206398200000000, -0.0390301300000000, 0.0237565900000000 ] - [ 0.0007716800000000, 0.0007953400000000, 0.0009771000000000 ] - [ 0.0007606500000000, -0.0001053300000000, 0.0006051200000000 ] - [ 0.0001944000000000, -0.0006837100000000, -0.0002693600000000 ] - [ -0.0015190200000000, -0.0005578100000000, -0.0010236600000000 ] - [ -0.0013345500000000, -0.0012790400000000, -0.0022869200000000 ] - [ 0.0007101500000000, 0.0001625400000000, 0.0011813700000000 ] - [ -0.0029978600000000, -0.0025878600000000, -0.0015752500000000 ] - [ 0.0496993600000000, 0.0179316300000000, 0.0248162500000000 ] - [ 0.0008131000000000, -0.0001350800000000, 0.0004443900000000 ] - [ 0.0022017500000000, -0.0000517900000000, 0.0004490900000000 ] - [ 0.0003638200000000, -0.0000660100000000, 0.0004084300000000 ] - [ -0.0091958300000000, 0.0173615900000000, -0.0069062800000000 ] - [ 0.0015040300000000, -0.0005478600000000, -0.0002186300000000 ] - [ -0.0006636000000000, 0.0000397600000000, 0.0003862700000000 ] - [ 0.0004058600000000, 0.0006569100000000, -0.0001484400000000 ] - [ -0.0070848200000000, 0.0015731500000000, -0.0018777100000000 ] - [ -0.0003271000000000, -0.0004955200000000, -0.0006534000000000 ] - [ -0.0001669800000000, -0.0069825500000000, -0.0005379500000000 ] - [ -0.0052485900000000, 0.0022503600000000, -0.0051879700000000 ] - [ 0.0014772200000000, -0.0028249500000000, -0.0006975100000000 ] - [ 0.0066489500000000, 0.0016971200000000, 0.0003104000000000 ] - [ 0.0008494300000000, -0.0015735500000000, 0.0014741200000000 ] - [ -0.0016125200000000, 0.0079044200000000, 0.0071953100000000 ]- atom: 30 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ 0.0196752800000000, -0.0060516900000000, 0.0090968600000000 ] - [ 0.0014535100000000, -0.0006272600000000, 0.0063193700000000 ] - [ 0.0004036700000000, -0.0013119200000000, -0.0011692700000000 ] - [ -0.0011645000000000, 0.0000474200000000, 0.0001331200000000 ] - [ 0.0013742300000000, 0.0022390400000000, 0.0008394400000000 ] - [ -0.0000410000000000, -0.0002918600000000, -0.0002138200000000 ] - [ 0.0016882300000000, 0.0004121700000000, 0.0007111000000000 ] - [ 0.0004154300000000, 0.0002339600000000, 0.0003400800000000 ] - [ -0.1863845000000000, 0.0267025700000000, -0.0679783300000000 ] - [ 0.0012757100000000, -0.0015166300000000, 0.0008169700000000 ] - [ 0.0023987700000000, 0.0014170900000000, 0.0001065100000000 ] - [ 0.0010813200000000, 0.0011391100000000, 0.0006387700000000 ] - [ -0.0278352200000000, 0.0161681300000000, 0.0021067500000000 ] - [ -0.0009149800000000, -0.0003426600000000, -0.0009923500000000 ] - [ -0.0033247900000000, -0.0004474900000000, -0.0008493300000000 ] - [ -0.0008531900000000, 0.0000386100000000, -0.0018798300000000 ] - [ -0.0191145900000000, -0.0135686100000000, -0.0016012400000000 ] - [ 0.0017244400000000, 0.0018180900000000, 0.0019751200000000 ] - [ -0.0000008200000000, 0.0006806100000000, 0.0001770500000000 ] - [ -0.0005055000000000, -0.0013525000000000, -0.0019111300000000 ] - [ 0.0107730000000000, 0.0022326200000000, -0.0138285100000000 ] - [ -0.0005984600000000, 0.0006682100000000, 0.0001094100000000 ] - [ -0.0001972100000000, 0.0001253800000000, -0.0004044800000000 ] - [ 0.0030935400000000, -0.0027172100000000, 0.0080513200000000 ] - [ 0.0003430000000000, 0.0001083900000000, 0.0007447300000000 ] - [ -0.0576860200000000, -0.0193710200000000, 0.0125806300000000 ] - [ 0.0001176200000000, -0.0001398700000000, 0.0000020200000000 ] - [ 0.0013883100000000, -0.0012092000000000, 0.0006662900000000 ] - [ -0.0000047800000000, -0.0005241100000000, -0.0023653900000000 ] - [ 0.3402806900000000, -0.0006226100000000, 0.1118538600000000 ] - [ -0.0000685500000000, -0.0006057200000000, 0.0000850400000000 ] - [ -0.0002295000000000, 0.0032072600000000, -0.0004532100000000 ] - [ -0.0027021700000000, -0.0028943900000000, 0.0016868200000000 ] - [ 0.0017330000000000, -0.0001212300000000, -0.0002174400000000 ] - [ -0.0002150600000000, 0.0000437300000000, 0.0009090000000000 ] - [ -0.0007756200000000, 0.0022418300000000, -0.0052376500000000 ] - [ 0.0024593800000000, 0.0045209200000000, -0.0012424400000000 ] - [ -0.0063716100000000, -0.0021910600000000, -0.0022139700000000 ] - [ -0.0004909300000000, -0.0012756400000000, -0.0000730400000000 ] - [ -0.0015469100000000, -0.0008141000000000, 0.0017585400000000 ] - [ -0.0127963100000000, 0.0055352100000000, 0.0016568100000000 ] - [ 0.0004177800000000, 0.0006648400000000, -0.0001760800000000 ] - [ -0.0004333300000000, -0.0008572700000000, 0.0012281800000000 ] - [ -0.0020309100000000, -0.0005857700000000, -0.0028674300000000 ] - [ -0.0036739900000000, 0.0005873700000000, -0.0076381900000000 ] - [ -0.0003652700000000, -0.0004528100000000, 0.0009111400000000 ] - [ -0.0003898600000000, -0.0000861500000000, 0.0008192200000000 ] - [ -0.0013463200000000, -0.0007862600000000, -0.0011995600000000 ] - [ -0.0007527800000000, -0.0001469800000000, 0.0040325400000000 ] - [ 0.0001959500000000, 0.0001900700000000, 0.0003095700000000 ] - [ -0.0000347800000000, 0.0001398300000000, 0.0006365000000000 ] - [ -0.0034050400000000, -0.0169844000000000, -0.0171256500000000 ] - [ -0.0204441000000000, 0.0385283700000000, -0.0236623300000000 ] - [ -0.0008437500000000, -0.0007911200000000, -0.0006892900000000 ] - [ -0.0008226800000000, 0.0001133600000000, -0.0003210900000000 ] - [ -0.0001233100000000, 0.0006866000000000, -0.0000166400000000 ] - [ 0.0008651500000000, 0.0002510900000000, 0.0018007300000000 ] - [ 0.0012076600000000, 0.0008304400000000, 0.0014051700000000 ] - [ -0.0000452100000000, 0.0001383600000000, -0.0019493600000000 ] - [ 0.0023235000000000, 0.0028656000000000, 0.0023610600000000 ] - [ -0.0490114300000000, -0.0171679000000000, -0.0243397300000000 ] - [ -0.0006911100000000, 0.0005465800000000, -0.0003680300000000 ] - [ -0.0020644500000000, -0.0003311400000000, -0.0003789500000000 ] - [ -0.0004871100000000, -0.0003209100000000, -0.0004796800000000 ] - [ 0.0091723600000000, -0.0166060500000000, 0.0058909700000000 ] - [ -0.0013784000000000, 0.0010164200000000, 0.0011350500000000 ] - [ 0.0007778400000000, -0.0004933300000000, 0.0005175200000000 ] - [ 0.0002520800000000, -0.0009471800000000, -0.0006505600000000 ] - [ 0.0068700000000000, -0.0014837100000000, 0.0024288500000000 ] - [ 0.0005204900000000, 0.0005719200000000, 0.0001311400000000 ] - [ 0.0003819700000000, 0.0068335500000000, 0.0000239100000000 ] - [ 0.0050330800000000, -0.0023116300000000, 0.0056765100000000 ] - [ -0.0021271100000000, 0.0021836700000000, 0.0004365000000000 ] - [ -0.0059857100000000, -0.0023329000000000, -0.0000578300000000 ] - [ -0.0002000900000000, 0.0021729100000000, -0.0012051000000000 ] - [ 0.0007819400000000, -0.0072190700000000, -0.0073532400000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0067460200000000, 0.0052067400000000, -0.0040493300000000 ] - [ 0.0005876800000000, 0.0013483400000000, -0.0005127200000000 ] - [ 0.0013200500000000, -0.0050559500000000, -0.0011609000000000 ] - [ -0.0001529700000000, 0.0007256000000000, -0.0022143200000000 ] - [ -0.0008004100000000, -0.0006335100000000, 0.0000981800000000 ] - [ 0.0011674200000000, 0.0017640900000000, 0.0008473700000000 ] - [ 0.0021020700000000, -0.0009249900000000, 0.0013620000000000 ] - [ -0.0003933700000000, -0.0028903300000000, -0.0002210700000000 ] - [ -0.0236054500000000, 0.0752481100000000, -0.0153115800000000 ] - [ 0.0012592300000000, -0.0046192900000000, 0.0009193600000000 ] - [ -0.0003584500000000, -0.0003662000000000, 0.0002572600000000 ] - [ -0.0010939800000000, -0.0011378600000000, -0.0004852900000000 ] - [ -0.0178259000000000, 0.0375708700000000, -0.0090710500000000 ] - [ -0.0003444600000000, -0.0028627400000000, 0.0002557900000000 ] - [ 0.0005289000000000, -0.0046963400000000, -0.0012457600000000 ] - [ 0.0018473500000000, 0.0031964800000000, 0.0007628600000000 ] - [ 0.0074508900000000, -0.0096462100000000, -0.0005414600000000 ] - [ 0.0005992600000000, -0.0016814800000000, -0.0006535200000000 ] - [ 0.0001079300000000, -0.0033881800000000, -0.0007986900000000 ] - [ -0.0000438000000000, 0.0034398700000000, 0.0003045400000000 ] - [ -0.0026029300000000, 0.0018797900000000, 0.0021691700000000 ] - [ 0.0003263600000000, -0.0033193000000000, 0.0004622200000000 ] - [ -0.0011609600000000, -0.0036027700000000, 0.0016865300000000 ] - [ -0.0033621400000000, 0.0070047600000000, -0.0087031200000000 ] - [ -0.0007698200000000, 0.0027744300000000, 0.0010242600000000 ] - [ 0.0111605000000000, -0.0053119900000000, -0.0019282000000000 ] - [ -0.0002794700000000, 0.0022438800000000, -0.0002735100000000 ] - [ 0.0002395400000000, 0.0039045200000000, -0.0007475400000000 ] - [ -0.0008952800000000, -0.0014543500000000, 0.0018288600000000 ] - [ 0.0038025800000000, -0.1689932700000000, 0.0290851800000000 ] - [ 0.0002636700000000, 0.0015428400000000, 0.0002465900000000 ] - [ -0.0023492000000000, 0.0038485800000000, -0.0005897100000000 ] - [ 0.0010282500000000, -0.0005812400000000, -0.0001137900000000 ] - [ -0.0005139200000000, 0.0027838800000000, 0.0019032300000000 ] - [ -0.0002108100000000, 0.0034079500000000, 0.0009937700000000 ] - [ 0.0001265900000000, -0.0042672100000000, 0.0009937700000000 ] - [ -0.0022124200000000, 0.0050496400000000, -0.0025207700000000 ] - [ 0.0014881000000000, 0.0013043400000000, 0.0014245300000000 ] - [ 0.0002699200000000, 0.0010764300000000, 0.0002900400000000 ] - [ 0.0015960600000000, -0.0016044700000000, -0.0013491400000000 ] - [ 0.0030546500000000, -0.0039779700000000, -0.0008050100000000 ] - [ 0.0008347100000000, 0.0027807000000000, -0.0000113600000000 ] - [ 0.0001998700000000, 0.0009617400000000, -0.0001078100000000 ] - [ 0.0024143400000000, -0.0006749200000000, 0.0015393100000000 ] - [ 0.0006915700000000, -0.0023711700000000, 0.0010334900000000 ] - [ -0.0007221700000000, 0.0023838300000000, 0.0003196600000000 ] - [ 0.0001533900000000, 0.0006833500000000, 0.0010483400000000 ] - [ 0.0004106600000000, 0.0002568800000000, -0.0002752500000000 ] - [ 0.0002679500000000, -0.0019378000000000, -0.0007187700000000 ] - [ -0.0006755400000000, -0.0007386300000000, -0.0010126300000000 ] - [ 0.0001381000000000, 0.0021175100000000, -0.0010245400000000 ] - [ 0.0137491700000000, 0.0121097200000000, 0.0216748300000000 ] - [ -0.0305099800000000, 0.0134089600000000, -0.0188552400000000 ] - [ -0.0001270800000000, 0.0021309000000000, 0.0005589900000000 ] - [ -0.0005849200000000, 0.0026626100000000, -0.0004956600000000 ] - [ 0.0004788000000000, -0.0022453700000000, -0.0002687700000000 ] - [ -0.0005469600000000, -0.0013697900000000, 0.0017903000000000 ] - [ -0.0005120100000000, -0.0035364200000000, -0.0016598100000000 ] - [ -0.0010371000000000, -0.0004625700000000, -0.0013377700000000 ] - [ -0.0026162900000000, 0.0041415800000000, 0.0026288900000000 ] - [ 0.0297959000000000, -0.0053313500000000, 0.0144943300000000 ] - [ -0.0010055300000000, 0.0021467500000000, -0.0004445400000000 ] - [ -0.0001976400000000, -0.0004774400000000, -0.0001876100000000 ] - [ 0.0003740100000000, -0.0000317900000000, -0.0000878900000000 ] - [ 0.0100346900000000, 0.0383362800000000, -0.0140701100000000 ] - [ -0.0001112400000000, 0.0020678000000000, 0.0013066700000000 ] - [ -0.0005029100000000, 0.0026920900000000, -0.0001965000000000 ] - [ 0.0007486400000000, 0.0015915300000000, 0.0003590300000000 ] - [ -0.0015250600000000, 0.0030972100000000, -0.0002321900000000 ] - [ -0.0001757800000000, -0.0019759400000000, -0.0000715000000000 ] - [ -0.0017980300000000, -0.0045380800000000, -0.0013533200000000 ] - [ 0.0021288600000000, 0.0007856800000000, 0.0024666800000000 ] - [ 0.0004346300000000, -0.0039947400000000, -0.0019505200000000 ] - [ 0.0014433700000000, 0.0035555300000000, 0.0030323000000000 ] - [ -0.0015367600000000, -0.0043623000000000, 0.0027892600000000 ] - [ 0.0052811000000000, 0.0018321800000000, -0.0042993000000000 ]- atom: 30 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0065954100000000, -0.0059449100000000, 0.0036963000000000 ] - [ -0.0005341700000000, -0.0022739300000000, 0.0010872000000000 ] - [ -0.0013524600000000, 0.0040941300000000, 0.0006153200000000 ] - [ 0.0001154800000000, 0.0002372600000000, 0.0016679900000000 ] - [ 0.0008447300000000, 0.0015677600000000, 0.0004406300000000 ] - [ 0.0003693700000000, -0.0010584300000000, -0.0004285300000000 ] - [ -0.0036174200000000, 0.0016426100000000, -0.0017731300000000 ] - [ -0.0011389800000000, 0.0021740300000000, -0.0001962900000000 ] - [ 0.0240716100000000, -0.0753751900000000, 0.0153089000000000 ] - [ -0.0009776400000000, 0.0038929100000000, -0.0004874800000000 ] - [ 0.0006413900000000, 0.0010935100000000, 0.0001743000000000 ] - [ 0.0008196600000000, 0.0018482100000000, 0.0000542900000000 ] - [ 0.0163635800000000, -0.0407082400000000, 0.0099264100000000 ] - [ -0.0004549600000000, 0.0023838200000000, -0.0013704100000000 ] - [ -0.0013221900000000, 0.0051497000000000, 0.0001210400000000 ] - [ -0.0010476600000000, -0.0027264600000000, 0.0003642600000000 ] - [ -0.0074844600000000, 0.0096772100000000, 0.0009040600000000 ] - [ -0.0006584100000000, 0.0018508300000000, 0.0003211800000000 ] - [ -0.0001696800000000, 0.0032206200000000, 0.0004455900000000 ] - [ 0.0001060400000000, -0.0035977600000000, 0.0000478500000000 ] - [ 0.0015745300000000, -0.0013074900000000, -0.0032056900000000 ] - [ 0.0007129600000000, 0.0039062200000000, 0.0005873100000000 ] - [ 0.0021863900000000, 0.0030014100000000, -0.0006241200000000 ] - [ 0.0023121200000000, -0.0075920700000000, 0.0076558600000000 ] - [ -0.0002426200000000, -0.0023201300000000, -0.0006577500000000 ] - [ -0.0104659600000000, 0.0058359400000000, 0.0019504700000000 ] - [ -0.0004051900000000, -0.0017671100000000, 0.0002762200000000 ] - [ -0.0009147900000000, -0.0043495600000000, 0.0007419100000000 ] - [ 0.0015872500000000, 0.0009796200000000, -0.0018340300000000 ] - [ -0.0016057000000000, 0.1714178700000000, -0.0293730800000000 ] - [ 0.0009119800000000, -0.0021034700000000, 0.0004787700000000 ] - [ 0.0035031700000000, -0.0032690300000000, 0.0013113500000000 ] - [ -0.0004040100000000, 0.0006747200000000, 0.0001343200000000 ] - [ -0.0001098400000000, -0.0026983200000000, -0.0019020600000000 ] - [ -0.0004173200000000, -0.0034776500000000, -0.0010089900000000 ] - [ 0.0004940800000000, 0.0041760600000000, -0.0010000800000000 ] - [ 0.0022172600000000, -0.0037742400000000, 0.0018478600000000 ] - [ -0.0015126500000000, -0.0000823800000000, -0.0007702600000000 ] - [ -0.0002649800000000, -0.0023167200000000, 0.0003818000000000 ] - [ -0.0015987000000000, 0.0003461700000000, 0.0006783900000000 ] - [ -0.0028728100000000, 0.0043113600000000, 0.0002564400000000 ] - [ -0.0010452800000000, -0.0024538100000000, 0.0005496400000000 ] - [ -0.0004079900000000, -0.0012869000000000, 0.0006505300000000 ] - [ -0.0022086800000000, 0.0003529900000000, -0.0020857200000000 ] - [ -0.0003971300000000, 0.0021802600000000, -0.0021404600000000 ] - [ 0.0004057200000000, -0.0025670700000000, 0.0007451200000000 ] - [ -0.0004719400000000, -0.0005060900000000, 0.0000173500000000 ] - [ -0.0000981700000000, -0.0000674100000000, -0.0007882900000000 ] - [ 0.0007411500000000, 0.0023867300000000, 0.0003571300000000 ] - [ -0.0005073000000000, 0.0013003100000000, 0.0002875500000000 ] - [ -0.0011456200000000, -0.0025586300000000, 0.0013771400000000 ] - [ -0.0129002900000000, -0.0126927800000000, -0.0222416200000000 ] - [ 0.0310038400000000, -0.0134749000000000, 0.0188036200000000 ] - [ 0.0000442600000000, -0.0021430200000000, -0.0002848400000000 ] - [ 0.0004983100000000, -0.0026505000000000, 0.0007691900000000 ] - [ -0.0003941400000000, 0.0022545600000000, -0.0000069200000000 ] - [ -0.0001018700000000, 0.0010546000000000, -0.0010008800000000 ] - [ 0.0004059200000000, 0.0030731900000000, 0.0007634900000000 ] - [ 0.0016747900000000, 0.0007610600000000, 0.0005238600000000 ] - [ 0.0019753000000000, -0.0038114100000000, -0.0018283800000000 ] - [ -0.0299324000000000, 0.0055996900000000, -0.0145781200000000 ] - [ 0.0011252100000000, -0.0017394200000000, 0.0005170600000000 ] - [ 0.0003090500000000, 0.0000682200000000, 0.0002600400000000 ] - [ -0.0004986700000000, -0.0003559900000000, 0.0000162300000000 ] - [ -0.0103718400000000, -0.0386115200000000, 0.0135200400000000 ] - [ 0.0002158900000000, -0.0016181700000000, -0.0004089500000000 ] - [ 0.0006101300000000, -0.0031370000000000, 0.0010947500000000 ] - [ -0.0001058900000000, -0.0018781300000000, -0.0011583800000000 ] - [ 0.0013516800000000, -0.0030129700000000, 0.0007414100000000 ] - [ 0.0003668900000000, 0.0020522800000000, -0.0004496400000000 ] - [ 0.0019704900000000, 0.0044897500000000, 0.0008194200000000 ] - [ -0.0023013600000000, -0.0008865600000000, -0.0019188600000000 ] - [ -0.0010973100000000, 0.0033660300000000, 0.0016993800000000 ] - [ -0.0007929500000000, -0.0040482000000000, -0.0029877500000000 ] - [ 0.0022000400000000, 0.0049843600000000, -0.0025441200000000 ] - [ -0.0059742300000000, -0.0011624500000000, 0.0040658700000000 ]- atom: 30 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ 0.0017965700000000, -0.0013299100000000, -0.0029031000000000 ] - [ -0.0006338500000000, -0.0003004700000000, -0.0019847200000000 ] - [ -0.0000411200000000, 0.0002291100000000, 0.0002548800000000 ] - [ -0.0008606700000000, -0.0006208900000000, -0.0021072100000000 ] - [ 0.0002212800000000, 0.0013214900000000, 0.0016584600000000 ] - [ 0.0008457900000000, -0.0002102400000000, -0.0003004000000000 ] - [ -0.0006780600000000, 0.0005370500000000, -0.0000294800000000 ] - [ -0.0008864700000000, -0.0001578500000000, -0.0003210500000000 ] - [ -0.0040550100000000, -0.0068019800000000, 0.0507387500000000 ] - [ -0.0003391100000000, 0.0003984200000000, 0.0002832200000000 ] - [ 0.0014549700000000, 0.0019502000000000, -0.0000673000000000 ] - [ -0.0011910900000000, -0.0002270700000000, 0.0008271400000000 ] - [ -0.0126537700000000, 0.0002226000000000, 0.0406464200000000 ] - [ -0.0005633700000000, -0.0001504700000000, -0.0026960000000000 ] - [ -0.0014333500000000, 0.0007121400000000, 0.0004922200000000 ] - [ 0.0002580400000000, -0.0012100800000000, -0.0042312600000000 ] - [ -0.0053487000000000, 0.0022935100000000, 0.0024430900000000 ] - [ 0.0009914000000000, 0.0007296100000000, -0.0019325400000000 ] - [ -0.0002700000000000, 0.0000809000000000, 0.0006591300000000 ] - [ 0.0036093700000000, 0.0011777100000000, -0.0034048400000000 ] - [ 0.0022936400000000, 0.0015855700000000, -0.0054840000000000 ] - [ 0.0007372600000000, -0.0008184300000000, 0.0005689900000000 ] - [ 0.0012132400000000, 0.0006954300000000, 0.0009072100000000 ] - [ -0.0028314200000000, 0.0004605800000000, -0.0052454400000000 ] - [ -0.0003649000000000, -0.0000366900000000, -0.0004592800000000 ] - [ -0.0226475400000000, -0.0084148700000000, -0.0037935500000000 ] - [ -0.0007234600000000, 0.0001164200000000, 0.0007091300000000 ] - [ -0.0001856600000000, -0.0017190100000000, -0.0009444600000000 ] - [ -0.0001216200000000, 0.0000912000000000, 0.0018703800000000 ] - [ 0.0200585000000000, 0.0256231700000000, -0.0782592600000000 ] - [ 0.0006208000000000, -0.0002635200000000, 0.0009672900000000 ] - [ 0.0010632500000000, 0.0004574600000000, -0.0009596900000000 ] - [ -0.0005118600000000, -0.0013458200000000, 0.0003081200000000 ] - [ 0.0001632800000000, 0.0014007000000000, 0.0007754900000000 ] - [ -0.0005600900000000, -0.0007938700000000, -0.0004801100000000 ] - [ 0.0020594300000000, -0.0002871600000000, 0.0015912100000000 ] - [ 0.0012503800000000, 0.0001736700000000, 0.0002955500000000 ] - [ -0.0009801900000000, 0.0010940700000000, 0.0012441900000000 ] - [ 0.0004034100000000, -0.0002499300000000, 0.0000703800000000 ] - [ -0.0027613000000000, -0.0015793600000000, 0.0008816600000000 ] - [ -0.0015345400000000, 0.0010480400000000, 0.0009046900000000 ] - [ 0.0000615700000000, 0.0003060600000000, 0.0003591300000000 ] - [ -0.0005197300000000, -0.0005780500000000, 0.0001863600000000 ] - [ 0.0021159600000000, 0.0004674500000000, 0.0008380900000000 ] - [ -0.0001082800000000, 0.0003816400000000, 0.0006113300000000 ] - [ -0.0001546700000000, -0.0003702200000000, 0.0001780900000000 ] - [ -0.0000259600000000, 0.0000796400000000, 0.0019246500000000 ] - [ 0.0001929000000000, -0.0002067200000000, -0.0017229400000000 ] - [ -0.0003117600000000, -0.0005368700000000, 0.0037910900000000 ] - [ -0.0009465800000000, 0.0008251900000000, 0.0007539200000000 ] - [ -0.0013204700000000, -0.0022013200000000, 0.0016262900000000 ] - [ 0.0125374900000000, 0.0139654600000000, 0.0065724500000000 ] - [ 0.0103255300000000, -0.0042199400000000, -0.0132101500000000 ] - [ -0.0001765400000000, -0.0001863500000000, 0.0003579800000000 ] - [ -0.0001224100000000, -0.0000906500000000, 0.0000273000000000 ] - [ -0.0006185200000000, 0.0003977300000000, 0.0003617900000000 ] - [ -0.0009945600000000, -0.0001378700000000, 0.0041190300000000 ] - [ -0.0018785100000000, 0.0013160400000000, 0.0047715900000000 ] - [ 0.0010035800000000, -0.0005985700000000, 0.0018562100000000 ] - [ 0.0004334100000000, -0.0005874600000000, -0.0011355800000000 ] - [ 0.0011225400000000, 0.0010528400000000, -0.0073266500000000 ] - [ 0.0003967400000000, 0.0000060400000000, 0.0002697100000000 ] - [ -0.0004195000000000, -0.0003832600000000, -0.0003221300000000 ] - [ 0.0000844000000000, 0.0000478800000000, -0.0001160000000000 ] - [ -0.0018652600000000, -0.0207272500000000, -0.0003580500000000 ] - [ -0.0006153700000000, 0.0014360700000000, 0.0019855800000000 ] - [ 0.0003555000000000, -0.0002892400000000, 0.0000776500000000 ] - [ 0.0002812900000000, -0.0006843200000000, -0.0011230500000000 ] - [ 0.0011127900000000, -0.0005897400000000, 0.0029477400000000 ] - [ 0.0001555500000000, 0.0000700900000000, -0.0006332300000000 ] - [ 0.0001270900000000, 0.0000197000000000, 0.0006718400000000 ] - [ -0.0002580000000000, -0.0001103900000000, -0.0014245300000000 ] - [ 0.0002747100000000, -0.0019335000000000, -0.0003306400000000 ] - [ -0.0014345800000000, 0.0011562800000000, 0.0031382000000000 ] - [ 0.0010458300000000, 0.0019565100000000, -0.0012506000000000 ] - [ 0.0032803800000000, -0.0049343200000000, -0.0019664200000000 ]- atom: 30 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ -0.0019871200000000, 0.0006245300000000, 0.0025337700000000 ] - [ 0.0006959100000000, -0.0006236500000000, 0.0025585400000000 ] - [ 0.0000030200000000, -0.0011978500000000, -0.0008141100000000 ] - [ 0.0007995400000000, 0.0015423100000000, 0.0015563400000000 ] - [ -0.0001791000000000, -0.0003800900000000, -0.0011176400000000 ] - [ 0.0006816500000000, 0.0009276400000000, 0.0007205600000000 ] - [ -0.0008439100000000, 0.0001534900000000, -0.0003828400000000 ] - [ -0.0006374700000000, -0.0005530900000000, -0.0000922400000000 ] - [ 0.0045894900000000, 0.0066366800000000, -0.0510713600000000 ] - [ 0.0006278900000000, -0.0011373200000000, 0.0001535900000000 ] - [ -0.0011836800000000, -0.0012534300000000, 0.0004877700000000 ] - [ 0.0009029500000000, 0.0009337700000000, -0.0012609200000000 ] - [ 0.0131778600000000, -0.0007544100000000, -0.0396271900000000 ] - [ -0.0002441700000000, -0.0003392900000000, 0.0015850900000000 ] - [ 0.0006323900000000, -0.0002621400000000, -0.0016165900000000 ] - [ 0.0005733400000000, 0.0017199200000000, 0.0053688600000000 ] - [ 0.0053809900000000, -0.0022524100000000, -0.0021012000000000 ] - [ -0.0010340300000000, -0.0005746500000000, 0.0015956500000000 ] - [ 0.0002119900000000, -0.0002486500000000, -0.0010162500000000 ] - [ -0.0035815100000000, -0.0013217600000000, 0.0037578800000000 ] - [ -0.0033139600000000, -0.0009930100000000, 0.0044758500000000 ] - [ 0.0002965800000000, 0.0013872900000000, 0.0004820000000000 ] - [ -0.0001843600000000, -0.0013035500000000, 0.0001333000000000 ] - [ 0.0017862400000000, -0.0010086200000000, 0.0041601800000000 ] - [ -0.0006329100000000, 0.0004837100000000, 0.0008272400000000 ] - [ 0.0232165400000000, 0.0087844600000000, 0.0036765800000000 ] - [ 0.0000261200000000, 0.0003327200000000, -0.0007383200000000 ] - [ -0.0005144200000000, 0.0012967100000000, 0.0009295800000000 ] - [ 0.0008064400000000, -0.0005423900000000, -0.0018386200000000 ] - [ -0.0195484800000000, -0.0267212500000000, 0.0789405300000000 ] - [ 0.0005892500000000, -0.0002434300000000, -0.0002177600000000 ] - [ 0.0001518900000000, 0.0000684300000000, 0.0017131200000000 ] - [ 0.0011412300000000, 0.0014470900000000, -0.0003127200000000 ] - [ -0.0007833400000000, -0.0012819000000000, -0.0007755100000000 ] - [ -0.0000711400000000, 0.0007132400000000, 0.0004931200000000 ] - [ -0.0014403400000000, 0.0001646000000000, -0.0016038900000000 ] - [ -0.0012604500000000, 0.0011092400000000, -0.0009816800000000 ] - [ 0.0009576800000000, 0.0001311100000000, -0.0005855000000000 ] - [ -0.0003957400000000, -0.0009886000000000, 0.0006038100000000 ] - [ 0.0027820400000000, 0.0003459300000000, -0.0015499800000000 ] - [ 0.0017347700000000, -0.0007147600000000, -0.0014296400000000 ] - [ -0.0002864400000000, 0.0000412100000000, 0.0001557500000000 ] - [ 0.0002886500000000, 0.0002542000000000, 0.0003379800000000 ] - [ -0.0018770800000000, -0.0008036100000000, -0.0013527700000000 ] - [ 0.0004106700000000, -0.0005828000000000, -0.0017151200000000 ] - [ -0.0001658300000000, 0.0001890900000000, 0.0008916300000000 ] - [ -0.0002860800000000, 0.0001223300000000, -0.0008513600000000 ] - [ 0.0001251700000000, 0.0003942900000000, 0.0006640200000000 ] - [ 0.0012869200000000, 0.0009531900000000, -0.0041754800000000 ] - [ -0.0002698400000000, -0.0003222000000000, -0.0015128500000000 ] - [ 0.0003337800000000, 0.0017916100000000, -0.0012691500000000 ] - [ -0.0115857800000000, -0.0144595800000000, -0.0068656600000000 ] - [ -0.0103540600000000, 0.0043480300000000, 0.0127615300000000 ] - [ 0.0000592400000000, 0.0001873100000000, -0.0000972300000000 ] - [ 0.0000075600000000, 0.0001097200000000, 0.0002344900000000 ] - [ 0.0007422800000000, -0.0004089400000000, -0.0006241900000000 ] - [ 0.0003583600000000, -0.0001165400000000, -0.0032918800000000 ] - [ 0.0017950300000000, -0.0017981300000000, -0.0057544600000000 ] - [ -0.0003763800000000, 0.0008630200000000, -0.0026814300000000 ] - [ -0.0010816500000000, 0.0008883800000000, 0.0019560400000000 ] - [ -0.0013989300000000, -0.0007060600000000, 0.0072066200000000 ] - [ -0.0002638900000000, 0.0004617400000000, -0.0001862900000000 ] - [ 0.0005619800000000, -0.0000687500000000, 0.0004135000000000 ] - [ -0.0002188100000000, -0.0005054300000000, 0.0000303700000000 ] - [ 0.0018241400000000, 0.0211233200000000, -0.0006455000000000 ] - [ 0.0007033100000000, -0.0009660200000000, -0.0010638400000000 ] - [ -0.0002603900000000, -0.0001545400000000, 0.0008367000000000 ] - [ 0.0003620300000000, 0.0004246600000000, 0.0003198500000000 ] - [ -0.0013111900000000, 0.0006822500000000, -0.0024373100000000 ] - [ 0.0000359400000000, 0.0000011900000000, 0.0001076200000000 ] - [ 0.0000577800000000, -0.0000814500000000, -0.0012045500000000 ] - [ 0.0000917500000000, 0.0000213200000000, 0.0019873400000000 ] - [ -0.0009278400000000, 0.0012946000000000, 0.0000701900000000 ] - [ 0.0020893900000000, -0.0015389900000000, -0.0031698700000000 ] - [ -0.0003970800000000, -0.0013476000000000, 0.0015141500000000 ] - [ -0.0040023800000000, 0.0056025500000000, 0.0017917700000000 ]- atom: 33 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ -0.0038582900000000, 0.0035223000000000, 0.0044313800000000 ] - [ 0.0012098200000000, 0.0001992900000000, 0.0018124300000000 ] - [ -0.0010018000000000, -0.0002571700000000, -0.0013394100000000 ] - [ -0.0003970400000000, 0.0002950600000000, -0.0004402800000000 ] - [ 0.0468082900000000, 0.0015145000000000, 0.0062939400000000 ] - [ -0.0018409900000000, 0.0005604500000000, -0.0009936300000000 ] - [ -0.0002911100000000, 0.0010870700000000, -0.0002712200000000 ] - [ 0.0021953100000000, -0.0030615800000000, 0.0009787000000000 ] - [ -0.0022357100000000, 0.0000652500000000, -0.0010992000000000 ] - [ -0.0030787500000000, -0.0010909200000000, -0.0005973000000000 ] - [ 0.0003440800000000, 0.0005174100000000, 0.0000469500000000 ] - [ -0.0006246200000000, -0.0035784400000000, -0.0043176500000000 ] - [ -0.0039356400000000, -0.0019296500000000, 0.0051307400000000 ] - [ 0.0009941800000000, -0.0002174200000000, -0.0008309000000000 ] - [ -0.0008273100000000, 0.0004762600000000, 0.0004772800000000 ] - [ 0.0025527500000000, 0.0020881100000000, -0.0042671900000000 ] - [ -0.0066002400000000, 0.0015718100000000, -0.0006165900000000 ] - [ 0.0013424800000000, 0.0002244100000000, 0.0007168500000000 ] - [ -0.0024510200000000, -0.0007077100000000, 0.0040216200000000 ] - [ -0.0009270000000000, -0.0001196400000000, -0.0004146700000000 ] - [ 0.0415899900000000, 0.0052680400000000, 0.0019751600000000 ] - [ -0.0010887200000000, 0.0007864200000000, 0.0000354400000000 ] - [ 0.0002757500000000, -0.0005361200000000, 0.0004584000000000 ] - [ 0.0015517200000000, 0.0003327800000000, 0.0018031000000000 ] - [ 0.0003103900000000, -0.0010611500000000, -0.0004498800000000 ] - [ 0.0033798700000000, 0.0188532300000000, -0.0090489100000000 ] - [ -0.0003368600000000, -0.0013082200000000, 0.0009934100000000 ] - [ 0.0002126200000000, -0.0003000800000000, -0.0001761900000000 ] - [ -0.0020445100000000, -0.0015956100000000, -0.0012709500000000 ] - [ 0.0024216800000000, 0.0004418000000000, -0.0000543800000000 ] - [ -0.0014647500000000, -0.0000869600000000, 0.0000600000000000 ] - [ 0.0004855100000000, 0.0003814800000000, 0.0000584900000000 ] - [ -0.0978529900000000, 0.0045190600000000, -0.0210427000000000 ] - [ 0.0002411000000000, -0.0000832700000000, 0.0001090100000000 ] - [ -0.0001679600000000, 0.0000660300000000, 0.0003466400000000 ] - [ -0.0001920400000000, -0.0002060400000000, -0.0011474400000000 ] - [ 0.0034387300000000, 0.0007270400000000, 0.0006063100000000 ] - [ -0.0011236800000000, -0.0022347200000000, -0.0011735900000000 ] - [ -0.0006467000000000, 0.0014464300000000, -0.0003243800000000 ] - [ 0.0002304700000000, -0.0006448200000000, 0.0000648700000000 ] - [ 0.0073406400000000, -0.0315768300000000, 0.0008886700000000 ] - [ 0.0014682000000000, 0.0009240600000000, 0.0003435700000000 ] - [ -0.0001336800000000, -0.0001709900000000, 0.0004341500000000 ] - [ -0.0014007100000000, -0.0009428100000000, -0.0005952800000000 ] - [ -0.0000164300000000, -0.0017889800000000, -0.0024883300000000 ] - [ 0.0007395200000000, 0.0001542600000000, 0.0013126600000000 ] - [ -0.0000030300000000, 0.0001481500000000, 0.0007538000000000 ] - [ -0.0079486200000000, 0.0032787700000000, 0.0197473500000000 ] - [ -0.0018081800000000, 0.0164049300000000, 0.0098244600000000 ] - [ 0.0005096200000000, 0.0004664400000000, 0.0019584000000000 ] - [ -0.0007257300000000, -0.0001880400000000, 0.0003036900000000 ] - [ 0.0000997600000000, -0.0005127600000000, -0.0031643900000000 ] - [ 0.0039966300000000, -0.0002264500000000, 0.0011277800000000 ] - [ -0.0004948400000000, 0.0008154100000000, -0.0000210700000000 ] - [ -0.0002400500000000, -0.0014751000000000, -0.0012006400000000 ] - [ 0.0009588900000000, -0.0000100200000000, 0.0002968600000000 ] - [ 0.0001751100000000, 0.0000083000000000, 0.0007598300000000 ] - [ 0.0003484700000000, -0.0000138500000000, 0.0009610700000000 ] - [ -0.0003311500000000, -0.0001555300000000, -0.0009493700000000 ] - [ 0.0011814700000000, -0.0004332900000000, 0.0001914000000000 ] - [ 0.0024102300000000, -0.0002081700000000, 0.0003832500000000 ] - [ 0.0018320000000000, 0.0042828100000000, -0.0017192500000000 ] - [ -0.0005281700000000, -0.0008398400000000, 0.0000927800000000 ] - [ 0.0015458800000000, -0.0002304500000000, 0.0008803300000000 ] - [ 0.0110815000000000, 0.0003511800000000, -0.0025620800000000 ] - [ -0.0009498500000000, 0.0002248700000000, 0.0004839600000000 ] - [ 0.0000276200000000, 0.0000600200000000, 0.0000453600000000 ] - [ -0.0062202900000000, -0.0132632900000000, -0.0113167000000000 ] - [ 0.0019668200000000, 0.0017308000000000, -0.0004343200000000 ] - [ -0.0004149700000000, -0.0004435000000000, -0.0003056800000000 ] - [ -0.0005407800000000, 0.0001985000000000, -0.0006353000000000 ] - [ -0.0004577800000000, 0.0010661000000000, 0.0039053200000000 ] - [ 0.0001541400000000, -0.0002145400000000, 0.0005891500000000 ] - [ 0.0002889700000000, -0.0005746500000000, 0.0004480300000000 ] - [ 0.0096481100000000, -0.0009316800000000, -0.0004177400000000 ] - [ -0.0001563900000000, -0.0018385300000000, -0.0004659600000000 ]- atom: 33 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ 0.0035479700000000, -0.0042006100000000, -0.0048159100000000 ] - [ -0.0011755200000000, -0.0011413000000000, -0.0012828900000000 ] - [ 0.0009678200000000, -0.0006820100000000, 0.0008202700000000 ] - [ 0.0003629800000000, 0.0006575900000000, -0.0001011100000000 ] - [ -0.0466226100000000, -0.0001678700000000, -0.0043759200000000 ] - [ 0.0033704700000000, 0.0001558300000000, 0.0014050300000000 ] - [ -0.0012414100000000, -0.0003853300000000, -0.0001435900000000 ] - [ -0.0037461900000000, 0.0023764200000000, -0.0014045000000000 ] - [ 0.0037796600000000, -0.0008160700000000, 0.0015302200000000 ] - [ 0.0033703100000000, 0.0004008200000000, 0.0010301300000000 ] - [ -0.0000707600000000, 0.0002040000000000, 0.0003790900000000 ] - [ 0.0003917800000000, 0.0042897000000000, 0.0037806500000000 ] - [ 0.0048110700000000, 0.0013981400000000, -0.0039933600000000 ] - [ -0.0017921400000000, -0.0002437500000000, -0.0002952900000000 ] - [ 0.0000372500000000, -0.0000011800000000, -0.0015822200000000 ] - [ -0.0017596900000000, -0.0016360000000000, 0.0054333600000000 ] - [ 0.0066654000000000, -0.0013988500000000, 0.0009817800000000 ] - [ -0.0014114400000000, -0.0000500200000000, -0.0010669500000000 ] - [ 0.0024232700000000, 0.0005113900000000, -0.0044473300000000 ] - [ 0.0009959500000000, -0.0000374900000000, 0.0007692000000000 ] - [ -0.0426597400000000, -0.0047177400000000, -0.0028313700000000 ] - [ 0.0021330900000000, -0.0001799200000000, 0.0010248600000000 ] - [ 0.0007687500000000, -0.0000489800000000, 0.0005924000000000 ] - [ -0.0025956100000000, -0.0009245700000000, -0.0028687900000000 ] - [ -0.0013282300000000, 0.0014989900000000, 0.0007915200000000 ] - [ -0.0027787900000000, -0.0182924300000000, 0.0089894500000000 ] - [ -0.0003506600000000, 0.0017623600000000, -0.0009811800000000 ] - [ -0.0009069300000000, -0.0001767100000000, 0.0001728300000000 ] - [ 0.0027534600000000, 0.0011336700000000, 0.0012801100000000 ] - [ -0.0036282500000000, -0.0009875700000000, -0.0006759300000000 ] - [ 0.0026422900000000, -0.0004829100000000, 0.0006709800000000 ] - [ 0.0006882000000000, 0.0001723800000000, 0.0006667700000000 ] - [ 0.0980178200000000, -0.0048568200000000, 0.0190797800000000 ] - [ -0.0008725000000000, 0.0001577700000000, -0.0001274300000000 ] - [ -0.0004607600000000, -0.0001554400000000, -0.0003733000000000 ] - [ 0.0008185000000000, 0.0001218700000000, 0.0011753100000000 ] - [ -0.0034546300000000, 0.0005132900000000, -0.0012811200000000 ] - [ 0.0011346700000000, 0.0034745400000000, 0.0018402900000000 ] - [ 0.0006440300000000, -0.0026856500000000, 0.0010231600000000 ] - [ -0.0002355300000000, -0.0006084400000000, -0.0007359200000000 ] - [ -0.0070126300000000, 0.0320359400000000, -0.0014947400000000 ] - [ -0.0016886400000000, -0.0006123900000000, 0.0001964300000000 ] - [ -0.0000744800000000, -0.0001553000000000, 0.0001036300000000 ] - [ 0.0015999100000000, 0.0006135200000000, 0.0001081900000000 ] - [ 0.0003386500000000, 0.0016176200000000, 0.0014128700000000 ] - [ -0.0010534800000000, -0.0003497600000000, -0.0002513400000000 ] - [ -0.0003115900000000, 0.0000320100000000, 0.0003200400000000 ] - [ 0.0083476000000000, -0.0030711100000000, -0.0206845800000000 ] - [ 0.0027545600000000, -0.0159008200000000, -0.0101648700000000 ] - [ -0.0016891800000000, 0.0000990600000000, -0.0026819400000000 ] - [ -0.0002904100000000, -0.0002699200000000, 0.0000635600000000 ] - [ 0.0009021800000000, 0.0000685700000000, 0.0028089300000000 ] - [ -0.0039085500000000, 0.0002600300000000, -0.0014167200000000 ] - [ 0.0004159800000000, -0.0008356300000000, 0.0002966200000000 ] - [ 0.0001645000000000, 0.0014971900000000, 0.0014934100000000 ] - [ -0.0008791300000000, 0.0000084700000000, -0.0005717700000000 ] - [ -0.0008302400000000, -0.0003179800000000, 0.0000352000000000 ] - [ -0.0004524600000000, -0.0004402300000000, -0.0018725300000000 ] - [ 0.0009828100000000, 0.0004549700000000, 0.0001571400000000 ] - [ -0.0018273900000000, 0.0007228600000000, 0.0005930500000000 ] - [ -0.0025191700000000, 0.0006063400000000, -0.0004589700000000 ] - [ -0.0017195800000000, -0.0039173400000000, 0.0018197000000000 ] - [ 0.0006614100000000, 0.0004459700000000, -0.0000172100000000 ] - [ -0.0016601000000000, -0.0001638700000000, -0.0009218800000000 ] - [ -0.0110003300000000, 0.0001377100000000, 0.0016093800000000 ] - [ 0.0010559800000000, 0.0002188600000000, 0.0004142500000000 ] - [ 0.0000594900000000, -0.0005064300000000, 0.0008604800000000 ] - [ 0.0067616700000000, 0.0130329200000000, 0.0105607000000000 ] - [ -0.0021676800000000, -0.0016285000000000, 0.0009353200000000 ] - [ 0.0005984900000000, 0.0005216300000000, -0.0002315200000000 ] - [ 0.0007322500000000, -0.0002695200000000, 0.0001173500000000 ] - [ -0.0000383800000000, -0.0011188400000000, -0.0032260900000000 ] - [ -0.0008073700000000, -0.0004070100000000, -0.0008451600000000 ] - [ 0.0003725500000000, -0.0000427700000000, -0.0001997700000000 ] - [ -0.0085512500000000, 0.0012012700000000, 0.0008576700000000 ] - [ -0.0004993300000000, 0.0024813800000000, 0.0002221200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0076143700000000, -0.0090971100000000, -0.0098810600000000 ] - [ -0.0005051000000000, -0.0027587000000000, -0.0018906600000000 ] - [ -0.0012237100000000, 0.0008382200000000, -0.0014002600000000 ] - [ -0.0008111100000000, -0.0025687500000000, -0.0003087000000000 ] - [ -0.0001250500000000, 0.0962823300000000, 0.0680604700000000 ] - [ -0.0011064600000000, 0.0032677400000000, -0.0005058700000000 ] - [ -0.0003578500000000, -0.0062090900000000, 0.0009113800000000 ] - [ -0.0016520700000000, -0.0055042800000000, 0.0004888600000000 ] - [ 0.0012631700000000, 0.0021856400000000, -0.0001359500000000 ] - [ -0.0026483800000000, -0.0001083200000000, -0.0005088000000000 ] - [ -0.0001074300000000, -0.0022498100000000, -0.0001179000000000 ] - [ -0.0016180800000000, 0.0029252600000000, -0.0069183300000000 ] - [ -0.0104737800000000, 0.0083799100000000, 0.0032016300000000 ] - [ -0.0003105400000000, -0.0042695200000000, -0.0006304900000000 ] - [ 0.0008916900000000, -0.0047997100000000, -0.0002156800000000 ] - [ -0.0010142000000000, 0.0074886600000000, -0.0128693100000000 ] - [ 0.0000165200000000, 0.0046021700000000, 0.0000647500000000 ] - [ -0.0003067700000000, -0.0052485200000000, -0.0016444600000000 ] - [ 0.0034198600000000, -0.0100840300000000, -0.0182679400000000 ] - [ -0.0022632500000000, -0.0000499500000000, -0.0007080100000000 ] - [ 0.0105619800000000, 0.0826962500000000, -0.0056205200000000 ] - [ 0.0016028600000000, -0.0032248100000000, 0.0018191300000000 ] - [ 0.0011793700000000, -0.0015147600000000, 0.0004155300000000 ] - [ 0.0021628700000000, 0.0015676100000000, -0.0004159900000000 ] - [ -0.0021421000000000, 0.0030065100000000, -0.0003392000000000 ] - [ 0.0195615100000000, 0.0232011200000000, -0.0175237900000000 ] - [ -0.0003528800000000, 0.0025645800000000, -0.0008843300000000 ] - [ -0.0015203400000000, 0.0016787700000000, 0.0001526700000000 ] - [ -0.0021891900000000, -0.0030956500000000, 0.0029995300000000 ] - [ 0.0023390100000000, -0.0009086900000000, -0.0007082600000000 ] - [ 0.0004296000000000, 0.0024664900000000, -0.0011409300000000 ] - [ 0.0005052000000000, 0.0037221000000000, -0.0004820100000000 ] - [ 0.0039808200000000, -0.3221529600000000, -0.1086753100000000 ] - [ -0.0001939400000000, 0.0031896300000000, -0.0005099500000000 ] - [ -0.0002034300000000, 0.0002525400000000, 0.0002100700000000 ] - [ 0.0004795600000000, -0.0004175700000000, 0.0000335700000000 ] - [ -0.0003468400000000, -0.0020240400000000, 0.0003906300000000 ] - [ 0.0003221800000000, 0.0075732000000000, 0.0031610300000000 ] - [ 0.0008986600000000, -0.0024761300000000, 0.0058873800000000 ] - [ 0.0004974700000000, 0.0009978500000000, -0.0002981200000000 ] - [ -0.0297693000000000, 0.0460394400000000, -0.0028277700000000 ] - [ 0.0005368600000000, 0.0013640100000000, 0.0002567000000000 ] - [ -0.0005052800000000, 0.0014897900000000, 0.0003813500000000 ] - [ -0.0024559000000000, -0.0034704400000000, 0.0021885500000000 ] - [ -0.0009457200000000, 0.0010089100000000, 0.0030104500000000 ] - [ 0.0012860400000000, 0.0002046700000000, 0.0011803400000000 ] - [ 0.0002163800000000, 0.0018834900000000, 0.0010611900000000 ] - [ 0.0031430200000000, -0.0134709500000000, 0.0053342700000000 ] - [ 0.0133533700000000, 0.0295887100000000, 0.0246781700000000 ] - [ 0.0017011000000000, -0.0039547800000000, 0.0007851200000000 ] - [ -0.0005854400000000, 0.0014799800000000, -0.0001135400000000 ] - [ 0.0012700200000000, -0.0035989100000000, -0.0021330100000000 ] - [ -0.0012186300000000, -0.0036656800000000, 0.0001650400000000 ] - [ -0.0001891900000000, 0.0045478500000000, 0.0009610900000000 ] - [ 0.0005354100000000, 0.0076727900000000, 0.0027567900000000 ] - [ 0.0004175200000000, -0.0021373700000000, -0.0003232000000000 ] - [ 0.0012894400000000, 0.0017868600000000, 0.0009974900000000 ] - [ 0.0016143600000000, 0.0002042600000000, 0.0031875300000000 ] - [ 0.0007389700000000, 0.0024749800000000, 0.0000425600000000 ] - [ 0.0002811200000000, -0.0018426800000000, -0.0000227700000000 ] - [ -0.0039621700000000, 0.0019089100000000, -0.0000488900000000 ] - [ 0.0034546600000000, 0.0025360200000000, -0.0018996100000000 ] - [ 0.0011199500000000, 0.0032616800000000, -0.0003595000000000 ] - [ 0.0019206200000000, -0.0022922600000000, 0.0011700900000000 ] - [ 0.0014463500000000, -0.0057358000000000, 0.0009444400000000 ] - [ 0.0006363300000000, 0.0038606300000000, 0.0016079100000000 ] - [ -0.0049655100000000, 0.0039729300000000, 0.0029328100000000 ] - [ -0.0183368100000000, 0.0470936100000000, 0.0502576200000000 ] - [ 0.0018091400000000, 0.0023937700000000, 0.0064338800000000 ] - [ -0.0011969100000000, -0.0011544100000000, -0.0010644500000000 ] - [ 0.0006184600000000, -0.0038929600000000, 0.0000995900000000 ] - [ 0.0004831200000000, 0.0086473000000000, -0.0001570700000000 ] - [ 0.0011011500000000, 0.0033602300000000, -0.0006534900000000 ] - [ 0.0001536500000000, -0.0033534000000000, -0.0000107800000000 ] - [ 0.0015832600000000, 0.0091594800000000, 0.0043635400000000 ] - [ -0.0028336200000000, -0.0074948200000000, -0.0003772300000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0078926300000000, 0.0083678600000000, 0.0093968600000000 ] - [ 0.0005420800000000, 0.0018140000000000, 0.0024145300000000 ] - [ 0.0011810000000000, -0.0017906500000000, 0.0008597400000000 ] - [ 0.0007725000000000, 0.0035036500000000, -0.0002317500000000 ] - [ 0.0001551900000000, -0.0957761000000000, -0.0706067400000000 ] - [ 0.0026315700000000, -0.0025278000000000, 0.0009182500000000 ] - [ -0.0011813000000000, 0.0069132200000000, -0.0013304900000000 ] - [ 0.0001229700000000, 0.0047668800000000, -0.0009105300000000 ] - [ 0.0002872600000000, -0.0028657100000000, 0.0005581200000000 ] - [ 0.0029132100000000, -0.0006135500000000, 0.0009386000000000 ] - [ 0.0003875300000000, 0.0029606500000000, 0.0005488300000000 ] - [ 0.0013931900000000, -0.0022644100000000, 0.0063491000000000 ] - [ 0.0112372300000000, -0.0087885300000000, -0.0020766500000000 ] - [ -0.0004922300000000, 0.0037803000000000, -0.0004954900000000 ] - [ -0.0016964300000000, 0.0052678800000000, -0.0009102600000000 ] - [ 0.0018036600000000, -0.0069478200000000, 0.0139252100000000 ] - [ 0.0000591100000000, -0.0044438400000000, 0.0002951000000000 ] - [ 0.0002444200000000, 0.0053902300000000, 0.0012858900000000 ] - [ -0.0034437900000000, 0.0098753500000000, 0.0178823900000000 ] - [ 0.0023157500000000, -0.0000951500000000, 0.0010547600000000 ] - [ -0.0100376600000000, -0.0725782600000000, 0.0046026600000000 ] - [ -0.0005592300000000, 0.0038064700000000, -0.0007644900000000 ] - [ -0.0001339900000000, 0.0009140400000000, 0.0006393600000000 ] - [ -0.0031821500000000, -0.0021367800000000, -0.0006368300000000 ] - [ 0.0011290000000000, -0.0025459700000000, 0.0007037700000000 ] - [ -0.0186212700000000, -0.0224792300000000, 0.0172514500000000 ] - [ -0.0003328800000000, -0.0020801600000000, 0.0008884400000000 ] - [ 0.0008323000000000, -0.0021515600000000, -0.0001511600000000 ] - [ 0.0028630700000000, 0.0025906100000000, -0.0029916200000000 ] - [ -0.0035091900000000, 0.0003401100000000, -0.0000207000000000 ] - [ 0.0007444200000000, -0.0030215900000000, 0.0018697500000000 ] - [ 0.0006825400000000, -0.0031599800000000, 0.0012113300000000 ] - [ -0.0055401900000000, 0.3122784100000000, 0.1122060000000000 ] - [ -0.0004352800000000, -0.0031007900000000, 0.0004867400000000 ] - [ -0.0004236800000000, -0.0003231400000000, -0.0002363600000000 ] - [ 0.0001504200000000, 0.0003246200000000, -0.0000059300000000 ] - [ 0.0003456100000000, 0.0032741300000000, -0.0010623200000000 ] - [ -0.0003095200000000, -0.0063069200000000, -0.0024770200000000 ] - [ -0.0009157000000000, 0.0012670900000000, -0.0052110000000000 ] - [ -0.0005034900000000, -0.0022469000000000, -0.0003768800000000 ] - [ 0.0294671900000000, -0.0448454800000000, 0.0021190500000000 ] - [ -0.0007472500000000, -0.0010343000000000, 0.0002849900000000 ] - [ 0.0002864800000000, -0.0018061700000000, 0.0001584400000000 ] - [ 0.0026375800000000, 0.0031262000000000, -0.0026973300000000 ] - [ 0.0012454800000000, -0.0012014100000000, -0.0040557400000000 ] - [ -0.0015909200000000, -0.0003865000000000, -0.0001150800000000 ] - [ -0.0005263100000000, -0.0016897800000000, 0.0000077100000000 ] - [ -0.0028239200000000, 0.0137251700000000, -0.0059741400000000 ] - [ -0.0120747200000000, -0.0286592000000000, -0.0246388700000000 ] - [ -0.0028832400000000, 0.0044905800000000, -0.0015174800000000 ] - [ -0.0004271300000000, -0.0019291000000000, 0.0004748500000000 ] - [ -0.0002620300000000, 0.0031285500000000, 0.0017643800000000 ] - [ 0.0012953400000000, 0.0036308200000000, -0.0004398800000000 ] - [ 0.0001145100000000, -0.0045352700000000, -0.0006769100000000 ] - [ -0.0006083600000000, -0.0076632400000000, -0.0024815100000000 ] - [ -0.0003385200000000, 0.0021186200000000, 0.0000437100000000 ] - [ -0.0019338700000000, -0.0020910000000000, -0.0002016600000000 ] - [ -0.0017144800000000, -0.0006627400000000, -0.0040686400000000 ] - [ -0.0000876100000000, -0.0021639300000000, -0.0008281300000000 ] - [ -0.0009270100000000, 0.0021436000000000, 0.0008164400000000 ] - [ 0.0037925300000000, -0.0015169600000000, -0.0000230800000000 ] - [ -0.0033450300000000, -0.0021158300000000, 0.0019826500000000 ] - [ -0.0009956500000000, -0.0036569800000000, 0.0004305500000000 ] - [ -0.0020218800000000, 0.0019025900000000, -0.0012018100000000 ] - [ -0.0015931800000000, 0.0061731800000000, -0.0018389900000000 ] - [ -0.0005259500000000, -0.0033944700000000, -0.0006978600000000 ] - [ 0.0050865400000000, -0.0044321100000000, -0.0020421200000000 ] - [ 0.0193226800000000, -0.0480236400000000, -0.0518548800000000 ] - [ -0.0019952600000000, -0.0022609100000000, -0.0058814800000000 ] - [ 0.0013848800000000, 0.0012165900000000, 0.0005377900000000 ] - [ -0.0004233300000000, 0.0037972000000000, -0.0006221500000000 ] - [ -0.0006397100000000, -0.0086765500000000, 0.0006747000000000 ] - [ -0.0017611000000000, -0.0039840900000000, 0.0004118300000000 ] - [ 0.0005049400000000, 0.0027259800000000, 0.0002586500000000 ] - [ -0.0006339400000000, -0.0087187900000000, -0.0040292400000000 ] - [ 0.0021588400000000, 0.0080787600000000, 0.0001306400000000 ]- atom: 33 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ 0.0017334900000000, -0.0032582500000000, -0.0015998700000000 ] - [ -0.0000609500000000, -0.0013390700000000, -0.0019609600000000 ] - [ -0.0003947900000000, -0.0008536900000000, 0.0006121000000000 ] - [ -0.0003980500000000, -0.0006050500000000, -0.0005982600000000 ] - [ -0.0145259400000000, 0.0606163300000000, 0.1761667700000000 ] - [ -0.0041989600000000, 0.0026106800000000, -0.0021642000000000 ] - [ -0.0000299000000000, -0.0028790300000000, 0.0006592900000000 ] - [ -0.0018480200000000, 0.0028189200000000, -0.0005821000000000 ] - [ 0.0024105100000000, -0.0008157900000000, 0.0012778400000000 ] - [ 0.0025824700000000, 0.0011140100000000, 0.0022896300000000 ] - [ -0.0007603300000000, -0.0002044000000000, -0.0005548800000000 ] - [ 0.0054736400000000, -0.0005404000000000, -0.0163060100000000 ] - [ 0.0053925500000000, -0.0003931000000000, -0.0006187400000000 ] - [ -0.0018276500000000, 0.0005340100000000, -0.0010281900000000 ] - [ 0.0011586400000000, -0.0015381800000000, 0.0008501400000000 ] - [ -0.0030820400000000, -0.0000141100000000, -0.0072648600000000 ] - [ 0.0027658300000000, -0.0001693200000000, 0.0019131300000000 ] - [ -0.0005036500000000, -0.0004194800000000, -0.0003931400000000 ] - [ 0.0051069400000000, -0.0062451100000000, -0.0116170400000000 ] - [ -0.0021289200000000, -0.0000944300000000, -0.0008759600000000 ] - [ -0.0142134600000000, -0.0095349700000000, 0.0465328600000000 ] - [ 0.0011547400000000, 0.0000239200000000, 0.0017208900000000 ] - [ 0.0004294500000000, -0.0007067500000000, -0.0001701500000000 ] - [ 0.0041718400000000, 0.0000472500000000, -0.0055718400000000 ] - [ -0.0015458800000000, 0.0004374000000000, -0.0016827900000000 ] - [ -0.0076859700000000, -0.0207073200000000, 0.0024666500000000 ] - [ 0.0002623000000000, 0.0002218700000000, -0.0000137900000000 ] - [ -0.0010998400000000, 0.0003479800000000, -0.0000434200000000 ] - [ -0.0024171400000000, 0.0017047800000000, 0.0080404000000000 ] - [ -0.0032755800000000, -0.0006592600000000, -0.0007813100000000 ] - [ 0.0015370500000000, -0.0021286000000000, 0.0013252600000000 ] - [ -0.0002241600000000, 0.0011632800000000, -0.0003435800000000 ] - [ 0.0190154600000000, -0.1009559800000000, -0.2817002300000000 ] - [ -0.0004125500000000, 0.0005422900000000, -0.0002709200000000 ] - [ -0.0000388900000000, 0.0001245900000000, -0.0000529500000000 ] - [ -0.0005775400000000, 0.0000097300000000, 0.0018503300000000 ] - [ -0.0017806800000000, 0.0000361000000000, -0.0014695100000000 ] - [ 0.0001746900000000, 0.0020208700000000, 0.0004805700000000 ] - [ -0.0016530700000000, 0.0006075100000000, 0.0048985200000000 ] - [ 0.0009129800000000, -0.0002290000000000, 0.0002163700000000 ] - [ -0.0006776300000000, 0.0097286800000000, -0.0107061400000000 ] - [ -0.0012992000000000, -0.0005610000000000, 0.0001726000000000 ] - [ 0.0003263300000000, 0.0001907900000000, 0.0003912100000000 ] - [ -0.0037595300000000, -0.0026869400000000, 0.0060991800000000 ] - [ -0.0000946400000000, 0.0018428200000000, 0.0006978400000000 ] - [ -0.0000877400000000, -0.0002339600000000, -0.0009002500000000 ] - [ 0.0001441800000000, 0.0007260100000000, 0.0013340000000000 ] - [ 0.0105950400000000, 0.0024328400000000, 0.0458071000000000 ] - [ 0.0122162900000000, 0.0245864700000000, 0.0064318400000000 ] - [ 0.0038745400000000, -0.0007052900000000, 0.0023044800000000 ] - [ -0.0002128200000000, -0.0002194800000000, 0.0011199800000000 ] - [ -0.0007366900000000, -0.0007982100000000, 0.0028881600000000 ] - [ -0.0022726500000000, 0.0002616800000000, -0.0019220200000000 ] - [ -0.0000345100000000, -0.0011405400000000, -0.0002745300000000 ] - [ 0.0002282900000000, 0.0050926800000000, 0.0024883800000000 ] - [ 0.0015142200000000, -0.0007671200000000, 0.0010659500000000 ] - [ 0.0006053600000000, 0.0006882100000000, 0.0007335100000000 ] - [ 0.0015662600000000, 0.0010524400000000, 0.0019832600000000 ] - [ 0.0005102600000000, 0.0006811600000000, 0.0002486800000000 ] - [ -0.0003879300000000, -0.0000138800000000, -0.0001641800000000 ] - [ -0.0016427500000000, 0.0005476000000000, -0.0005480000000000 ] - [ -0.0028688100000000, -0.0040559400000000, 0.0011240100000000 ] - [ 0.0010212500000000, 0.0008296600000000, 0.0001454000000000 ] - [ 0.0038797300000000, -0.0010604000000000, 0.0056798500000000 ] - [ -0.0050582500000000, 0.0005125900000000, -0.0014558600000000 ] - [ 0.0006488000000000, 0.0004263900000000, 0.0003226300000000 ] - [ -0.0031536400000000, 0.0018882600000000, 0.0015189200000000 ] - [ -0.0066879200000000, 0.0359068000000000, 0.0165189200000000 ] - [ -0.0016320000000000, 0.0046940300000000, -0.0001746500000000 ] - [ -0.0010906700000000, -0.0011572700000000, -0.0023070900000000 ] - [ 0.0003858200000000, -0.0006750000000000, 0.0006450800000000 ] - [ 0.0057158800000000, -0.0011819400000000, -0.0009446800000000 ] - [ 0.0009674700000000, 0.0014298200000000, -0.0037057300000000 ] - [ 0.0007279600000000, -0.0010610800000000, -0.0010022300000000 ] - [ -0.0015314200000000, 0.0032191600000000, 0.0077341800000000 ] - [ -0.0012975100000000, -0.0011102700000000, 0.0030141100000000 ]- atom: 33 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ -0.0020810400000000, 0.0026070000000000, 0.0012643600000000 ] - [ 0.0001018900000000, 0.0004003900000000, 0.0025229600000000 ] - [ 0.0003679900000000, -0.0000930500000000, -0.0011542500000000 ] - [ 0.0003615100000000, 0.0015620800000000, 0.0000594100000000 ] - [ 0.0130931100000000, -0.0657357100000000, -0.1849542700000000 ] - [ 0.0057829500000000, -0.0019335400000000, 0.0026051000000000 ] - [ -0.0015146200000000, 0.0036304000000000, -0.0010871300000000 ] - [ 0.0003054300000000, -0.0035125500000000, 0.0001568200000000 ] - [ -0.0008715300000000, 0.0000852600000000, -0.0008532200000000 ] - [ -0.0022961800000000, -0.0018295900000000, -0.0018643200000000 ] - [ 0.0010398600000000, 0.0009318600000000, 0.0009892300000000 ] - [ -0.0057885000000000, 0.0012755500000000, 0.0159802700000000 ] - [ -0.0045041800000000, -0.0001213000000000, 0.0016787900000000 ] - [ 0.0010218100000000, -0.0009957500000000, -0.0000879800000000 ] - [ -0.0019724900000000, 0.0020408400000000, -0.0019876700000000 ] - [ 0.0038762900000000, 0.0004259800000000, 0.0085057000000000 ] - [ -0.0026699400000000, 0.0002887300000000, -0.0015577800000000 ] - [ 0.0004437400000000, 0.0006041600000000, 0.0000566600000000 ] - [ -0.0051739000000000, 0.0061516300000000, 0.0113354400000000 ] - [ 0.0022127800000000, -0.0000718100000000, 0.0012377300000000 ] - [ 0.0129881600000000, 0.0099273100000000, -0.0473852500000000 ] - [ -0.0001085800000000, 0.0005770600000000, -0.0006763300000000 ] - [ 0.0006132900000000, 0.0001302100000000, 0.0012274500000000 ] - [ -0.0052424100000000, -0.0006608900000000, 0.0045012900000000 ] - [ 0.0005475000000000, 0.0000022000000000, 0.0020613400000000 ] - [ 0.0084063000000000, 0.0212802400000000, -0.0023787600000000 ] - [ -0.0009600300000000, 0.0002422200000000, -0.0000019400000000 ] - [ 0.0004112300000000, -0.0008206100000000, 0.0000372300000000 ] - [ 0.0031234500000000, -0.0021092100000000, -0.0079684200000000 ] - [ 0.0020521400000000, 0.0001152200000000, 0.0000505900000000 ] - [ -0.0003327200000000, 0.0015758800000000, -0.0005889200000000 ] - [ 0.0014285200000000, -0.0006434300000000, 0.0010932100000000 ] - [ -0.0163319100000000, 0.1080169200000000, 0.2914349800000000 ] - [ -0.0002206400000000, -0.0004664400000000, 0.0002594700000000 ] - [ -0.0005960500000000, -0.0002179200000000, 0.0000374600000000 ] - [ 0.0012083300000000, -0.0000846900000000, -0.0018369000000000 ] - [ 0.0017526000000000, 0.0012153800000000, 0.0007841600000000 ] - [ -0.0001676900000000, -0.0008282900000000, 0.0001685800000000 ] - [ 0.0016667800000000, -0.0018682200000000, -0.0042503500000000 ] - [ -0.0009254800000000, -0.0010215700000000, -0.0008917700000000 ] - [ 0.0011275300000000, -0.0097317700000000, 0.0101283700000000 ] - [ 0.0010695700000000, 0.0008810900000000, 0.0003583800000000 ] - [ -0.0005519100000000, -0.0005268600000000, 0.0001397700000000 ] - [ 0.0040166400000000, 0.0023930500000000, -0.0066503700000000 ] - [ 0.0004238400000000, -0.0020244600000000, -0.0017915500000000 ] - [ -0.0002405900000000, 0.0000443700000000, 0.0019667600000000 ] - [ -0.0004675500000000, -0.0005503200000000, -0.0002758900000000 ] - [ -0.0106812900000000, -0.0023106500000000, -0.0476465000000000 ] - [ -0.0111103000000000, -0.0241042100000000, -0.0069242900000000 ] - [ -0.0050946600000000, 0.0012706900000000, -0.0030630900000000 ] - [ -0.0007934000000000, -0.0002340500000000, -0.0007636400000000 ] - [ 0.0017422500000000, 0.0003784200000000, -0.0032054500000000 ] - [ 0.0023596000000000, -0.0002425200000000, 0.0016366200000000 ] - [ -0.0000529500000000, 0.0011120000000000, 0.0005454300000000 ] - [ -0.0003160100000000, -0.0051380500000000, -0.0022300800000000 ] - [ -0.0014323100000000, 0.0007997300000000, -0.0013405800000000 ] - [ -0.0012639600000000, -0.0009822500000000, 0.0000567300000000 ] - [ -0.0016843900000000, -0.0015077700000000, -0.0029235100000000 ] - [ 0.0001401700000000, -0.0004011700000000, -0.0010516100000000 ] - [ -0.0002735400000000, 0.0003141500000000, 0.0009721200000000 ] - [ 0.0015426400000000, -0.0001360500000000, 0.0004679500000000 ] - [ 0.0029930000000000, 0.0044642500000000, -0.0010444600000000 ] - [ -0.0008952000000000, -0.0012692900000000, -0.0000620800000000 ] - [ -0.0040555300000000, 0.0006559800000000, -0.0058156300000000 ] - [ 0.0049297400000000, -0.0000230000000000, 0.0005605300000000 ] - [ -0.0005465000000000, 0.0000109000000000, 0.0005818300000000 ] - [ 0.0032941300000000, -0.0023767400000000, -0.0006196200000000 ] - [ 0.0074083800000000, -0.0367323700000000, -0.0174445900000000 ] - [ 0.0014216000000000, -0.0046629000000000, 0.0006387000000000 ] - [ 0.0012967500000000, 0.0012598100000000, 0.0018001000000000 ] - [ -0.0001950600000000, 0.0006180800000000, -0.0011732100000000 ] - [ -0.0062514900000000, 0.0011383700000000, 0.0016958500000000 ] - [ -0.0016418700000000, -0.0020647500000000, 0.0034604500000000 ] - [ -0.0000706000000000, 0.0004525900000000, 0.0012499400000000 ] - [ 0.0021463700000000, -0.0026355800000000, -0.0074992900000000 ] - [ 0.0006591300000000, 0.0017893600000000, -0.0032570200000000 ]- atom: 37 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ 0.0000513800000000, -0.0002286200000000, 0.0008000900000000 ] - [ -0.0002268300000000, -0.0002476600000000, -0.0010622800000000 ] - [ 0.0064309800000000, -0.0075366600000000, 0.0072530700000000 ] - [ 0.0003543600000000, 0.0010908900000000, -0.0002009600000000 ] - [ -0.0022697500000000, 0.0006490400000000, 0.0003605800000000 ] - [ 0.0022248400000000, 0.0016148300000000, 0.0031231300000000 ] - [ -0.0014463000000000, 0.0006695800000000, -0.0004017800000000 ] - [ -0.0077483600000000, 0.0091473000000000, -0.0021666700000000 ] - [ 0.0030653400000000, 0.0001875700000000, 0.0010059300000000 ] - [ 0.0706542200000000, -0.0405615900000000, -0.0047701800000000 ] - [ -0.0001720500000000, 0.0012220200000000, 0.0004772800000000 ] - [ 0.0022500600000000, 0.0004726700000000, -0.0007705200000000 ] - [ -0.0009440500000000, 0.0085112600000000, -0.0076720200000000 ] - [ -0.0034393700000000, 0.0008828100000000, -0.0002115700000000 ] - [ 0.0002215500000000, -0.0009579000000000, -0.0033838900000000 ] - [ -0.0026549600000000, 0.0012146800000000, 0.0011694000000000 ] - [ 0.0503845000000000, -0.0111544300000000, 0.0073865600000000 ] - [ -0.0019219600000000, 0.0022530200000000, -0.0005131500000000 ] - [ -0.0006129400000000, -0.0005116100000000, -0.0016659300000000 ] - [ -0.0000036700000000, 0.0009298100000000, 0.0003435800000000 ] - [ -0.0036539100000000, 0.0003349100000000, 0.0004684100000000 ] - [ 0.0046318500000000, -0.0019197600000000, 0.0033156700000000 ] - [ 0.0011566100000000, 0.0003043500000000, 0.0009482700000000 ] - [ -0.0018592800000000, -0.0002614100000000, -0.0035124100000000 ] - [ -0.0007866800000000, 0.0045964600000000, 0.0011466500000000 ] - [ 0.0037230100000000, -0.0022077200000000, 0.0004182500000000 ] - [ -0.0001006900000000, 0.0019959300000000, -0.0010571600000000 ] - [ -0.0017208000000000, -0.0003579100000000, 0.0002112800000000 ] - [ 0.0031924600000000, 0.0003655100000000, 0.0023479300000000 ] - [ -0.0030454100000000, -0.0024992000000000, 0.0000101800000000 ] - [ 0.0070131700000000, -0.0017966800000000, 0.0018720500000000 ] - [ 0.0010911400000000, 0.0005439800000000, 0.0009907900000000 ] - [ 0.0037632800000000, -0.0002947800000000, -0.0005247500000000 ] - [ -0.0014389800000000, -0.0002790200000000, -0.0002800700000000 ] - [ -0.0009575800000000, 0.0008923000000000, -0.0020423000000000 ] - [ 0.0005472500000000, -0.0005391500000000, 0.0010982800000000 ] - [ -0.1508283500000000, 0.1165985000000000, -0.0285670000000000 ] - [ 0.0004382800000000, -0.0002808600000000, -0.0000488500000000 ] - [ -0.0003443400000000, -0.0004496500000000, 0.0016684200000000 ] - [ -0.0001125300000000, -0.0013361700000000, -0.0005719300000000 ] - [ 0.0015336300000000, 0.0002039700000000, -0.0012303700000000 ] - [ -0.0124313000000000, -0.0027010000000000, 0.0001832600000000 ] - [ 0.0000969600000000, -0.0008704200000000, -0.0004437400000000 ] - [ -0.0001178300000000, 0.0001974300000000, 0.0019998400000000 ] - [ 0.0001806300000000, 0.0014108400000000, -0.0001768900000000 ] - [ 0.0018530300000000, -0.0187308300000000, -0.0166153500000000 ] - [ -0.0003672200000000, -0.0001837300000000, 0.0002838400000000 ] - [ 0.0001380400000000, -0.0000254900000000, -0.0003373400000000 ] - [ 0.0016924300000000, -0.0001991700000000, -0.0006489600000000 ] - [ 0.0009535600000000, -0.0013118200000000, -0.0027202100000000 ] - [ -0.0001186900000000, -0.0006572500000000, 0.0002952900000000 ] - [ 0.0015906900000000, -0.0007349300000000, 0.0052399400000000 ] - [ -0.0092659700000000, 0.0097758900000000, -0.0050059800000000 ] - [ 0.0009298100000000, -0.0047640100000000, 0.0000656900000000 ] - [ 0.0003807400000000, -0.0000179100000000, 0.0003572800000000 ] - [ -0.0003741800000000, -0.0009450300000000, -0.0005537500000000 ] - [ -0.0004667900000000, -0.0007953100000000, 0.0003663200000000 ] - [ 0.0003834800000000, -0.0008590100000000, -0.0005939300000000 ] - [ 0.0007207000000000, -0.0005314300000000, 0.0003260000000000 ] - [ -0.0110137400000000, 0.0033999200000000, 0.0022039200000000 ] - [ -0.0010075200000000, -0.0005061000000000, -0.0007191700000000 ] - [ 0.0324032100000000, -0.0275917500000000, 0.0145044800000000 ] - [ 0.0003707800000000, -0.0003828200000000, 0.0000486200000000 ] - [ -0.0023766900000000, 0.0002616900000000, -0.0020986800000000 ] - [ 0.0200861300000000, -0.0305839600000000, 0.0271348900000000 ] - [ 0.0014082600000000, -0.0002487000000000, 0.0002683400000000 ] - [ 0.0002622300000000, -0.0000407200000000, 0.0013817200000000 ] - [ 0.0020856800000000, 0.0003732500000000, 0.0012022900000000 ] - [ -0.0003869400000000, 0.0002327300000000, -0.0000031100000000 ] - [ 0.0012677000000000, -0.0006821500000000, -0.0000143600000000 ] - [ 0.0011520500000000, 0.0028017800000000, 0.0000995000000000 ] - [ 0.0049724900000000, -0.0027757600000000, -0.0014731900000000 ] - [ -0.0012211900000000, -0.0016543900000000, -0.0020304900000000 ] - [ 0.0002718000000000, 0.0004914200000000, -0.0004568500000000 ] - [ -0.0096179500000000, -0.0038668600000000, 0.0017454600000000 ] - [ -0.0008735500000000, 0.0014549700000000, 0.0004233000000000 ]- atom: 37 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ -0.0002966800000000, -0.0004930100000000, -0.0012076700000000 ] - [ 0.0002648100000000, -0.0006984700000000, 0.0015972700000000 ] - [ -0.0064263400000000, 0.0064853800000000, -0.0078160500000000 ] - [ -0.0003930900000000, -0.0001503600000000, -0.0003343600000000 ] - [ 0.0023155300000000, 0.0002870900000000, 0.0002121400000000 ] - [ -0.0007098400000000, -0.0008891600000000, -0.0027196400000000 ] - [ -0.0000911400000000, 0.0000467700000000, -0.0000186600000000 ] - [ 0.0062126600000000, -0.0098182300000000, 0.0017715100000000 ] - [ -0.0015989400000000, -0.0008132600000000, -0.0005849300000000 ] - [ -0.0692721700000000, 0.0368078100000000, 0.0056046100000000 ] - [ 0.0004563700000000, -0.0005076000000000, -0.0000463300000000 ] - [ -0.0025002400000000, 0.0002459600000000, 0.0003505500000000 ] - [ 0.0017058700000000, -0.0089683100000000, 0.0087753200000000 ] - [ 0.0026206200000000, -0.0013357200000000, -0.0009237200000000 ] - [ -0.0010278800000000, 0.0014388000000000, 0.0022749400000000 ] - [ 0.0034422500000000, -0.0007524600000000, -0.0000488900000000 ] - [ -0.0505267100000000, 0.0115184900000000, -0.0069934100000000 ] - [ 0.0018509300000000, -0.0020780600000000, 0.0001605500000000 ] - [ 0.0005412800000000, 0.0003667000000000, 0.0013242900000000 ] - [ 0.0000641000000000, -0.0010905400000000, 0.0000077000000000 ] - [ 0.0026017800000000, 0.0002256600000000, -0.0015164400000000 ] - [ -0.0036473600000000, 0.0024908900000000, -0.0022751800000000 ] - [ -0.0001187100000000, -0.0009166300000000, 0.0001007700000000 ] - [ 0.0008141900000000, -0.0003335400000000, 0.0024339500000000 ] - [ -0.0002174100000000, -0.0041849900000000, -0.0007951200000000 ] - [ -0.0030307400000000, 0.0026954100000000, -0.0004272500000000 ] - [ -0.0005608700000000, -0.0015315000000000, 0.0010649700000000 ] - [ 0.0010402200000000, -0.0001189800000000, -0.0002127500000000 ] - [ -0.0024819100000000, -0.0008377800000000, -0.0023230700000000 ] - [ 0.0019028300000000, 0.0019363400000000, -0.0007313800000000 ] - [ -0.0058021700000000, 0.0012063000000000, -0.0011254400000000 ] - [ 0.0000917200000000, 0.0000119600000000, -0.0002664500000000 ] - [ -0.0031306500000000, 0.0003978600000000, 0.0005349500000000 ] - [ 0.0008208400000000, 0.0003596800000000, 0.0002570600000000 ] - [ 0.0003291600000000, -0.0009340100000000, 0.0020380600000000 ] - [ 0.0000837300000000, 0.0004584700000000, -0.0010716100000000 ] - [ 0.1498454700000000, -0.1123011500000000, 0.0270996000000000 ] - [ -0.0004362500000000, 0.0015201000000000, 0.0007147700000000 ] - [ 0.0003488700000000, -0.0007967600000000, -0.0009990800000000 ] - [ 0.0001060200000000, 0.0000903600000000, -0.0001018400000000 ] - [ -0.0013298600000000, 0.0001294000000000, 0.0006782600000000 ] - [ 0.0121039800000000, 0.0032032400000000, 0.0002603200000000 ] - [ -0.0003154900000000, 0.0005553200000000, 0.0009858900000000 ] - [ 0.0003251800000000, -0.0005188500000000, -0.0025280100000000 ] - [ 0.0001277200000000, -0.0015781000000000, -0.0008913400000000 ] - [ -0.0023021200000000, 0.0184340100000000, 0.0175721100000000 ] - [ 0.0000505100000000, 0.0003689300000000, 0.0007780700000000 ] - [ 0.0001619600000000, 0.0002192700000000, -0.0007420700000000 ] - [ -0.0006755300000000, 0.0006560300000000, 0.0002899300000000 ] - [ -0.0021304200000000, 0.0018804600000000, 0.0020179500000000 ] - [ -0.0008873100000000, 0.0002027300000000, 0.0000798600000000 ] - [ -0.0005664000000000, 0.0002831700000000, -0.0055942600000000 ] - [ 0.0092826500000000, -0.0101329400000000, 0.0049132900000000 ] - [ -0.0010149400000000, 0.0047176900000000, 0.0002011400000000 ] - [ -0.0004596600000000, 0.0000178800000000, -0.0000810600000000 ] - [ 0.0004564100000000, 0.0009502400000000, 0.0002774000000000 ] - [ -0.0001793300000000, 0.0004968800000000, 0.0004279500000000 ] - [ -0.0004859000000000, 0.0004095300000000, -0.0003035000000000 ] - [ -0.0000657900000000, 0.0008297000000000, -0.0011118500000000 ] - [ 0.0103771300000000, -0.0030943200000000, -0.0010989300000000 ] - [ 0.0008617700000000, 0.0008502300000000, 0.0006283000000000 ] - [ -0.0317080300000000, 0.0275072000000000, -0.0141208100000000 ] - [ -0.0002491600000000, -0.0000116300000000, 0.0000230900000000 ] - [ 0.0022552100000000, -0.0006612200000000, 0.0020017600000000 ] - [ -0.0204685100000000, 0.0314548200000000, -0.0284170500000000 ] - [ -0.0012903900000000, 0.0006930700000000, 0.0006334300000000 ] - [ -0.0001430600000000, -0.0004162200000000, -0.0004797400000000 ] - [ -0.0014423800000000, -0.0006743700000000, -0.0020231800000000 ] - [ 0.0002038200000000, -0.0001542000000000, 0.0005245600000000 ] - [ -0.0010664500000000, 0.0007596000000000, -0.0004991900000000 ] - [ -0.0009505400000000, -0.0028862100000000, -0.0006196300000000 ] - [ -0.0047135200000000, 0.0029509000000000, 0.0021673300000000 ] - [ 0.0005319700000000, 0.0010243100000000, 0.0017397100000000 ] - [ 0.0003833200000000, -0.0011094400000000, 0.0006967800000000 ] - [ 0.0099271700000000, 0.0044337500000000, -0.0015015200000000 ] - [ 0.0002058600000000, -0.0008303500000000, -0.0006687200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0035270700000000, -0.0043268400000000, -0.0018816500000000 ] - [ -0.0012331800000000, -0.0037385900000000, -0.0008176200000000 ] - [ -0.0085517500000000, 0.0127934500000000, -0.0117039300000000 ] - [ -0.0011738700000000, -0.0044563600000000, 0.0016661900000000 ] - [ 0.0003294200000000, 0.0042501000000000, 0.0009652400000000 ] - [ 0.0007578000000000, 0.0021467000000000, -0.0024741700000000 ] - [ -0.0010528500000000, -0.0012214700000000, -0.0002645400000000 ] - [ 0.0030783600000000, -0.0056586800000000, 0.0016983200000000 ] - [ 0.0063856800000000, -0.0158992400000000, 0.0007624700000000 ] - [ -0.0363099900000000, 0.1045425100000000, 0.0042457400000000 ] - [ 0.0001951400000000, -0.0029454000000000, 0.0010549600000000 ] - [ -0.0000740600000000, 0.0040348900000000, -0.0005559200000000 ] - [ 0.0029182500000000, -0.0064023100000000, 0.0064685800000000 ] - [ -0.0019090300000000, -0.0028015700000000, 0.0000267600000000 ] - [ -0.0017486700000000, -0.0013645900000000, -0.0045811500000000 ] - [ -0.0004436400000000, -0.0002018700000000, 0.0000505000000000 ] - [ -0.0121169100000000, 0.0722644700000000, -0.0359618400000000 ] - [ 0.0004825000000000, -0.0048770500000000, 0.0000451300000000 ] - [ -0.0002880200000000, 0.0015183800000000, 0.0002955600000000 ] - [ -0.0004276600000000, -0.0024099300000000, 0.0007813400000000 ] - [ -0.0002050800000000, 0.0015286000000000, -0.0016357900000000 ] - [ -0.0138441200000000, -0.0084137900000000, -0.0019486400000000 ] - [ 0.0002877600000000, -0.0010709000000000, -0.0002176200000000 ] - [ 0.0004170900000000, -0.0014114900000000, 0.0005429600000000 ] - [ 0.0033573000000000, 0.0024051700000000, 0.0042225600000000 ] - [ -0.0026017300000000, 0.0023544900000000, -0.0002167800000000 ] - [ 0.0040576500000000, 0.0011241700000000, -0.0017207100000000 ] - [ 0.0001602600000000, 0.0012493500000000, 0.0011818600000000 ] - [ 0.0017811100000000, -0.0006363300000000, 0.0009946000000000 ] - [ -0.0045193500000000, 0.0041212100000000, -0.0024164800000000 ] - [ -0.0022320400000000, 0.0004146700000000, -0.0012726400000000 ] - [ 0.0012404400000000, 0.0019765800000000, 0.0010151700000000 ] - [ 0.0004275800000000, -0.0026112300000000, -0.0005829800000000 ] - [ 0.0025248300000000, 0.0069621700000000, -0.0004058300000000 ] - [ 0.0017380600000000, -0.0018908400000000, 0.0021432500000000 ] - [ 0.0003348900000000, 0.0015760200000000, -0.0004098000000000 ] - [ 0.1117663400000000, -0.3124285900000000, 0.0907657600000000 ] - [ 0.0009061800000000, 0.0043846900000000, 0.0011001800000000 ] - [ 0.0001788900000000, -0.0030555700000000, -0.0003211700000000 ] - [ 0.0007087700000000, 0.0019063100000000, -0.0007066800000000 ] - [ 0.0016412100000000, 0.0014495200000000, -0.0000446600000000 ] - [ 0.0005793100000000, 0.0509138900000000, -0.0143029700000000 ] - [ -0.0006390300000000, 0.0016866100000000, 0.0010651100000000 ] - [ -0.0006384200000000, -0.0013301200000000, 0.0010965400000000 ] - [ 0.0013362600000000, 0.0022802600000000, 0.0010445300000000 ] - [ -0.0165117400000000, 0.0172154300000000, 0.0277250900000000 ] - [ 0.0004424200000000, 0.0023547600000000, -0.0007777300000000 ] - [ 0.0003823000000000, -0.0015170600000000, -0.0005678900000000 ] - [ 0.0005391900000000, 0.0007593900000000, 0.0006704700000000 ] - [ -0.0007843000000000, -0.0007067900000000, 0.0005920900000000 ] - [ 0.0000007700000000, 0.0012270000000000, -0.0005161100000000 ] - [ -0.0003870700000000, -0.0004664100000000, -0.0046489200000000 ] - [ 0.0067875200000000, 0.0507473900000000, -0.0298534600000000 ] - [ -0.0022067100000000, 0.0036823300000000, 0.0000364200000000 ] - [ -0.0006637100000000, 0.0003827000000000, -0.0003156600000000 ] - [ -0.0003534900000000, 0.0001775800000000, 0.0001585700000000 ] - [ 0.0004940300000000, 0.0031729500000000, -0.0003062900000000 ] - [ 0.0005296400000000, 0.0009864900000000, -0.0004498400000000 ] - [ 0.0010852100000000, 0.0031761400000000, -0.0010232000000000 ] - [ 0.0021979600000000, -0.0134797700000000, -0.0043329300000000 ] - [ 0.0031368500000000, 0.0090572000000000, 0.0019792500000000 ] - [ -0.0233247700000000, 0.0056314200000000, -0.0074581100000000 ] - [ 0.0002066300000000, 0.0014244500000000, -0.0001641400000000 ] - [ 0.0005056000000000, -0.0036804200000000, 0.0006239500000000 ] - [ -0.0253107900000000, 0.0164678400000000, -0.0213919400000000 ] - [ 0.0004787300000000, 0.0025862100000000, 0.0009558000000000 ] - [ 0.0006231300000000, -0.0014247300000000, 0.0013690200000000 ] - [ 0.0003762800000000, -0.0027314200000000, -0.0007524600000000 ] - [ -0.0001105400000000, -0.0013250100000000, 0.0014420900000000 ] - [ -0.0004737400000000, 0.0012176300000000, 0.0054024200000000 ] - [ 0.0015460300000000, -0.0085631300000000, -0.0027336600000000 ] - [ -0.0024836000000000, 0.0088389100000000, -0.0038063300000000 ] - [ -0.0001906400000000, 0.0037922500000000, 0.0012604600000000 ] - [ 0.0001380100000000, -0.0038877800000000, 0.0010891600000000 ] - [ -0.0003795100000000, 0.0101659000000000, -0.0015396500000000 ] - [ -0.0003443100000000, -0.0040129100000000, -0.0014562200000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0032361400000000, 0.0036218900000000, 0.0014456800000000 ] - [ 0.0012697200000000, 0.0028024700000000, 0.0013489700000000 ] - [ 0.0086178500000000, -0.0139155500000000, 0.0111899600000000 ] - [ 0.0011458500000000, 0.0054195200000000, -0.0022163200000000 ] - [ -0.0002963600000000, -0.0033099500000000, -0.0004257800000000 ] - [ 0.0007840600000000, -0.0013905400000000, 0.0028945600000000 ] - [ -0.0004868800000000, 0.0019346200000000, -0.0001557900000000 ] - [ -0.0046272000000000, 0.0049574500000000, -0.0021305200000000 ] - [ -0.0047931900000000, 0.0152003500000000, -0.0003554300000000 ] - [ 0.0418252600000000, -0.1127751100000000, -0.0034349100000000 ] - [ 0.0000817800000000, 0.0036671800000000, -0.0006337200000000 ] - [ -0.0001770000000000, -0.0033212100000000, 0.0001421800000000 ] - [ -0.0021484800000000, 0.0059863600000000, -0.0054049100000000 ] - [ 0.0011114300000000, 0.0023236300000000, -0.0011539200000000 ] - [ 0.0009539000000000, 0.0018340600000000, 0.0034771700000000 ] - [ 0.0012329300000000, 0.0006959900000000, 0.0010721700000000 ] - [ 0.0113179300000000, -0.0698945000000000, 0.0328122200000000 ] - [ -0.0005529100000000, 0.0050444200000000, -0.0004034400000000 ] - [ 0.0002177500000000, -0.0016930400000000, -0.0006549600000000 ] - [ 0.0004956000000000, 0.0022697500000000, -0.0004297700000000 ] - [ -0.0008555700000000, -0.0009295300000000, 0.0005827800000000 ] - [ 0.0149992400000000, 0.0090177600000000, 0.0030201100000000 ] - [ 0.0007601900000000, 0.0004592900000000, 0.0012787200000000 ] - [ -0.0014626900000000, 0.0008325800000000, -0.0016112200000000 ] - [ -0.0044031000000000, -0.0019599900000000, -0.0038867000000000 ] - [ 0.0033002900000000, -0.0018874400000000, 0.0002156200000000 ] - [ -0.0047632600000000, -0.0006305600000000, 0.0017295100000000 ] - [ -0.0008521400000000, -0.0017221500000000, -0.0011879700000000 ] - [ -0.0010839400000000, 0.0001549800000000, -0.0009838500000000 ] - [ 0.0033008600000000, -0.0047060800000000, 0.0016913400000000 ] - [ 0.0034329600000000, -0.0009721600000000, 0.0020102300000000 ] - [ -0.0000594500000000, -0.0014166000000000, -0.0002930000000000 ] - [ 0.0002125600000000, 0.0026887700000000, 0.0006035200000000 ] - [ -0.0031827700000000, -0.0069194900000000, 0.0003851600000000 ] - [ -0.0023880000000000, 0.0018538400000000, -0.0021634000000000 ] - [ 0.0002968900000000, -0.0016701000000000, 0.0004319900000000 ] - [ -0.1170807200000000, 0.3193828500000000, -0.0879835700000000 ] - [ -0.0008942300000000, -0.0031444200000000, -0.0004239800000000 ] - [ -0.0001718100000000, 0.0018204900000000, 0.0009949300000000 ] - [ -0.0007186400000000, -0.0031623900000000, 0.0000325500000000 ] - [ -0.0014156300000000, -0.0011413000000000, -0.0004956200000000 ] - [ -0.0006969700000000, -0.0517074000000000, 0.0152359700000000 ] - [ 0.0004188700000000, -0.0020038800000000, -0.0005287500000000 ] - [ 0.0008468400000000, 0.0010017300000000, -0.0016369200000000 ] - [ -0.0010173500000000, -0.0024708500000000, -0.0021026700000000 ] - [ 0.0164929700000000, -0.0175012500000000, -0.0270344500000000 ] - [ -0.0007663900000000, -0.0021834400000000, 0.0018520200000000 ] - [ -0.0000715700000000, 0.0016978900000000, -0.0005006100000000 ] - [ 0.0004787400000000, -0.0003170600000000, -0.0010279300000000 ] - [ -0.0003938100000000, 0.0012483600000000, -0.0013206700000000 ] - [ -0.0010149600000000, -0.0016772000000000, 0.0008813800000000 ] - [ 0.0014118800000000, 0.0000022900000000, 0.0042992400000000 ] - [ -0.0064680800000000, -0.0499495600000000, 0.0288965900000000 ] - [ 0.0021395500000000, -0.0036822200000000, 0.0002460800000000 ] - [ 0.0005944400000000, -0.0003699300000000, 0.0005968800000000 ] - [ 0.0004243700000000, -0.0001931600000000, -0.0004377900000000 ] - [ -0.0011496500000000, -0.0034894200000000, 0.0011044200000000 ] - [ -0.0006421500000000, -0.0014522900000000, -0.0004535800000000 ] - [ -0.0004352500000000, -0.0028849800000000, 0.0002349800000000 ] - [ -0.0028865400000000, 0.0137632900000000, 0.0055697800000000 ] - [ -0.0032533500000000, -0.0086370200000000, -0.0020304500000000 ] - [ 0.0236275300000000, -0.0051217400000000, 0.0075620600000000 ] - [ -0.0000800200000000, -0.0018209500000000, 0.0002384500000000 ] - [ -0.0006256300000000, 0.0032904300000000, -0.0007424100000000 ] - [ 0.0250344900000000, -0.0161202600000000, 0.0203516500000000 ] - [ -0.0003641200000000, -0.0021336800000000, -0.0000532100000000 ] - [ -0.0005115500000000, 0.0009837800000000, -0.0004712200000000 ] - [ 0.0002742700000000, 0.0024551900000000, -0.0000413800000000 ] - [ -0.0000900100000000, 0.0014164300000000, -0.0009160700000000 ] - [ 0.0006812800000000, -0.0011635300000000, -0.0059606800000000 ] - [ -0.0013661600000000, 0.0085046600000000, 0.0022347500000000 ] - [ 0.0025365800000000, -0.0087744500000000, 0.0043889300000000 ] - [ -0.0004975400000000, -0.0044336200000000, -0.0015409300000000 ] - [ 0.0005251600000000, 0.0032715000000000, -0.0008372700000000 ] - [ 0.0009757600000000, -0.0096019500000000, 0.0018023300000000 ] - [ -0.0003108200000000, 0.0046481700000000, 0.0012108900000000 ]- atom: 37 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ 0.0013196900000000, -0.0001895100000000, 0.0009893200000000 ] - [ 0.0000475300000000, -0.0003928900000000, 0.0003621500000000 ] - [ 0.0019072000000000, -0.0101960100000000, -0.0076411100000000 ] - [ -0.0000349700000000, 0.0011996700000000, -0.0010171100000000 ] - [ 0.0007039700000000, 0.0006154900000000, 0.0004468900000000 ] - [ 0.0043281600000000, -0.0042726300000000, -0.0021642700000000 ] - [ -0.0007167900000000, 0.0004024000000000, -0.0003108200000000 ] - [ -0.0004999100000000, 0.0012116100000000, -0.0012359600000000 ] - [ -0.0015655000000000, 0.0044989500000000, -0.0005877700000000 ] - [ -0.0268774300000000, 0.0134740500000000, 0.0535063600000000 ] - [ 0.0008475400000000, -0.0002492100000000, -0.0010624500000000 ] - [ -0.0035999900000000, -0.0000974600000000, -0.0039463100000000 ] - [ -0.0012455300000000, 0.0004388900000000, -0.0010073800000000 ] - [ 0.0010371000000000, 0.0010010700000000, -0.0020200600000000 ] - [ -0.0014260700000000, 0.0003307200000000, 0.0014339400000000 ] - [ 0.0017407600000000, -0.0014602500000000, 0.0007769300000000 ] - [ -0.0130145500000000, -0.0216218800000000, 0.0883272700000000 ] - [ 0.0000827700000000, 0.0008769200000000, 0.0000930500000000 ] - [ -0.0009849600000000, 0.0010456600000000, -0.0006772000000000 ] - [ 0.0008415200000000, -0.0013057300000000, -0.0003115400000000 ] - [ -0.0005794400000000, -0.0005099200000000, 0.0003659000000000 ] - [ 0.0053579300000000, 0.0036508800000000, 0.0028015100000000 ] - [ -0.0002838300000000, -0.0038444400000000, -0.0007980600000000 ] - [ -0.0022268800000000, -0.0006723500000000, -0.0023009600000000 ] - [ -0.0006870700000000, -0.0003767300000000, -0.0026725700000000 ] - [ 0.0014854500000000, -0.0001274200000000, -0.0001241700000000 ] - [ -0.0022011100000000, -0.0015118500000000, 0.0008673800000000 ] - [ 0.0008543500000000, 0.0004602400000000, -0.0001942100000000 ] - [ 0.0001057900000000, -0.0002135600000000, 0.0007339300000000 ] - [ 0.0011669900000000, -0.0014907400000000, 0.0004732700000000 ] - [ 0.0005902400000000, -0.0007389200000000, 0.0016620200000000 ] - [ 0.0007893600000000, 0.0001349600000000, 0.0000211700000000 ] - [ -0.0000809500000000, 0.0008430100000000, -0.0005637000000000 ] - [ -0.0012946600000000, -0.0024489800000000, -0.0003151400000000 ] - [ -0.0007025700000000, 0.0047610900000000, 0.0050596800000000 ] - [ 0.0006002200000000, 0.0001072900000000, 0.0003117000000000 ] - [ 0.0307426700000000, 0.0399005100000000, -0.1974244400000000 ] - [ -0.0005112900000000, 0.0002530700000000, -0.0001590800000000 ] - [ 0.0013744700000000, -0.0013063200000000, 0.0013750700000000 ] - [ -0.0001825700000000, -0.0000154000000000, 0.0003928500000000 ] - [ -0.0007291400000000, 0.0004444900000000, -0.0007433800000000 ] - [ 0.0039914000000000, -0.0227007800000000, -0.0037499800000000 ] - [ -0.0009714600000000, 0.0013676400000000, 0.0013187300000000 ] - [ 0.0018512300000000, 0.0009583300000000, 0.0010798900000000 ] - [ 0.0000438000000000, 0.0001667300000000, -0.0011549900000000 ] - [ -0.0147056400000000, 0.0290999100000000, 0.0127052700000000 ] - [ -0.0003582100000000, -0.0003069400000000, 0.0015296300000000 ] - [ 0.0001097500000000, 0.0003836300000000, 0.0012252600000000 ] - [ 0.0002573700000000, 0.0006151200000000, -0.0009249500000000 ] - [ -0.0031256700000000, 0.0018109400000000, 0.0009455400000000 ] - [ -0.0003375400000000, 0.0000909200000000, 0.0019549200000000 ] - [ 0.0019715900000000, -0.0007183500000000, 0.0010440100000000 ] - [ 0.0001825500000000, -0.0254818700000000, 0.0038205200000000 ] - [ 0.0002604900000000, -0.0009988200000000, -0.0004677400000000 ] - [ 0.0000592200000000, -0.0003103100000000, 0.0006374300000000 ] - [ -0.0002487500000000, 0.0022228200000000, 0.0005482800000000 ] - [ -0.0005264000000000, -0.0002866100000000, 0.0004920300000000 ] - [ -0.0005459700000000, 0.0004414500000000, 0.0000442200000000 ] - [ 0.0003287700000000, -0.0000631700000000, -0.0002982100000000 ] - [ 0.0022632400000000, -0.0005603700000000, 0.0465656400000000 ] - [ -0.0012638700000000, -0.0023123400000000, -0.0005551700000000 ] - [ 0.0073578900000000, -0.0031626600000000, -0.0051254100000000 ] - [ -0.0000864500000000, -0.0001179700000000, 0.0002740100000000 ] - [ -0.0013695800000000, 0.0014550700000000, 0.0085604000000000 ] - [ 0.0081828600000000, -0.0021545100000000, -0.0046065000000000 ] - [ -0.0003939200000000, -0.0003879500000000, 0.0004129400000000 ] - [ 0.0012185600000000, 0.0001456100000000, 0.0002143800000000 ] - [ -0.0000287400000000, -0.0004651400000000, -0.0011571300000000 ] - [ -0.0000801400000000, -0.0003087200000000, -0.0008070500000000 ] - [ 0.0010593800000000, 0.0026485500000000, -0.0048700900000000 ] - [ -0.0007357200000000, -0.0016306700000000, 0.0024231200000000 ] - [ -0.0023388100000000, -0.0021564200000000, 0.0051808200000000 ] - [ -0.0033263200000000, -0.0007946500000000, -0.0047046400000000 ] - [ 0.0002076600000000, -0.0002791700000000, -0.0006707900000000 ] - [ 0.0049273700000000, 0.0002666800000000, 0.0047636300000000 ] - [ -0.0003084100000000, 0.0009152100000000, 0.0006293100000000 ]- atom: 37 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ -0.0016040000000000, -0.0005324500000000, -0.0014241000000000 ] - [ -0.0000126100000000, -0.0005599200000000, 0.0001812600000000 ] - [ -0.0019753900000000, 0.0093461300000000, 0.0069757500000000 ] - [ -0.0000063600000000, -0.0002720800000000, 0.0004906500000000 ] - [ -0.0006717300000000, 0.0003382600000000, 0.0000777000000000 ] - [ -0.0027842600000000, 0.0049576900000000, 0.0025933900000000 ] - [ -0.0008250500000000, 0.0003110300000000, -0.0001101100000000 ] - [ -0.0009907600000000, -0.0019878800000000, 0.0008218100000000 ] - [ 0.0030990900000000, -0.0052057100000000, 0.0010267300000000 ] - [ 0.0267752900000000, -0.0139137600000000, -0.0525726600000000 ] - [ -0.0005736000000000, 0.0009594600000000, 0.0015010500000000 ] - [ 0.0032911300000000, 0.0008157600000000, 0.0035048700000000 ] - [ 0.0020470900000000, -0.0009130900000000, 0.0021129000000000 ] - [ -0.0018342100000000, -0.0014916500000000, 0.0009056600000000 ] - [ 0.0006238900000000, 0.0001408500000000, -0.0025845400000000 ] - [ -0.0009247500000000, 0.0019245100000000, 0.0003499200000000 ] - [ 0.0116732800000000, 0.0248825400000000, -0.0909721500000000 ] - [ -0.0001408000000000, -0.0007380300000000, -0.0004454700000000 ] - [ 0.0009188500000000, -0.0011998400000000, 0.0003202400000000 ] - [ -0.0007726000000000, 0.0011302600000000, 0.0006714600000000 ] - [ -0.0004643100000000, 0.0011003000000000, -0.0014193300000000 ] - [ -0.0043860800000000, -0.0031058500000000, -0.0017572200000000 ] - [ 0.0013363400000000, 0.0032735200000000, 0.0018548300000000 ] - [ 0.0011786100000000, 0.0000761800000000, 0.0012568600000000 ] - [ -0.0003062600000000, 0.0008444000000000, 0.0030590000000000 ] - [ -0.0007992200000000, 0.0006083400000000, 0.0001265700000000 ] - [ 0.0015277600000000, 0.0019810500000000, -0.0008800100000000 ] - [ -0.0015508100000000, -0.0009370100000000, 0.0002008000000000 ] - [ 0.0005735900000000, -0.0002595900000000, -0.0007448700000000 ] - [ -0.0023477000000000, 0.0009352600000000, -0.0011989300000000 ] - [ 0.0005465000000000, 0.0001898100000000, -0.0009548600000000 ] - [ 0.0003963300000000, 0.0004198500000000, 0.0007150300000000 ] - [ 0.0007040700000000, -0.0007610500000000, 0.0005958400000000 ] - [ 0.0006754700000000, 0.0025569300000000, 0.0002918500000000 ] - [ 0.0000847100000000, -0.0048857500000000, -0.0050916000000000 ] - [ 0.0000296600000000, -0.0001857800000000, -0.0002970100000000 ] - [ -0.0286430900000000, -0.0419810500000000, 0.2006926800000000 ] - [ 0.0005195000000000, 0.0010059800000000, 0.0008367600000000 ] - [ -0.0013620100000000, 0.0000463900000000, -0.0007080800000000 ] - [ 0.0001762300000000, -0.0012270200000000, -0.0010644300000000 ] - [ 0.0009393900000000, -0.0001209200000000, 0.0002072100000000 ] - [ -0.0041695900000000, 0.0230727600000000, 0.0041332500000000 ] - [ 0.0007615900000000, -0.0016963500000000, -0.0007836900000000 ] - [ -0.0016299600000000, -0.0012777000000000, -0.0016201900000000 ] - [ 0.0002689800000000, -0.0003575100000000, 0.0000834800000000 ] - [ 0.0145966400000000, -0.0297342300000000, -0.0117740700000000 ] - [ 0.0000459500000000, 0.0004963800000000, -0.0004692100000000 ] - [ 0.0002120900000000, -0.0001986000000000, -0.0022840800000000 ] - [ 0.0007557800000000, -0.0001584500000000, 0.0005616900000000 ] - [ 0.0019319500000000, -0.0012459400000000, -0.0016762000000000 ] - [ -0.0006814100000000, -0.0005417800000000, -0.0016035500000000 ] - [ -0.0009603500000000, 0.0002737800000000, -0.0014058600000000 ] - [ -0.0001003300000000, 0.0256785900000000, -0.0040964500000000 ] - [ -0.0003526400000000, 0.0010332300000000, 0.0007535100000000 ] - [ -0.0001369400000000, 0.0003044000000000, -0.0003580600000000 ] - [ 0.0003289900000000, -0.0022074600000000, -0.0008279300000000 ] - [ -0.0001197200000000, 0.0000002800000000, 0.0002998800000000 ] - [ 0.0004398800000000, -0.0008888700000000, -0.0009470200000000 ] - [ 0.0003209400000000, 0.0003745100000000, -0.0005015400000000 ] - [ -0.0030083400000000, 0.0008659500000000, -0.0468816400000000 ] - [ 0.0011407200000000, 0.0027198300000000, 0.0004823000000000 ] - [ -0.0074237900000000, 0.0037171700000000, 0.0050777800000000 ] - [ 0.0002183900000000, -0.0002822600000000, -0.0001988800000000 ] - [ 0.0012282800000000, -0.0018378500000000, -0.0085094600000000 ] - [ -0.0083351100000000, 0.0025503900000000, 0.0037668900000000 ] - [ 0.0004945300000000, 0.0008487700000000, 0.0004891700000000 ] - [ -0.0011171800000000, -0.0006111400000000, 0.0006960100000000 ] - [ 0.0006741400000000, 0.0001676200000000, 0.0003535200000000 ] - [ -0.0001169900000000, 0.0003816300000000, 0.0013278400000000 ] - [ -0.0008814800000000, -0.0025376700000000, 0.0043707000000000 ] - [ 0.0009329600000000, 0.0015334300000000, -0.0029686700000000 ] - [ 0.0020982600000000, 0.0020863800000000, -0.0046598400000000 ] - [ 0.0026931400000000, 0.0001883500000000, 0.0044846500000000 ] - [ 0.0004555300000000, -0.0003497900000000, 0.0009207900000000 ] - [ -0.0043520000000000, 0.0003690500000000, -0.0045004100000000 ] - [ -0.0003541000000000, -0.0003029600000000, -0.0008801400000000 ]- atom: 41 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ 0.0675863600000000, -0.0383997600000000, -0.0160398200000000 ] - [ 0.0074269600000000, 0.0022042500000000, 0.0087628100000000 ] - [ 0.0002523500000000, -0.0006307200000000, -0.0008070100000000 ] - [ -0.0013074800000000, -0.0002462600000000, 0.0006103800000000 ] - [ 0.0010863200000000, 0.0050509800000000, 0.0084406600000000 ] - [ -0.0017624100000000, -0.0004213700000000, -0.0007911900000000 ] - [ -0.0004176700000000, 0.0008626100000000, -0.0001808700000000 ] - [ 0.0003815100000000, 0.0011229300000000, 0.0002445300000000 ] - [ -0.0145414900000000, -0.0075265200000000, -0.0069414800000000 ] - [ 0.0007060100000000, -0.0006474700000000, 0.0004253400000000 ] - [ 0.0012691100000000, 0.0005776100000000, 0.0000721200000000 ] - [ -0.0009861500000000, 0.0004766500000000, 0.0020948000000000 ] - [ -0.0159966900000000, 0.0044590600000000, 0.0027235500000000 ] - [ -0.0005295500000000, 0.0007137900000000, -0.0007663200000000 ] - [ -0.0017983800000000, 0.0009696600000000, -0.0006118700000000 ] - [ 0.0035258400000000, 0.0047213400000000, -0.0131495400000000 ] - [ -0.0064357300000000, -0.0066981700000000, -0.0007764200000000 ] - [ 0.0011294300000000, 0.0027303100000000, 0.0007721000000000 ] - [ -0.0005990800000000, 0.0017168800000000, 0.0015837500000000 ] - [ -0.0020718600000000, -0.0024832900000000, -0.0011401400000000 ] - [ 0.0995161500000000, -0.0256602800000000, 0.0168509400000000 ] - [ -0.0002429400000000, 0.0013057900000000, 0.0002365500000000 ] - [ 0.0002970700000000, 0.0004277000000000, 0.0000686900000000 ] - [ 0.0013768800000000, -0.0033576900000000, 0.0015264100000000 ] - [ 0.0001386400000000, -0.0004900000000000, 0.0003192900000000 ] - [ 0.0644133300000000, -0.0118044800000000, -0.0236755700000000 ] - [ -0.0001469500000000, -0.0006703300000000, 0.0000493100000000 ] - [ 0.0006093900000000, -0.0011249200000000, 0.0004473800000000 ] - [ -0.0033006100000000, -0.0009426300000000, 0.0011069400000000 ] - [ 0.0123590800000000, 0.0026921700000000, 0.0030001600000000 ] - [ 0.0000560500000000, -0.0012272800000000, 0.0003385300000000 ] - [ 0.0009083600000000, 0.0005840300000000, 0.0000540600000000 ] - [ 0.0074568900000000, -0.0297600500000000, 0.0019218600000000 ] - [ 0.0012656400000000, -0.0005968600000000, -0.0006603700000000 ] - [ -0.0003434900000000, -0.0004419200000000, 0.0004440800000000 ] - [ -0.0011874300000000, 0.0025118600000000, -0.0047659600000000 ] - [ 0.0014352000000000, 0.0021501400000000, -0.0006632800000000 ] - [ -0.0122884900000000, -0.0002149600000000, -0.0002548500000000 ] - [ 0.0002092300000000, -0.0011528900000000, -0.0005152300000000 ] - [ -0.0002187000000000, 0.0001186700000000, 0.0014536900000000 ] - [ -0.3116007800000000, 0.1452975100000000, 0.0163020600000000 ] - [ 0.0001475000000000, -0.0000205800000000, -0.0000095100000000 ] - [ -0.0003324400000000, -0.0006192100000000, 0.0009784100000000 ] - [ 0.0002133500000000, 0.0004536600000000, -0.0023759800000000 ] - [ 0.0022120300000000, -0.0110000000000000, -0.0310856500000000 ] - [ -0.0003342500000000, -0.0007079700000000, 0.0008427600000000 ] - [ -0.0000014000000000, 0.0000869700000000, 0.0004974200000000 ] - [ -0.0010560300000000, -0.0006203700000000, -0.0044014200000000 ] - [ 0.0224990300000000, -0.0038988000000000, 0.0338168400000000 ] - [ 0.0015674600000000, -0.0020420100000000, 0.0026456400000000 ] - [ -0.0004983300000000, -0.0005898000000000, 0.0004943800000000 ] - [ 0.0029077400000000, -0.0013633800000000, -0.0036865700000000 ] - [ 0.0180741100000000, 0.0113298600000000, 0.0009528200000000 ] - [ -0.0005188800000000, -0.0012619900000000, -0.0003022300000000 ] - [ -0.0002804600000000, -0.0009447800000000, -0.0001798500000000 ] - [ 0.0003952000000000, 0.0009524000000000, -0.0001058800000000 ] - [ 0.0014171200000000, 0.0012099200000000, 0.0005681000000000 ] - [ 0.0010065400000000, 0.0020596800000000, 0.0034787300000000 ] - [ -0.0021362300000000, -0.0021379700000000, -0.0019285400000000 ] - [ 0.0006639500000000, 0.0012641300000000, 0.0013906500000000 ] - [ 0.0431268300000000, -0.0255943800000000, 0.0010584800000000 ] - [ -0.0007565300000000, 0.0004303500000000, 0.0000026200000000 ] - [ -0.0010154500000000, 0.0000934700000000, -0.0002234900000000 ] - [ 0.0006126500000000, -0.0006328500000000, -0.0003825700000000 ] - [ 0.0074655400000000, -0.0009550000000000, 0.0004039800000000 ] - [ -0.0015282500000000, -0.0003526800000000, 0.0004121200000000 ] - [ 0.0009136700000000, -0.0010940400000000, 0.0004044800000000 ] - [ 0.0015238600000000, -0.0037446000000000, -0.0032627800000000 ] - [ 0.0081094700000000, -0.0021267100000000, 0.0006892100000000 ] - [ 0.0003361200000000, 0.0009899100000000, 0.0000570800000000 ] - [ 0.0003031000000000, 0.0055513100000000, -0.0003862500000000 ] - [ 0.0049174300000000, -0.0066118500000000, 0.0049183400000000 ] - [ -0.0006695500000000, 0.0009124300000000, -0.0005939900000000 ] - [ -0.0000979900000000, -0.0010384200000000, -0.0006196000000000 ] - [ -0.0024499400000000, 0.0031769600000000, -0.0006792500000000 ] - [ -0.0043668500000000, -0.0073497300000000, -0.0014985500000000 ]- atom: 41 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ -0.0689827900000000, 0.0401321300000000, 0.0172466200000000 ] - [ -0.0073493700000000, -0.0031425900000000, -0.0081371500000000 ] - [ -0.0002926500000000, -0.0003057200000000, 0.0002675200000000 ] - [ 0.0012647400000000, 0.0011835700000000, -0.0011568800000000 ] - [ -0.0010287300000000, -0.0040843600000000, -0.0078325100000000 ] - [ 0.0032867800000000, 0.0011273600000000, 0.0012027500000000 ] - [ -0.0011028400000000, -0.0001315100000000, -0.0002392000000000 ] - [ -0.0019069700000000, -0.0018037500000000, -0.0006625900000000 ] - [ 0.0159836200000000, 0.0068133100000000, 0.0073615700000000 ] - [ -0.0004355300000000, -0.0000598200000000, 0.0000016500000000 ] - [ -0.0010014300000000, 0.0001437700000000, 0.0003476200000000 ] - [ 0.0007078700000000, 0.0002370500000000, -0.0025268500000000 ] - [ 0.0167402100000000, -0.0049043100000000, -0.0016238700000000 ] - [ -0.0002638900000000, -0.0011753200000000, -0.0003473200000000 ] - [ 0.0009987100000000, -0.0004872600000000, -0.0005102200000000 ] - [ -0.0027003900000000, -0.0042251100000000, 0.0142213100000000 ] - [ 0.0064590600000000, 0.0068833300000000, 0.0011311500000000 ] - [ -0.0011369500000000, -0.0025203600000000, -0.0010165800000000 ] - [ 0.0005386400000000, -0.0018629300000000, -0.0019278700000000 ] - [ 0.0021195600000000, 0.0023149500000000, 0.0014821800000000 ] - [ -0.0928027700000000, 0.0220615900000000, -0.0157354600000000 ] - [ 0.0012892400000000, -0.0007148900000000, 0.0008146700000000 ] - [ 0.0007459200000000, -0.0010116400000000, 0.0009895400000000 ] - [ -0.0023955400000000, 0.0027419700000000, -0.0025469900000000 ] - [ -0.0011493000000000, 0.0009359500000000, 0.0000406100000000 ] - [ -0.0623071700000000, 0.0120656600000000, 0.0231142200000000 ] - [ -0.0005454800000000, 0.0011418800000000, -0.0000452800000000 ] - [ -0.0012938700000000, 0.0006476200000000, -0.0004467400000000 ] - [ 0.0039710900000000, 0.0004639800000000, -0.0011071400000000 ] - [ -0.0134718500000000, -0.0032337700000000, -0.0037252500000000 ] - [ 0.0011165600000000, 0.0006533800000000, 0.0003843100000000 ] - [ 0.0002689300000000, -0.0000256400000000, 0.0006714100000000 ] - [ -0.0068919400000000, 0.0294722500000000, -0.0018228500000000 ] - [ -0.0018926800000000, 0.0006848900000000, 0.0006484200000000 ] - [ -0.0002844100000000, 0.0003524100000000, -0.0004633000000000 ] - [ 0.0018066700000000, -0.0025741700000000, 0.0047573600000000 ] - [ -0.0014284900000000, -0.0009104900000000, -0.0000006400000000 ] - [ 0.0122445500000000, 0.0010361800000000, 0.0007028800000000 ] - [ -0.0002030700000000, -0.0000935000000000, 0.0011836600000000 ] - [ 0.0002224100000000, -0.0013617100000000, -0.0021170700000000 ] - [ 0.3044183900000000, -0.1425268700000000, -0.0205733100000000 ] - [ -0.0003584300000000, 0.0003375500000000, 0.0005517400000000 ] - [ 0.0001228900000000, 0.0002940800000000, -0.0004338800000000 ] - [ -0.0000076300000000, -0.0007666600000000, 0.0018244600000000 ] - [ -0.0018090100000000, 0.0108784500000000, 0.0300788700000000 ] - [ 0.0000217000000000, 0.0005198900000000, 0.0002230800000000 ] - [ -0.0003111500000000, 0.0000954600000000, 0.0005734400000000 ] - [ 0.0013391900000000, 0.0008287800000000, 0.0033325000000000 ] - [ -0.0212393500000000, 0.0042477400000000, -0.0337263400000000 ] - [ -0.0027344400000000, 0.0025862400000000, -0.0033565500000000 ] - [ -0.0005170800000000, 0.0001332400000000, -0.0001411200000000 ] - [ -0.0018718800000000, 0.0008832000000000, 0.0032642300000000 ] - [ -0.0182780900000000, -0.0115035700000000, -0.0012563700000000 ] - [ 0.0004447400000000, 0.0011892200000000, 0.0005521000000000 ] - [ 0.0002028500000000, 0.0009377700000000, 0.0004581800000000 ] - [ -0.0003072700000000, -0.0009373500000000, -0.0001655400000000 ] - [ -0.0020595000000000, -0.0015059400000000, 0.0002298400000000 ] - [ -0.0011094400000000, -0.0024958600000000, -0.0043522500000000 ] - [ 0.0027796200000000, 0.0024414400000000, 0.0010989000000000 ] - [ -0.0013019500000000, -0.0009759400000000, -0.0006012700000000 ] - [ -0.0438591900000000, 0.0265961600000000, -0.0011719800000000 ] - [ 0.0008829200000000, -0.0000373100000000, 0.0000753900000000 ] - [ 0.0011302400000000, -0.0005079200000000, 0.0003074800000000 ] - [ -0.0007309100000000, 0.0002332100000000, 0.0003094800000000 ] - [ -0.0075685400000000, 0.0013817300000000, -0.0012953400000000 ] - [ 0.0016109700000000, 0.0007907800000000, 0.0004783100000000 ] - [ -0.0007990300000000, 0.0006348500000000, 0.0004936600000000 ] - [ -0.0008682300000000, 0.0034302300000000, 0.0024431300000000 ] - [ -0.0082650000000000, 0.0021712700000000, -0.0001201400000000 ] - [ -0.0001442400000000, -0.0009014900000000, -0.0005796000000000 ] - [ -0.0001479800000000, -0.0056221000000000, -0.0001511000000000 ] - [ -0.0051407600000000, 0.0064668800000000, -0.0043197000000000 ] - [ 0.0000090600000000, -0.0015197000000000, 0.0003497800000000 ] - [ 0.0007632000000000, 0.0004017900000000, 0.0008848000000000 ] - [ 0.0031018300000000, -0.0025309500000000, 0.0009190200000000 ] - [ 0.0037050500000000, 0.0078873200000000, 0.0012184300000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0410050000000000, 0.0995313700000000, 0.0392311600000000 ] - [ -0.0024698500000000, 0.0002534900000000, -0.0055493300000000 ] - [ 0.0000832500000000, -0.0023536100000000, -0.0005382800000000 ] - [ 0.0006986200000000, 0.0010442000000000, -0.0009016100000000 ] - [ 0.0001081900000000, -0.0079214100000000, -0.0127367700000000 ] - [ 0.0011420300000000, 0.0018887900000000, 0.0004483500000000 ] - [ -0.0019070000000000, -0.0030488300000000, 0.0004578200000000 ] - [ -0.0014331800000000, -0.0066161000000000, -0.0003394900000000 ] - [ 0.0078461100000000, 0.0149436500000000, 0.0028171300000000 ] - [ -0.0000917600000000, -0.0031362300000000, 0.0003077300000000 ] - [ 0.0010549900000000, 0.0000789200000000, 0.0013615900000000 ] - [ 0.0006099800000000, -0.0006809000000000, -0.0048390900000000 ] - [ 0.0041569000000000, 0.0003085200000000, -0.0011185900000000 ] - [ -0.0010961400000000, -0.0035143500000000, -0.0017569800000000 ] - [ 0.0002027800000000, -0.0022643200000000, -0.0007438800000000 ] - [ 0.0015088600000000, 0.0007940200000000, 0.0044549400000000 ] - [ 0.0009208300000000, -0.0008489600000000, -0.0002377100000000 ] - [ -0.0057920200000000, -0.0072669900000000, -0.0130203800000000 ] - [ 0.0009357000000000, -0.0042934500000000, -0.0031369400000000 ] - [ 0.0008025000000000, 0.0027745400000000, 0.0005464200000000 ] - [ -0.0239851800000000, 0.0558664900000000, -0.0032662000000000 ] - [ 0.0007751100000000, -0.0017858000000000, 0.0009967000000000 ] - [ 0.0008328500000000, -0.0022036900000000, 0.0006865700000000 ] - [ -0.0007497600000000, 0.0035620700000000, -0.0002510600000000 ] - [ -0.0009835800000000, 0.0019361900000000, 0.0002254300000000 ] - [ -0.0109244200000000, -0.0091021800000000, 0.0039343800000000 ] - [ 0.0001518000000000, 0.0021170200000000, -0.0001832000000000 ] - [ -0.0012608800000000, 0.0009919000000000, -0.0004279800000000 ] - [ 0.0005681000000000, -0.0013654500000000, -0.0018250900000000 ] - [ -0.0060091400000000, -0.0044391300000000, -0.0015601100000000 ] - [ 0.0011010900000000, 0.0023422800000000, 0.0004249200000000 ] - [ 0.0012900700000000, 0.0014028000000000, 0.0001903200000000 ] - [ -0.0311591800000000, 0.0450680800000000, -0.0020436300000000 ] - [ -0.0010875000000000, 0.0012341300000000, 0.0004615900000000 ] - [ -0.0003241200000000, 0.0016125600000000, 0.0003677900000000 ] - [ 0.0010840500000000, -0.0033416300000000, 0.0030578300000000 ] - [ 0.0000262500000000, 0.0019254900000000, -0.0000251200000000 ] - [ 0.0029293800000000, 0.0525195400000000, 0.0263990100000000 ] - [ -0.0007096400000000, 0.0012250400000000, 0.0016995400000000 ] - [ -0.0003605100000000, -0.0018027100000000, -0.0016850800000000 ] - [ 0.1455095900000000, -0.2464693900000000, -0.0692191100000000 ] - [ 0.0000710100000000, 0.0019392600000000, 0.0002371800000000 ] - [ -0.0005611400000000, 0.0009281600000000, -0.0005758800000000 ] - [ -0.0005014500000000, -0.0020676800000000, -0.0005534300000000 ] - [ -0.0049258900000000, -0.0039489000000000, 0.0164173500000000 ] - [ -0.0001442600000000, 0.0017543900000000, 0.0003638700000000 ] - [ -0.0005614400000000, 0.0003705000000000, 0.0002136100000000 ] - [ -0.0009039900000000, 0.0021690900000000, 0.0075614500000000 ] - [ -0.0047882700000000, -0.0095840200000000, -0.0049693800000000 ] - [ -0.0010210100000000, -0.0002196900000000, -0.0012254400000000 ] - [ -0.0003172400000000, 0.0007007000000000, 0.0005958000000000 ] - [ -0.0001195500000000, -0.0012873900000000, -0.0000075600000000 ] - [ 0.0080709900000000, -0.0049961700000000, 0.0008673300000000 ] - [ -0.0005313000000000, 0.0090721000000000, 0.0036828600000000 ] - [ 0.0003061600000000, 0.0033248000000000, 0.0004045100000000 ] - [ -0.0001073300000000, -0.0020627300000000, -0.0002115200000000 ] - [ -0.0010221500000000, -0.0015191500000000, 0.0007824900000000 ] - [ -0.0007346600000000, -0.0022978100000000, -0.0020816400000000 ] - [ 0.0007222700000000, -0.0000097900000000, 0.0037527200000000 ] - [ -0.0006848400000000, 0.0012002400000000, 0.0007742600000000 ] - [ -0.0326567100000000, 0.0071059100000000, -0.0020038000000000 ] - [ -0.0004458700000000, 0.0042237200000000, -0.0006570900000000 ] - [ 0.0008989600000000, 0.0012657400000000, -0.0017779000000000 ] - [ 0.0005907800000000, -0.0000834200000000, 0.0009216300000000 ] - [ -0.0009695400000000, -0.0003866800000000, 0.0002830500000000 ] - [ 0.0034946900000000, 0.0034538800000000, 0.0025862400000000 ] - [ -0.0010516800000000, 0.0017962500000000, 0.0005300200000000 ] - [ -0.0016854100000000, 0.0069601000000000, 0.0042322800000000 ] - [ -0.0009601500000000, 0.0091818700000000, -0.0019088500000000 ] - [ -0.0002644900000000, -0.0020628900000000, -0.0005098100000000 ] - [ 0.0036592700000000, -0.0059475400000000, 0.0015604600000000 ] - [ -0.0049945100000000, 0.0015129000000000, 0.0063641100000000 ] - [ 0.0001029600000000, -0.0015065900000000, -0.0000347000000000 ] - [ 0.0001359400000000, 0.0006389600000000, -0.0000026400000000 ] - [ 0.0040047100000000, -0.0037164000000000, 0.0024908900000000 ] - [ -0.0050950500000000, 0.0031323200000000, -0.0007660400000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0364919600000000, -0.0953242700000000, -0.0361362500000000 ] - [ 0.0025631200000000, -0.0011521000000000, 0.0060984800000000 ] - [ -0.0001121000000000, 0.0013929200000000, 0.0000089700000000 ] - [ -0.0007303600000000, -0.0000795400000000, 0.0003514100000000 ] - [ -0.0000479400000000, 0.0088464000000000, 0.0132898700000000 ] - [ 0.0004179700000000, -0.0011921800000000, -0.0000220600000000 ] - [ 0.0003603900000000, 0.0037599800000000, -0.0008721000000000 ] - [ -0.0001199700000000, 0.0058796000000000, -0.0000876400000000 ] - [ -0.0062719900000000, -0.0155506100000000, -0.0023610600000000 ] - [ 0.0003794000000000, 0.0024117000000000, 0.0001288500000000 ] - [ -0.0007721300000000, 0.0006551400000000, -0.0009184400000000 ] - [ -0.0008800100000000, 0.0013798800000000, 0.0044155000000000 ] - [ -0.0032647900000000, -0.0008238300000000, 0.0022257900000000 ] - [ 0.0002892100000000, 0.0030282100000000, 0.0006196600000000 ] - [ -0.0009974600000000, 0.0027385800000000, -0.0003763000000000 ] - [ -0.0007384600000000, -0.0003678900000000, -0.0032212500000000 ] - [ -0.0008349900000000, 0.0009766100000000, 0.0005989800000000 ] - [ 0.0056939800000000, 0.0074279600000000, 0.0125608300000000 ] - [ -0.0010035000000000, 0.0041254800000000, 0.0027815300000000 ] - [ -0.0007261800000000, -0.0029090000000000, -0.0001917000000000 ] - [ 0.0247002700000000, -0.0558326700000000, 0.0025239400000000 ] - [ 0.0002724800000000, 0.0023787000000000, 0.0000601000000000 ] - [ 0.0002130700000000, 0.0016059600000000, 0.0003713000000000 ] - [ -0.0003087500000000, -0.0041587900000000, -0.0008183600000000 ] - [ -0.0000315900000000, -0.0014815900000000, 0.0001309300000000 ] - [ 0.0112001900000000, 0.0097435800000000, -0.0037867200000000 ] - [ -0.0008352200000000, -0.0016326300000000, 0.0001900500000000 ] - [ 0.0005660100000000, -0.0014691100000000, 0.0004231800000000 ] - [ 0.0001462500000000, 0.0009077100000000, 0.0018185100000000 ] - [ 0.0047630900000000, 0.0038482500000000, 0.0008136500000000 ] - [ 0.0000877900000000, -0.0028924200000000, 0.0003078600000000 ] - [ -0.0001083500000000, -0.0008465100000000, 0.0005322900000000 ] - [ 0.0324555100000000, -0.0458134800000000, 0.0022340000000000 ] - [ 0.0004502100000000, -0.0011581600000000, -0.0004704400000000 ] - [ -0.0003071500000000, -0.0016857200000000, -0.0003914300000000 ] - [ -0.0004680200000000, 0.0032501600000000, -0.0030281500000000 ] - [ -0.0000481200000000, -0.0006645100000000, -0.0006571200000000 ] - [ -0.0029362800000000, -0.0501023900000000, -0.0251730500000000 ] - [ 0.0007197500000000, -0.0024662000000000, -0.0010346000000000 ] - [ 0.0003547500000000, 0.0005307500000000, 0.0010048400000000 ] - [ -0.1423916100000000, 0.2420369800000000, 0.0642107500000000 ] - [ -0.0002902200000000, -0.0016139300000000, 0.0003055400000000 ] - [ 0.0003478300000000, -0.0012502900000000, 0.0011076700000000 ] - [ 0.0007201900000000, 0.0017654000000000, 0.0000308100000000 ] - [ 0.0053108600000000, 0.0035498300000000, -0.0176522300000000 ] - [ -0.0001778500000000, -0.0019254500000000, 0.0006911600000000 ] - [ 0.0002420200000000, -0.0001966500000000, 0.0008485700000000 ] - [ 0.0012354300000000, -0.0020074300000000, -0.0086779600000000 ] - [ 0.0055912100000000, 0.0101073500000000, 0.0043575000000000 ] - [ -0.0001741000000000, 0.0008086600000000, 0.0004780500000000 ] - [ -0.0006973400000000, -0.0011577200000000, -0.0002294000000000 ] - [ 0.0011211000000000, 0.0008494100000000, -0.0003274900000000 ] - [ -0.0079733400000000, 0.0050368000000000, -0.0011460000000000 ] - [ 0.0004497100000000, -0.0090125800000000, -0.0033623100000000 ] - [ -0.0003809400000000, -0.0033180000000000, -0.0001276100000000 ] - [ 0.0001889800000000, 0.0020735700000000, -0.0000590200000000 ] - [ 0.0003606200000000, 0.0011927500000000, 0.0000136200000000 ] - [ 0.0006171800000000, 0.0018275100000000, 0.0011545800000000 ] - [ -0.0000931400000000, 0.0002733600000000, -0.0045031700000000 ] - [ 0.0000295300000000, -0.0008938300000000, 0.0000242400000000 ] - [ 0.0320369900000000, -0.0066303700000000, 0.0019022000000000 ] - [ 0.0005657300000000, -0.0038108300000000, 0.0007280800000000 ] - [ -0.0007690800000000, -0.0016694300000000, 0.0018307900000000 ] - [ -0.0007294200000000, -0.0002979800000000, -0.0009984400000000 ] - [ 0.0008417900000000, 0.0008719500000000, -0.0011922800000000 ] - [ -0.0033505300000000, -0.0029897600000000, -0.0016684800000000 ] - [ 0.0011641500000000, -0.0022429900000000, 0.0003665300000000 ] - [ 0.0023285700000000, -0.0072566200000000, -0.0050430000000000 ] - [ 0.0007211300000000, -0.0091069700000000, 0.0024900200000000 ] - [ 0.0004587400000000, 0.0021371600000000, -0.0000168100000000 ] - [ -0.0034332600000000, 0.0058305100000000, -0.0020633400000000 ] - [ 0.0047206100000000, -0.0017581400000000, -0.0057251100000000 ] - [ -0.0007669700000000, 0.0008620400000000, -0.0002159300000000 ] - [ 0.0005270300000000, -0.0012382800000000, 0.0002564800000000 ] - [ -0.0033501200000000, 0.0043162900000000, -0.0022473800000000 ] - [ 0.0044164900000000, -0.0024462600000000, 0.0005155100000000 ]- atom: 41 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ -0.0414767400000000, 0.0523026500000000, 0.0713077400000000 ] - [ -0.0110657400000000, -0.0055369100000000, -0.0148217800000000 ] - [ -0.0000590900000000, -0.0010482500000000, 0.0001250300000000 ] - [ 0.0006651900000000, -0.0000286300000000, -0.0009389200000000 ] - [ 0.0020897900000000, -0.0039135700000000, 0.0017921700000000 ] - [ -0.0005035200000000, -0.0010253000000000, -0.0008929600000000 ] - [ 0.0009376100000000, 0.0019721200000000, 0.0004846200000000 ] - [ -0.0017971900000000, -0.0017186500000000, -0.0006845400000000 ] - [ 0.0054071800000000, 0.0016214700000000, 0.0035212000000000 ] - [ 0.0005449500000000, -0.0001393300000000, 0.0007796600000000 ] - [ -0.0010612900000000, 0.0024565000000000, -0.0014016700000000 ] - [ 0.0009846300000000, -0.0002571100000000, -0.0046446000000000 ] - [ 0.0105384900000000, -0.0054011700000000, -0.0023774300000000 ] - [ -0.0009768300000000, -0.0011491600000000, -0.0011729700000000 ] - [ 0.0004875200000000, 0.0002071600000000, -0.0002970800000000 ] - [ -0.0003362800000000, 0.0025013300000000, -0.0034611000000000 ] - [ 0.0025814900000000, 0.0013488200000000, 0.0009010800000000 ] - [ -0.0016948700000000, -0.0034491700000000, -0.0014540500000000 ] - [ 0.0006823100000000, -0.0010303700000000, -0.0007734500000000 ] - [ -0.0019209200000000, 0.0004557600000000, -0.0023038300000000 ] - [ -0.0232876800000000, 0.0069039100000000, 0.0434492600000000 ] - [ 0.0008506500000000, -0.0001706600000000, 0.0009001300000000 ] - [ -0.0000097500000000, -0.0005198100000000, 0.0001544100000000 ] - [ 0.0005708700000000, 0.0023663600000000, -0.0046728100000000 ] - [ -0.0008445100000000, 0.0005026500000000, -0.0002586900000000 ] - [ -0.0495933600000000, 0.0106771600000000, 0.0090211600000000 ] - [ -0.0000573300000000, 0.0007486500000000, 0.0000044300000000 ] - [ -0.0007765400000000, 0.0000680300000000, -0.0001578800000000 ] - [ 0.0007997500000000, -0.0014100500000000, 0.0023211300000000 ] - [ -0.0071370800000000, -0.0018667400000000, -0.0011425500000000 ] - [ 0.0012035500000000, 0.0003285300000000, 0.0006363000000000 ] - [ -0.0004179700000000, -0.0001852100000000, 0.0000509500000000 ] - [ -0.0013098600000000, 0.0088155900000000, -0.0105959900000000 ] - [ -0.0008323600000000, 0.0002882100000000, 0.0001555500000000 ] - [ -0.0001516300000000, 0.0002130400000000, -0.0000001200000000 ] - [ 0.0005653100000000, -0.0032632500000000, 0.0080322700000000 ] - [ -0.0014232800000000, 0.0002691500000000, -0.0010465900000000 ] - [ 0.0045046700000000, 0.0144613700000000, -0.0035588500000000 ] - [ -0.0007346700000000, 0.0003066800000000, 0.0014416200000000 ] - [ 0.0021688000000000, -0.0021636100000000, 0.0011835600000000 ] - [ 0.1321681800000000, -0.1169971800000000, -0.1641574800000000 ] - [ -0.0004626200000000, 0.0002589200000000, 0.0003238600000000 ] - [ 0.0006292800000000, -0.0007695600000000, 0.0000601600000000 ] - [ -0.0018834200000000, -0.0001279500000000, 0.0034886200000000 ] - [ -0.0203521200000000, 0.0236806800000000, 0.0503869900000000 ] - [ -0.0001676400000000, 0.0003299600000000, -0.0001000900000000 ] - [ -0.0003888300000000, 0.0001129200000000, 0.0018634100000000 ] - [ -0.0016418900000000, 0.0050555400000000, 0.0030298500000000 ] - [ 0.0206881800000000, -0.0033632100000000, 0.0042938400000000 ] - [ 0.0010274500000000, -0.0005476600000000, 0.0005708400000000 ] - [ -0.0000383100000000, 0.0000378000000000, 0.0008010700000000 ] - [ -0.0009752000000000, 0.0005209200000000, 0.0038287100000000 ] - [ -0.0050854400000000, -0.0031966400000000, -0.0034299300000000 ] - [ -0.0000647700000000, 0.0021565700000000, 0.0007068300000000 ] - [ -0.0001679300000000, -0.0005912700000000, 0.0002871100000000 ] - [ 0.0020129000000000, 0.0009681800000000, 0.0026719000000000 ] - [ -0.0005147000000000, -0.0001582600000000, 0.0012777800000000 ] - [ 0.0011351200000000, 0.0000350200000000, 0.0007578800000000 ] - [ 0.0037513900000000, 0.0041243200000000, 0.0014620300000000 ] - [ -0.0006311500000000, 0.0002553500000000, 0.0000583500000000 ] - [ -0.0112946000000000, 0.0060715600000000, -0.0076612500000000 ] - [ 0.0001924000000000, -0.0003378800000000, -0.0001282100000000 ] - [ -0.0003683900000000, -0.0036784800000000, 0.0009348300000000 ] - [ 0.0004532900000000, 0.0001530000000000, 0.0010157000000000 ] - [ -0.0036200400000000, 0.0021386700000000, -0.0015315700000000 ] - [ 0.0017995900000000, 0.0013601800000000, 0.0005670900000000 ] - [ -0.0006074700000000, 0.0001297800000000, 0.0005456000000000 ] - [ -0.0006584600000000, 0.0014442100000000, -0.0004535500000000 ] - [ -0.0051631700000000, -0.0001689500000000, 0.0055929000000000 ] - [ -0.0001611800000000, -0.0004821800000000, -0.0009924900000000 ] - [ 0.0009374300000000, -0.0017797800000000, 0.0012301500000000 ] - [ 0.0000205400000000, 0.0067159500000000, 0.0003287900000000 ] - [ -0.0000272600000000, -0.0004946800000000, -0.0009509800000000 ] - [ -0.0003490500000000, 0.0000589300000000, -0.0014219400000000 ] - [ 0.0011449300000000, -0.0006059200000000, 0.0011138100000000 ] - [ 0.0005486600000000, 0.0031529600000000, 0.0040250000000000 ]- atom: 41 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ 0.0389255900000000, -0.0492623700000000, -0.0706206400000000 ] - [ 0.0109761800000000, 0.0045375400000000, 0.0153292300000000 ] - [ 0.0000232200000000, 0.0000999800000000, -0.0006671900000000 ] - [ -0.0006863900000000, 0.0009702200000000, 0.0004142300000000 ] - [ -0.0020828300000000, 0.0048338900000000, -0.0014050400000000 ] - [ 0.0020797700000000, 0.0017734200000000, 0.0013312300000000 ] - [ -0.0024956500000000, -0.0012850100000000, -0.0009168300000000 ] - [ 0.0002547800000000, 0.0010120700000000, 0.0002624300000000 ] - [ -0.0038550200000000, -0.0023029300000000, -0.0031025800000000 ] - [ -0.0002701400000000, -0.0005734900000000, -0.0003481500000000 ] - [ 0.0013540900000000, -0.0017621900000000, 0.0018329500000000 ] - [ -0.0012517600000000, 0.0009964900000000, 0.0042017500000000 ] - [ -0.0096661600000000, 0.0049128000000000, 0.0034834800000000 ] - [ 0.0001797900000000, 0.0006703500000000, 0.0000612400000000 ] - [ -0.0012884800000000, 0.0002595300000000, -0.0008302000000000 ] - [ 0.0011035800000000, -0.0020681300000000, 0.0047217000000000 ] - [ -0.0025076900000000, -0.0012013300000000, -0.0005456900000000 ] - [ 0.0016576200000000, 0.0036111200000000, 0.0012007500000000 ] - [ -0.0007480100000000, 0.0008575100000000, 0.0003897600000000 ] - [ 0.0020268200000000, -0.0006182100000000, 0.0026796200000000 ] - [ 0.0220908400000000, -0.0064170400000000, -0.0448275000000000 ] - [ 0.0001999600000000, 0.0007556600000000, 0.0001548900000000 ] - [ 0.0010622500000000, -0.0000759600000000, 0.0009007200000000 ] - [ -0.0016599200000000, -0.0029096300000000, 0.0036171500000000 ] - [ -0.0001722900000000, -0.0000451200000000, 0.0006227700000000 ] - [ 0.0508658100000000, -0.0102476100000000, -0.0089950100000000 ] - [ -0.0006362500000000, -0.0002682300000000, -0.0000082500000000 ] - [ 0.0000859300000000, -0.0005404100000000, 0.0001619900000000 ] - [ -0.0000678200000000, 0.0009381300000000, -0.0023479700000000 ] - [ 0.0059585400000000, 0.0013040000000000, 0.0004163900000000 ] - [ -0.0000245200000000, -0.0008856700000000, 0.0000847000000000 ] - [ 0.0016092800000000, 0.0007446200000000, 0.0006870500000000 ] - [ 0.0017420300000000, -0.0084109200000000, 0.0107316900000000 ] - [ 0.0001979500000000, -0.0002019700000000, -0.0001815800000000 ] - [ -0.0004791800000000, -0.0002916500000000, -0.0000265500000000 ] - [ 0.0001247600000000, 0.0031491100000000, -0.0079791600000000 ] - [ 0.0014053100000000, 0.0009767300000000, 0.0003683000000000 ] - [ -0.0044766500000000, -0.0134607000000000, 0.0039967600000000 ] - [ 0.0007490700000000, -0.0015671900000000, -0.0007633300000000 ] - [ -0.0021997400000000, 0.0009254800000000, -0.0018665900000000 ] - [ -0.1294501600000000, 0.1131125600000000, 0.1633353900000000 ] - [ 0.0002484000000000, 0.0000637700000000, 0.0002119300000000 ] - [ -0.0008515800000000, 0.0004574200000000, 0.0004807900000000 ] - [ 0.0021075200000000, -0.0002247600000000, -0.0040280300000000 ] - [ 0.0200557800000000, -0.0233522600000000, -0.0504411400000000 ] - [ -0.0001416700000000, -0.0005155700000000, 0.0011662100000000 ] - [ 0.0000674800000000, 0.0000786000000000, -0.0008048600000000 ] - [ 0.0019764200000000, -0.0049405400000000, -0.0040806400000000 ] - [ -0.0197132700000000, 0.0038581400000000, -0.0049162200000000 ] - [ -0.0022402200000000, 0.0011152400000000, -0.0013362900000000 ] - [ -0.0009757000000000, -0.0004823500000000, -0.0004493500000000 ] - [ 0.0019898800000000, -0.0009768900000000, -0.0041685000000000 ] - [ 0.0051884500000000, 0.0031781100000000, 0.0031234000000000 ] - [ -0.0000081400000000, -0.0021934200000000, -0.0004491600000000 ] - [ 0.0000940100000000, 0.0006138200000000, -0.0000028900000000 ] - [ -0.0019738200000000, -0.0009941900000000, -0.0029801000000000 ] - [ -0.0001509100000000, -0.0001469400000000, -0.0004977200000000 ] - [ -0.0012557000000000, -0.0005070600000000, -0.0016994500000000 ] - [ -0.0030518900000000, -0.0037584800000000, -0.0022812000000000 ] - [ -0.0000166500000000, 0.0000383100000000, 0.0007421400000000 ] - [ 0.0110833400000000, -0.0055943000000000, 0.0074852700000000 ] - [ -0.0000564600000000, 0.0007312200000000, 0.0001999700000000 ] - [ 0.0005015100000000, 0.0033174200000000, -0.0008560600000000 ] - [ -0.0005908000000000, -0.0005546200000000, -0.0010904100000000 ] - [ 0.0035043900000000, -0.0016904400000000, 0.0006396500000000 ] - [ -0.0016970600000000, -0.0009120700000000, 0.0003208200000000 ] - [ 0.0007141600000000, -0.0005788000000000, 0.0003592000000000 ] - [ 0.0012988500000000, -0.0016923900000000, -0.0002988500000000 ] - [ 0.0052561600000000, 0.0003729700000000, -0.0062245400000000 ] - [ 0.0003559500000000, 0.0005594900000000, 0.0004727300000000 ] - [ -0.0007601200000000, 0.0016954500000000, -0.0017641300000000 ] - [ -0.0003544800000000, -0.0069089500000000, 0.0003876800000000 ] - [ -0.0006384400000000, -0.0001268800000000, 0.0007049300000000 ] - [ 0.0010001300000000, -0.0006869500000000, 0.0016657600000000 ] - [ -0.0004532700000000, 0.0012037900000000, -0.0008520400000000 ] - [ -0.0011667400000000, -0.0024913600000000, -0.0042928100000000 ]- atom: 45 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ 0.0503805400000000, 0.0098068200000000, -0.0171860800000000 ] - [ 0.0823996100000000, 0.0526718100000000, 0.0756397300000000 ] - [ 0.0002276600000000, -0.0011032200000000, -0.0004755300000000 ] - [ -0.0022059300000000, 0.0037390100000000, 0.0001327700000000 ] - [ 0.0001107500000000, 0.0006739400000000, 0.0009107500000000 ] - [ -0.0007334800000000, -0.0013499800000000, -0.0002276000000000 ] - [ -0.0003668500000000, -0.0000235300000000, -0.0000089500000000 ] - [ -0.0005170900000000, -0.0023743700000000, -0.0002522700000000 ] - [ -0.0052277800000000, -0.0049278200000000, -0.0026163400000000 ] - [ 0.0009627600000000, -0.0011051100000000, 0.0003825200000000 ] - [ 0.0010107600000000, 0.0007930800000000, 0.0020339000000000 ] - [ -0.0005005900000000, -0.0006368400000000, 0.0007002700000000 ] - [ -0.0021596000000000, -0.0008973500000000, -0.0001272900000000 ] - [ -0.0017740900000000, -0.0015285200000000, -0.0011227500000000 ] - [ -0.0010765000000000, -0.0001198800000000, -0.0010254200000000 ] - [ -0.0022867900000000, 0.0014177500000000, -0.0018530300000000 ] - [ -0.0018916100000000, -0.0025573900000000, -0.0003526700000000 ] - [ -0.0014446400000000, -0.0069161800000000, 0.0032754900000000 ] - [ 0.0000411200000000, -0.0005173400000000, 0.0000190300000000 ] - [ -0.0027646100000000, -0.0008744900000000, 0.0016602800000000 ] - [ -0.0029993900000000, 0.0028406900000000, 0.0013814500000000 ] - [ -0.0000708000000000, 0.0016585000000000, 0.0004763400000000 ] - [ -0.0001248800000000, -0.0004641100000000, -0.0003633700000000 ] - [ 0.0019290600000000, 0.0027896900000000, -0.0016323800000000 ] - [ -0.0001343300000000, 0.0001129000000000, 0.0005466000000000 ] - [ 0.0021413300000000, 0.0000615100000000, -0.0006547300000000 ] - [ 0.0005907900000000, 0.0002562800000000, -0.0001491500000000 ] - [ 0.0000374600000000, -0.0003618200000000, 0.0004153300000000 ] - [ 0.0015817300000000, -0.0039161600000000, 0.0026080700000000 ] - [ 0.0032693000000000, 0.0002698500000000, 0.0008885300000000 ] - [ 0.0007967000000000, 0.0002831900000000, 0.0004495900000000 ] - [ 0.0008213000000000, 0.0005884000000000, 0.0005954500000000 ] - [ 0.0001309700000000, -0.0010468000000000, -0.0003368300000000 ] - [ 0.0005794900000000, -0.0013938000000000, 0.0004201000000000 ] - [ -0.0001595900000000, 0.0003315100000000, 0.0003797900000000 ] - [ -0.0078317700000000, -0.0030197500000000, 0.0082581500000000 ] - [ 0.0000266400000000, 0.0018023600000000, -0.0004421700000000 ] - [ 0.0020387800000000, 0.0171772000000000, -0.0146433700000000 ] - [ -0.0002056900000000, -0.0000192900000000, 0.0000334000000000 ] - [ -0.0000132200000000, -0.0008513800000000, -0.0003854800000000 ] - [ 0.0020723400000000, -0.0049489400000000, -0.0212368400000000 ] - [ -0.0002864200000000, 0.0001460200000000, 0.0001856400000000 ] - [ 0.0000456000000000, -0.0005616200000000, 0.0000919800000000 ] - [ -0.0010825500000000, 0.0009037400000000, -0.0026858500000000 ] - [ -0.1360720200000000, -0.0859409600000000, -0.0720858900000000 ] - [ -0.0004185600000000, 0.0000974300000000, 0.0005716400000000 ] - [ 0.0000942800000000, -0.0009635000000000, -0.0007279300000000 ] - [ 0.0001318700000000, -0.0000220200000000, -0.0014318200000000 ] - [ 0.0043292600000000, -0.0017951500000000, -0.0009021800000000 ] - [ 0.0009171600000000, 0.0000236900000000, 0.0002709100000000 ] - [ 0.0005969200000000, 0.0002123300000000, 0.0010003200000000 ] - [ 0.0008162900000000, -0.0003518600000000, 0.0007030600000000 ] - [ 0.0010000600000000, 0.0033613100000000, 0.0022694500000000 ] - [ -0.0007833600000000, 0.0027031800000000, -0.0004272500000000 ] - [ -0.0001873200000000, 0.0003456100000000, -0.0000390900000000 ] - [ 0.0013706400000000, 0.0011057900000000, -0.0011081700000000 ] - [ 0.0025433700000000, -0.0011253000000000, -0.0002980700000000 ] - [ 0.0017762000000000, 0.0001739300000000, 0.0001164500000000 ] - [ 0.0009195800000000, 0.0246640700000000, 0.0135932300000000 ] - [ -0.0001550900000000, 0.0012057800000000, 0.0010737400000000 ] - [ 0.0033336200000000, -0.0041899000000000, 0.0255369200000000 ] - [ -0.0007879400000000, 0.0017903600000000, -0.0002536800000000 ] - [ -0.0008280500000000, -0.0002084600000000, -0.0008560500000000 ] - [ 0.0000238700000000, 0.0002936100000000, -0.0002097900000000 ] - [ 0.0013215600000000, 0.0005244600000000, -0.0002859600000000 ] - [ 0.0022924100000000, 0.0016969000000000, 0.0005115400000000 ] - [ 0.0001459500000000, -0.0000231600000000, 0.0006394800000000 ] - [ 0.0004084800000000, -0.0001238800000000, -0.0005626800000000 ] - [ 0.0013925600000000, 0.0002544900000000, 0.0028014100000000 ] - [ 0.0002670400000000, 0.0001705800000000, -0.0000724800000000 ] - [ 0.0023831600000000, 0.0023314900000000, -0.0003237900000000 ] - [ 0.0048580900000000, -0.0040648600000000, 0.0005662600000000 ] - [ -0.0005212800000000, -0.0001847000000000, -0.0007317000000000 ] - [ -0.0024890400000000, 0.0006659500000000, -0.0031351800000000 ] - [ -0.0003931900000000, 0.0001687900000000, 0.0002590600000000 ] - [ -0.0036230500000000, 0.0003954100000000, -0.0001688200000000 ]- atom: 45 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ -0.0508727000000000, -0.0106177000000000, 0.0164881700000000 ] - [ -0.0830652900000000, -0.0527457000000000, -0.0732367100000000 ] - [ -0.0002638800000000, 0.0001590400000000, -0.0000629900000000 ] - [ 0.0021999200000000, -0.0028351400000000, -0.0006744200000000 ] - [ -0.0000734700000000, 0.0002660300000000, -0.0003738900000000 ] - [ 0.0022808600000000, 0.0020784900000000, 0.0006511600000000 ] - [ -0.0011762500000000, 0.0007407500000000, -0.0004162500000000 ] - [ -0.0010205500000000, 0.0016599900000000, -0.0001673300000000 ] - [ 0.0067497400000000, 0.0041649500000000, 0.0030311700000000 ] - [ -0.0006908300000000, 0.0003876400000000, 0.0000477000000000 ] - [ -0.0007327500000000, -0.0000769700000000, -0.0016225900000000 ] - [ 0.0002205500000000, 0.0013525400000000, -0.0011332100000000 ] - [ 0.0029642100000000, 0.0004118800000000, 0.0012556200000000 ] - [ 0.0009806100000000, 0.0010608600000000, 0.0000046400000000 ] - [ 0.0002775800000000, 0.0005981200000000, -0.0000951800000000 ] - [ 0.0030894600000000, -0.0009358400000000, 0.0029677300000000 ] - [ 0.0019620500000000, 0.0027191100000000, 0.0007090500000000 ] - [ 0.0013961500000000, 0.0071269700000000, -0.0036227400000000 ] - [ -0.0001072500000000, 0.0003569600000000, -0.0003751600000000 ] - [ 0.0028461600000000, 0.0007208500000000, -0.0013273400000000 ] - [ 0.0019874000000000, -0.0022601200000000, -0.0024091300000000 ] - [ 0.0011218700000000, -0.0010799500000000, 0.0005801700000000 ] - [ 0.0011773800000000, -0.0001257000000000, 0.0014219000000000 ] - [ -0.0029834400000000, -0.0034156500000000, 0.0005696600000000 ] - [ -0.0008793300000000, 0.0003401100000000, -0.0001890100000000 ] - [ -0.0014642700000000, 0.0004230600000000, 0.0006474600000000 ] - [ -0.0012839700000000, 0.0002213700000000, 0.0001524100000000 ] - [ -0.0007260100000000, -0.0001183100000000, -0.0004139200000000 ] - [ -0.0008758500000000, 0.0034075100000000, -0.0025759800000000 ] - [ -0.0044406700000000, -0.0008224900000000, -0.0016125300000000 ] - [ 0.0003840000000000, -0.0008497100000000, 0.0002743500000000 ] - [ 0.0003655100000000, -0.0000319800000000, 0.0001333800000000 ] - [ 0.0004951400000000, 0.0011327300000000, 0.0003624900000000 ] - [ -0.0012160400000000, 0.0014844800000000, -0.0004527900000000 ] - [ -0.0004722100000000, -0.0004123800000000, -0.0004065900000000 ] - [ 0.0084511800000000, 0.0029555000000000, -0.0082511700000000 ] - [ -0.0000338700000000, -0.0005566300000000, -0.0002296600000000 ] - [ -0.0021097300000000, -0.0157757500000000, 0.0152140300000000 ] - [ 0.0002152800000000, -0.0012274800000000, 0.0006416100000000 ] - [ 0.0000039200000000, -0.0003936600000000, -0.0002795800000000 ] - [ -0.0019280800000000, 0.0052547800000000, 0.0205438300000000 ] - [ 0.0000695100000000, 0.0001785800000000, 0.0003515800000000 ] - [ -0.0002662000000000, 0.0002441400000000, 0.0004548600000000 ] - [ 0.0013128800000000, -0.0012221200000000, 0.0021522900000000 ] - [ 0.1374646900000000, 0.0845172500000000, 0.0696349800000000 ] - [ 0.0001010700000000, -0.0002798800000000, 0.0004878200000000 ] - [ -0.0004168500000000, 0.0011612500000000, 0.0018048000000000 ] - [ 0.0001847700000000, 0.0002087600000000, 0.0003745900000000 ] - [ -0.0032671100000000, 0.0022186000000000, 0.0005112800000000 ] - [ -0.0021012400000000, 0.0005346300000000, -0.0009970000000000 ] - [ -0.0016146000000000, -0.0006683500000000, -0.0006452700000000 ] - [ 0.0001969100000000, -0.0000951300000000, -0.0010639900000000 ] - [ -0.0009254900000000, -0.0033731400000000, -0.0025728400000000 ] - [ 0.0007114200000000, -0.0027184300000000, 0.0007039400000000 ] - [ 0.0001137200000000, -0.0003386200000000, 0.0003207300000000 ] - [ -0.0012997700000000, -0.0011078900000000, 0.0008393300000000 ] - [ -0.0032310400000000, 0.0008338900000000, 0.0010974500000000 ] - [ -0.0019003100000000, -0.0006277100000000, -0.0010145700000000 ] - [ -0.0004305800000000, -0.0241159500000000, -0.0142648600000000 ] - [ -0.0004953200000000, -0.0009103800000000, -0.0002824200000000 ] - [ -0.0033927100000000, 0.0046282100000000, -0.0256971600000000 ] - [ 0.0009107200000000, -0.0013800700000000, 0.0003279100000000 ] - [ 0.0009571000000000, -0.0001800600000000, 0.0009367500000000 ] - [ -0.0001422100000000, -0.0006974700000000, 0.0001385900000000 ] - [ -0.0014351800000000, -0.0000674700000000, -0.0006223600000000 ] - [ -0.0021952400000000, -0.0012584700000000, 0.0003917000000000 ] - [ -0.0000325100000000, -0.0004332900000000, 0.0002646300000000 ] - [ 0.0002386400000000, -0.0001646100000000, -0.0002330200000000 ] - [ -0.0015962000000000, -0.0001762300000000, -0.0023009700000000 ] - [ -0.0000732100000000, -0.0000931400000000, -0.0004496300000000 ] - [ -0.0021989300000000, -0.0024070700000000, -0.0001905400000000 ] - [ -0.0050611000000000, 0.0040975800000000, -0.0000236500000000 ] - [ -0.0001364300000000, -0.0004372200000000, 0.0004826500000000 ] - [ 0.0031599100000000, -0.0012871300000000, 0.0033892600000000 ] - [ 0.0010558600000000, 0.0004532300000000, -0.0000078000000000 ] - [ 0.0029824900000000, 0.0002211700000000, -0.0000674500000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0099398100000000, 0.0578904100000000, -0.0138706800000000 ] - [ 0.0512193300000000, 0.1055252900000000, 0.0799167800000000 ] - [ 0.0003372500000000, -0.0022209600000000, -0.0007635200000000 ] - [ 0.0013915900000000, 0.0017304200000000, -0.0001101000000000 ] - [ 0.0007428500000000, -0.0018520100000000, -0.0007737600000000 ] - [ 0.0004707600000000, 0.0004453900000000, 0.0006019700000000 ] - [ -0.0003991000000000, -0.0008565200000000, 0.0002640700000000 ] - [ 0.0007315800000000, -0.0066582000000000, -0.0001315800000000 ] - [ 0.0013238500000000, 0.0067071300000000, -0.0013721300000000 ] - [ -0.0002960800000000, -0.0038384700000000, -0.0001378300000000 ] - [ 0.0008785100000000, 0.0013893900000000, -0.0001084500000000 ] - [ -0.0017140300000000, -0.0028834500000000, 0.0006817500000000 ] - [ 0.0013751600000000, 0.0009602300000000, 0.0007015300000000 ] - [ -0.0016625900000000, -0.0041839900000000, -0.0013059900000000 ] - [ -0.0002981300000000, -0.0013927700000000, -0.0007525800000000 ] - [ 0.0049394500000000, 0.0028495300000000, 0.0012944400000000 ] - [ -0.0010445100000000, -0.0012124000000000, -0.0010385500000000 ] - [ -0.0045646000000000, -0.0116171600000000, 0.0056664900000000 ] - [ 0.0003379700000000, -0.0025877900000000, -0.0002342800000000 ] - [ -0.0004341900000000, 0.0026059200000000, -0.0000970300000000 ] - [ 0.0045894800000000, -0.0005045900000000, -0.0004192800000000 ] - [ -0.0001753100000000, -0.0009257800000000, 0.0008019400000000 ] - [ -0.0000473500000000, -0.0020658400000000, -0.0008367200000000 ] - [ 0.0003440600000000, 0.0042993300000000, 0.0048017300000000 ] - [ -0.0003935300000000, 0.0012555100000000, 0.0001953500000000 ] - [ -0.0020187100000000, -0.0005702000000000, 0.0006698300000000 ] - [ 0.0006554000000000, 0.0016919900000000, -0.0001764600000000 ] - [ -0.0005495100000000, 0.0005271700000000, 0.0002882600000000 ] - [ -0.0053182200000000, 0.0031169500000000, -0.0057447500000000 ] - [ -0.0012707500000000, -0.0025423800000000, -0.0001159600000000 ] - [ 0.0002274700000000, 0.0021941400000000, 0.0005205400000000 ] - [ 0.0007684900000000, 0.0008627600000000, 0.0004118400000000 ] - [ -0.0013843900000000, 0.0011602700000000, 0.0014082800000000 ] - [ -0.0005660700000000, 0.0003338800000000, 0.0000374100000000 ] - [ -0.0002556600000000, 0.0017434900000000, 0.0006980700000000 ] - [ -0.0028484000000000, -0.0136238300000000, -0.0038604900000000 ] - [ 0.0014782500000000, 0.0029945400000000, 0.0005308200000000 ] - [ 0.0187799400000000, 0.0180607800000000, -0.0240842700000000 ] - [ -0.0002742600000000, 0.0016446200000000, -0.0002057800000000 ] - [ 0.0001195000000000, -0.0022351400000000, -0.0005927200000000 ] - [ -0.0108300800000000, -0.0035263600000000, 0.0206787900000000 ] - [ 0.0005038000000000, 0.0019951900000000, 0.0000589200000000 ] - [ -0.0001084900000000, 0.0001171900000000, 0.0002850400000000 ] - [ 0.0008392300000000, 0.0019233900000000, -0.0053224300000000 ] - [ -0.0861326500000000, -0.2099627900000000, -0.0776374300000000 ] - [ -0.0003432900000000, 0.0013318700000000, 0.0008174700000000 ] - [ -0.0012132500000000, 0.0000634000000000, 0.0006875500000000 ] - [ 0.0002697100000000, 0.0009652900000000, -0.0008771600000000 ] - [ -0.0019740000000000, -0.0011991200000000, -0.0002492100000000 ] - [ -0.0014630800000000, 0.0004426400000000, -0.0003887000000000 ] - [ 0.0011327800000000, 0.0014473400000000, 0.0015653000000000 ] - [ -0.0000089400000000, -0.0012356700000000, -0.0014016500000000 ] - [ 0.0024044700000000, -0.0019921500000000, 0.0035663000000000 ] - [ -0.0008282800000000, 0.0064536800000000, -0.0003107400000000 ] - [ 0.0000186900000000, 0.0016342400000000, 0.0000117400000000 ] - [ 0.0010121200000000, -0.0011631100000000, -0.0004373700000000 ] - [ -0.0005751100000000, -0.0019048200000000, 0.0008240900000000 ] - [ -0.0003353600000000, -0.0030032500000000, -0.0012805300000000 ] - [ 0.0292595100000000, 0.0264248200000000, 0.0253147400000000 ] - [ -0.0006350400000000, 0.0015724900000000, 0.0010809000000000 ] - [ -0.0052772400000000, -0.0079179200000000, -0.0094685900000000 ] - [ -0.0017764400000000, 0.0068368600000000, -0.0006169900000000 ] - [ -0.0001654100000000, -0.0008185400000000, -0.0005539600000000 ] - [ 0.0004299500000000, 0.0006280200000000, -0.0001753400000000 ] - [ 0.0003043200000000, 0.0002695800000000, -0.0002564000000000 ] - [ 0.0038989600000000, 0.0036524700000000, 0.0001956800000000 ] - [ -0.0003161200000000, 0.0013237400000000, 0.0002258600000000 ] - [ -0.0002541500000000, 0.0017394000000000, 0.0000688900000000 ] - [ -0.0003113300000000, 0.0027437800000000, -0.0007603700000000 ] - [ -0.0001780400000000, -0.0020333200000000, -0.0003566100000000 ] - [ 0.0026223000000000, -0.0022621800000000, 0.0016321400000000 ] - [ -0.0014189200000000, 0.0152342300000000, 0.0025946000000000 ] - [ 0.0001647600000000, -0.0029078800000000, 0.0005802700000000 ] - [ -0.0017763200000000, 0.0028504700000000, -0.0038084500000000 ] - [ 0.0003636900000000, -0.0018540100000000, 0.0004224600000000 ] - [ -0.0024380700000000, 0.0039133600000000, 0.0005330100000000 ]- atom: 45 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0102943600000000, -0.0591101800000000, 0.0128877700000000 ] - [ -0.0499839500000000, -0.1067513500000000, -0.0766256300000000 ] - [ -0.0003697100000000, 0.0012761500000000, 0.0002367800000000 ] - [ -0.0014248800000000, -0.0007830400000000, -0.0004299000000000 ] - [ -0.0007090200000000, 0.0027960200000000, 0.0013184000000000 ] - [ 0.0010745500000000, 0.0002584300000000, -0.0001851100000000 ] - [ -0.0011379500000000, 0.0015813900000000, -0.0006810700000000 ] - [ -0.0022908600000000, 0.0059831000000000, -0.0002927400000000 ] - [ 0.0001959500000000, -0.0075057000000000, 0.0018017400000000 ] - [ 0.0005911900000000, 0.0031543700000000, 0.0005798600000000 ] - [ -0.0006031000000000, -0.0006658200000000, 0.0005341600000000 ] - [ 0.0014434300000000, 0.0036046200000000, -0.0011201000000000 ] - [ -0.0005635100000000, -0.0014570100000000, 0.0004305100000000 ] - [ 0.0008553900000000, 0.0037218900000000, 0.0001887900000000 ] - [ -0.0005036000000000, 0.0018772800000000, -0.0003683400000000 ] - [ -0.0041505500000000, -0.0024091000000000, -0.0001494600000000 ] - [ 0.0011277200000000, 0.0013609500000000, 0.0014153000000000 ] - [ 0.0045267100000000, 0.0118645400000000, -0.0060123300000000 ] - [ -0.0004051500000000, 0.0024353700000000, -0.0001225300000000 ] - [ 0.0005090000000000, -0.0027737500000000, 0.0004484300000000 ] - [ -0.0056107200000000, 0.0010470600000000, -0.0006304000000000 ] - [ 0.0012287000000000, 0.0015244600000000, 0.0002528900000000 ] - [ 0.0010926200000000, 0.0014846600000000, 0.0018865700000000 ] - [ -0.0013915700000000, -0.0050025600000000, -0.0058687100000000 ] - [ -0.0006231100000000, -0.0008101900000000, 0.0001614900000000 ] - [ 0.0027027000000000, 0.0010552100000000, -0.0006719400000000 ] - [ -0.0013465300000000, -0.0012209200000000, 0.0001772600000000 ] - [ -0.0001417200000000, -0.0010070900000000, -0.0002899900000000 ] - [ 0.0060893900000000, -0.0036233100000000, 0.0058263300000000 ] - [ 0.0000985200000000, 0.0020061800000000, -0.0006113800000000 ] - [ 0.0009566900000000, -0.0027613300000000, 0.0002068800000000 ] - [ 0.0004152400000000, -0.0003203100000000, 0.0003176500000000 ] - [ 0.0020311100000000, -0.0010560400000000, -0.0013965400000000 ] - [ -0.0000638300000000, -0.0002564600000000, -0.0000644200000000 ] - [ -0.0003737400000000, -0.0018341400000000, -0.0007234500000000 ] - [ 0.0034994900000000, 0.0135710700000000, 0.0037577500000000 ] - [ -0.0015147700000000, -0.0017586700000000, -0.0012226500000000 ] - [ -0.0184300200000000, -0.0166530600000000, 0.0244547800000000 ] - [ 0.0002813000000000, -0.0028983600000000, 0.0008814600000000 ] - [ -0.0001268100000000, 0.0009849400000000, -0.0000730100000000 ] - [ 0.0110890500000000, 0.0039686000000000, -0.0212198400000000 ] - [ -0.0007232100000000, -0.0016848700000000, 0.0004793600000000 ] - [ -0.0000996500000000, -0.0004484100000000, 0.0002542800000000 ] - [ -0.0006229100000000, -0.0022549800000000, 0.0048523200000000 ] - [ 0.0841951000000000, 0.2114906000000000, 0.0743614400000000 ] - [ 0.0000300500000000, -0.0015247500000000, 0.0002457900000000 ] - [ 0.0009039200000000, 0.0001214100000000, 0.0003913900000000 ] - [ 0.0000375500000000, -0.0007724100000000, -0.0001907100000000 ] - [ 0.0029726900000000, 0.0016768400000000, -0.0001183500000000 ] - [ 0.0002855800000000, 0.0001195800000000, -0.0003424300000000 ] - [ -0.0021437000000000, -0.0019025100000000, -0.0011994500000000 ] - [ 0.0010215400000000, 0.0008064100000000, 0.0010403100000000 ] - [ -0.0023411400000000, 0.0020270900000000, -0.0038924900000000 ] - [ 0.0007535600000000, -0.0064947000000000, 0.0005878100000000 ] - [ -0.0000938000000000, -0.0016504300000000, 0.0002716200000000 ] - [ -0.0009370600000000, 0.0011687400000000, 0.0001640200000000 ] - [ -0.0000782200000000, 0.0015964100000000, -0.0000300800000000 ] - [ 0.0002304100000000, 0.0025551300000000, 0.0003772400000000 ] - [ -0.0280884800000000, -0.0257493600000000, -0.0256329300000000 ] - [ -0.0000134000000000, -0.0012770500000000, -0.0002861700000000 ] - [ 0.0052312300000000, 0.0082836800000000, 0.0095066900000000 ] - [ 0.0019217900000000, -0.0064980600000000, 0.0007018800000000 ] - [ 0.0002987700000000, 0.0004188900000000, 0.0006264800000000 ] - [ -0.0005639400000000, -0.0010300000000000, 0.0001027400000000 ] - [ -0.0004155600000000, 0.0002005500000000, -0.0006570400000000 ] - [ -0.0038032700000000, -0.0032117200000000, 0.0007030900000000 ] - [ 0.0004173500000000, -0.0017859000000000, 0.0006799100000000 ] - [ 0.0009020100000000, -0.0020364000000000, -0.0008730700000000 ] - [ 0.0001040000000000, -0.0026763800000000, 0.0012716000000000 ] - [ 0.0003726900000000, 0.0021226100000000, -0.0001705400000000 ] - [ -0.0024382800000000, 0.0022083100000000, -0.0021505800000000 ] - [ 0.0012264200000000, -0.0167295500000000, -0.0023415600000000 ] - [ -0.0008286100000000, 0.0022873200000000, -0.0008374300000000 ] - [ 0.0024521400000000, -0.0034504600000000, 0.0040556500000000 ] - [ 0.0003004700000000, 0.0024779100000000, -0.0001730800000000 ] - [ 0.0017847100000000, -0.0032814600000000, -0.0007830000000000 ]- atom: 45 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ -0.0351605800000000, -0.0174291000000000, 0.0764573800000000 ] - [ 0.0390322700000000, 0.0604184400000000, 0.1674381500000000 ] - [ -0.0000610000000000, -0.0009076800000000, -0.0011572300000000 ] - [ 0.0012143400000000, -0.0007747700000000, 0.0020009600000000 ] - [ 0.0002777500000000, -0.0012237800000000, -0.0023985300000000 ] - [ 0.0015854400000000, 0.0014815700000000, 0.0005498100000000 ] - [ 0.0002357100000000, 0.0000128500000000, -0.0016413600000000 ] - [ 0.0000336200000000, -0.0006024300000000, 0.0001752600000000 ] - [ -0.0089724600000000, -0.0088670600000000, -0.0021634800000000 ] - [ 0.0001481300000000, -0.0009374200000000, 0.0004956100000000 ] - [ 0.0011277200000000, 0.0003684500000000, -0.0017719300000000 ] - [ 0.0028178900000000, 0.0032853000000000, -0.0036799000000000 ] - [ 0.0003148500000000, -0.0029059900000000, -0.0050806700000000 ] - [ -0.0007182000000000, -0.0009125900000000, 0.0005650200000000 ] - [ -0.0009023700000000, 0.0001017300000000, -0.0010249600000000 ] - [ -0.0016517100000000, -0.0007254400000000, 0.0060309400000000 ] - [ -0.0019268800000000, -0.0030288000000000, -0.0003581400000000 ] - [ 0.0003001900000000, 0.0016058000000000, 0.0217406100000000 ] - [ 0.0001159500000000, -0.0001706000000000, -0.0014879000000000 ] - [ -0.0003950800000000, -0.0014713800000000, -0.0006591600000000 ] - [ 0.0147638800000000, -0.0065219100000000, 0.0032686700000000 ] - [ 0.0000209900000000, 0.0004108400000000, 0.0007193300000000 ] - [ -0.0001863400000000, -0.0005731900000000, -0.0008853400000000 ] - [ -0.0045263500000000, 0.0188557900000000, -0.0024100600000000 ] - [ -0.0003634600000000, 0.0004535200000000, 0.0004203700000000 ] - [ -0.0058265300000000, 0.0010922100000000, 0.0037583400000000 ] - [ -0.0000978900000000, 0.0003836300000000, -0.0005106100000000 ] - [ 0.0003410100000000, -0.0000675300000000, 0.0012004800000000 ] - [ 0.0037708500000000, -0.0033600100000000, -0.0030617600000000 ] - [ 0.0046148100000000, 0.0009864000000000, 0.0029699600000000 ] - [ 0.0001568600000000, -0.0002890800000000, -0.0001665600000000 ] - [ 0.0002364600000000, 0.0006443200000000, 0.0015586900000000 ] - [ -0.0014340000000000, 0.0037253000000000, 0.0006677700000000 ] - [ 0.0000833600000000, -0.0000247000000000, -0.0013078600000000 ] - [ -0.0001697000000000, 0.0003084900000000, 0.0007304400000000 ] - [ 0.0223149500000000, -0.0042292800000000, 0.0515368400000000 ] - [ 0.0003233000000000, 0.0016555300000000, -0.0007721300000000 ] - [ -0.0166035000000000, -0.0307450300000000, 0.0117504200000000 ] - [ -0.0001484600000000, -0.0020736700000000, 0.0013512100000000 ] - [ 0.0001846600000000, -0.0005100700000000, 0.0015127600000000 ] - [ -0.0288349000000000, 0.0177042900000000, 0.0460752900000000 ] - [ 0.0002506000000000, 0.0003221500000000, -0.0002138500000000 ] - [ -0.0002009000000000, -0.0003055800000000, 0.0016569800000000 ] - [ -0.0030506800000000, -0.0081282300000000, 0.0027561300000000 ] - [ -0.0185291900000000, -0.0427310900000000, -0.3935561900000000 ] - [ -0.0000225200000000, -0.0004239500000000, 0.0008770500000000 ] - [ -0.0014304900000000, 0.0006202300000000, 0.0008174700000000 ] - [ -0.0006722800000000, 0.0004457600000000, 0.0025985900000000 ] - [ -0.0031311400000000, 0.0015556500000000, -0.0048987100000000 ] - [ -0.0005346300000000, 0.0001334200000000, -0.0015450300000000 ] - [ 0.0004855600000000, 0.0010106800000000, 0.0002173000000000 ] - [ 0.0021732200000000, -0.0035901300000000, 0.0051135700000000 ] - [ 0.0026113700000000, 0.0047377500000000, 0.0005128200000000 ] - [ -0.0002209000000000, -0.0002203500000000, -0.0034299800000000 ] - [ -0.0002193700000000, 0.0000280200000000, 0.0005827200000000 ] - [ -0.0006727900000000, -0.0005843900000000, 0.0007132600000000 ] - [ -0.0011573600000000, 0.0005585900000000, -0.0004216100000000 ] - [ 0.0018162100000000, -0.0008471900000000, -0.0015595700000000 ] - [ 0.0192476600000000, 0.0184424000000000, -0.0077704900000000 ] - [ 0.0000469300000000, 0.0010711800000000, 0.0014312500000000 ] - [ 0.0199788600000000, -0.0061087300000000, 0.0290885600000000 ] - [ -0.0004215000000000, 0.0011939400000000, -0.0002728900000000 ] - [ -0.0011451400000000, 0.0000835800000000, 0.0022283300000000 ] - [ -0.0008430400000000, -0.0009722600000000, 0.0001800300000000 ] - [ 0.0007950200000000, 0.0010160400000000, 0.0004545300000000 ] - [ 0.0002587400000000, 0.0000982600000000, -0.0036321000000000 ] - [ 0.0001076100000000, -0.0003242900000000, 0.0009185600000000 ] - [ -0.0000422500000000, 0.0008358500000000, 0.0006416000000000 ] - [ 0.0054925600000000, 0.0011543600000000, -0.0106838800000000 ] - [ 0.0003126300000000, -0.0000762600000000, -0.0001790700000000 ] - [ -0.0021758500000000, 0.0045992100000000, -0.0004716100000000 ] - [ -0.0014433200000000, 0.0020661400000000, 0.0092441800000000 ] - [ -0.0010824100000000, 0.0009318700000000, -0.0005131300000000 ] - [ -0.0056996200000000, -0.0029747600000000, -0.0050937100000000 ] - [ 0.0005853000000000, -0.0003423300000000, 0.0008321000000000 ] - [ 0.0024975400000000, 0.0015814900000000, 0.0009400900000000 ]- atom: 45 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ 0.0373655200000000, 0.0197802100000000, -0.0860517700000000 ] - [ -0.0351282700000000, -0.0577087700000000, -0.1621097500000000 ] - [ 0.0000235900000000, -0.0000343900000000, 0.0006184800000000 ] - [ -0.0012453400000000, 0.0017280800000000, -0.0025334800000000 ] - [ -0.0002474100000000, 0.0021805500000000, 0.0029277600000000 ] - [ -0.0000426400000000, -0.0007652700000000, -0.0001222800000000 ] - [ -0.0017803400000000, 0.0006900500000000, 0.0012266100000000 ] - [ -0.0015626200000000, -0.0001118600000000, -0.0005920700000000 ] - [ 0.0105483200000000, 0.0082159900000000, 0.0025718900000000 ] - [ 0.0001206300000000, 0.0002144200000000, -0.0000734400000000 ] - [ -0.0008471500000000, 0.0003390900000000, 0.0022058500000000 ] - [ -0.0030955600000000, -0.0025699300000000, 0.0032652800000000 ] - [ 0.0004869400000000, 0.0024544400000000, 0.0062019300000000 ] - [ -0.0000762900000000, 0.0004402500000000, -0.0016879300000000 ] - [ 0.0001027300000000, 0.0003684200000000, -0.0000971800000000 ] - [ 0.0024967200000000, 0.0012112100000000, -0.0049137400000000 ] - [ 0.0019947200000000, 0.0032079200000000, 0.0007038600000000 ] - [ -0.0003394800000000, -0.0014061500000000, -0.0222150600000000 ] - [ -0.0001856400000000, 0.0000104900000000, 0.0011347500000000 ] - [ 0.0004728300000000, 0.0013170600000000, 0.0010254300000000 ] - [ -0.0158771500000000, 0.0071497300000000, -0.0043971800000000 ] - [ 0.0010268300000000, 0.0001745200000000, 0.0003316800000000 ] - [ 0.0012373100000000, -0.0000200300000000, 0.0019516700000000 ] - [ 0.0034832100000000, -0.0193958000000000, 0.0014363300000000 ] - [ -0.0006512000000000, -0.0000016500000000, -0.0000568800000000 ] - [ 0.0065473800000000, -0.0006186600000000, -0.0037587900000000 ] - [ -0.0005961200000000, 0.0000920800000000, 0.0005118400000000 ] - [ -0.0010354500000000, -0.0004016300000000, -0.0012051100000000 ] - [ -0.0031229800000000, 0.0029294400000000, 0.0030033100000000 ] - [ -0.0058197700000000, -0.0015587800000000, -0.0037001100000000 ] - [ 0.0010178600000000, -0.0002653600000000, 0.0008929700000000 ] - [ 0.0009493400000000, -0.0000862300000000, -0.0008312000000000 ] - [ 0.0020635400000000, -0.0036553500000000, -0.0006340100000000 ] - [ -0.0007148000000000, 0.0001147000000000, 0.0012977500000000 ] - [ -0.0004606800000000, -0.0003922600000000, -0.0007564900000000 ] - [ -0.0211910300000000, 0.0040864300000000, -0.0507253400000000 ] - [ -0.0003217900000000, -0.0004047700000000, 0.0001144800000000 ] - [ 0.0167314900000000, 0.0323188800000000, -0.0111272400000000 ] - [ 0.0001593500000000, 0.0008200800000000, -0.0006844500000000 ] - [ -0.0001973900000000, -0.0007375400000000, -0.0021937200000000 ] - [ 0.0295963700000000, -0.0177466900000000, -0.0475986100000000 ] - [ -0.0004590700000000, 0.0000054000000000, 0.0007545400000000 ] - [ -0.0000144500000000, -0.0000126500000000, -0.0011259100000000 ] - [ 0.0032622000000000, 0.0077581700000000, -0.0032794900000000 ] - [ 0.0117052700000000, 0.0357268300000000, 0.3978473700000000 ] - [ -0.0002860300000000, 0.0002387800000000, 0.0001992800000000 ] - [ 0.0011135000000000, -0.0004336100000000, 0.0002503200000000 ] - [ 0.0009911500000000, -0.0002748600000000, -0.0036756000000000 ] - [ 0.0041452000000000, -0.0011058200000000, 0.0045769200000000 ] - [ -0.0006586400000000, 0.0004210000000000, 0.0008178200000000 ] - [ -0.0015116800000000, -0.0014656400000000, 0.0001352200000000 ] - [ -0.0011567100000000, 0.0031127200000000, -0.0054860900000000 ] - [ -0.0025417000000000, -0.0047757200000000, -0.0007805200000000 ] - [ 0.0001369200000000, 0.0002234800000000, 0.0037301900000000 ] - [ 0.0001382400000000, -0.0000234800000000, -0.0003067100000000 ] - [ 0.0007480600000000, 0.0005743500000000, -0.0010021000000000 ] - [ 0.0005097900000000, -0.0008653000000000, 0.0012129000000000 ] - [ -0.0019304600000000, 0.0003856000000000, 0.0006502500000000 ] - [ -0.0186125600000000, -0.0183267400000000, 0.0067058900000000 ] - [ -0.0006973400000000, -0.0007740000000000, -0.0006375500000000 ] - [ -0.0204453400000000, 0.0066986900000000, -0.0295705600000000 ] - [ 0.0005497300000000, -0.0007682200000000, 0.0003458400000000 ] - [ 0.0012772600000000, -0.0004742700000000, -0.0021519200000000 ] - [ 0.0007112200000000, 0.0005716900000000, -0.0002595000000000 ] - [ -0.0008984300000000, -0.0005714600000000, -0.0013511300000000 ] - [ -0.0001557000000000, 0.0003583700000000, 0.0045490300000000 ] - [ -0.0000025400000000, -0.0001291800000000, -0.0000190400000000 ] - [ 0.0006901900000000, -0.0011316600000000, -0.0014437800000000 ] - [ -0.0056731900000000, -0.0010716600000000, 0.0112246200000000 ] - [ -0.0001206600000000, 0.0001550700000000, -0.0003409300000000 ] - [ 0.0023692200000000, -0.0047047800000000, -0.0000606900000000 ] - [ 0.0012254300000000, -0.0020533100000000, -0.0087288300000000 ] - [ 0.0004218800000000, -0.0015595900000000, 0.0002767300000000 ] - [ 0.0063674500000000, 0.0023273000000000, 0.0053807400000000 ] - [ 0.0000762000000000, 0.0009665600000000, -0.0005887100000000 ] - [ -0.0031599900000000, -0.0009649400000000, -0.0012046200000000 ]- atom: 53 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ -0.0005580000000000, -0.0058370900000000, -0.0026913700000000 ] - [ -0.0011553200000000, -0.0013686800000000, -0.0030356600000000 ] - [ 0.0012110300000000, -0.0011284900000000, 0.0005293200000000 ] - [ 0.0004366800000000, 0.0005588200000000, -0.0000662900000000 ] - [ -0.0030966800000000, 0.0022049100000000, 0.0000428600000000 ] - [ 0.0016145800000000, 0.0007264700000000, 0.0011599100000000 ] - [ -0.0018877500000000, 0.0000171800000000, -0.0005956700000000 ] - [ -0.0019873800000000, -0.0000607500000000, -0.0006988900000000 ] - [ 0.0805867700000000, -0.0584447000000000, 0.0226377500000000 ] - [ 0.0027766800000000, -0.0008806500000000, 0.0005131000000000 ] - [ 0.0000560500000000, 0.0000118500000000, 0.0003866400000000 ] - [ 0.0000727000000000, 0.0015345200000000, 0.0002143700000000 ] - [ -0.0086994700000000, 0.0029259100000000, -0.0089569600000000 ] - [ -0.0008876900000000, -0.0003944500000000, -0.0008336800000000 ] - [ -0.0002159500000000, 0.0003220800000000, -0.0007864700000000 ] - [ -0.0010027800000000, 0.0001409100000000, 0.0004222900000000 ] - [ 0.0793704500000000, 0.0325900800000000, 0.0093594800000000 ] - [ -0.0009706200000000, -0.0008900100000000, -0.0010454100000000 ] - [ -0.0005408200000000, -0.0000358300000000, -0.0007794800000000 ] - [ 0.0005709800000000, -0.0003353800000000, 0.0008486400000000 ] - [ -0.0095801500000000, 0.0037704100000000, -0.0000188900000000 ] - [ 0.0008670600000000, -0.0000356500000000, 0.0008409000000000 ] - [ 0.0010264900000000, -0.0005496900000000, 0.0005352100000000 ] - [ -0.0024467500000000, -0.0002420400000000, -0.0044920900000000 ] - [ -0.0006872000000000, 0.0006653600000000, 0.0001241700000000 ] - [ 0.0072814600000000, -0.0013410200000000, -0.0013736100000000 ] - [ -0.0003926300000000, 0.0006962900000000, -0.0002467800000000 ] - [ -0.0009007400000000, -0.0004481100000000, -0.0000437700000000 ] - [ 0.0022965400000000, 0.0004550000000000, 0.0022347200000000 ] - [ 0.0198548700000000, -0.0308115600000000, 0.0187166000000000 ] - [ 0.0013962300000000, -0.0002022300000000, 0.0005570700000000 ] - [ 0.0013816000000000, -0.0002628600000000, 0.0006063800000000 ] - [ 0.0042634000000000, -0.0012160900000000, -0.0009048900000000 ] - [ -0.0007637700000000, 0.0001877600000000, -0.0001900100000000 ] - [ -0.0005197400000000, 0.0005396400000000, 0.0001973400000000 ] - [ 0.0012313700000000, -0.0004147200000000, 0.0019646800000000 ] - [ -0.0092836700000000, 0.0072116300000000, -0.0038446500000000 ] - [ 0.0009640700000000, 0.0027905900000000, 0.0010451100000000 ] - [ 0.0004213400000000, -0.0012535700000000, 0.0006042500000000 ] - [ -0.0004184800000000, -0.0002293600000000, -0.0008082400000000 ] - [ 0.0184533400000000, 0.0082966800000000, 0.0014171700000000 ] - [ -0.0005969600000000, 0.0006392900000000, 0.0000482700000000 ] - [ -0.0003534000000000, 0.0001842100000000, 0.0000374200000000 ] - [ 0.0004606000000000, -0.0000068300000000, 0.0020233700000000 ] - [ 0.0011100200000000, 0.0022925800000000, 0.0026154300000000 ] - [ -0.0009046800000000, 0.0006927600000000, 0.0000346800000000 ] - [ -0.0003114000000000, 0.0001478900000000, 0.0002799200000000 ] - [ 0.0014920900000000, -0.0008802900000000, -0.0007675700000000 ] - [ 0.0028508700000000, -0.0001432200000000, 0.0005362200000000 ] - [ -0.0004298700000000, -0.0001512300000000, -0.0010270200000000 ] - [ -0.0005719000000000, -0.0004142500000000, 0.0004515700000000 ] - [ 0.0021619500000000, -0.0000336100000000, 0.0055190600000000 ] - [ -0.2254335000000000, -0.0052251900000000, -0.0628973000000000 ] - [ 0.0002049200000000, 0.0002524800000000, 0.0004457500000000 ] - [ 0.0002554300000000, 0.0000164600000000, 0.0003559500000000 ] - [ -0.0003753800000000, -0.0000885600000000, -0.0008260800000000 ] - [ -0.0004866400000000, -0.0002553900000000, -0.0001687400000000 ] - [ -0.0001864500000000, 0.0001813500000000, 0.0001012000000000 ] - [ 0.0011623300000000, 0.0008744100000000, 0.0007118200000000 ] - [ -0.0073615500000000, 0.0055979800000000, 0.0034325900000000 ] - [ -0.0084980600000000, 0.0219465100000000, -0.0005710900000000 ] - [ -0.0003519000000000, -0.0012897000000000, -0.0001549000000000 ] - [ 0.0005669500000000, 0.0003472900000000, -0.0000187600000000 ] - [ -0.0004492200000000, -0.0003972700000000, -0.0003618100000000 ] - [ 0.0502219200000000, 0.0228636000000000, 0.0045493200000000 ] - [ 0.0007956500000000, 0.0004352400000000, 0.0005256700000000 ] - [ 0.0002771300000000, -0.0002244100000000, 0.0006916100000000 ] - [ 0.0017344800000000, -0.0005336400000000, -0.0000487600000000 ] - [ -0.0026570400000000, -0.0010015600000000, 0.0021468400000000 ] - [ 0.0003555400000000, 0.0001267100000000, -0.0001669100000000 ] - [ 0.0008554300000000, -0.0015214900000000, 0.0002083300000000 ] - [ 0.0084314400000000, -0.0030244600000000, 0.0084688500000000 ] - [ -0.0004542200000000, -0.0006984800000000, -0.0015246900000000 ] - [ 0.0008731000000000, 0.0015949100000000, -0.0028740600000000 ] - [ -0.0014978400000000, -0.0031495300000000, 0.0028430200000000 ] - [ -0.0030279300000000, 0.0015822900000000, 0.0018356400000000 ]- atom: 53 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ 0.0004118100000000, 0.0050972300000000, 0.0023175500000000 ] - [ 0.0011988900000000, 0.0004276700000000, 0.0035899700000000 ] - [ -0.0012126400000000, 0.0001634500000000, -0.0010520100000000 ] - [ -0.0004749000000000, 0.0003899300000000, -0.0004669500000000 ] - [ 0.0031402100000000, -0.0012487100000000, 0.0005079700000000 ] - [ -0.0000737200000000, -0.0000189700000000, -0.0007382400000000 ] - [ 0.0003487300000000, 0.0007038500000000, 0.0001735900000000 ] - [ 0.0004410100000000, -0.0006386400000000, 0.0002756700000000 ] - [ -0.0779696900000000, 0.0578481500000000, -0.0222900800000000 ] - [ -0.0024833700000000, 0.0001790400000000, -0.0000741600000000 ] - [ 0.0002278500000000, 0.0007074400000000, 0.0000406800000000 ] - [ -0.0003460200000000, -0.0008102400000000, -0.0006362200000000 ] - [ 0.0093837900000000, -0.0034867100000000, 0.0100846700000000 ] - [ 0.0000855800000000, -0.0000730300000000, -0.0002921000000000 ] - [ -0.0005903600000000, 0.0001593900000000, -0.0003340900000000 ] - [ 0.0017963200000000, 0.0003267900000000, 0.0006937100000000 ] - [ -0.0804874100000000, -0.0356629600000000, -0.0092917100000000 ] - [ 0.0009048500000000, 0.0010588900000000, 0.0007006300000000 ] - [ 0.0004699800000000, -0.0001090200000000, 0.0004333000000000 ] - [ -0.0005081400000000, 0.0001646700000000, -0.0004940700000000 ] - [ 0.0085177000000000, -0.0031756600000000, -0.0010403400000000 ] - [ 0.0001771600000000, 0.0006384600000000, 0.0002134900000000 ] - [ 0.0000160100000000, -0.0000417800000000, 0.0005166000000000 ] - [ 0.0013940900000000, -0.0003562200000000, 0.0034245800000000 ] - [ -0.0003190700000000, -0.0002248200000000, 0.0002341000000000 ] - [ -0.0065666800000000, 0.0018352100000000, 0.0013616900000000 ] - [ -0.0002924900000000, -0.0002261900000000, 0.0002518300000000 ] - [ 0.0002179000000000, -0.0000329300000000, 0.0000470200000000 ] - [ -0.0015991100000000, -0.0009253900000000, -0.0022302300000000 ] - [ -0.0212459800000000, 0.0307407400000000, -0.0198034000000000 ] - [ -0.0002097400000000, -0.0003656500000000, 0.0001736100000000 ] - [ -0.0001940500000000, 0.0008228500000000, 0.0001229500000000 ] - [ -0.0036380100000000, 0.0012985300000000, 0.0009286700000000 ] - [ 0.0001393400000000, -0.0001177000000000, 0.0001641600000000 ] - [ -0.0001169500000000, -0.0006097600000000, -0.0002132100000000 ] - [ -0.0005998400000000, 0.0003418500000000, -0.0019471100000000 ] - [ 0.0092670700000000, -0.0059792700000000, 0.0031981200000000 ] - [ -0.0009803500000000, -0.0015503900000000, -0.0003846900000000 ] - [ -0.0004100400000000, 0.0000023000000000, 0.0000650900000000 ] - [ 0.0004084000000000, -0.0010107200000000, 0.0001399200000000 ] - [ -0.0179029200000000, -0.0077483600000000, -0.0019326400000000 ] - [ 0.0003758600000000, -0.0003294200000000, 0.0004901300000000 ] - [ 0.0001325800000000, -0.0005056200000000, 0.0005075500000000 ] - [ -0.0002425000000000, -0.0003075000000000, -0.0025496900000000 ] - [ -0.0008130300000000, -0.0024612800000000, -0.0036913700000000 ] - [ 0.0005882000000000, -0.0008865500000000, 0.0010154600000000 ] - [ -0.0000088100000000, 0.0000333400000000, 0.0007783900000000 ] - [ -0.0011720500000000, 0.0010637300000000, -0.0003033500000000 ] - [ -0.0018319100000000, 0.0005979200000000, -0.0008836500000000 ] - [ -0.0007501000000000, 0.0007156600000000, 0.0003056800000000 ] - [ -0.0004361500000000, -0.0000357500000000, -0.0000864200000000 ] - [ -0.0011317000000000, -0.0004035700000000, -0.0058768400000000 ] - [ 0.2266094100000000, 0.0082585200000000, 0.0627924500000000 ] - [ -0.0002848500000000, -0.0002751800000000, -0.0001711400000000 ] - [ -0.0003349800000000, -0.0000122100000000, -0.0000786000000000 ] - [ 0.0004578600000000, 0.0001094100000000, 0.0005458900000000 ] - [ -0.0001611700000000, -0.0000462100000000, 0.0009526700000000 ] - [ 0.0000745400000000, -0.0006267400000000, -0.0009961900000000 ] - [ -0.0005100200000000, -0.0005734900000000, -0.0015048600000000 ] - [ 0.0067507900000000, -0.0051466000000000, -0.0025996700000000 ] - [ 0.0082148500000000, -0.0216174100000000, 0.0005509700000000 ] - [ 0.0004734800000000, 0.0016731800000000, 0.0002268400000000 ] - [ -0.0004515800000000, -0.0007453100000000, 0.0000911900000000 ] - [ 0.0003248300000000, -0.0000015200000000, 0.0002883600000000 ] - [ -0.0515410700000000, -0.0229312900000000, -0.0055280800000000 ] - [ -0.0006810900000000, 0.0000121800000000, 0.0003735000000000 ] - [ -0.0001562600000000, -0.0002348700000000, 0.0002113300000000 ] - [ -0.0010894700000000, 0.0002274300000000, -0.0007551700000000 ] - [ 0.0024672400000000, 0.0010656600000000, -0.0016177600000000 ] - [ -0.0001577800000000, -0.0000377000000000, -0.0003560500000000 ] - [ -0.0006598000000000, 0.0014854900000000, -0.0007257100000000 ] - [ -0.0084503500000000, 0.0027393300000000, -0.0075251000000000 ] - [ -0.0002152700000000, 0.0000797500000000, 0.0012653000000000 ] - [ -0.0002226600000000, -0.0022135800000000, 0.0031124200000000 ] - [ 0.0021557600000000, 0.0037977900000000, -0.0026116300000000 ] - [ 0.0023520000000000, -0.0009609300000000, -0.0020851800000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0210894600000000, 0.0027466300000000, -0.0118165100000000 ] - [ -0.0013156800000000, -0.0015924400000000, -0.0030152700000000 ] - [ 0.0075586200000000, -0.0135408400000000, -0.0012925600000000 ] - [ 0.0001707900000000, -0.0015087000000000, -0.0016344900000000 ] - [ 0.0007263700000000, 0.0010668500000000, 0.0002700100000000 ] - [ 0.0004171000000000, 0.0043599100000000, 0.0008919900000000 ] - [ -0.0006491300000000, -0.0026397000000000, 0.0003262200000000 ] - [ 0.0008281200000000, -0.0055842500000000, 0.0001186800000000 ] - [ -0.0660312500000000, 0.2521625500000000, -0.0490150900000000 ] - [ 0.0103840600000000, -0.0140124800000000, 0.0021034900000000 ] - [ -0.0003825800000000, -0.0022748600000000, 0.0006988000000000 ] - [ 0.0009955800000000, 0.0011138600000000, -0.0001435400000000 ] - [ 0.0084078600000000, 0.0241507000000000, -0.0032096000000000 ] - [ -0.0009630500000000, -0.0036848800000000, -0.0008090500000000 ] - [ -0.0002723900000000, -0.0041893800000000, -0.0017165600000000 ] - [ 0.0007258100000000, 0.0045424200000000, -0.0003934500000000 ] - [ 0.0337252500000000, 0.0843704300000000, 0.0026357400000000 ] - [ -0.0004475800000000, -0.0049714300000000, -0.0022453800000000 ] - [ -0.0007428000000000, -0.0021244000000000, -0.0006439900000000 ] - [ -0.0003046100000000, 0.0033334600000000, 0.0005556300000000 ] - [ -0.0033197800000000, 0.0069698100000000, -0.0026915600000000 ] - [ -0.0017835300000000, -0.0058216700000000, 0.0005339600000000 ] - [ 0.0001442400000000, -0.0065542200000000, 0.0013218500000000 ] - [ 0.0000142000000000, 0.0033177200000000, 0.0009015600000000 ] - [ 0.0001590500000000, 0.0032526800000000, 0.0010554200000000 ] - [ -0.0013520900000000, -0.0047197800000000, 0.0006183900000000 ] - [ 0.0005336700000000, 0.0026280100000000, -0.0002624500000000 ] - [ -0.0007359200000000, 0.0033549000000000, -0.0006889000000000 ] - [ -0.0012270400000000, -0.0028941400000000, -0.0010031400000000 ] - [ -0.0395340600000000, 0.0131485900000000, -0.0204342500000000 ] - [ -0.0002003600000000, 0.0018608600000000, 0.0002483000000000 ] - [ 0.0004845200000000, 0.0029391100000000, 0.0002134400000000 ] - [ 0.0000766900000000, -0.0036087900000000, 0.0001907300000000 ] - [ -0.0011542200000000, 0.0045801800000000, 0.0008765800000000 ] - [ -0.0018021600000000, 0.0076280000000000, 0.0048926600000000 ] - [ 0.0003251500000000, -0.0021691800000000, 0.0008602400000000 ] - [ 0.0097827200000000, 0.0505617900000000, -0.0236524600000000 ] - [ 0.0047651900000000, 0.0043004000000000, 0.0033220000000000 ] - [ -0.0000137300000000, -0.0002372600000000, 0.0000043800000000 ] - [ 0.0009465800000000, -0.0004466600000000, -0.0023560400000000 ] - [ 0.0114958000000000, -0.0049247600000000, 0.0008195000000000 ] - [ 0.0011206900000000, 0.0091930500000000, -0.0015800800000000 ] - [ -0.0010476300000000, 0.0031656400000000, -0.0007587200000000 ] - [ -0.0008370000000000, -0.0022282100000000, -0.0017069300000000 ] - [ 0.0035197100000000, -0.0021299200000000, 0.0059328300000000 ] - [ -0.0028726000000000, 0.0063922100000000, -0.0003079100000000 ] - [ 0.0001859400000000, 0.0017355200000000, 0.0006911000000000 ] - [ -0.0009527300000000, -0.0010682000000000, -0.0003430900000000 ] - [ 0.0012600200000000, -0.0022445000000000, 0.0015346500000000 ] - [ 0.0000958000000000, -0.0019671000000000, -0.0005284700000000 ] - [ 0.0000153400000000, 0.0023972600000000, -0.0000990800000000 ] - [ 0.0000008400000000, -0.0057432700000000, -0.0012660600000000 ] - [ -0.0009041500000000, -0.5083173900000000, 0.0688203900000000 ] - [ -0.0003001800000000, 0.0047448100000000, 0.0011434900000000 ] - [ -0.0000253200000000, 0.0027414500000000, -0.0002854300000000 ] - [ 0.0001419700000000, -0.0034655300000000, -0.0006854500000000 ] - [ -0.0005991500000000, 0.0000075800000000, 0.0012882500000000 ] - [ -0.0002334800000000, -0.0026208300000000, -0.0016256800000000 ] - [ 0.0007162600000000, 0.0017572200000000, 0.0002080300000000 ] - [ 0.0091303200000000, 0.0377201800000000, 0.0253420500000000 ] - [ 0.0214487000000000, 0.0697110700000000, 0.0028803200000000 ] - [ -0.0042371800000000, 0.0040394300000000, -0.0021684800000000 ] - [ 0.0008193300000000, 0.0012496800000000, -0.0002905000000000 ] - [ 0.0001348500000000, -0.0015010800000000, -0.0008422600000000 ] - [ 0.0258147500000000, -0.0064513200000000, 0.0056257000000000 ] - [ 0.0010008900000000, 0.0031820500000000, 0.0017583500000000 ] - [ 0.0006431300000000, 0.0020833300000000, 0.0002728900000000 ] - [ 0.0007048400000000, 0.0003778100000000, 0.0001138400000000 ] - [ -0.0011259700000000, 0.0031600700000000, 0.0026004700000000 ] - [ 0.0004871200000000, -0.0027152500000000, 0.0008499400000000 ] - [ 0.0001495200000000, -0.0129322900000000, -0.0007387400000000 ] - [ 0.0006586600000000, 0.0126369800000000, -0.0025626700000000 ] - [ -0.0031096900000000, 0.0001542600000000, -0.0035022600000000 ] - [ 0.0008194300000000, -0.0041783400000000, 0.0051615800000000 ] - [ -0.0041555700000000, -0.0017918500000000, 0.0013924000000000 ] - [ 0.0021866000000000, -0.0019835400000000, -0.0027597800000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0206395500000000, -0.0033014900000000, 0.0112959800000000 ] - [ 0.0013583100000000, 0.0006649600000000, 0.0035599400000000 ] - [ -0.0075914100000000, 0.0125867200000000, 0.0007412600000000 ] - [ -0.0001955200000000, 0.0024679500000000, 0.0010774500000000 ] - [ -0.0006969800000000, -0.0001430600000000, 0.0002607500000000 ] - [ 0.0011237100000000, -0.0036547200000000, -0.0004657100000000 ] - [ -0.0008926000000000, 0.0033470900000000, -0.0007453300000000 ] - [ -0.0023658000000000, 0.0048450000000000, -0.0005404300000000 ] - [ 0.0614953800000000, -0.2364033800000000, 0.0445682300000000 ] - [ -0.0101165800000000, 0.0132695700000000, -0.0016680600000000 ] - [ 0.0006505300000000, 0.0029991100000000, -0.0002565700000000 ] - [ -0.0012737100000000, -0.0004153600000000, -0.0002913900000000 ] - [ -0.0076015600000000, -0.0244816800000000, 0.0042629200000000 ] - [ 0.0001646500000000, 0.0031989400000000, -0.0003113300000000 ] - [ -0.0005143700000000, 0.0046534200000000, 0.0005910000000000 ] - [ 0.0000798000000000, -0.0040558600000000, 0.0015253800000000 ] - [ -0.0388660000000000, -0.0906638800000000, -0.0029746300000000 ] - [ 0.0003794500000000, 0.0051210500000000, 0.0018737700000000 ] - [ 0.0006827000000000, 0.0019452800000000, 0.0002800800000000 ] - [ 0.0003679300000000, -0.0034598100000000, -0.0001977100000000 ] - [ 0.0023041100000000, -0.0063846000000000, 0.0016386400000000 ] - [ 0.0028385700000000, 0.0063995400000000, 0.0005239600000000 ] - [ 0.0009074700000000, 0.0059555300000000, -0.0002570000000000 ] - [ -0.0010565200000000, -0.0038910000000000, -0.0019526000000000 ] - [ -0.0011771300000000, -0.0027878200000000, -0.0006945200000000 ] - [ 0.0020162300000000, 0.0051762200000000, -0.0006132600000000 ] - [ -0.0012234000000000, -0.0021387400000000, 0.0002642200000000 ] - [ 0.0000375800000000, -0.0038260300000000, 0.0006864100000000 ] - [ 0.0019039800000000, 0.0024068300000000, 0.0009907900000000 ] - [ 0.0379950400000000, -0.0137421300000000, 0.0195206900000000 ] - [ 0.0013792700000000, -0.0024168100000000, 0.0004733100000000 ] - [ 0.0006996100000000, -0.0023754900000000, 0.0005153500000000 ] - [ 0.0005561200000000, 0.0036952600000000, -0.0001599500000000 ] - [ 0.0005070500000000, -0.0044921000000000, -0.0008847900000000 ] - [ 0.0011853000000000, -0.0077139700000000, -0.0049322500000000 ] - [ 0.0003023600000000, 0.0020759200000000, -0.0008379800000000 ] - [ -0.0101708900000000, -0.0501329900000000, 0.0234850900000000 ] - [ -0.0047114500000000, -0.0030642100000000, -0.0026276500000000 ] - [ 0.0000188900000000, -0.0009944300000000, 0.0006683900000000 ] - [ -0.0009525200000000, -0.0008193100000000, 0.0016666000000000 ] - [ -0.0113340600000000, 0.0051081700000000, -0.0013803200000000 ] - [ -0.0013342400000000, -0.0088931100000000, 0.0021345400000000 ] - [ 0.0008342200000000, -0.0034793700000000, 0.0012876600000000 ] - [ 0.0010510200000000, 0.0019087900000000, 0.0011454400000000 ] - [ -0.0032010700000000, 0.0018959000000000, -0.0069708100000000 ] - [ 0.0025481900000000, -0.0065534100000000, 0.0013693300000000 ] - [ -0.0005023600000000, -0.0015544500000000, 0.0003705400000000 ] - [ 0.0012602000000000, 0.0012625500000000, -0.0007133800000000 ] - [ -0.0002523100000000, 0.0026904200000000, -0.0019040600000000 ] - [ -0.0012792800000000, 0.0025315700000000, -0.0002062800000000 ] - [ -0.0010311400000000, -0.0028503100000000, 0.0004500500000000 ] - [ 0.0010035100000000, 0.0052623600000000, 0.0009159200000000 ] - [ 0.0126071100000000, 0.4977084100000000, -0.0633799900000000 ] - [ 0.0002323100000000, -0.0047369600000000, -0.0008538200000000 ] - [ -0.0000512200000000, -0.0027188800000000, 0.0005632100000000 ] - [ -0.0000600000000000, 0.0034651800000000, 0.0004050700000000 ] - [ -0.0000533300000000, -0.0003232400000000, -0.0004917400000000 ] - [ 0.0001160700000000, 0.0021513200000000, 0.0007166800000000 ] - [ -0.0000695000000000, -0.0014638900000000, -0.0009893200000000 ] - [ -0.0100525200000000, -0.0378234000000000, -0.0250031900000000 ] - [ -0.0211575100000000, -0.0677428800000000, -0.0029368000000000 ] - [ 0.0043550500000000, -0.0036047800000000, 0.0022445200000000 ] - [ -0.0006912600000000, -0.0016411600000000, 0.0003579700000000 ] - [ -0.0002536800000000, 0.0011174700000000, 0.0007731600000000 ] - [ -0.0255854500000000, 0.0071550300000000, -0.0064918600000000 ] - [ -0.0008807300000000, -0.0027242000000000, -0.0008535700000000 ] - [ -0.0005333100000000, -0.0025240500000000, 0.0006232700000000 ] - [ -0.0000573900000000, -0.0006455700000000, -0.0009034900000000 ] - [ 0.0009399200000000, -0.0030463200000000, -0.0020881800000000 ] - [ -0.0003004200000000, 0.0027834200000000, -0.0013754700000000 ] - [ 0.0000400300000000, 0.0127772200000000, 0.0002138700000000 ] - [ -0.0007961600000000, -0.0126979900000000, 0.0031588400000000 ] - [ 0.0024596800000000, -0.0007959900000000, 0.0032601700000000 ] - [ -0.0001500100000000, 0.0035574700000000, -0.0048896900000000 ] - [ 0.0048250800000000, 0.0023735000000000, -0.0011226100000000 ] - [ -0.0028325600000000, 0.0026216700000000, 0.0025052400000000 ]- atom: 53 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ 0.0007053700000000, -0.0006365500000000, 0.0045955200000000 ] - [ -0.0004929300000000, -0.0011468700000000, -0.0012806900000000 ] - [ 0.0046680200000000, -0.0058612200000000, 0.0019155200000000 ] - [ -0.0001883500000000, 0.0000084800000000, -0.0001584700000000 ] - [ 0.0014432000000000, -0.0001154600000000, 0.0016336900000000 ] - [ 0.0015175100000000, -0.0001041900000000, -0.0016816700000000 ] - [ -0.0008372300000000, 0.0006756100000000, -0.0003390200000000 ] - [ -0.0017708600000000, 0.0010632900000000, -0.0005226700000000 ] - [ -0.0080425700000000, -0.0184866100000000, 0.0456052500000000 ] - [ -0.0055333700000000, 0.0052139000000000, 0.0020610100000000 ] - [ 0.0005888200000000, 0.0008701200000000, -0.0002161600000000 ] - [ 0.0003977000000000, 0.0008278600000000, -0.0021011400000000 ] - [ -0.0020076600000000, -0.0074386400000000, 0.0044584100000000 ] - [ -0.0003413200000000, 0.0004193100000000, -0.0010300100000000 ] - [ -0.0006330000000000, 0.0006509800000000, 0.0002249600000000 ] - [ -0.0005819400000000, -0.0009581800000000, 0.0005975900000000 ] - [ -0.0203524100000000, -0.0122999400000000, 0.0400421200000000 ] - [ -0.0002591900000000, 0.0005839800000000, 0.0005348900000000 ] - [ -0.0003535500000000, 0.0004884900000000, -0.0000809400000000 ] - [ 0.0005329800000000, -0.0004054500000000, -0.0013066300000000 ] - [ 0.0013587500000000, -0.0018146800000000, 0.0006431100000000 ] - [ 0.0016439100000000, 0.0016111300000000, 0.0008483200000000 ] - [ 0.0002470400000000, -0.0013739800000000, 0.0002983200000000 ] - [ -0.0009563600000000, -0.0007472300000000, -0.0022229200000000 ] - [ -0.0006722000000000, -0.0003911500000000, -0.0006039900000000 ] - [ 0.0003605000000000, 0.0019563800000000, -0.0003061800000000 ] - [ -0.0006840000000000, -0.0002971600000000, 0.0003107900000000 ] - [ -0.0000752400000000, -0.0003691300000000, -0.0001184000000000 ] - [ 0.0020549400000000, 0.0005253600000000, 0.0014190900000000 ] - [ 0.0139393900000000, -0.0065003300000000, -0.0116373900000000 ] - [ 0.0010673700000000, -0.0007016500000000, 0.0008278200000000 ] - [ 0.0007312600000000, -0.0001147700000000, 0.0003428400000000 ] - [ 0.0000483400000000, 0.0007917600000000, -0.0009604500000000 ] - [ -0.0002914700000000, -0.0007742700000000, -0.0004216400000000 ] - [ -0.0014925000000000, 0.0021797700000000, 0.0017682500000000 ] - [ 0.0003808700000000, 0.0002673200000000, 0.0006559300000000 ] - [ -0.0012006900000000, -0.0292602500000000, 0.0030824700000000 ] - [ -0.0004225700000000, -0.0000796400000000, -0.0005694300000000 ] - [ 0.0000547200000000, -0.0008216200000000, 0.0008125700000000 ] - [ -0.0002378800000000, -0.0010381500000000, 0.0003794200000000 ] - [ -0.0055624500000000, -0.0018463200000000, -0.0037426300000000 ] - [ -0.0003283900000000, -0.0032956200000000, 0.0007705900000000 ] - [ -0.0003147300000000, -0.0000416400000000, 0.0003842600000000 ] - [ 0.0000061700000000, -0.0001450900000000, 0.0017322500000000 ] - [ 0.0020584500000000, 0.0025136600000000, -0.0001622800000000 ] - [ -0.0003966900000000, 0.0000259500000000, -0.0030691100000000 ] - [ -0.0002669100000000, -0.0000455200000000, 0.0010081100000000 ] - [ -0.0012355000000000, 0.0007293700000000, 0.0000488900000000 ] - [ -0.0000163200000000, 0.0008766200000000, -0.0010556800000000 ] - [ -0.0007693900000000, 0.0005565600000000, 0.0003252500000000 ] - [ -0.0003521200000000, -0.0002013900000000, 0.0008008700000000 ] - [ 0.0014608200000000, 0.0006541400000000, -0.0003031900000000 ] - [ 0.0244228500000000, 0.0647436900000000, -0.0762641500000000 ] - [ 0.0001550800000000, -0.0010271600000000, -0.0001749100000000 ] - [ 0.0000543300000000, -0.0004057100000000, 0.0002523000000000 ] - [ -0.0004458200000000, 0.0005432700000000, 0.0014429400000000 ] - [ -0.0006653700000000, 0.0003674100000000, 0.0008007600000000 ] - [ 0.0002574700000000, 0.0002194700000000, 0.0003427800000000 ] - [ 0.0007805100000000, 0.0007129200000000, -0.0001497800000000 ] - [ 0.0073916800000000, 0.0260511400000000, 0.0064399200000000 ] - [ 0.0009596700000000, -0.0086747000000000, -0.0113320900000000 ] - [ 0.0014317400000000, -0.0018729300000000, 0.0002136000000000 ] - [ -0.0001507000000000, -0.0004462800000000, 0.0001576700000000 ] - [ -0.0004090000000000, -0.0002135300000000, 0.0009752900000000 ] - [ -0.0182180000000000, -0.0055943500000000, -0.0125248100000000 ] - [ 0.0000915400000000, -0.0001930600000000, 0.0002333900000000 ] - [ 0.0005300400000000, -0.0002583900000000, 0.0004226900000000 ] - [ -0.0001425400000000, -0.0002379100000000, -0.0008830300000000 ] - [ 0.0021938000000000, 0.0006388100000000, -0.0015666600000000 ] - [ 0.0005773600000000, 0.0004245800000000, -0.0013516800000000 ] - [ 0.0002209900000000, 0.0014504000000000, 0.0002379900000000 ] - [ 0.0029372600000000, -0.0050727300000000, 0.0109661400000000 ] - [ -0.0018058100000000, -0.0000746800000000, -0.0020499500000000 ] - [ -0.0001692000000000, 0.0002487300000000, -0.0011671200000000 ] - [ 0.0021462400000000, 0.0017544000000000, -0.0003750400000000 ] - [ -0.0007404400000000, 0.0007392400000000, 0.0011163600000000 ]- atom: 53 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ -0.0009280800000000, -0.0001141800000000, -0.0049772100000000 ] - [ 0.0005292800000000, 0.0001939600000000, 0.0018156600000000 ] - [ -0.0047056600000000, 0.0049073300000000, -0.0024508600000000 ] - [ 0.0001434200000000, 0.0009235900000000, -0.0003745500000000 ] - [ -0.0014185400000000, 0.0010721600000000, -0.0011055200000000 ] - [ 0.0000304500000000, 0.0008266900000000, 0.0021016700000000 ] - [ -0.0007034300000000, 0.0000333700000000, -0.0000829000000000 ] - [ 0.0002296700000000, -0.0017596700000000, 0.0001029500000000 ] - [ 0.0100934900000000, 0.0166394800000000, -0.0444486600000000 ] - [ 0.0058233400000000, -0.0059405600000000, -0.0016400700000000 ] - [ -0.0003109700000000, -0.0001624600000000, 0.0006403100000000 ] - [ -0.0006840500000000, -0.0001035300000000, 0.0016697800000000 ] - [ 0.0027534700000000, 0.0069197600000000, -0.0033826900000000 ] - [ -0.0004667000000000, -0.0008869100000000, -0.0000921600000000 ] - [ -0.0001747700000000, -0.0001708500000000, -0.0013474900000000 ] - [ 0.0013874100000000, 0.0014220900000000, 0.0005341800000000 ] - [ 0.0208353400000000, 0.0126492200000000, -0.0398001900000000 ] - [ 0.0001948800000000, -0.0004197600000000, -0.0008822400000000 ] - [ 0.0002865100000000, -0.0006394400000000, -0.0002779900000000 ] - [ -0.0004614900000000, 0.0002252100000000, 0.0016652600000000 ] - [ -0.0024144100000000, 0.0023930800000000, -0.0016766600000000 ] - [ -0.0005996400000000, -0.0010185700000000, 0.0002031400000000 ] - [ 0.0007997200000000, 0.0007936000000000, 0.0007485400000000 ] - [ -0.0000980000000000, 0.0001519600000000, 0.0011512500000000 ] - [ -0.0003351000000000, 0.0008311300000000, 0.0009675500000000 ] - [ 0.0003627400000000, -0.0014971300000000, 0.0003169900000000 ] - [ -0.0000162000000000, 0.0007474100000000, -0.0003296000000000 ] - [ -0.0006249300000000, -0.0000914100000000, 0.0001059600000000 ] - [ -0.0013460300000000, -0.0009699600000000, -0.0013895900000000 ] - [ -0.0150390500000000, 0.0058557500000000, 0.0110383300000000 ] - [ 0.0001363200000000, 0.0001656900000000, -0.0000844400000000 ] - [ 0.0004740000000000, 0.0006407300000000, 0.0004029500000000 ] - [ 0.0005955600000000, -0.0006904200000000, 0.0009702200000000 ] - [ -0.0003333400000000, 0.0008674500000000, 0.0003993100000000 ] - [ 0.0008643500000000, -0.0022763700000000, -0.0017882600000000 ] - [ 0.0002525000000000, -0.0003594500000000, -0.0006408600000000 ] - [ 0.0011883700000000, 0.0302300600000000, -0.0037791600000000 ] - [ 0.0004189000000000, 0.0013247500000000, 0.0012301700000000 ] - [ -0.0000417500000000, -0.0004347600000000, -0.0001397800000000 ] - [ 0.0002292000000000, -0.0001944700000000, -0.0010444500000000 ] - [ 0.0057833900000000, 0.0021991400000000, 0.0032410500000000 ] - [ 0.0001029000000000, 0.0036181500000000, -0.0002430200000000 ] - [ 0.0000910700000000, -0.0002870600000000, 0.0001464500000000 ] - [ 0.0002225600000000, -0.0001810300000000, -0.0022468100000000 ] - [ -0.0017295900000000, -0.0026716100000000, -0.0009148400000000 ] - [ 0.0000939500000000, -0.0002265300000000, 0.0041424000000000 ] - [ -0.0000436900000000, 0.0002404000000000, 0.0000652800000000 ] - [ 0.0015625100000000, -0.0005456700000000, -0.0011188900000000 ] - [ 0.0010248800000000, -0.0004303200000000, 0.0006822400000000 ] - [ -0.0004378900000000, -0.0000277200000000, -0.0010746100000000 ] - [ -0.0006551600000000, -0.0002436400000000, -0.0004345200000000 ] - [ -0.0004461900000000, -0.0010818500000000, -0.0000336600000000 ] - [ -0.0254604300000000, -0.0630402700000000, 0.0751937100000000 ] - [ -0.0002517500000000, 0.0010221400000000, 0.0004446900000000 ] - [ -0.0001478800000000, 0.0003972500000000, 0.0000227500000000 ] - [ 0.0005392500000000, -0.0005404700000000, -0.0017156000000000 ] - [ 0.0000161300000000, -0.0006415000000000, -0.0000044300000000 ] - [ -0.0003596300000000, -0.0006664900000000, -0.0012543800000000 ] - [ -0.0001286900000000, -0.0004167700000000, -0.0006483000000000 ] - [ -0.0081269400000000, -0.0259257700000000, -0.0056348800000000 ] - [ -0.0012120500000000, 0.0089857500000000, 0.0112512100000000 ] - [ -0.0012972700000000, 0.0022980000000000, -0.0001321800000000 ] - [ 0.0002914000000000, 0.0000189400000000, -0.0000725400000000 ] - [ 0.0002716700000000, -0.0002222800000000, -0.0010568600000000 ] - [ 0.0181714000000000, 0.0060892700000000, 0.0114832200000000 ] - [ 0.0000042100000000, 0.0006450700000000, 0.0006738800000000 ] - [ -0.0004328900000000, -0.0002040100000000, 0.0004909400000000 ] - [ 0.0007942800000000, -0.0000549100000000, 0.0000819000000000 ] - [ -0.0024177300000000, -0.0005811400000000, 0.0020850100000000 ] - [ -0.0003833600000000, -0.0003368700000000, 0.0008281500000000 ] - [ -0.0000238400000000, -0.0014954400000000, -0.0007604900000000 ] - [ -0.0028998700000000, 0.0048783400000000, -0.0102860400000000 ] - [ 0.0011481300000000, -0.0005455500000000, 0.0017943500000000 ] - [ 0.0008326200000000, -0.0008651100000000, 0.0013872100000000 ] - [ -0.0014917400000000, -0.0011362500000000, 0.0006342500000000 ] - [ 0.0000694800000000, -0.0001087800000000, -0.0013455700000000 ]- atom: 57 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ -0.0025779800000000, -0.0001579700000000, 0.0007393600000000 ] - [ -0.0031666600000000, -0.0007209800000000, -0.0017620200000000 ] - [ 0.0002677700000000, -0.0013674800000000, -0.0001549400000000 ] - [ 0.0870260200000000, 0.0972002000000000, 0.0018755800000000 ] - [ 0.0000672900000000, -0.0004280500000000, -0.0005873200000000 ] - [ 0.0038898100000000, 0.0011887500000000, 0.0026237200000000 ] - [ -0.0028705000000000, 0.0002239300000000, -0.0015039400000000 ] - [ -0.0015361600000000, -0.0003203000000000, -0.0003290100000000 ] - [ 0.0020871400000000, 0.0009274200000000, 0.0023880900000000 ] - [ -0.0009370500000000, -0.0018312600000000, 0.0007487700000000 ] - [ 0.0046591000000000, 0.0061782700000000, -0.0108014000000000 ] - [ -0.0005097900000000, -0.0004855500000000, -0.0004782000000000 ] - [ 0.0015719300000000, -0.0005335100000000, 0.0010978300000000 ] - [ 0.0021983600000000, 0.0028544700000000, 0.0003304100000000 ] - [ 0.0003500500000000, 0.0008031400000000, 0.0009599100000000 ] - [ -0.0020489900000000, -0.0090055800000000, -0.0045535800000000 ] - [ 0.0008280100000000, -0.0002470000000000, 0.0005719300000000 ] - [ -0.0032623200000000, 0.0002626600000000, -0.0002269600000000 ] - [ -0.0004214300000000, -0.0010081100000000, -0.0005483200000000 ] - [ 0.0485914500000000, 0.0069366600000000, -0.0068023700000000 ] - [ -0.0027451000000000, -0.0009899700000000, -0.0045340300000000 ] - [ 0.0015955400000000, -0.0068787500000000, 0.0005480300000000 ] - [ 0.0028877000000000, -0.0007387700000000, 0.0019472900000000 ] - [ -0.0030697400000000, -0.0001188500000000, -0.0000216300000000 ] - [ -0.0015180100000000, 0.0020712500000000, -0.0015968100000000 ] - [ 0.0003447400000000, 0.0009169400000000, 0.0013384800000000 ] - [ -0.0029878700000000, 0.0015220500000000, 0.0003937200000000 ] - [ -0.0010069400000000, -0.0004720500000000, -0.0007645900000000 ] - [ 0.0034980000000000, 0.0017428600000000, 0.0001102300000000 ] - [ -0.0017818900000000, -0.0005025400000000, -0.0015620800000000 ] - [ 0.0006712100000000, -0.0007040200000000, 0.0003517400000000 ] - [ 0.0009651000000000, -0.0010724500000000, 0.0012509300000000 ] - [ 0.0008169700000000, 0.0016486900000000, 0.0012088900000000 ] - [ -0.0068999700000000, 0.0188464100000000, -0.0101025300000000 ] - [ -0.0009710000000000, 0.0003696600000000, -0.0000710500000000 ] - [ 0.0018197700000000, -0.0006474700000000, 0.0005463200000000 ] - [ -0.0001485300000000, 0.0014408200000000, -0.0006078000000000 ] - [ 0.0017680400000000, 0.0005737100000000, 0.0006542800000000 ] - [ 0.0003960400000000, 0.0001362000000000, 0.0004996300000000 ] - [ -0.0107016000000000, -0.0031654400000000, -0.0018093900000000 ] - [ 0.0018479300000000, -0.0005324600000000, 0.0002194200000000 ] - [ 0.0010819700000000, 0.0021557000000000, -0.0003097400000000 ] - [ -0.0025703300000000, 0.0002432000000000, 0.0029579100000000 ] - [ 0.0010878600000000, 0.0001976700000000, -0.0002129900000000 ] - [ 0.0030606400000000, -0.0003407800000000, -0.0002850400000000 ] - [ -0.0000761000000000, 0.0004867300000000, 0.0001697400000000 ] - [ 0.0004175100000000, 0.0289110100000000, 0.0212285800000000 ] - [ 0.0003275300000000, 0.0004015500000000, -0.0000642600000000 ] - [ 0.0062194500000000, 0.0053495300000000, 0.0051599700000000 ] - [ -0.0032443200000000, 0.0025735800000000, -0.0006034600000000 ] - [ -0.0013866700000000, -0.0017490300000000, -0.0011134000000000 ] - [ 0.0010798500000000, 0.0002266200000000, -0.0007840400000000 ] - [ -0.0001194100000000, -0.0002804400000000, -0.0005697900000000 ] - [ 0.0013694800000000, -0.0003843300000000, 0.0001940200000000 ] - [ 0.0007922500000000, 0.0003977300000000, 0.0009560800000000 ] - [ -0.0070512400000000, -0.0095565800000000, 0.0053829900000000 ] - [ -0.1512440100000000, -0.1622594400000000, 0.0146993900000000 ] - [ 0.0219147000000000, 0.0232061000000000, -0.0237406200000000 ] - [ 0.0020832700000000, 0.0001463900000000, -0.0002166200000000 ] - [ -0.0006778100000000, 0.0007343500000000, 0.0002088900000000 ] - [ 0.0006833800000000, -0.0006416800000000, -0.0009979400000000 ] - [ 0.0007603300000000, 0.0004584700000000, 0.0001633600000000 ] - [ 0.0010873600000000, -0.0010142200000000, 0.0022779100000000 ] - [ -0.0003294100000000, 0.0003324000000000, -0.0004774400000000 ] - [ -0.0008110900000000, 0.0008253400000000, -0.0007321200000000 ] - [ 0.0024411100000000, -0.0038502100000000, 0.0008311400000000 ] - [ 0.0000817900000000, 0.0000110700000000, 0.0000460400000000 ] - [ 0.0001094100000000, 0.0006915600000000, 0.0000549000000000 ] - [ -0.0006386500000000, 0.0008951000000000, -0.0011472500000000 ] - [ 0.0000660200000000, -0.0041790300000000, -0.0009805500000000 ] - [ -0.0015535100000000, -0.0003534300000000, 0.0003443700000000 ] - [ -0.0016027800000000, 0.0001371200000000, -0.0000361600000000 ] - [ -0.0004186800000000, -0.0017802000000000, 0.0004268000000000 ] - [ -0.0012883500000000, 0.0031749000000000, 0.0034532700000000 ] - [ 0.0010094500000000, -0.0012083200000000, -0.0000883400000000 ] - [ 0.0083525400000000, 0.0021260500000000, 0.0022177800000000 ]- atom: 57 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ 0.0022969600000000, -0.0005599500000000, -0.0011508900000000 ] - [ 0.0031903800000000, -0.0002271700000000, 0.0022823500000000 ] - [ -0.0003050400000000, 0.0004241400000000, -0.0003834500000000 ] - [ -0.0870869500000000, -0.0932870300000000, -0.0028052900000000 ] - [ -0.0000281800000000, 0.0013740700000000, 0.0011354500000000 ] - [ -0.0023731800000000, -0.0005113100000000, -0.0022247200000000 ] - [ 0.0013440700000000, 0.0004960600000000, 0.0010898400000000 ] - [ -0.0000008200000000, -0.0003984800000000, -0.0000925600000000 ] - [ -0.0005530600000000, -0.0016359200000000, -0.0019482700000000 ] - [ 0.0012191900000000, 0.0011207000000000, -0.0003203000000000 ] - [ -0.0043436700000000, -0.0053987300000000, 0.0112552500000000 ] - [ 0.0002443400000000, 0.0012024600000000, 0.0000508400000000 ] - [ -0.0007726500000000, 0.0000615100000000, 0.0000258600000000 ] - [ -0.0030103800000000, -0.0033496600000000, -0.0014646000000000 ] - [ -0.0011544500000000, -0.0003279600000000, -0.0020865800000000 ] - [ 0.0028313900000000, 0.0094662900000000, 0.0056703000000000 ] - [ -0.0007617300000000, 0.0004127800000000, -0.0002154600000000 ] - [ 0.0032150400000000, -0.0001114300000000, -0.0001251900000000 ] - [ 0.0003585900000000, 0.0008511900000000, 0.0001943100000000 ] - [ -0.0483899000000000, -0.0073174700000000, 0.0072253500000000 ] - [ 0.0017000400000000, 0.0015837900000000, 0.0034946000000000 ] - [ -0.0005643000000000, 0.0075230300000000, 0.0004978500000000 ] - [ -0.0018516100000000, 0.0001521100000000, -0.0009003900000000 ] - [ 0.0020275900000000, -0.0004656200000000, -0.0010337200000000 ] - [ 0.0005061100000000, -0.0016179400000000, 0.0019578400000000 ] - [ 0.0003429200000000, -0.0004441600000000, -0.0013449500000000 ] - [ 0.0023133000000000, -0.0010435300000000, -0.0003926300000000 ] - [ 0.0003235100000000, -0.0000080400000000, 0.0007690300000000 ] - [ -0.0028111000000000, -0.0022236000000000, -0.0001112000000000 ] - [ 0.0006033700000000, -0.0000599100000000, 0.0008300700000000 ] - [ 0.0005137500000000, 0.0001508600000000, 0.0003782200000000 ] - [ 0.0002128300000000, 0.0016393400000000, -0.0005342900000000 ] - [ -0.0001871000000000, -0.0015760400000000, -0.0012013100000000 ] - [ 0.0060857300000000, -0.0187134200000000, 0.0101770900000000 ] - [ 0.0003429900000000, -0.0004543000000000, 0.0000540900000000 ] - [ -0.0011863900000000, 0.0005599800000000, -0.0005255700000000 ] - [ 0.0001378800000000, -0.0001992300000000, -0.0000595300000000 ] - [ -0.0017627800000000, 0.0006760400000000, 0.0000117100000000 ] - [ -0.0003902600000000, -0.0013831300000000, 0.0001742300000000 ] - [ 0.0106842600000000, 0.0019076000000000, 0.0009135700000000 ] - [ -0.0016294100000000, 0.0008499800000000, -0.0007689100000000 ] - [ -0.0013034400000000, -0.0018502500000000, 0.0008518600000000 ] - [ 0.0023538500000000, -0.0005787300000000, -0.0024125600000000 ] - [ -0.0008795400000000, -0.0005185300000000, -0.0003278800000000 ] - [ -0.0027133300000000, 0.0001537300000000, -0.0007805100000000 ] - [ -0.0002456400000000, -0.0006683500000000, 0.0008886800000000 ] - [ -0.0009240500000000, -0.0284795300000000, -0.0200171200000000 ] - [ -0.0000133400000000, -0.0002158800000000, -0.0010028100000000 ] - [ -0.0052819200000000, -0.0049859900000000, -0.0055619200000000 ] - [ 0.0020787500000000, -0.0020140300000000, -0.0001200000000000 ] - [ 0.0003765600000000, 0.0013045500000000, 0.0014854100000000 ] - [ -0.0000683000000000, -0.0006805700000000, 0.0004228200000000 ] - [ 0.0002073800000000, 0.0002635900000000, 0.0002910300000000 ] - [ -0.0014546300000000, 0.0003818500000000, 0.0000837700000000 ] - [ -0.0008784700000000, -0.0003910500000000, -0.0006829700000000 ] - [ 0.0070710200000000, 0.0096683100000000, -0.0057248800000000 ] - [ 0.1513567700000000, 0.1591331000000000, -0.0135536400000000 ] - [ -0.0222998100000000, -0.0240112300000000, 0.0232111400000000 ] - [ -0.0014335600000000, 0.0001533500000000, -0.0005703700000000 ] - [ 0.0000321300000000, -0.0004490300000000, 0.0005857500000000 ] - [ -0.0007997500000000, 0.0010349500000000, 0.0009051000000000 ] - [ -0.0006403800000000, -0.0000561300000000, -0.0000904700000000 ] - [ -0.0009818000000000, 0.0006061300000000, -0.0022172700000000 ] - [ 0.0001998000000000, -0.0007089600000000, 0.0004076700000000 ] - [ 0.0006975600000000, -0.0003757400000000, -0.0001679300000000 ] - [ -0.0023489600000000, 0.0043485500000000, 0.0000558300000000 ] - [ 0.0000342000000000, -0.0004632600000000, 0.0008539800000000 ] - [ 0.0005367700000000, -0.0009773400000000, -0.0008594800000000 ] - [ 0.0004689400000000, -0.0008190000000000, 0.0016746700000000 ] - [ 0.0001241700000000, 0.0042681400000000, 0.0004612000000000 ] - [ 0.0017561400000000, 0.0002687400000000, -0.0008630200000000 ] - [ 0.0014106100000000, -0.0002086300000000, 0.0005577200000000 ] - [ -0.0002422500000000, 0.0011591600000000, -0.0006769100000000 ] - [ 0.0019402700000000, -0.0037956700000000, -0.0032200300000000 ] - [ -0.0003504800000000, 0.0018326200000000, 0.0003351500000000 ] - [ -0.0091165400000000, -0.0014668100000000, -0.0027200800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003044100000000, 0.0030579600000000, -0.0008610200000000 ] - [ -0.0001745900000000, 0.0036112400000000, -0.0000228700000000 ] - [ 0.0007333200000000, -0.0035917200000000, 0.0001412200000000 ] - [ 0.1025510800000000, 0.2589730800000000, -0.0004758500000000 ] - [ 0.0009636000000000, -0.0022213000000000, 0.0007685000000000 ] - [ -0.0023047700000000, -0.0151175200000000, -0.0049177600000000 ] - [ -0.0015456700000000, 0.0001032900000000, -0.0009685800000000 ] - [ -0.0007867000000000, -0.0023084700000000, -0.0002341300000000 ] - [ 0.0025768700000000, 0.0019384100000000, -0.0003622900000000 ] - [ -0.0014524200000000, -0.0053106100000000, 0.0021635500000000 ] - [ 0.0059773200000000, 0.0120343500000000, -0.0163034500000000 ] - [ 0.0029578400000000, -0.0029986800000000, 0.0014980500000000 ] - [ 0.0005341800000000, -0.0001357900000000, 0.0008137000000000 ] - [ 0.0029577100000000, -0.0018540900000000, -0.0014587900000000 ] - [ 0.0005246500000000, -0.0002805800000000, 0.0030398700000000 ] - [ -0.0047422800000000, -0.0063375000000000, -0.0034723000000000 ] - [ 0.0008619800000000, -0.0023780100000000, 0.0001658300000000 ] - [ 0.0018455400000000, 0.0032165300000000, -0.0009327800000000 ] - [ 0.0001819900000000, -0.0033105100000000, -0.0001134200000000 ] - [ 0.0058223500000000, 0.0480524500000000, -0.0128000800000000 ] - [ -0.0021105500000000, -0.0008207600000000, -0.0050339900000000 ] - [ 0.0042469000000000, -0.0179290700000000, -0.0002930900000000 ] - [ 0.0015000200000000, -0.0024050700000000, 0.0001684300000000 ] - [ -0.0014298100000000, 0.0006299400000000, 0.0006627900000000 ] - [ -0.0025422100000000, 0.0046984900000000, -0.0035431000000000 ] - [ 0.0000514900000000, -0.0006504100000000, 0.0006631300000000 ] - [ -0.0034333000000000, 0.0040920000000000, 0.0014970500000000 ] - [ -0.0006117100000000, -0.0003407000000000, -0.0013471500000000 ] - [ 0.0032370100000000, 0.0015875300000000, -0.0000941600000000 ] - [ -0.0010162700000000, -0.0014660800000000, -0.0005430000000000 ] - [ -0.0001928000000000, 0.0014744300000000, 0.0006554500000000 ] - [ 0.0006181300000000, -0.0003616900000000, -0.0004044700000000 ] - [ 0.0004776700000000, 0.0019931400000000, 0.0009733900000000 ] - [ 0.0130738100000000, 0.0480406100000000, -0.0342216500000000 ] - [ -0.0006206000000000, 0.0022687800000000, 0.0004534900000000 ] - [ 0.0008926900000000, -0.0020427800000000, 0.0004113600000000 ] - [ -0.0006477600000000, 0.0039614000000000, -0.0007443800000000 ] - [ -0.0005182700000000, -0.0019773400000000, 0.0004658700000000 ] - [ -0.0006785600000000, 0.0024104200000000, -0.0001694600000000 ] - [ -0.0032649700000000, -0.0142687900000000, -0.0010286400000000 ] - [ 0.0014743500000000, -0.0011876000000000, 0.0002702500000000 ] - [ 0.0034794100000000, 0.0072967000000000, 0.0000005800000000 ] - [ -0.0024175700000000, -0.0003196900000000, 0.0036002000000000 ] - [ -0.0009997300000000, 0.0008855800000000, -0.0008240000000000 ] - [ -0.0008214600000000, -0.0018425600000000, -0.0001554500000000 ] - [ -0.0001800700000000, 0.0017997000000000, -0.0005391700000000 ] - [ 0.0244515200000000, 0.0262997500000000, 0.0301756900000000 ] - [ -0.0008962200000000, 0.0015184900000000, -0.0019422600000000 ] - [ 0.0074831500000000, 0.0026588200000000, 0.0059410300000000 ] - [ 0.0021123100000000, 0.0042489100000000, 0.0015018900000000 ] - [ -0.0020062200000000, -0.0001554300000000, 0.0012411600000000 ] - [ 0.0008068600000000, 0.0002398200000000, -0.0011906600000000 ] - [ -0.0000500500000000, 0.0001687500000000, 0.0003738700000000 ] - [ 0.0003327200000000, 0.0005044600000000, 0.0003755600000000 ] - [ 0.0006701000000000, 0.0016165200000000, 0.0010217100000000 ] - [ -0.0052125300000000, 0.0375833300000000, -0.0299317200000000 ] - [ -0.1656870400000000, -0.4176219100000000, 0.0798782600000000 ] - [ 0.0231928800000000, 0.0090119500000000, -0.0175831900000000 ] - [ 0.0003205600000000, -0.0029568800000000, 0.0005262500000000 ] - [ -0.0009149500000000, 0.0024788800000000, 0.0003990100000000 ] - [ -0.0003629000000000, -0.0025014700000000, -0.0003081400000000 ] - [ 0.0004673200000000, 0.0022508900000000, -0.0000352100000000 ] - [ 0.0008065800000000, -0.0028227500000000, 0.0031727300000000 ] - [ -0.0039927200000000, 0.0079713200000000, -0.0000025900000000 ] - [ -0.0005337700000000, 0.0016757000000000, -0.0001742700000000 ] - [ -0.0033726600000000, -0.0000210000000000, 0.0000899100000000 ] - [ -0.0005078200000000, 0.0015863900000000, -0.0007749600000000 ] - [ -0.0005150100000000, 0.0023753800000000, -0.0001034500000000 ] - [ 0.0025709800000000, 0.0035248300000000, 0.0036308300000000 ] - [ -0.0001082900000000, -0.0085441200000000, -0.0024107000000000 ] - [ -0.0040924000000000, 0.0005701600000000, 0.0022411400000000 ] - [ 0.0000810300000000, -0.0019862100000000, -0.0009592300000000 ] - [ -0.0008088400000000, -0.0040594400000000, 0.0006581500000000 ] - [ -0.0008908500000000, 0.0059880200000000, 0.0021024300000000 ] - [ 0.0008986700000000, -0.0046571800000000, -0.0006087900000000 ] - [ 0.0010141500000000, 0.0123853200000000, -0.0038521500000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000338900000000, -0.0037649800000000, 0.0004337300000000 ] - [ 0.0002104200000000, -0.0045380300000000, 0.0005726600000000 ] - [ -0.0007692100000000, 0.0026316500000000, -0.0006803900000000 ] - [ -0.0938358100000000, -0.2428031100000000, -0.0006468300000000 ] - [ -0.0009199200000000, 0.0031510900000000, -0.0002273400000000 ] - [ 0.0038527400000000, 0.0157958400000000, 0.0053505800000000 ] - [ -0.0000013000000000, 0.0006132100000000, 0.0005387400000000 ] - [ -0.0007572600000000, 0.0015954900000000, -0.0001865800000000 ] - [ -0.0010197200000000, -0.0026633600000000, 0.0007824600000000 ] - [ 0.0017178600000000, 0.0045670900000000, -0.0017203500000000 ] - [ -0.0056056400000000, -0.0111475300000000, 0.0166274700000000 ] - [ -0.0032392700000000, 0.0036989500000000, -0.0019267400000000 ] - [ 0.0002661800000000, -0.0003571100000000, 0.0003081200000000 ] - [ -0.0037274100000000, 0.0013998700000000, 0.0003341700000000 ] - [ -0.0013169200000000, 0.0007607500000000, -0.0041299200000000 ] - [ 0.0055298100000000, 0.0067550000000000, 0.0045594800000000 ] - [ -0.0007979000000000, 0.0025139900000000, 0.0001922700000000 ] - [ -0.0019222400000000, -0.0030393800000000, 0.0005787000000000 ] - [ -0.0002439700000000, 0.0031433500000000, -0.0002416300000000 ] - [ -0.0064495600000000, -0.0490423200000000, 0.0153082600000000 ] - [ 0.0010526400000000, 0.0013920500000000, 0.0039756500000000 ] - [ -0.0031786700000000, 0.0183944800000000, 0.0013137100000000 ] - [ -0.0004564300000000, 0.0018185400000000, 0.0008912600000000 ] - [ 0.0003759800000000, -0.0012198900000000, -0.0017126700000000 ] - [ 0.0015138700000000, -0.0042169000000000, 0.0038697800000000 ] - [ 0.0006473500000000, 0.0011173100000000, -0.0006485000000000 ] - [ 0.0027073500000000, -0.0036167300000000, -0.0014882400000000 ] - [ -0.0000806000000000, -0.0001242100000000, 0.0013203200000000 ] - [ -0.0025256400000000, -0.0020331500000000, 0.0001048200000000 ] - [ -0.0001884700000000, 0.0009331200000000, -0.0001866200000000 ] - [ 0.0013916900000000, -0.0020192000000000, 0.0000854700000000 ] - [ 0.0005802100000000, 0.0008848200000000, 0.0011473500000000 ] - [ 0.0001558000000000, -0.0018923100000000, -0.0009518800000000 ] - [ -0.0132901100000000, -0.0470826700000000, 0.0334658500000000 ] - [ -0.0000138000000000, -0.0023547900000000, -0.0004684900000000 ] - [ -0.0002583500000000, 0.0019513700000000, -0.0003966200000000 ] - [ 0.0006368500000000, -0.0026987500000000, 0.0000662600000000 ] - [ 0.0005349800000000, 0.0032076200000000, 0.0002062400000000 ] - [ 0.0006886300000000, -0.0036447700000000, 0.0008425900000000 ] - [ 0.0032251700000000, 0.0129734800000000, 0.0000092600000000 ] - [ -0.0012467600000000, 0.0015151100000000, -0.0008015800000000 ] - [ -0.0036858100000000, -0.0069270800000000, 0.0005385800000000 ] - [ 0.0021766400000000, -0.0000243500000000, -0.0030526100000000 ] - [ 0.0012321700000000, -0.0012016100000000, 0.0002927500000000 ] - [ 0.0011334400000000, 0.0016533300000000, -0.0009098800000000 ] - [ -0.0001365500000000, -0.0019786900000000, 0.0015904400000000 ] - [ -0.0242771800000000, -0.0258692200000000, -0.0287010900000000 ] - [ 0.0012156400000000, -0.0013240700000000, 0.0008830500000000 ] - [ -0.0065355600000000, -0.0022190400000000, -0.0063114100000000 ] - [ -0.0033252100000000, -0.0036795300000000, -0.0022359700000000 ] - [ 0.0009938200000000, -0.0003017800000000, -0.0008763800000000 ] - [ 0.0002000900000000, -0.0006771600000000, 0.0008275100000000 ] - [ 0.0001458900000000, -0.0001657900000000, -0.0006480600000000 ] - [ -0.0004132400000000, -0.0005196000000000, -0.0001035800000000 ] - [ -0.0007579500000000, -0.0016069600000000, -0.0007413500000000 ] - [ 0.0054702400000000, -0.0379625100000000, 0.0302045400000000 ] - [ 0.1560406300000000, 0.4021649600000000, -0.0805638700000000 ] - [ -0.0234045700000000, -0.0093451200000000, 0.0168002000000000 ] - [ 0.0003350400000000, 0.0032240800000000, -0.0013225400000000 ] - [ 0.0002645000000000, -0.0021899400000000, 0.0004005000000000 ] - [ 0.0002263400000000, 0.0029136900000000, 0.0002222700000000 ] - [ -0.0003298900000000, -0.0018155500000000, 0.0001148400000000 ] - [ -0.0006869800000000, 0.0023688400000000, -0.0030648700000000 ] - [ 0.0038670600000000, -0.0083900000000000, -0.0000873000000000 ] - [ 0.0004241200000000, -0.0012069400000000, -0.0007424000000000 ] - [ 0.0034710500000000, 0.0004456300000000, 0.0008131400000000 ] - [ 0.0006120700000000, -0.0020372800000000, 0.0016785000000000 ] - [ 0.0011590900000000, -0.0026469500000000, -0.0006925400000000 ] - [ -0.0027465700000000, -0.0034555900000000, -0.0031044500000000 ] - [ 0.0003013900000000, 0.0085851500000000, 0.0018685700000000 ] - [ 0.0042431600000000, -0.0006366200000000, -0.0027368400000000 ] - [ -0.0002788000000000, 0.0018903600000000, 0.0014810400000000 ] - [ 0.0001499600000000, 0.0034175600000000, -0.0009046300000000 ] - [ 0.0015181600000000, -0.0065813000000000, -0.0018363300000000 ] - [ -0.0002332900000000, 0.0052561100000000, 0.0008573800000000 ] - [ -0.0016453700000000, -0.0117119900000000, 0.0035919600000000 ]- atom: 57 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ 0.0011458900000000, -0.0018913200000000, -0.0007249200000000 ] - [ 0.0016422300000000, -0.0009111200000000, 0.0032061700000000 ] - [ -0.0001178800000000, 0.0001018800000000, -0.0014384300000000 ] - [ -0.0318045500000000, -0.0408640300000000, 0.0593944100000000 ] - [ -0.0005181500000000, 0.0012216500000000, -0.0007337400000000 ] - [ 0.0020180000000000, 0.0071206300000000, 0.0030162300000000 ] - [ -0.0035715300000000, -0.0008821300000000, -0.0017360900000000 ] - [ -0.0004846400000000, 0.0003017400000000, 0.0000057200000000 ] - [ 0.0031093800000000, -0.0021088200000000, -0.0031236900000000 ] - [ 0.0015303400000000, 0.0016467700000000, -0.0012519700000000 ] - [ -0.0087063400000000, -0.0144318400000000, 0.0011230000000000 ] - [ -0.0016224000000000, 0.0014736700000000, -0.0011255600000000 ] - [ -0.0003187500000000, -0.0018915300000000, -0.0016462600000000 ] - [ -0.0018862400000000, -0.0005045600000000, 0.0024341500000000 ] - [ -0.0002737900000000, 0.0002049900000000, -0.0040249000000000 ] - [ 0.0038286600000000, 0.0069510900000000, 0.0117381400000000 ] - [ 0.0000421900000000, -0.0004507800000000, -0.0006111600000000 ] - [ -0.0009427800000000, -0.0007576200000000, 0.0013350800000000 ] - [ -0.0008751300000000, 0.0003521200000000, -0.0007153600000000 ] - [ -0.0234393200000000, -0.0160648300000000, 0.0920225800000000 ] - [ -0.0009370400000000, -0.0002847100000000, 0.0001532800000000 ] - [ -0.0027394700000000, 0.0157557500000000, 0.0030800000000000 ] - [ 0.0022789900000000, -0.0012584800000000, -0.0004011900000000 ] - [ 0.0005145900000000, -0.0001456000000000, -0.0016547800000000 ] - [ 0.0010878900000000, -0.0033914000000000, 0.0034705800000000 ] - [ 0.0013894400000000, 0.0018180700000000, 0.0010747000000000 ] - [ 0.0019601300000000, -0.0023617900000000, -0.0026261100000000 ] - [ -0.0014701100000000, 0.0001987500000000, 0.0020820700000000 ] - [ -0.0023274700000000, -0.0019467300000000, -0.0013651700000000 ] - [ -0.0014690500000000, 0.0010956400000000, 0.0032544100000000 ] - [ 0.0008003700000000, -0.0008333200000000, -0.0002625400000000 ] - [ 0.0019056900000000, -0.0000819200000000, 0.0028802500000000 ] - [ 0.0004683300000000, -0.0000010600000000, 0.0000417900000000 ] - [ -0.0081309500000000, -0.0540946700000000, 0.0166798400000000 ] - [ -0.0005870000000000, 0.0002092800000000, 0.0004500600000000 ] - [ -0.0004277100000000, 0.0005799500000000, -0.0008287700000000 ] - [ 0.0000209700000000, -0.0003457800000000, -0.0001465100000000 ] - [ 0.0008533900000000, 0.0009791700000000, 0.0000624800000000 ] - [ 0.0005262600000000, -0.0014954300000000, 0.0006453100000000 ] - [ 0.0055196500000000, 0.0049842300000000, 0.0480331300000000 ] - [ -0.0003731100000000, 0.0007723100000000, 0.0005039200000000 ] - [ -0.0032091700000000, -0.0049046700000000, -0.0006402100000000 ] - [ -0.0006013000000000, 0.0035373800000000, 0.0005694200000000 ] - [ 0.0006735500000000, -0.0006427000000000, -0.0002665000000000 ] - [ -0.0015526900000000, 0.0003999400000000, -0.0016909300000000 ] - [ -0.0003425100000000, -0.0007494100000000, 0.0016458700000000 ] - [ 0.0125176900000000, 0.0131005300000000, -0.0093065200000000 ] - [ 0.0007252000000000, -0.0006626100000000, 0.0005835300000000 ] - [ 0.0013498600000000, 0.0017857900000000, -0.0056400800000000 ] - [ -0.0014365800000000, -0.0026470000000000, -0.0025462200000000 ] - [ -0.0008997400000000, 0.0015617800000000, -0.0008511500000000 ] - [ 0.0001819600000000, -0.0001471500000000, 0.0017429700000000 ] - [ -0.0004221000000000, 0.0009182500000000, 0.0002182200000000 ] - [ -0.0002248000000000, -0.0003353500000000, -0.0002334600000000 ] - [ 0.0006858200000000, 0.0004125400000000, 0.0004880200000000 ] - [ 0.0054980400000000, -0.0199255700000000, 0.0049732600000000 ] - [ 0.0701427100000000, 0.1362601000000000, -0.2366269800000000 ] - [ -0.0271690400000000, -0.0231546800000000, 0.0131782600000000 ] - [ -0.0001578800000000, 0.0010251300000000, -0.0018673400000000 ] - [ -0.0003687500000000, -0.0000718900000000, 0.0011823500000000 ] - [ -0.0020897300000000, 0.0009353800000000, 0.0028186400000000 ] - [ -0.0005761500000000, -0.0004872100000000, -0.0000631400000000 ] - [ 0.0039010900000000, 0.0025928200000000, 0.0010250500000000 ] - [ 0.0015931900000000, -0.0036124400000000, 0.0000333200000000 ] - [ 0.0001813800000000, 0.0005556700000000, -0.0000010500000000 ] - [ 0.0014409800000000, -0.0002815700000000, -0.0015523100000000 ] - [ 0.0005342500000000, -0.0010434200000000, 0.0015911200000000 ] - [ 0.0008282400000000, -0.0007346400000000, -0.0000038900000000 ] - [ -0.0046099700000000, 0.0014352100000000, -0.0027744900000000 ] - [ 0.0005157100000000, 0.0006652200000000, 0.0015745600000000 ] - [ 0.0035551900000000, 0.0004822400000000, -0.0039241400000000 ] - [ 0.0006699300000000, -0.0002110100000000, 0.0014529400000000 ] - [ 0.0000592100000000, 0.0012648700000000, -0.0006856500000000 ] - [ 0.0049975900000000, -0.0041430000000000, -0.0031568000000000 ] - [ -0.0003084900000000, 0.0022126600000000, 0.0009416300000000 ] - [ -0.0037016900000000, -0.0041594100000000, 0.0055415700000000 ]- atom: 57 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ -0.0014347600000000, 0.0011671900000000, 0.0002805700000000 ] - [ -0.0015974500000000, -0.0000563000000000, -0.0026599600000000 ] - [ 0.0000766900000000, -0.0010307500000000, 0.0008983800000000 ] - [ 0.0311932900000000, 0.0408300500000000, -0.0594889800000000 ] - [ 0.0005497900000000, -0.0002633200000000, 0.0012673700000000 ] - [ -0.0004789800000000, -0.0063639700000000, -0.0026050000000000 ] - [ 0.0020445800000000, 0.0015865500000000, 0.0013256300000000 ] - [ -0.0010546300000000, -0.0010062500000000, -0.0004271900000000 ] - [ -0.0015871400000000, 0.0014066100000000, 0.0035496800000000 ] - [ -0.0012428800000000, -0.0023369100000000, 0.0016708700000000 ] - [ 0.0088841900000000, 0.0149722500000000, -0.0004625400000000 ] - [ 0.0013372700000000, -0.0007384500000000, 0.0006922300000000 ] - [ 0.0011284300000000, 0.0014297000000000, 0.0027669200000000 ] - [ 0.0010607900000000, 0.0000448700000000, -0.0035438900000000 ] - [ -0.0005317200000000, 0.0002659500000000, 0.0028858300000000 ] - [ -0.0029931400000000, -0.0064356100000000, -0.0105427900000000 ] - [ 0.0000241000000000, 0.0006285300000000, 0.0009649700000000 ] - [ 0.0008558400000000, 0.0008907500000000, -0.0016926100000000 ] - [ 0.0008102400000000, -0.0004975000000000, 0.0003612300000000 ] - [ 0.0218751600000000, 0.0116886700000000, -0.0850384100000000 ] - [ -0.0001072800000000, 0.0008833200000000, -0.0012151200000000 ] - [ 0.0037712300000000, -0.0150453400000000, -0.0020531100000000 ] - [ -0.0012412500000000, 0.0006753400000000, 0.0014615900000000 ] - [ -0.0015505700000000, -0.0004448300000000, 0.0005971500000000 ] - [ -0.0020937200000000, 0.0038255800000000, -0.0030964100000000 ] - [ -0.0007013900000000, -0.0013449700000000, -0.0010718800000000 ] - [ -0.0026323700000000, 0.0028152800000000, 0.0026293300000000 ] - [ 0.0007817500000000, -0.0006673200000000, -0.0020788500000000 ] - [ 0.0029920600000000, 0.0014534200000000, 0.0013526400000000 ] - [ 0.0002877900000000, -0.0016629800000000, -0.0039978900000000 ] - [ 0.0003859800000000, 0.0002634100000000, 0.0009863000000000 ] - [ -0.0007186600000000, 0.0006460100000000, -0.0021470200000000 ] - [ 0.0001630400000000, 0.0000784400000000, -0.0000176800000000 ] - [ 0.0074525800000000, 0.0547143400000000, -0.0166935700000000 ] - [ -0.0000401200000000, -0.0003009100000000, -0.0004801500000000 ] - [ 0.0010512100000000, -0.0006542100000000, 0.0008435800000000 ] - [ -0.0000278200000000, 0.0015743300000000, -0.0005201800000000 ] - [ -0.0008447900000000, 0.0002837000000000, 0.0006179600000000 ] - [ -0.0005188100000000, 0.0002340700000000, 0.0000278800000000 ] - [ -0.0053505500000000, -0.0060976600000000, -0.0476309700000000 ] - [ 0.0005930500000000, -0.0004521600000000, -0.0010322400000000 ] - [ 0.0029806200000000, 0.0052004900000000, 0.0011898100000000 ] - [ 0.0004058400000000, -0.0038348600000000, -0.0000768500000000 ] - [ -0.0004557800000000, 0.0003135500000000, -0.0002696300000000 ] - [ 0.0018668700000000, -0.0005831900000000, 0.0006310900000000 ] - [ 0.0000305000000000, 0.0005511100000000, -0.0005754400000000 ] - [ -0.0128914300000000, -0.0131134100000000, 0.0101157800000000 ] - [ -0.0004074700000000, 0.0008391100000000, -0.0016461000000000 ] - [ -0.0003107000000000, -0.0013135600000000, 0.0052756700000000 ] - [ 0.0002534800000000, 0.0031841300000000, 0.0018122100000000 ] - [ -0.0001020600000000, -0.0020021700000000, 0.0012020700000000 ] - [ 0.0008244400000000, -0.0003075700000000, -0.0021036500000000 ] - [ 0.0005041800000000, -0.0009364000000000, -0.0004950600000000 ] - [ 0.0001514200000000, 0.0003318600000000, 0.0005154200000000 ] - [ -0.0007693000000000, -0.0004112900000000, -0.0002188000000000 ] - [ -0.0053020700000000, 0.0197944500000000, -0.0052351300000000 ] - [ -0.0680967400000000, -0.1314417700000000, 0.2294018000000000 ] - [ 0.0266143200000000, 0.0223152700000000, -0.0138515100000000 ] - [ 0.0008089700000000, -0.0007017200000000, 0.0010730900000000 ] - [ -0.0002779500000000, 0.0003556400000000, -0.0003909300000000 ] - [ 0.0019758900000000, -0.0005228900000000, -0.0028830800000000 ] - [ 0.0006994700000000, 0.0008875800000000, 0.0001391200000000 ] - [ -0.0037596000000000, -0.0029577400000000, -0.0009848000000000 ] - [ -0.0017046400000000, 0.0031847000000000, -0.0001020100000000 ] - [ -0.0002874000000000, -0.0001100300000000, -0.0009025900000000 ] - [ -0.0012977400000000, 0.0007325300000000, 0.0024698400000000 ] - [ -0.0004282500000000, 0.0005798500000000, -0.0006811800000000 ] - [ -0.0001780900000000, 0.0004328000000000, -0.0007978300000000 ] - [ 0.0043853400000000, -0.0013514400000000, 0.0032880200000000 ] - [ -0.0003209800000000, -0.0005154800000000, -0.0020812000000000 ] - [ -0.0033435800000000, -0.0005789400000000, 0.0033843000000000 ] - [ -0.0008638400000000, 0.0001370300000000, -0.0009292000000000 ] - [ -0.0007168300000000, -0.0018665200000000, 0.0004331500000000 ] - [ -0.0043128300000000, 0.0034804100000000, 0.0034022900000000 ] - [ 0.0009667600000000, -0.0015678900000000, -0.0006917900000000 ] - [ 0.0027881600000000, 0.0048373900000000, -0.0061005300000000 ]- atom: 58 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ -0.0013417200000000, 0.0006367200000000, -0.0024910800000000 ] - [ -0.0052575100000000, 0.0015491200000000, -0.0047899600000000 ] - [ 0.0003763100000000, -0.0010819700000000, -0.0006775800000000 ] - [ -0.0027888500000000, -0.0103810000000000, -0.0002830100000000 ] - [ -0.0004660500000000, -0.0002143000000000, -0.0018842900000000 ] - [ 0.0076044400000000, 0.0185134600000000, 0.0046154000000000 ] - [ -0.0028879200000000, -0.0009356300000000, -0.0009519900000000 ] - [ -0.0006727900000000, -0.0007121200000000, -0.0001266600000000 ] - [ 0.0029430700000000, 0.0004699800000000, 0.0009005200000000 ] - [ -0.0011278700000000, -0.0011650800000000, 0.0001793700000000 ] - [ -0.0040266600000000, -0.0092466700000000, -0.0013635500000000 ] - [ -0.0048087500000000, -0.0000473400000000, -0.0011383700000000 ] - [ 0.0010271100000000, 0.0003595800000000, 0.0045620300000000 ] - [ 0.0012801000000000, -0.0002899300000000, -0.0004793500000000 ] - [ -0.0005200100000000, 0.0002636100000000, 0.0004521700000000 ] - [ 0.0623946500000000, 0.0171245400000000, 0.0119236300000000 ] - [ 0.0008928500000000, -0.0004579000000000, 0.0005798700000000 ] - [ 0.0010164500000000, 0.0025215200000000, -0.0031955100000000 ] - [ -0.0006989700000000, -0.0008848000000000, -0.0004379500000000 ] - [ 0.1525410800000000, 0.0207108800000000, -0.0070021900000000 ] - [ -0.0051888200000000, -0.0003127400000000, -0.0049181600000000 ] - [ 0.0009841500000000, -0.0026050000000000, 0.0009042500000000 ] - [ 0.0033868500000000, -0.0011761600000000, 0.0007837000000000 ] - [ -0.0118462200000000, -0.0031423300000000, 0.0053262900000000 ] - [ -0.0008148000000000, 0.0009164200000000, -0.0007621500000000 ] - [ 0.0012935400000000, -0.0008390400000000, 0.0019227200000000 ] - [ -0.0014668000000000, 0.0006282600000000, 0.0000292900000000 ] - [ -0.0015577900000000, -0.0015374600000000, -0.0007619700000000 ] - [ 0.0257325700000000, 0.0314314000000000, 0.0120552600000000 ] - [ -0.0018666400000000, -0.0007418900000000, -0.0028504900000000 ] - [ -0.0001285800000000, 0.0002818600000000, 0.0004081900000000 ] - [ 0.0020400700000000, 0.0001164500000000, 0.0002268400000000 ] - [ 0.0007242500000000, 0.0017207500000000, 0.0019416400000000 ] - [ -0.0003336600000000, 0.0050846200000000, -0.0035032800000000 ] - [ -0.0013252900000000, 0.0005524200000000, 0.0002270000000000 ] - [ 0.0112532100000000, -0.0015599000000000, -0.0009620700000000 ] - [ 0.0004249100000000, 0.0012116500000000, -0.0007001600000000 ] - [ 0.0002109100000000, 0.0000501300000000, 0.0016765700000000 ] - [ 0.0013545700000000, -0.0001984000000000, 0.0004001300000000 ] - [ 0.0204904900000000, 0.0247688200000000, 0.0167526200000000 ] - [ 0.0011865700000000, -0.0005265600000000, 0.0014544600000000 ] - [ 0.0007501200000000, 0.0012740200000000, -0.0001062700000000 ] - [ -0.0016890500000000, 0.0032832800000000, 0.0015283300000000 ] - [ 0.0076504300000000, 0.0007407300000000, -0.0011215300000000 ] - [ 0.0020014600000000, -0.0003835200000000, 0.0022059200000000 ] - [ -0.0000717700000000, 0.0002774300000000, 0.0006224100000000 ] - [ 0.0020917600000000, 0.0039549500000000, 0.0016378300000000 ] - [ 0.0015336900000000, -0.0002656700000000, 0.0009353600000000 ] - [ -0.0038919900000000, 0.0040097900000000, 0.0194158900000000 ] - [ -0.0098672600000000, -0.0098227600000000, -0.0059451800000000 ] - [ -0.0021291100000000, -0.0006517100000000, 0.0001487500000000 ] - [ 0.0028590700000000, 0.0019095400000000, -0.0046702600000000 ] - [ -0.0000940900000000, -0.0001810500000000, 0.0001409800000000 ] - [ 0.0001839400000000, -0.0005851500000000, 0.0007427300000000 ] - [ 0.0006985900000000, 0.0009539900000000, 0.0004771100000000 ] - [ 0.0514962400000000, -0.0260172800000000, 0.0004652600000000 ] - [ 0.0219120400000000, 0.0232693800000000, -0.0199244900000000 ] - [ -0.3346123300000000, -0.0837142200000000, -0.0252803100000000 ] - [ 0.0027123400000000, -0.0032516000000000, 0.0020184500000000 ] - [ -0.0010821000000000, 0.0006358200000000, 0.0003519300000000 ] - [ 0.0000543500000000, -0.0006607500000000, 0.0008819900000000 ] - [ 0.0008542500000000, 0.0008847800000000, 0.0003475800000000 ] - [ 0.0046192000000000, 0.0021268100000000, 0.0019052000000000 ] - [ 0.0024730400000000, -0.0054925000000000, 0.0009583000000000 ] - [ -0.0009436900000000, 0.0010663900000000, -0.0017309200000000 ] - [ -0.0014691400000000, -0.0003174100000000, 0.0006945900000000 ] - [ 0.0003879900000000, 0.0002832800000000, 0.0000545900000000 ] - [ 0.0003473500000000, 0.0004160900000000, 0.0001347800000000 ] - [ -0.0074612300000000, 0.0007150800000000, -0.0044970500000000 ] - [ -0.0003426600000000, -0.0006817500000000, -0.0003288900000000 ] - [ -0.0005792000000000, -0.0003885700000000, -0.0008656200000000 ] - [ -0.0044715100000000, -0.0004720300000000, -0.0023688000000000 ] - [ 0.0014504100000000, -0.0040447700000000, 0.0013784700000000 ] - [ 0.0102602900000000, -0.0014231000000000, -0.0011465800000000 ] - [ 0.0012550100000000, -0.0004402900000000, 0.0011153100000000 ] - [ 0.0030811000000000, 0.0021367800000000, 0.0017819600000000 ]- atom: 58 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ 0.0010457100000000, -0.0013336000000000, 0.0020680500000000 ] - [ 0.0053045300000000, -0.0024988900000000, 0.0053715000000000 ] - [ -0.0004109100000000, 0.0001207600000000, 0.0001323100000000 ] - [ 0.0027280700000000, 0.0112886400000000, -0.0002685200000000 ] - [ 0.0005036300000000, 0.0011503900000000, 0.0023991500000000 ] - [ -0.0058215900000000, -0.0176652000000000, -0.0041228300000000 ] - [ 0.0013295400000000, 0.0016228800000000, 0.0005226500000000 ] - [ -0.0008720900000000, -0.0000060600000000, -0.0002953200000000 ] - [ -0.0013821400000000, -0.0011600900000000, -0.0004621000000000 ] - [ 0.0014041200000000, 0.0004370700000000, 0.0002556100000000 ] - [ 0.0042794800000000, 0.0099145600000000, 0.0018071800000000 ] - [ 0.0045215500000000, 0.0007709300000000, 0.0007016800000000 ] - [ -0.0002231800000000, -0.0008332000000000, -0.0034397700000000 ] - [ -0.0020770600000000, -0.0001925200000000, -0.0006378100000000 ] - [ -0.0002814300000000, 0.0002025000000000, -0.0015718400000000 ] - [ -0.0613125800000000, -0.0170157600000000, -0.0111981600000000 ] - [ -0.0008197300000000, 0.0006102200000000, -0.0002184500000000 ] - [ -0.0010864600000000, -0.0023655100000000, 0.0028532800000000 ] - [ 0.0006301200000000, 0.0007141900000000, 0.0000759800000000 ] - [ -0.1404036300000000, -0.0167889800000000, 0.0070329300000000 ] - [ 0.0040880000000000, 0.0008823900000000, 0.0037617500000000 ] - [ 0.0000661500000000, 0.0031683700000000, 0.0001489100000000 ] - [ -0.0023212800000000, 0.0005675700000000, 0.0002722100000000 ] - [ 0.0107167800000000, 0.0025971900000000, -0.0063435700000000 ] - [ -0.0001948200000000, -0.0004598300000000, 0.0011236000000000 ] - [ -0.0005982800000000, 0.0012874200000000, -0.0018702300000000 ] - [ 0.0007633700000000, -0.0001584600000000, -0.0000407800000000 ] - [ 0.0008509300000000, 0.0010820700000000, 0.0007503600000000 ] - [ -0.0252248200000000, -0.0323511700000000, -0.0122009700000000 ] - [ 0.0006606600000000, 0.0001951100000000, 0.0020859700000000 ] - [ 0.0013301100000000, -0.0008134300000000, 0.0003318200000000 ] - [ -0.0008229400000000, 0.0004248900000000, 0.0005154800000000 ] - [ -0.0000799000000000, -0.0015984100000000, -0.0018978900000000 ] - [ -0.0003028600000000, -0.0049459900000000, 0.0034617900000000 ] - [ 0.0006864400000000, -0.0006255400000000, -0.0002387600000000 ] - [ -0.0108316500000000, 0.0014648200000000, 0.0010096800000000 ] - [ -0.0004398500000000, 0.0000419500000000, 0.0000236200000000 ] - [ -0.0001971500000000, 0.0011849300000000, -0.0010024800000000 ] - [ -0.0013442000000000, -0.0010420300000000, 0.0002761600000000 ] - [ -0.0200817500000000, -0.0256159100000000, -0.0170886300000000 ] - [ -0.0009275400000000, 0.0008330100000000, -0.0019569800000000 ] - [ -0.0009719700000000, -0.0009354700000000, 0.0006316600000000 ] - [ 0.0014451700000000, -0.0035699000000000, -0.0009913900000000 ] - [ -0.0073789100000000, -0.0010752900000000, 0.0005864300000000 ] - [ -0.0016701300000000, 0.0001837700000000, -0.0032840500000000 ] - [ -0.0002503900000000, -0.0004550400000000, 0.0004391000000000 ] - [ -0.0023954600000000, -0.0037493200000000, -0.0005736900000000 ] - [ -0.0012141500000000, 0.0004485700000000, -0.0019809400000000 ] - [ 0.0050894900000000, -0.0035146300000000, -0.0194124500000000 ] - [ 0.0084847700000000, 0.0105359900000000, 0.0052911500000000 ] - [ 0.0011144400000000, 0.0002096200000000, 0.0002111300000000 ] - [ -0.0018514800000000, -0.0023761900000000, 0.0043149200000000 ] - [ 0.0001830400000000, 0.0001692600000000, -0.0004180100000000 ] - [ -0.0002701800000000, 0.0005887900000000, -0.0004693600000000 ] - [ -0.0007905500000000, -0.0009291700000000, -0.0002042000000000 ] - [ -0.0502594100000000, 0.0254044400000000, -0.0007056000000000 ] - [ -0.0222902400000000, -0.0232712400000000, 0.0203824000000000 ] - [ 0.3205548300000000, 0.0794718900000000, 0.0246303900000000 ] - [ -0.0020772800000000, 0.0035688500000000, -0.0028235800000000 ] - [ 0.0004291900000000, -0.0003407600000000, 0.0004449300000000 ] - [ -0.0001918000000000, 0.0010637800000000, -0.0009594600000000 ] - [ -0.0007223300000000, -0.0004485500000000, -0.0002683400000000 ] - [ -0.0044447600000000, -0.0025218500000000, -0.0018069100000000 ] - [ -0.0026301500000000, 0.0050232900000000, -0.0010446900000000 ] - [ 0.0008331300000000, -0.0006068900000000, 0.0008222300000000 ] - [ 0.0015726400000000, 0.0007690700000000, 0.0002143800000000 ] - [ -0.0002838100000000, -0.0007305900000000, 0.0008555800000000 ] - [ 0.0002995400000000, -0.0006839000000000, -0.0009231500000000 ] - [ 0.0072271500000000, -0.0006120100000000, 0.0049587800000000 ] - [ 0.0005367400000000, 0.0007432400000000, -0.0001911600000000 ] - [ 0.0007683000000000, 0.0003016900000000, 0.0003363200000000 ] - [ 0.0042517100000000, 0.0003896800000000, 0.0028954600000000 ] - [ -0.0021289800000000, 0.0033827700000000, -0.0016145300000000 ] - [ -0.0095178800000000, 0.0009138500000000, 0.0014497700000000 ] - [ -0.0005923400000000, 0.0010326300000000, -0.0008857500000000 ] - [ -0.0037093000000000, -0.0014716600000000, -0.0020339400000000 ]- atom: 58 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0016620700000000, 0.0024915600000000, -0.0002382000000000 ] - [ 0.0020418900000000, 0.0054332800000000, 0.0005825900000000 ] - [ 0.0005866900000000, -0.0030943700000000, -0.0004025600000000 ] - [ -0.0019915400000000, -0.0080498900000000, 0.0004093000000000 ] - [ 0.0003542400000000, -0.0012032000000000, -0.0002165800000000 ] - [ 0.0149023600000000, 0.0016690400000000, 0.0069033100000000 ] - [ -0.0003888000000000, -0.0023894500000000, 0.0000521700000000 ] - [ -0.0009100400000000, -0.0031286800000000, -0.0005799100000000 ] - [ 0.0002766100000000, 0.0031406900000000, -0.0004993600000000 ] - [ -0.0001091500000000, -0.0028409600000000, 0.0002057000000000 ] - [ -0.0029169600000000, -0.0087587700000000, -0.0003671000000000 ] - [ 0.0019057300000000, -0.0012851500000000, 0.0018191100000000 ] - [ 0.0021832500000000, 0.0036801100000000, 0.0027974300000000 ] - [ 0.0001393200000000, -0.0045704900000000, 0.0017953000000000 ] - [ 0.0008853600000000, -0.0032235600000000, -0.0010461100000000 ] - [ 0.0152039200000000, 0.0901459800000000, 0.0428851200000000 ] - [ 0.0010027900000000, 0.0008685800000000, 0.0002279700000000 ] - [ 0.0009323800000000, -0.0016112100000000, 0.0023147800000000 ] - [ 0.0000640700000000, -0.0034772300000000, -0.0000802800000000 ] - [ 0.0264432700000000, 0.0590538300000000, 0.0074031300000000 ] - [ -0.0029024500000000, -0.0001496200000000, -0.0058191600000000 ] - [ 0.0005067800000000, -0.0030903200000000, 0.0002645400000000 ] - [ 0.0001609800000000, -0.0049379200000000, -0.0002431700000000 ] - [ -0.0073546800000000, 0.0065418500000000, 0.0059376000000000 ] - [ -0.0010339400000000, 0.0024365100000000, 0.0007025200000000 ] - [ -0.0000263200000000, -0.0014972000000000, 0.0016312100000000 ] - [ -0.0002311300000000, 0.0028645800000000, -0.0002840900000000 ] - [ -0.0002646500000000, 0.0030689900000000, 0.0014093900000000 ] - [ 0.0260188000000000, 0.0159472500000000, 0.0077794900000000 ] - [ -0.0016423700000000, -0.0035915100000000, 0.0008883400000000 ] - [ 0.0003231700000000, 0.0026320200000000, 0.0003285700000000 ] - [ -0.0002022400000000, 0.0021304800000000, 0.0013486900000000 ] - [ 0.0005291700000000, 0.0004859500000000, 0.0014695000000000 ] - [ -0.0005990400000000, 0.0042273600000000, -0.0024048000000000 ] - [ -0.0003098400000000, 0.0035873000000000, 0.0002221200000000 ] - [ 0.0002205100000000, -0.0059990300000000, -0.0003249400000000 ] - [ -0.0006364300000000, 0.0018424200000000, 0.0001273200000000 ] - [ -0.0001848000000000, -0.0005871900000000, -0.0001486300000000 ] - [ -0.0004696700000000, 0.0017396000000000, -0.0005166900000000 ] - [ 0.0311647900000000, 0.0156500100000000, 0.0145801100000000 ] - [ 0.0023919000000000, -0.0019048700000000, 0.0009239100000000 ] - [ 0.0007518700000000, 0.0021741700000000, 0.0002350500000000 ] - [ -0.0006781700000000, 0.0030532500000000, 0.0012642400000000 ] - [ 0.0012635400000000, -0.0007830800000000, -0.0018621500000000 ] - [ 0.0005587000000000, -0.0028706900000000, -0.0010357700000000 ] - [ -0.0003644500000000, 0.0014628600000000, 0.0005533100000000 ] - [ 0.0013111000000000, 0.0035089200000000, 0.0009715800000000 ] - [ -0.0001355700000000, 0.0001265200000000, -0.0014989300000000 ] - [ 0.0035227500000000, -0.0069703000000000, 0.0171921800000000 ] - [ -0.0173838200000000, 0.0383251500000000, 0.0152195600000000 ] - [ -0.0002516100000000, 0.0038498200000000, -0.0011333300000000 ] - [ 0.0022012400000000, -0.0012602200000000, -0.0042435100000000 ] - [ 0.0004491600000000, -0.0023908300000000, 0.0004969600000000 ] - [ -0.0000464200000000, 0.0022956500000000, 0.0001651500000000 ] - [ 0.0001702700000000, 0.0029588000000000, -0.0002299000000000 ] - [ -0.0229377500000000, -0.0066864400000000, -0.0029017900000000 ] - [ 0.0233430600000000, 0.0089400300000000, -0.0147192000000000 ] - [ -0.0806279900000000, -0.2295380800000000, -0.1032008800000000 ] - [ -0.0037855600000000, -0.0000880100000000, -0.0025700900000000 ] - [ -0.0009242200000000, 0.0015902600000000, -0.0001979700000000 ] - [ 0.0002631600000000, -0.0013379900000000, 0.0006461600000000 ] - [ -0.0000175200000000, 0.0020142800000000, 0.0002492900000000 ] - [ 0.0040170200000000, 0.0019794000000000, 0.0018200300000000 ] - [ -0.0048516200000000, 0.0025891400000000, -0.0027215200000000 ] - [ -0.0008945900000000, -0.0006497500000000, -0.0000349900000000 ] - [ -0.0004829600000000, 0.0019001700000000, -0.0003461000000000 ] - [ -0.0004511500000000, 0.0024110400000000, -0.0004604100000000 ] - [ 0.0000800900000000, 0.0016753400000000, 0.0003780300000000 ] - [ -0.0019717300000000, 0.0054355200000000, 0.0003026300000000 ] - [ -0.0000236200000000, -0.0044758400000000, 0.0000899100000000 ] - [ -0.0006086800000000, -0.0012767200000000, -0.0013852000000000 ] - [ -0.0027136900000000, 0.0005195600000000, -0.0028859400000000 ] - [ -0.0018702100000000, -0.0062915600000000, 0.0032537500000000 ] - [ -0.0033948800000000, 0.0143758100000000, 0.0080917400000000 ] - [ 0.0005665800000000, -0.0041446900000000, -0.0036383800000000 ] - [ 0.0015158100000000, 0.0033317600000000, 0.0022988500000000 ]- atom: 58 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0013854600000000, -0.0031974900000000, -0.0001848100000000 ] - [ -0.0020078100000000, -0.0063534400000000, -0.0000477500000000 ] - [ -0.0006254800000000, 0.0021444200000000, -0.0001425600000000 ] - [ 0.0019693000000000, 0.0090579400000000, -0.0009505500000000 ] - [ -0.0003110300000000, 0.0021379100000000, 0.0007600800000000 ] - [ -0.0134803800000000, -0.0011858300000000, -0.0065998500000000 ] - [ -0.0011290000000000, 0.0031131400000000, -0.0004638100000000 ] - [ -0.0006239900000000, 0.0024160600000000, 0.0001621500000000 ] - [ 0.0012662400000000, -0.0038583200000000, 0.0009342700000000 ] - [ 0.0003882500000000, 0.0021262800000000, 0.0002242500000000 ] - [ 0.0032251100000000, 0.0095280800000000, 0.0008205100000000 ] - [ -0.0021723200000000, 0.0019862600000000, -0.0022495200000000 ] - [ -0.0013820400000000, -0.0041738800000000, -0.0016776700000000 ] - [ -0.0009412300000000, 0.0040936500000000, -0.0029050800000000 ] - [ -0.0016809100000000, 0.0036900700000000, -0.0000845100000000 ] - [ -0.0167184100000000, -0.0936095200000000, -0.0464958400000000 ] - [ -0.0009407400000000, -0.0007242900000000, 0.0001297700000000 ] - [ -0.0009936800000000, 0.0017730600000000, -0.0026577300000000 ] - [ -0.0001239200000000, 0.0033155000000000, -0.0002753600000000 ] - [ -0.0257325000000000, -0.0592415100000000, -0.0070368900000000 ] - [ 0.0018318600000000, 0.0007341400000000, 0.0047295700000000 ] - [ 0.0005291500000000, 0.0037039100000000, 0.0007917600000000 ] - [ 0.0008610100000000, 0.0043435700000000, 0.0012908600000000 ] - [ 0.0063351200000000, -0.0071512200000000, -0.0070330300000000 ] - [ 0.0000253500000000, -0.0019889300000000, -0.0003368200000000 ] - [ 0.0007042900000000, 0.0019796400000000, -0.0016231500000000 ] - [ -0.0004453700000000, -0.0023939300000000, 0.0002824600000000 ] - [ -0.0004142300000000, -0.0035350500000000, -0.0013981200000000 ] - [ -0.0257163000000000, -0.0166893900000000, -0.0079393000000000 ] - [ 0.0004684000000000, 0.0030208700000000, -0.0016259900000000 ] - [ 0.0008559100000000, -0.0031961000000000, 0.0003948300000000 ] - [ 0.0013647400000000, -0.0015594000000000, -0.0006121400000000 ] - [ 0.0001074200000000, -0.0003824400000000, -0.0014456400000000 ] - [ -0.0000381300000000, -0.0041781100000000, 0.0024070400000000 ] - [ -0.0003165700000000, -0.0036648600000000, -0.0002320300000000 ] - [ 0.0004346800000000, 0.0059117600000000, 0.0003394600000000 ] - [ 0.0006301900000000, -0.0005931500000000, -0.0008031600000000 ] - [ 0.0001910000000000, 0.0018227700000000, 0.0008172100000000 ] - [ 0.0004726100000000, -0.0029805800000000, 0.0011901000000000 ] - [ -0.0308459400000000, -0.0169405600000000, -0.0150692500000000 ] - [ -0.0021654900000000, 0.0022197000000000, -0.0014661900000000 ] - [ -0.0009726900000000, -0.0018623300000000, 0.0003095100000000 ] - [ 0.0004704800000000, -0.0033920400000000, -0.0007275400000000 ] - [ -0.0010789400000000, 0.0004765500000000, 0.0013274700000000 ] - [ -0.0002456000000000, 0.0026852900000000, -0.0000274700000000 ] - [ 0.0000468800000000, -0.0016474000000000, 0.0005059400000000 ] - [ -0.0016454900000000, -0.0033579900000000, 0.0000797400000000 ] - [ 0.0004492700000000, 0.0000656000000000, 0.0004414600000000 ] - [ -0.0024152000000000, 0.0075852400000000, -0.0173138400000000 ] - [ 0.0166132400000000, -0.0386276400000000, -0.0163288000000000 ] - [ -0.0007512600000000, -0.0042853600000000, 0.0014916300000000 ] - [ -0.0011985200000000, 0.0008174200000000, 0.0039007600000000 ] - [ -0.0003607100000000, 0.0023846100000000, -0.0007764300000000 ] - [ -0.0000379000000000, -0.0023127300000000, 0.0001094400000000 ] - [ -0.0002516600000000, -0.0029486000000000, 0.0005049000000000 ] - [ 0.0228487200000000, 0.0069214800000000, 0.0026821000000000 ] - [ -0.0238991600000000, -0.0094202200000000, 0.0154624700000000 ] - [ 0.0822972300000000, 0.2334611600000000, 0.1066583600000000 ] - [ 0.0044075600000000, 0.0003769300000000, 0.0017645100000000 ] - [ 0.0002767200000000, -0.0012928800000000, 0.0009960500000000 ] - [ -0.0003840300000000, 0.0017343800000000, -0.0007220100000000 ] - [ 0.0001329100000000, -0.0016210500000000, -0.0001806100000000 ] - [ -0.0039033100000000, -0.0023885700000000, -0.0017528400000000 ] - [ 0.0047553700000000, -0.0029483900000000, 0.0026662300000000 ] - [ 0.0007778400000000, 0.0011137100000000, -0.0008717000000000 ] - [ 0.0006014700000000, -0.0014521300000000, 0.0012370800000000 ] - [ 0.0005623500000000, -0.0028606700000000, 0.0013630800000000 ] - [ 0.0005600900000000, -0.0019543000000000, -0.0011760200000000 ] - [ 0.0018107900000000, -0.0053454200000000, 0.0002451000000000 ] - [ 0.0002097200000000, 0.0045646300000000, -0.0006156100000000 ] - [ 0.0007994500000000, 0.0012040600000000, 0.0008592800000000 ] - [ 0.0025336500000000, -0.0006085400000000, 0.0034217800000000 ] - [ 0.0012217600000000, 0.0056809900000000, -0.0035238900000000 ] - [ 0.0036192400000000, -0.0143504800000000, -0.0072754800000000 ] - [ 0.0000979600000000, 0.0047710200000000, 0.0039148700000000 ] - [ -0.0021889000000000, -0.0026871100000000, -0.0025670900000000 ]- atom: 58 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ -0.0024201500000000, 0.0009937400000000, 0.0002381400000000 ] - [ 0.0015721900000000, -0.0008239300000000, 0.0049679900000000 ] - [ -0.0004090400000000, -0.0003317400000000, -0.0003898600000000 ] - [ 0.0020393000000000, 0.0103862500000000, 0.0027953700000000 ] - [ 0.0004219500000000, -0.0003632700000000, -0.0014059100000000 ] - [ 0.0042735300000000, -0.0019826200000000, 0.0025437900000000 ] - [ 0.0001112000000000, -0.0005248000000000, 0.0001819200000000 ] - [ -0.0008687700000000, -0.0006397900000000, -0.0002486900000000 ] - [ -0.0020794300000000, -0.0000470500000000, -0.0032114800000000 ] - [ 0.0004142800000000, -0.0004034000000000, -0.0003461400000000 ] - [ -0.0011344100000000, -0.0040627100000000, 0.0027104300000000 ] - [ 0.0019790900000000, 0.0003561600000000, 0.0000615400000000 ] - [ 0.0044861200000000, 0.0007083200000000, -0.0037579200000000 ] - [ -0.0007040200000000, -0.0007676700000000, 0.0016941900000000 ] - [ 0.0006017100000000, -0.0013837500000000, -0.0019461100000000 ] - [ -0.0137570600000000, 0.0379496700000000, 0.0762763800000000 ] - [ 0.0006802400000000, 0.0008599100000000, -0.0008467400000000 ] - [ -0.0010623900000000, -0.0005983000000000, 0.0015983600000000 ] - [ 0.0003724200000000, -0.0009850700000000, -0.0005756400000000 ] - [ -0.0590875000000000, 0.0016844600000000, 0.0488436100000000 ] - [ -0.0048004600000000, -0.0017411900000000, -0.0100082500000000 ] - [ 0.0002906800000000, 0.0023813900000000, 0.0001430700000000 ] - [ -0.0006273600000000, -0.0018656200000000, 0.0007726900000000 ] - [ 0.0026414900000000, 0.0036251300000000, 0.0019732100000000 ] - [ -0.0005421700000000, 0.0003146800000000, 0.0015393800000000 ] - [ -0.0021717100000000, 0.0001472100000000, 0.0048319000000000 ] - [ 0.0002534400000000, 0.0004640600000000, -0.0005081100000000 ] - [ 0.0002327800000000, 0.0023716300000000, 0.0014844800000000 ] - [ -0.0009073200000000, -0.0068178100000000, -0.0100228600000000 ] - [ -0.0018484700000000, -0.0012424800000000, 0.0051591900000000 ] - [ 0.0007945800000000, 0.0001159100000000, -0.0000585500000000 ] - [ -0.0005792900000000, 0.0011452200000000, 0.0016900600000000 ] - [ 0.0014790300000000, 0.0027957800000000, 0.0022731200000000 ] - [ -0.0006920800000000, -0.0041164400000000, 0.0021942100000000 ] - [ 0.0000896500000000, 0.0008194700000000, -0.0002139400000000 ] - [ -0.0057201600000000, -0.0007800000000000, -0.0014104100000000 ] - [ -0.0002973400000000, 0.0004081000000000, 0.0002413600000000 ] - [ 0.0007958900000000, -0.0000231100000000, -0.0000563000000000 ] - [ -0.0006666500000000, -0.0003048500000000, 0.0002050400000000 ] - [ 0.0183639000000000, 0.0095131500000000, -0.0005370800000000 ] - [ 0.0033484000000000, -0.0010932100000000, 0.0017632600000000 ] - [ -0.0004672500000000, -0.0003229500000000, 0.0004863600000000 ] - [ 0.0004397500000000, 0.0005548900000000, -0.0000818000000000 ] - [ -0.0018794100000000, -0.0011788000000000, -0.0007347500000000 ] - [ 0.0000047000000000, -0.0007614100000000, -0.0024382200000000 ] - [ -0.0000163200000000, -0.0000130200000000, 0.0010350500000000 ] - [ -0.0009265600000000, -0.0015624200000000, -0.0039394200000000 ] - [ -0.0001984400000000, 0.0000390000000000, -0.0001095700000000 ] - [ 0.0181440500000000, 0.0143168200000000, 0.0494796700000000 ] - [ -0.0031694400000000, 0.0168534600000000, -0.0004505500000000 ] - [ 0.0003557300000000, 0.0017275200000000, -0.0017541700000000 ] - [ -0.0034201800000000, -0.0026418100000000, 0.0015360400000000 ] - [ 0.0006027500000000, -0.0010368700000000, 0.0007573100000000 ] - [ 0.0001048700000000, 0.0003759100000000, -0.0000230800000000 ] - [ -0.0002396300000000, 0.0008734500000000, -0.0001746100000000 ] - [ -0.0140857000000000, 0.0038717800000000, -0.0104440900000000 ] - [ -0.0300807300000000, -0.0245388200000000, 0.0126131700000000 ] - [ 0.0978366000000000, -0.0671499800000000, -0.1801168700000000 ] - [ -0.0001880900000000, 0.0010657000000000, -0.0031585500000000 ] - [ -0.0003097100000000, -0.0002958200000000, 0.0007582300000000 ] - [ 0.0013404900000000, 0.0005189900000000, 0.0009791300000000 ] - [ -0.0000281000000000, 0.0003188800000000, 0.0000340600000000 ] - [ 0.0011080400000000, 0.0007496100000000, 0.0003358100000000 ] - [ -0.0024226900000000, 0.0014466200000000, -0.0008642500000000 ] - [ -0.0009218100000000, -0.0004761600000000, 0.0011285300000000 ] - [ 0.0008456500000000, -0.0003104200000000, -0.0002314700000000 ] - [ -0.0004363700000000, 0.0004382400000000, 0.0004963500000000 ] - [ -0.0000616600000000, 0.0007913200000000, 0.0003955200000000 ] - [ 0.0000955600000000, 0.0018679700000000, -0.0000920800000000 ] - [ 0.0001802400000000, -0.0004632500000000, 0.0003831500000000 ] - [ 0.0000870800000000, -0.0002177700000000, -0.0016198100000000 ] - [ -0.0007713600000000, -0.0002608200000000, 0.0007408000000000 ] - [ -0.0010247100000000, 0.0006194500000000, 0.0011768100000000 ] - [ -0.0059384900000000, 0.0064603800000000, 0.0094957400000000 ] - [ 0.0007527300000000, -0.0013028800000000, -0.0014194900000000 ] - [ -0.0001776400000000, 0.0035018000000000, -0.0048176900000000 ]- atom: 58 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ 0.0021417600000000, -0.0017143200000000, -0.0006776300000000 ] - [ -0.0015443000000000, -0.0001248100000000, -0.0044186800000000 ] - [ 0.0003696700000000, -0.0006141300000000, -0.0001471500000000 ] - [ -0.0020434700000000, -0.0094002800000000, -0.0033563000000000 ] - [ -0.0003837800000000, 0.0013093100000000, 0.0019542400000000 ] - [ -0.0027231700000000, 0.0026257300000000, -0.0021203800000000 ] - [ -0.0016370100000000, 0.0012378200000000, -0.0005956100000000 ] - [ -0.0006731200000000, -0.0000767300000000, -0.0001728100000000 ] - [ 0.0035952300000000, -0.0006613600000000, 0.0036153200000000 ] - [ -0.0001380700000000, -0.0003159400000000, 0.0007747600000000 ] - [ 0.0014385200000000, 0.0048214400000000, -0.0022805400000000 ] - [ -0.0022390800000000, 0.0003546600000000, -0.0004749900000000 ] - [ -0.0036719200000000, -0.0011635400000000, 0.0048792700000000 ] - [ -0.0000956800000000, 0.0002893900000000, -0.0028084100000000 ] - [ -0.0013951100000000, 0.0018466600000000, 0.0008176500000000 ] - [ 0.0134587900000000, -0.0396176800000000, -0.0761423900000000 ] - [ -0.0006150400000000, -0.0006903700000000, 0.0011972700000000 ] - [ 0.0009932800000000, 0.0007573900000000, -0.0019583700000000 ] - [ -0.0004346800000000, 0.0008198100000000, 0.0002252400000000 ] - [ 0.0601672700000000, -0.0015537300000000, -0.0477513400000000 ] - [ 0.0037157000000000, 0.0023331600000000, 0.0089109200000000 ] - [ 0.0007550300000000, -0.0017949600000000, 0.0009071500000000 ] - [ 0.0016596600000000, 0.0012651700000000, 0.0002894300000000 ] - [ -0.0037017200000000, -0.0042043900000000, -0.0029989700000000 ] - [ -0.0004735600000000, 0.0001427100000000, -0.0011738100000000 ] - [ 0.0028569200000000, 0.0003311700000000, -0.0048408600000000 ] - [ -0.0009414300000000, 0.0000177600000000, 0.0005106300000000 ] - [ -0.0009133400000000, -0.0028280300000000, -0.0014729500000000 ] - [ 0.0015987500000000, 0.0063540300000000, 0.0100384600000000 ] - [ 0.0006525600000000, 0.0006749700000000, -0.0058319700000000 ] - [ 0.0003861500000000, -0.0006745100000000, 0.0007833000000000 ] - [ 0.0017471700000000, -0.0005758600000000, -0.0009587100000000 ] - [ -0.0008526700000000, -0.0027255300000000, -0.0022601000000000 ] - [ 0.0000562700000000, 0.0042091100000000, -0.0022112600000000 ] - [ -0.0007175000000000, -0.0008953500000000, 0.0001890000000000 ] - [ 0.0062959800000000, 0.0006899300000000, 0.0014204100000000 ] - [ 0.0002868900000000, 0.0008378700000000, -0.0009081700000000 ] - [ -0.0007849800000000, 0.0012722000000000, 0.0007312100000000 ] - [ 0.0006687000000000, -0.0009339300000000, 0.0004639200000000 ] - [ -0.0183307100000000, -0.0107403700000000, -0.0001647000000000 ] - [ -0.0031486900000000, 0.0014166300000000, -0.0023182700000000 ] - [ 0.0002511000000000, 0.0006454500000000, 0.0000576000000000 ] - [ -0.0006535000000000, -0.0008791900000000, 0.0006199000000000 ] - [ 0.0020793700000000, 0.0008604900000000, 0.0001871400000000 ] - [ 0.0003091900000000, 0.0005726500000000, 0.0013795100000000 ] - [ -0.0002995800000000, -0.0001689900000000, 0.0000267600000000 ] - [ 0.0006032200000000, 0.0017465800000000, 0.0050109500000000 ] - [ 0.0005107600000000, 0.0001441900000000, -0.0009637500000000 ] - [ -0.0175104100000000, -0.0141473800000000, -0.0506679800000000 ] - [ 0.0019553500000000, -0.0163144600000000, -0.0001700200000000 ] - [ -0.0013628900000000, -0.0021729600000000, 0.0021006000000000 ] - [ 0.0043985300000000, 0.0021579000000000, -0.0018980800000000 ] - [ -0.0005145200000000, 0.0010146900000000, -0.0010273700000000 ] - [ -0.0001842400000000, -0.0003837200000000, 0.0003033200000000 ] - [ 0.0001574700000000, -0.0008599400000000, 0.0004495000000000 ] - [ 0.0140282100000000, -0.0038112200000000, 0.0102925400000000 ] - [ 0.0298827400000000, 0.0245906800000000, -0.0119644100000000 ] - [ -0.0974036200000000, 0.0678319500000000, 0.1799541200000000 ] - [ 0.0008516200000000, -0.0007759400000000, 0.0023586600000000 ] - [ -0.0003400400000000, 0.0005904800000000, 0.0000330700000000 ] - [ -0.0014570000000000, -0.0001181200000000, -0.0010493500000000 ] - [ 0.0001505200000000, 0.0000877600000000, 0.0000423900000000 ] - [ -0.0009931000000000, -0.0011611500000000, -0.0002632000000000 ] - [ 0.0022797300000000, -0.0018163700000000, 0.0007762400000000 ] - [ 0.0008065000000000, 0.0009191500000000, -0.0020241400000000 ] - [ -0.0007293100000000, 0.0007603000000000, 0.0011331800000000 ] - [ 0.0005491400000000, -0.0008828500000000, 0.0004001700000000 ] - [ 0.0007087300000000, -0.0010812800000000, -0.0011941800000000 ] - [ -0.0002719500000000, -0.0017804000000000, 0.0006408200000000 ] - [ 0.0000124000000000, 0.0005346500000000, -0.0009035700000000 ] - [ 0.0001003600000000, 0.0001323500000000, 0.0010954600000000 ] - [ 0.0005791300000000, 0.0001821300000000, -0.0002334700000000 ] - [ 0.0003606200000000, -0.0012471900000000, -0.0014128200000000 ] - [ 0.0063356100000000, -0.0065053300000000, -0.0089586200000000 ] - [ -0.0000952000000000, 0.0019192300000000, 0.0016540200000000 ] - [ -0.0004801700000000, -0.0028852500000000, 0.0045512400000000 ]- atom: 61 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ 0.0625228100000000, -0.0074819300000000, 0.0139814400000000 ] - [ -0.0022186400000000, -0.0029667500000000, -0.0070624300000000 ] - [ 0.0015856800000000, -0.0030513600000000, 0.0001271600000000 ] - [ 0.0006305000000000, 0.0011532400000000, 0.0029867900000000 ] - [ -0.0005028400000000, 0.0013898300000000, 0.0019372400000000 ] - [ 0.0008297000000000, 0.0003936100000000, 0.0003723600000000 ] - [ -0.0032083800000000, -0.0013755400000000, -0.0004296600000000 ] - [ -0.0013127300000000, -0.0032443400000000, -0.0007183300000000 ] - [ 0.1235142600000000, 0.0835360100000000, 0.0287585700000000 ] - [ 0.0021100700000000, -0.0023674800000000, 0.0008626200000000 ] - [ 0.0012787300000000, 0.0000909800000000, 0.0025576800000000 ] - [ -0.0000475700000000, 0.0005106800000000, 0.0002536800000000 ] - [ -0.0155500500000000, -0.0154226100000000, -0.0000166200000000 ] - [ -0.0018750200000000, -0.0020871700000000, -0.0025780500000000 ] - [ -0.0018306400000000, 0.0003956300000000, -0.0006901100000000 ] - [ -0.0005172500000000, 0.0010057600000000, -0.0022985300000000 ] - [ -0.0036390200000000, -0.0090757400000000, 0.0006491800000000 ] - [ -0.0002479500000000, -0.0100527600000000, -0.0105472900000000 ] - [ -0.0009341100000000, -0.0005640700000000, -0.0000573100000000 ] - [ 0.0004609000000000, 0.0000621500000000, 0.0013270000000000 ] - [ -0.0153394500000000, 0.0047936800000000, -0.0002920500000000 ] - [ 0.0003026400000000, 0.0024143200000000, 0.0007341000000000 ] - [ 0.0021311300000000, -0.0010138700000000, -0.0006919600000000 ] - [ -0.0026073400000000, 0.0026328000000000, -0.0050192100000000 ] - [ -0.0000588700000000, 0.0000927900000000, 0.0000852000000000 ] - [ 0.0122212500000000, 0.0005000400000000, -0.0034989900000000 ] - [ 0.0008448400000000, 0.0002850800000000, -0.0003063000000000 ] - [ -0.0007352000000000, -0.0021602200000000, 0.0007680700000000 ] - [ 0.0005070200000000, -0.0011031300000000, 0.0016160500000000 ] - [ 0.0484279100000000, 0.0293449200000000, 0.0203320100000000 ] - [ 0.0013409800000000, 0.0007842000000000, 0.0010167300000000 ] - [ 0.0027308200000000, 0.0000294700000000, 0.0006817800000000 ] - [ 0.0027880100000000, -0.0038552800000000, -0.0007319000000000 ] - [ 0.0014677600000000, -0.0033469600000000, -0.0024455300000000 ] - [ -0.0009084300000000, 0.0010168100000000, 0.0007923100000000 ] - [ 0.0019147900000000, -0.0020135600000000, 0.0049098200000000 ] - [ -0.0009355900000000, 0.0038336200000000, -0.0020034000000000 ] - [ 0.0323672600000000, 0.0242818700000000, 0.0211711400000000 ] - [ 0.0003159000000000, -0.0004835200000000, 0.0002877700000000 ] - [ -0.0023333600000000, -0.0011901200000000, -0.0026148800000000 ] - [ 0.0438883000000000, -0.0324555700000000, 0.0049967200000000 ] - [ -0.0009255900000000, 0.0006675400000000, 0.0000785000000000 ] - [ -0.0011837600000000, 0.0006673000000000, -0.0006110200000000 ] - [ 0.0007774500000000, -0.0008233600000000, 0.0005535700000000 ] - [ 0.0034499700000000, -0.0053788000000000, 0.0225576100000000 ] - [ -0.0010071400000000, 0.0017517600000000, -0.0003254500000000 ] - [ -0.0010521300000000, -0.0001419400000000, -0.0011204000000000 ] - [ 0.0002377600000000, -0.0004048700000000, -0.0013392800000000 ] - [ 0.0043774600000000, -0.0005315500000000, 0.0027676900000000 ] - [ -0.0001628000000000, -0.0001556300000000, -0.0000301600000000 ] - [ -0.0003428600000000, -0.0002838700000000, 0.0017938600000000 ] - [ 0.0042231000000000, 0.0032497700000000, 0.0057561000000000 ] - [ -0.0081982000000000, 0.0214515800000000, -0.0023101900000000 ] - [ -0.0004601700000000, 0.0043003700000000, 0.0014443600000000 ] - [ 0.0004682100000000, 0.0007625500000000, 0.0001044000000000 ] - [ -0.0003483500000000, -0.0001834400000000, -0.0006605900000000 ] - [ 0.0004207800000000, -0.0004362500000000, -0.0014869100000000 ] - [ 0.0000681000000000, 0.0001004400000000, 0.0011055500000000 ] - [ 0.0013580000000000, 0.0008915300000000, 0.0041462600000000 ] - [ -0.0005863000000000, 0.0040795600000000, 0.0020708400000000 ] - [ -0.2960709000000000, -0.1026192800000000, -0.1056461400000000 ] - [ -0.0011435000000000, 0.0014491800000000, -0.0004208900000000 ] - [ 0.0009509900000000, 0.0010273500000000, -0.0013844900000000 ] - [ -0.0002429100000000, -0.0001816100000000, -0.0002668500000000 ] - [ 0.0025139600000000, 0.0050236600000000, -0.0019629100000000 ] - [ 0.0046047000000000, 0.0042038300000000, 0.0033917600000000 ] - [ 0.0008534900000000, -0.0001523200000000, 0.0006695800000000 ] - [ 0.0010256100000000, -0.0005407400000000, -0.0008084400000000 ] - [ -0.0021858400000000, 0.0020773200000000, 0.0046120000000000 ] - [ 0.0004749500000000, -0.0003851900000000, -0.0000485500000000 ] - [ 0.0082512100000000, -0.0001382100000000, 0.0021625100000000 ] - [ 0.0042030800000000, 0.0029519700000000, 0.0015743800000000 ] - [ -0.0006153800000000, -0.0014395600000000, -0.0016714300000000 ] - [ -0.0016613900000000, 0.0034606100000000, -0.0076466200000000 ] - [ -0.0013853000000000, -0.0006735800000000, 0.0008414000000000 ] - [ -0.0100651400000000, 0.0031183700000000, 0.0029070400000000 ]- atom: 61 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ -0.0570359500000000, 0.0057290800000000, -0.0106869600000000 ] - [ 0.0022539300000000, 0.0020522300000000, 0.0076261000000000 ] - [ -0.0016187900000000, 0.0021002700000000, -0.0006741100000000 ] - [ -0.0006803600000000, -0.0002114700000000, -0.0035220100000000 ] - [ 0.0005417300000000, -0.0004298600000000, -0.0013840500000000 ] - [ 0.0007076000000000, 0.0003177400000000, 0.0000479300000000 ] - [ 0.0016705100000000, 0.0020806400000000, 0.0000149100000000 ] - [ -0.0002219500000000, 0.0025274600000000, 0.0002997400000000 ] - [ -0.1250106300000000, -0.0900176600000000, -0.0299954700000000 ] - [ -0.0018190400000000, 0.0016492400000000, -0.0004203300000000 ] - [ -0.0009634000000000, 0.0006358700000000, -0.0021208200000000 ] - [ -0.0002233500000000, 0.0002111300000000, -0.0006765800000000 ] - [ 0.0163390900000000, 0.0150033200000000, 0.0011133200000000 ] - [ 0.0010681700000000, 0.0016035000000000, 0.0014449800000000 ] - [ 0.0010145800000000, 0.0000761300000000, -0.0004333700000000 ] - [ 0.0013121800000000, -0.0005246800000000, 0.0034059000000000 ] - [ 0.0036213900000000, 0.0091630700000000, -0.0003079200000000 ] - [ 0.0002018000000000, 0.0101802400000000, 0.0101599700000000 ] - [ 0.0008658400000000, 0.0004075500000000, -0.0002951200000000 ] - [ -0.0004109400000000, -0.0002446400000000, -0.0009929300000000 ] - [ 0.0142782000000000, -0.0042328000000000, -0.0007776400000000 ] - [ 0.0007333000000000, -0.0018190700000000, 0.0003219200000000 ] - [ -0.0010982900000000, 0.0004291300000000, 0.0017351600000000 ] - [ 0.0015677200000000, -0.0032248700000000, 0.0039771900000000 ] - [ -0.0009479500000000, 0.0003588300000000, 0.0002792500000000 ] - [ -0.0115416200000000, -0.0000291200000000, 0.0034975200000000 ] - [ -0.0015257800000000, 0.0001909600000000, 0.0003069600000000 ] - [ 0.0000620900000000, 0.0016877500000000, -0.0007651000000000 ] - [ 0.0001841200000000, 0.0006263100000000, -0.0016157300000000 ] - [ -0.0502918100000000, -0.0304065700000000, -0.0215072400000000 ] - [ -0.0001662800000000, -0.0013466800000000, -0.0002925300000000 ] - [ -0.0015412400000000, 0.0005367800000000, 0.0000436700000000 ] - [ -0.0021404900000000, 0.0038952700000000, 0.0007493100000000 ] - [ -0.0020872300000000, 0.0034451200000000, 0.0024387500000000 ] - [ 0.0002811000000000, -0.0010972300000000, -0.0008054500000000 ] - [ -0.0012807400000000, 0.0019312700000000, -0.0048974300000000 ] - [ 0.0009314000000000, -0.0025613900000000, 0.0013197400000000 ] - [ -0.0317339500000000, -0.0226896800000000, -0.0201290200000000 ] - [ -0.0003051100000000, -0.0007675800000000, 0.0003776700000000 ] - [ 0.0022977000000000, -0.0000544000000000, 0.0019931900000000 ] - [ -0.0430913200000000, 0.0322460500000000, -0.0053924300000000 ] - [ 0.0007139300000000, -0.0003439200000000, 0.0004538500000000 ] - [ 0.0009625800000000, -0.0009991500000000, 0.0011671900000000 ] - [ -0.0005667800000000, 0.0004977700000000, -0.0010956800000000 ] - [ -0.0032780000000000, 0.0051464300000000, -0.0236474900000000 ] - [ 0.0006941400000000, -0.0019525100000000, 0.0013952900000000 ] - [ 0.0007301900000000, 0.0003232500000000, 0.0021899100000000 ] - [ 0.0000741400000000, 0.0005855400000000, 0.0002662900000000 ] - [ -0.0033557000000000, 0.0009840300000000, -0.0031094900000000 ] - [ -0.0010129100000000, 0.0007115400000000, -0.0006925200000000 ] - [ -0.0006658400000000, -0.0001681100000000, -0.0014236900000000 ] - [ -0.0032172200000000, -0.0037337400000000, -0.0061439300000000 ] - [ 0.0085146200000000, -0.0211483800000000, 0.0020067800000000 ] - [ 0.0003664300000000, -0.0042916500000000, -0.0011701300000000 ] - [ -0.0005496000000000, -0.0007536200000000, 0.0001708300000000 ] - [ 0.0004264200000000, 0.0001956500000000, 0.0003831600000000 ] - [ -0.0010645100000000, 0.0001399900000000, 0.0022949400000000 ] - [ -0.0001648600000000, -0.0005479400000000, -0.0020010900000000 ] - [ -0.0007058400000000, -0.0005970200000000, -0.0049219900000000 ] - [ -0.0000531600000000, -0.0037668300000000, -0.0012608900000000 ] - [ 0.2925760000000000, 0.1104566800000000, 0.1033787400000000 ] - [ 0.0012594700000000, -0.0010392300000000, 0.0004916100000000 ] - [ -0.0008316100000000, -0.0014232000000000, 0.0014462100000000 ] - [ 0.0001147400000000, -0.0002097600000000, 0.0001917600000000 ] - [ -0.0025818500000000, -0.0045888900000000, 0.0010763000000000 ] - [ -0.0044711500000000, -0.0037204800000000, -0.0024644000000000 ] - [ -0.0007368900000000, -0.0003019900000000, 0.0002332600000000 ] - [ -0.0003757900000000, 0.0002463600000000, 0.0000021800000000 ] - [ 0.0020084400000000, -0.0019906500000000, -0.0040511700000000 ] - [ -0.0002781400000000, 0.0004698900000000, -0.0004719900000000 ] - [ -0.0080421500000000, -0.0000924000000000, -0.0026669600000000 ] - [ -0.0043607600000000, -0.0030279600000000, -0.0010414400000000 ] - [ -0.0000522400000000, 0.0008241800000000, 0.0014185100000000 ] - [ 0.0022957100000000, -0.0041010400000000, 0.0079030800000000 ] - [ 0.0020365200000000, 0.0013012400000000, -0.0005938700000000 ] - [ 0.0093954500000000, -0.0025113200000000, -0.0031740900000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0075965000000000, 0.0585597900000000, -0.0062286200000000 ] - [ 0.0005763100000000, 0.0037143900000000, -0.0010162100000000 ] - [ 0.0030733700000000, -0.0067770000000000, 0.0010243200000000 ] - [ 0.0014821700000000, 0.0034414800000000, -0.0036146000000000 ] - [ 0.0004599200000000, -0.0019718800000000, -0.0005278600000000 ] - [ 0.0010526500000000, 0.0003915700000000, 0.0005730800000000 ] - [ -0.0018343900000000, -0.0007780300000000, 0.0001298100000000 ] - [ -0.0009372700000000, -0.0051193700000000, -0.0007023700000000 ] - [ 0.0782206600000000, 0.1667456300000000, 0.0245172900000000 ] - [ 0.0024525300000000, -0.0070842200000000, -0.0000438300000000 ] - [ -0.0009700000000000, 0.0025551800000000, 0.0023568700000000 ] - [ -0.0000337600000000, -0.0012584900000000, -0.0007346000000000 ] - [ -0.0051621300000000, -0.0042060000000000, -0.0021498800000000 ] - [ -0.0003153600000000, -0.0021077500000000, -0.0013306300000000 ] - [ 0.0021518000000000, -0.0016474100000000, -0.0006308200000000 ] - [ 0.0008077800000000, 0.0007766000000000, 0.0013326300000000 ] - [ -0.0117465100000000, -0.0179178900000000, -0.0022622100000000 ] - [ -0.0002636400000000, -0.0040366100000000, -0.0077583200000000 ] - [ 0.0000716700000000, -0.0024222200000000, -0.0006887700000000 ] - [ 0.0010888200000000, 0.0032640300000000, 0.0000063100000000 ] - [ 0.0024295600000000, -0.0016394000000000, 0.0025727900000000 ] - [ 0.0012967300000000, -0.0032606400000000, 0.0007673100000000 ] - [ 0.0014823100000000, -0.0035249400000000, 0.0026771500000000 ] - [ -0.0013040900000000, 0.0012373000000000, -0.0021699700000000 ] - [ -0.0011697600000000, 0.0019840100000000, -0.0000176700000000 ] - [ 0.0015184500000000, -0.0000508700000000, 0.0003158600000000 ] - [ -0.0005475400000000, 0.0020721100000000, 0.0003436000000000 ] - [ -0.0032279000000000, 0.0016917600000000, -0.0022166800000000 ] - [ -0.0001824900000000, -0.0005583600000000, -0.0000849300000000 ] - [ 0.0168937800000000, -0.0057083700000000, 0.0075082600000000 ] - [ 0.0009341000000000, 0.0016724100000000, 0.0007447200000000 ] - [ 0.0007248700000000, -0.0000028900000000, 0.0002502200000000 ] - [ -0.0000992900000000, 0.0017833700000000, 0.0002286100000000 ] - [ -0.0044357500000000, 0.0023655600000000, 0.0029478500000000 ] - [ -0.0009582900000000, 0.0034155600000000, 0.0008404000000000 ] - [ 0.0003406200000000, -0.0021328100000000, 0.0009297100000000 ] - [ -0.0006809000000000, 0.0094479400000000, -0.0032905900000000 ] - [ 0.0276524300000000, 0.0059619400000000, 0.0149730900000000 ] - [ -0.0001858400000000, 0.0010045700000000, 0.0003537000000000 ] - [ -0.0004612800000000, -0.0041262100000000, -0.0022667000000000 ] - [ -0.0259593300000000, 0.0070913900000000, -0.0043455200000000 ] - [ -0.0003434100000000, 0.0041837400000000, 0.0007625200000000 ] - [ 0.0002051200000000, 0.0013004700000000, -0.0033963800000000 ] - [ 0.0005434600000000, -0.0000481600000000, -0.0004793700000000 ] - [ -0.0043204800000000, -0.0081538900000000, -0.0093221400000000 ] - [ -0.0017336200000000, 0.0065979500000000, -0.0011494500000000 ] - [ -0.0001693000000000, -0.0005333100000000, 0.0008321400000000 ] - [ -0.0003372800000000, 0.0009274400000000, 0.0000961400000000 ] - [ -0.0003661200000000, -0.0008351100000000, -0.0022472100000000 ] - [ -0.0007173600000000, 0.0004425600000000, -0.0007155300000000 ] - [ -0.0009733100000000, 0.0000449400000000, -0.0002590300000000 ] - [ 0.0016297900000000, 0.0008386800000000, 0.0026120000000000 ] - [ 0.0215773700000000, 0.0679787200000000, -0.0009808400000000 ] - [ 0.0014495800000000, 0.0038172100000000, 0.0029683400000000 ] - [ 0.0005017700000000, 0.0014394100000000, 0.0000918700000000 ] - [ 0.0002423400000000, -0.0013045200000000, -0.0000502300000000 ] - [ -0.0011646800000000, -0.0028836000000000, 0.0008578000000000 ] - [ -0.0008966600000000, -0.0017638600000000, -0.0004447200000000 ] - [ -0.0005040800000000, -0.0024575200000000, 0.0022609200000000 ] - [ -0.0008593400000000, 0.0083300600000000, 0.0038308700000000 ] - [ -0.1028650600000000, -0.3125245900000000, -0.0273591700000000 ] - [ -0.0011705700000000, 0.0034698900000000, -0.0003689200000000 ] - [ 0.0012906500000000, -0.0006072600000000, -0.0006262100000000 ] - [ -0.0000776500000000, 0.0005220700000000, -0.0001305300000000 ] - [ 0.0051975400000000, 0.0030043600000000, -0.0001230000000000 ] - [ 0.0023492600000000, 0.0024023900000000, 0.0023918100000000 ] - [ -0.0006344000000000, 0.0015901600000000, 0.0000554600000000 ] - [ 0.0000607000000000, 0.0018776800000000, 0.0002340500000000 ] - [ -0.0003604000000000, 0.0032880800000000, -0.0014498400000000 ] - [ -0.0002583300000000, -0.0021932500000000, -0.0003435200000000 ] - [ 0.0039241200000000, 0.0172452800000000, 0.0015936100000000 ] - [ 0.0038768300000000, -0.0023402300000000, 0.0059086100000000 ] - [ -0.0005685300000000, -0.0027067200000000, -0.0012430500000000 ] - [ 0.0017907400000000, 0.0038909100000000, -0.0004857100000000 ] - [ -0.0005401500000000, -0.0031342100000000, 0.0013041300000000 ] - [ -0.0024170800000000, 0.0054490000000000, 0.0020617800000000 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0073824300000000, -0.0588540700000000, 0.0058731400000000 ] - [ -0.0004868900000000, -0.0045466200000000, 0.0016667200000000 ] - [ -0.0031077800000000, 0.0058404200000000, -0.0015307100000000 ] - [ -0.0015152800000000, -0.0024565500000000, 0.0030573100000000 ] - [ -0.0004222600000000, 0.0028941500000000, 0.0010509400000000 ] - [ 0.0004901000000000, 0.0003019200000000, -0.0001542100000000 ] - [ 0.0003032900000000, 0.0015120600000000, -0.0005460200000000 ] - [ -0.0006130300000000, 0.0044025800000000, 0.0002743900000000 ] - [ -0.0840251900000000, -0.1740716700000000, -0.0267008300000000 ] - [ -0.0021898500000000, 0.0063626500000000, 0.0004431400000000 ] - [ 0.0012406700000000, -0.0017833100000000, -0.0019142100000000 ] - [ -0.0002512500000000, 0.0019557000000000, 0.0003046500000000 ] - [ 0.0059946600000000, 0.0036955600000000, 0.0032906300000000 ] - [ -0.0004800000000000, 0.0016512400000000, 0.0002172100000000 ] - [ -0.0029289900000000, 0.0021248900000000, -0.0004885200000000 ] - [ 0.0000086000000000, -0.0003209800000000, -0.0001905900000000 ] - [ 0.0119041300000000, 0.0181114400000000, 0.0026422100000000 ] - [ 0.0001973300000000, 0.0042794200000000, 0.0074311200000000 ] - [ -0.0001314500000000, 0.0022582400000000, 0.0003336800000000 ] - [ -0.0010258200000000, -0.0034389500000000, 0.0003369800000000 ] - [ -0.0033437500000000, 0.0021819200000000, -0.0036235900000000 ] - [ -0.0002221800000000, 0.0038595200000000, 0.0002821500000000 ] - [ -0.0004269200000000, 0.0029438300000000, -0.0015976900000000 ] - [ 0.0002658000000000, -0.0018629400000000, 0.0011375200000000 ] - [ 0.0001476300000000, -0.0015370100000000, 0.0003768400000000 ] - [ -0.0008758900000000, 0.0005383700000000, -0.0003089300000000 ] - [ -0.0001514000000000, -0.0015991200000000, -0.0003375900000000 ] - [ 0.0025121600000000, -0.0021658000000000, 0.0021935200000000 ] - [ 0.0008683200000000, 0.0001058200000000, 0.0000777700000000 ] - [ -0.0181915500000000, 0.0052247700000000, -0.0082875100000000 ] - [ 0.0002560200000000, -0.0022302400000000, -0.0000148000000000 ] - [ 0.0004465600000000, 0.0005509400000000, 0.0004762600000000 ] - [ 0.0007109600000000, -0.0016508500000000, -0.0001953800000000 ] - [ 0.0037683200000000, -0.0022908600000000, -0.0029428600000000 ] - [ 0.0003287100000000, -0.0035071300000000, -0.0008887700000000 ] - [ 0.0002765800000000, 0.0020608400000000, -0.0009680500000000 ] - [ 0.0006669100000000, -0.0082464100000000, 0.0026519300000000 ] - [ -0.0274142700000000, -0.0048048600000000, -0.0142612600000000 ] - [ 0.0001903500000000, -0.0022401200000000, 0.0003205000000000 ] - [ 0.0004537800000000, 0.0028542000000000, 0.0016326500000000 ] - [ 0.0262256700000000, -0.0066451800000000, 0.0037837500000000 ] - [ 0.0001091600000000, -0.0038601700000000, -0.0002005600000000 ] - [ -0.0004079500000000, -0.0016353100000000, 0.0038943600000000 ] - [ -0.0003215700000000, -0.0002527400000000, -0.0000623500000000 ] - [ 0.0044784200000000, 0.0080504900000000, 0.0079442500000000 ] - [ 0.0014236200000000, -0.0067369300000000, 0.0022034700000000 ] - [ -0.0001418100000000, 0.0007033800000000, 0.0002400300000000 ] - [ 0.0006508800000000, -0.0007238600000000, -0.0011585700000000 ] - [ 0.0013487800000000, 0.0012935500000000, 0.0018662400000000 ] - [ -0.0004704400000000, 0.0001305100000000, -0.0000145800000000 ] - [ -0.0000455600000000, -0.0005046800000000, 0.0006058600000000 ] - [ -0.0006311200000000, -0.0012775700000000, -0.0029956900000000 ] - [ -0.0219908100000000, -0.0694755800000000, 0.0007150900000000 ] - [ -0.0015048000000000, -0.0038456400000000, -0.0026680600000000 ] - [ -0.0005772200000000, -0.0014438600000000, 0.0001869400000000 ] - [ -0.0001618000000000, 0.0013221200000000, -0.0002248000000000 ] - [ 0.0005156000000000, 0.0025616000000000, -0.0000601800000000 ] - [ 0.0007900700000000, 0.0013106600000000, -0.0004667700000000 ] - [ 0.0011278000000000, 0.0027088300000000, -0.0030629600000000 ] - [ 0.0001923700000000, -0.0080693600000000, -0.0030708200000000 ] - [ 0.1102677100000000, 0.3187300500000000, 0.0300346300000000 ] - [ 0.0013109200000000, -0.0030674600000000, 0.0004530000000000 ] - [ -0.0011682400000000, 0.0001873600000000, 0.0006990200000000 ] - [ -0.0000474300000000, -0.0009060700000000, 0.0000603400000000 ] - [ -0.0053547900000000, -0.0025320900000000, -0.0007951700000000 ] - [ -0.0022574600000000, -0.0019691400000000, -0.0014935300000000 ] - [ 0.0007305500000000, -0.0020436200000000, 0.0008466000000000 ] - [ 0.0005805700000000, -0.0021580200000000, -0.0010268100000000 ] - [ 0.0001930700000000, -0.0032245200000000, 0.0019306500000000 ] - [ 0.0004441600000000, 0.0022736600000000, -0.0001832500000000 ] - [ -0.0035981200000000, -0.0157055200000000, -0.0020696300000000 ] - [ -0.0041215600000000, 0.0021875700000000, -0.0054211800000000 ] - [ -0.0000807700000000, 0.0020713300000000, 0.0010093300000000 ] - [ -0.0011224800000000, -0.0044960200000000, 0.0007589700000000 ] - [ 0.0012212500000000, 0.0037495500000000, -0.0010587200000000 ] - [ 0.0017837800000000, -0.0048103300000000, -0.0023186400000000 ]- atom: 61 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ -0.0096063000000000, -0.0033216100000000, 0.0414671600000000 ] - [ -0.0028675900000000, -0.0071278400000000, -0.0064751900000000 ] - [ -0.0003856300000000, 0.0001617100000000, -0.0000297900000000 ] - [ 0.0010129500000000, -0.0002799700000000, -0.0040169700000000 ] - [ 0.0000706300000000, 0.0000590700000000, -0.0001184300000000 ] - [ 0.0007268800000000, -0.0000202800000000, -0.0000030300000000 ] - [ 0.0003041600000000, 0.0013078200000000, 0.0000934300000000 ] - [ -0.0009418000000000, -0.0006610300000000, -0.0003124400000000 ] - [ -0.0161038200000000, -0.0049220300000000, 0.0411989900000000 ] - [ 0.0002866600000000, -0.0004171700000000, 0.0004648800000000 ] - [ 0.0027368600000000, 0.0038734700000000, -0.0023176600000000 ] - [ 0.0003740000000000, 0.0007241100000000, -0.0008969100000000 ] - [ 0.0010325500000000, -0.0018073900000000, -0.0013652900000000 ] - [ -0.0003319800000000, -0.0002859100000000, -0.0012553400000000 ] - [ -0.0009028300000000, 0.0006714000000000, 0.0001085300000000 ] - [ -0.0007021900000000, -0.0002370400000000, 0.0008917800000000 ] - [ 0.0019643700000000, 0.0001943100000000, -0.0024688100000000 ] - [ -0.0009739600000000, -0.0002576300000000, 0.0013835700000000 ] - [ 0.0001879700000000, 0.0001702400000000, -0.0003594700000000 ] - [ -0.0008579700000000, -0.0022442600000000, -0.0043043600000000 ] - [ 0.0030282700000000, -0.0002912200000000, 0.0002208000000000 ] - [ 0.0004915700000000, -0.0019468800000000, 0.0009281200000000 ] - [ -0.0005963400000000, 0.0008079700000000, -0.0003003100000000 ] - [ -0.0007512900000000, 0.0014289800000000, -0.0013736300000000 ] - [ -0.0005940700000000, 0.0005119300000000, -0.0004937000000000 ] - [ 0.0000922300000000, 0.0005979300000000, 0.0001592600000000 ] - [ -0.0006371400000000, 0.0008501500000000, 0.0003959200000000 ] - [ 0.0005053300000000, -0.0010711700000000, -0.0000879100000000 ] - [ 0.0012979900000000, -0.0008156800000000, 0.0002293600000000 ] - [ 0.0041129000000000, 0.0022207300000000, -0.0062375300000000 ] - [ 0.0006865900000000, -0.0002256900000000, 0.0004979200000000 ] - [ 0.0001914100000000, 0.0001647900000000, 0.0000332500000000 ] - [ -0.0002033400000000, 0.0014622200000000, -0.0000637600000000 ] - [ -0.0026312500000000, 0.0031207100000000, 0.0013225600000000 ] - [ -0.0000459300000000, -0.0007899300000000, -0.0001811000000000 ] - [ 0.0005566200000000, -0.0004207400000000, 0.0042933400000000 ] - [ -0.0002867000000000, 0.0013256000000000, -0.0004970700000000 ] - [ 0.0014602700000000, -0.0010850200000000, -0.0071249600000000 ] - [ -0.0000978900000000, -0.0008616200000000, 0.0005931600000000 ] - [ -0.0010559400000000, -0.0010433700000000, 0.0082186500000000 ] - [ -0.0149313300000000, 0.0102785300000000, -0.0093105800000000 ] - [ 0.0001628600000000, 0.0006262500000000, 0.0001612500000000 ] - [ 0.0000380400000000, -0.0021344100000000, 0.0013932700000000 ] - [ -0.0004603200000000, -0.0008116100000000, 0.0003501400000000 ] - [ 0.0228865400000000, -0.0070691800000000, 0.0299177500000000 ] - [ -0.0001119200000000, -0.0001617600000000, 0.0004349700000000 ] - [ -0.0006606900000000, -0.0003650200000000, 0.0030022100000000 ] - [ -0.0000363400000000, 0.0004049500000000, -0.0000778900000000 ] - [ -0.0002861800000000, -0.0000338200000000, -0.0017390900000000 ] - [ -0.0003358900000000, 0.0004875600000000, -0.0003963000000000 ] - [ -0.0000886700000000, -0.0004000600000000, 0.0010092500000000 ] - [ 0.0003491800000000, -0.0007396500000000, 0.0003578200000000 ] - [ 0.0026571400000000, -0.0050483100000000, -0.0108608300000000 ] - [ -0.0000593800000000, 0.0004650900000000, -0.0002371000000000 ] - [ -0.0002704900000000, -0.0005747700000000, 0.0002518300000000 ] - [ -0.0001279200000000, 0.0008120000000000, 0.0009407900000000 ] - [ -0.0014950000000000, -0.0002916100000000, 0.0035891000000000 ] - [ 0.0007474800000000, 0.0002814700000000, 0.0003247100000000 ] - [ 0.0020374100000000, 0.0027842100000000, -0.0002368900000000 ] - [ -0.0006389400000000, -0.0013251000000000, -0.0003058200000000 ] - [ 0.0107746100000000, 0.0121167100000000, -0.0816751800000000 ] - [ 0.0000802200000000, 0.0001280000000000, -0.0000150100000000 ] - [ -0.0015712500000000, -0.0012622900000000, 0.0003852600000000 ] - [ -0.0002092800000000, -0.0001155800000000, 0.0000637700000000 ] - [ -0.0000526900000000, 0.0009714400000000, -0.0003453800000000 ] - [ 0.0001044400000000, 0.0004242600000000, 0.0003522600000000 ] - [ 0.0000504000000000, -0.0004525500000000, 0.0004823300000000 ] - [ 0.0001845000000000, 0.0000731900000000, -0.0002998200000000 ] - [ 0.0039935100000000, -0.0017768300000000, -0.0028153600000000 ] - [ 0.0001695800000000, 0.0002164100000000, -0.0008672600000000 ] - [ -0.0010117200000000, 0.0002284400000000, 0.0036496300000000 ] - [ -0.0009365100000000, 0.0022044600000000, 0.0013071400000000 ] - [ -0.0003944100000000, -0.0000322000000000, -0.0002186900000000 ] - [ -0.0024603500000000, -0.0003921800000000, -0.0018692900000000 ] - [ 0.0005271200000000, 0.0000121600000000, 0.0003365400000000 ] - [ 0.0008300400000000, 0.0009520900000000, 0.0007434300000000 ]- atom: 61 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ 0.0093850200000000, 0.0027466000000000, -0.0420335500000000 ] - [ 0.0029070000000000, 0.0061655500000000, 0.0070110000000000 ] - [ 0.0003565700000000, -0.0011257000000000, -0.0005151800000000 ] - [ -0.0010373800000000, 0.0012052500000000, 0.0034690700000000 ] - [ -0.0000351200000000, 0.0008792600000000, 0.0006462700000000 ] - [ 0.0008186500000000, 0.0007477600000000, 0.0004290700000000 ] - [ -0.0018540300000000, -0.0006060800000000, -0.0005208000000000 ] - [ -0.0005943500000000, -0.0000550100000000, -0.0001064000000000 ] - [ 0.0184780600000000, 0.0055504000000000, -0.0406975700000000 ] - [ -0.0000033100000000, -0.0003168000000000, -0.0000293600000000 ] - [ -0.0024810800000000, -0.0031911000000000, 0.0027519600000000 ] - [ -0.0006546300000000, -0.0000099800000000, 0.0004634700000000 ] - [ -0.0002766300000000, 0.0012913000000000, 0.0024809700000000 ] - [ -0.0004647700000000, -0.0001911600000000, 0.0001417600000000 ] - [ 0.0001078200000000, -0.0002019800000000, -0.0012316600000000 ] - [ 0.0015079100000000, 0.0007211700000000, 0.0002454600000000 ] - [ -0.0019433400000000, -0.0001141900000000, 0.0028151100000000 ] - [ 0.0008997300000000, 0.0004446600000000, -0.0016941700000000 ] - [ -0.0002563100000000, -0.0003386900000000, 0.0000006600000000 ] - [ 0.0009418300000000, 0.0021255400000000, 0.0046756400000000 ] - [ -0.0040382700000000, 0.0008556200000000, -0.0012371000000000 ] - [ 0.0005528500000000, 0.0025109700000000, 0.0001285300000000 ] - [ 0.0016535800000000, -0.0014146300000000, 0.0013595600000000 ] - [ -0.0003020700000000, -0.0020028500000000, 0.0003025800000000 ] - [ -0.0004228100000000, -0.0000505500000000, 0.0008529700000000 ] - [ 0.0005968200000000, -0.0001184300000000, -0.0001532500000000 ] - [ -0.0000573700000000, -0.0003653600000000, -0.0003942600000000 ] - [ -0.0012039300000000, 0.0006077500000000, 0.0000871300000000 ] - [ -0.0006091800000000, 0.0003333500000000, -0.0002278300000000 ] - [ -0.0052131500000000, -0.0027874900000000, 0.0055947600000000 ] - [ 0.0004878900000000, -0.0003300200000000, 0.0002256900000000 ] - [ 0.0009918000000000, 0.0003926800000000, 0.0006973100000000 ] - [ 0.0008310500000000, -0.0013680500000000, 0.0000907600000000 ] - [ 0.0019696400000000, -0.0029916100000000, -0.0013448900000000 ] - [ -0.0005867400000000, 0.0007214000000000, 0.0001645500000000 ] - [ 0.0000701600000000, 0.0003283900000000, -0.0042519100000000 ] - [ 0.0002764100000000, -0.0000469300000000, -0.0001852600000000 ] - [ -0.0015335600000000, 0.0022600500000000, 0.0077494700000000 ] - [ 0.0001080400000000, -0.0003836000000000, 0.0000781600000000 ] - [ 0.0010633600000000, -0.0001923100000000, -0.0090369700000000 ] - [ 0.0150326300000000, -0.0099337100000000, 0.0088452600000000 ] - [ -0.0003717200000000, -0.0002867000000000, 0.0003721100000000 ] - [ -0.0002548000000000, 0.0018354900000000, -0.0008606700000000 ] - [ 0.0006779700000000, 0.0004855100000000, -0.0008888200000000 ] - [ -0.0222092200000000, 0.0066984900000000, -0.0305962700000000 ] - [ -0.0002003600000000, -0.0000206900000000, 0.0006382800000000 ] - [ 0.0003527300000000, 0.0005611900000000, -0.0019346300000000 ] - [ 0.0003487000000000, -0.0002189300000000, -0.0009858800000000 ] - [ 0.0012967600000000, 0.0004834200000000, 0.0013611200000000 ] - [ -0.0008467200000000, 0.0000664700000000, -0.0003343500000000 ] - [ -0.0009304600000000, -0.0000465000000000, -0.0006551600000000 ] - [ 0.0006757400000000, 0.0002974000000000, -0.0006959100000000 ] - [ -0.0024721000000000, 0.0052446200000000, 0.0105525700000000 ] - [ -0.0000177100000000, -0.0004675600000000, 0.0005132200000000 ] - [ 0.0001999900000000, 0.0005815500000000, 0.0000308800000000 ] - [ 0.0002048700000000, -0.0008333900000000, -0.0012264100000000 ] - [ 0.0008279200000000, -0.0000146400000000, -0.0027992000000000 ] - [ -0.0008663300000000, -0.0007510800000000, -0.0012332300000000 ] - [ -0.0013809500000000, -0.0024650300000000, -0.0005671600000000 ] - [ -0.0000109100000000, 0.0016496900000000, 0.0011179100000000 ] - [ -0.0120739800000000, -0.0130646900000000, 0.0812225100000000 ] - [ 0.0000447700000000, 0.0002784700000000, 0.0000877100000000 ] - [ 0.0017190800000000, 0.0008741700000000, -0.0003052600000000 ] - [ 0.0000826700000000, -0.0002798100000000, -0.0001374300000000 ] - [ -0.0000251100000000, -0.0004981400000000, -0.0005604300000000 ] - [ -0.0000111000000000, 0.0000205700000000, 0.0005384400000000 ] - [ 0.0000538000000000, 0.0000033600000000, 0.0004190500000000 ] - [ 0.0004635100000000, -0.0003629100000000, -0.0004942000000000 ] - [ -0.0042382900000000, 0.0018906100000000, 0.0033415400000000 ] - [ 0.0000213200000000, -0.0001447700000000, 0.0003479100000000 ] - [ 0.0011781000000000, -0.0004467500000000, -0.0041849700000000 ] - [ 0.0007564000000000, -0.0022878800000000, -0.0007583500000000 ] - [ -0.0002667300000000, -0.0005955600000000, -0.0000353800000000 ] - [ 0.0031466000000000, -0.0002214800000000, 0.0021203600000000 ] - [ 0.0001306600000000, 0.0006000500000000, -0.0000804400000000 ] - [ -0.0014738600000000, -0.0003160100000000, -0.0009764500000000 ]- atom: 69 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ -0.0013826600000000, -0.0008593000000000, -0.0083667100000000 ] - [ 0.0003583900000000, 0.0061431000000000, -0.0126017500000000 ] - [ 0.0000452200000000, -0.0003706500000000, -0.0006853900000000 ] - [ -0.0008943400000000, -0.0022043900000000, 0.0020864600000000 ] - [ -0.0014570800000000, -0.0020160700000000, -0.0008633100000000 ] - [ 0.0047976800000000, 0.0142023200000000, 0.0053908500000000 ] - [ -0.0025320200000000, 0.0028476400000000, -0.0008220000000000 ] - [ -0.0006590000000000, -0.0004431900000000, -0.0001262300000000 ] - [ 0.0089079000000000, 0.0002557000000000, -0.0001661600000000 ] - [ -0.0006407100000000, -0.0006950100000000, -0.0001925700000000 ] - [ -0.0090899900000000, -0.0158664900000000, -0.0006016600000000 ] - [ -0.0088598700000000, -0.0049663100000000, 0.0008589000000000 ] - [ 0.0157554100000000, -0.0034968800000000, 0.0056977100000000 ] - [ 0.0006279400000000, -0.0003091700000000, 0.0004721700000000 ] - [ 0.0017024600000000, 0.0008692400000000, -0.0000963500000000 ] - [ 0.0066121600000000, 0.0010375700000000, 0.0036535400000000 ] - [ 0.0041485900000000, 0.0011853400000000, 0.0002122900000000 ] - [ 0.0005097200000000, 0.0012587100000000, -0.0027541100000000 ] - [ -0.0001368200000000, -0.0006739100000000, -0.0001035200000000 ] - [ 0.0137967500000000, -0.0019935800000000, 0.0162595400000000 ] - [ -0.0126414000000000, -0.0018588400000000, 0.0123618700000000 ] - [ 0.0009375400000000, -0.0006619600000000, 0.0011193700000000 ] - [ 0.0026670700000000, -0.0015463100000000, 0.0006512200000000 ] - [ 0.0117215800000000, -0.0122881400000000, -0.0114907500000000 ] - [ -0.0010583600000000, 0.0003112000000000, -0.0005239600000000 ] - [ 0.0154496700000000, -0.0015967100000000, 0.0067753200000000 ] - [ -0.0008269800000000, 0.0004086700000000, -0.0003533500000000 ] - [ -0.0018057200000000, -0.0000470200000000, 0.0001745000000000 ] - [ -0.0037274400000000, 0.0013740500000000, 0.0025436100000000 ] - [ -0.0075918400000000, -0.0016931400000000, -0.0018497100000000 ] - [ 0.0001886100000000, 0.0000177600000000, 0.0002774100000000 ] - [ 0.0003497800000000, -0.0016390200000000, 0.0003130200000000 ] - [ 0.0023942600000000, 0.0019640800000000, -0.0008095000000000 ] - [ -0.0008202400000000, 0.0013391500000000, -0.0014933600000000 ] - [ -0.0009530300000000, 0.0004713500000000, 0.0000585200000000 ] - [ 0.0002837600000000, -0.0005803500000000, 0.0062591000000000 ] - [ -0.0003014800000000, 0.0006209700000000, -0.0004405600000000 ] - [ 0.0011658000000000, 0.0012059500000000, 0.0018481400000000 ] - [ 0.0010631100000000, 0.0008234100000000, -0.0001456900000000 ] - [ 0.0045857800000000, 0.0020408400000000, -0.0009152900000000 ] - [ 0.0083071500000000, -0.0006778100000000, -0.0025502200000000 ] - [ 0.0001257900000000, 0.0005290500000000, 0.0000739400000000 ] - [ 0.0001025900000000, 0.0033792900000000, 0.0012616200000000 ] - [ 0.0051925000000000, 0.0046707500000000, 0.0019058300000000 ] - [ 0.0016376700000000, -0.0003002700000000, 0.0060723000000000 ] - [ 0.0000108400000000, 0.0001821500000000, 0.0008348400000000 ] - [ 0.0021288800000000, 0.0026251900000000, -0.0010000100000000 ] - [ 0.0051205200000000, 0.0014549400000000, -0.0000130100000000 ] - [ 0.0008125000000000, 0.0002605200000000, -0.0050005600000000 ] - [ -0.0057645900000000, -0.0019661800000000, -0.0026073600000000 ] - [ -0.0015958000000000, 0.0002477600000000, -0.0005202300000000 ] - [ -0.0051255700000000, 0.0036956200000000, 0.0002739700000000 ] - [ -0.0025065000000000, -0.0010222000000000, 0.0013164400000000 ] - [ 0.0001998300000000, -0.0003935200000000, 0.0007523400000000 ] - [ 0.0007054800000000, 0.0000636800000000, 0.0005652500000000 ] - [ 0.0083677400000000, -0.0007997900000000, 0.0061468700000000 ] - [ -0.0008740600000000, 0.0025194200000000, -0.0046499500000000 ] - [ -0.0073928600000000, -0.0021192300000000, -0.0031605700000000 ] - [ -0.0013365600000000, -0.0040332700000000, 0.0026569200000000 ] - [ -0.0018315000000000, -0.0000304800000000, 0.0006322200000000 ] - [ -0.0021789300000000, -0.0000548600000000, 0.0035281800000000 ] - [ 0.0004484600000000, 0.0005784900000000, 0.0002706000000000 ] - [ 0.0081995000000000, 0.0034783200000000, 0.0020864000000000 ] - [ 0.0042023300000000, -0.0042279100000000, 0.0007373300000000 ] - [ -0.0044050700000000, 0.0028623900000000, -0.0029248300000000 ] - [ -0.0006282500000000, -0.0004772600000000, 0.0001849500000000 ] - [ -0.0003893900000000, -0.0001142700000000, 0.0003761000000000 ] - [ 0.0003023000000000, 0.0000580100000000, 0.0000397000000000 ] - [ -0.0665746100000000, 0.0063595800000000, -0.0307984200000000 ] - [ -0.0007737300000000, -0.0003021200000000, -0.0003651600000000 ] - [ -0.0001374900000000, -0.0016515700000000, -0.0016139900000000 ] - [ -0.0015000900000000, -0.0001136800000000, -0.0030335600000000 ] - [ 0.0019418100000000, -0.0023518700000000, -0.0007392100000000 ] - [ 0.0094020300000000, 0.0014769400000000, 0.0002740600000000 ] - [ 0.0008926700000000, -0.0002826700000000, 0.0016094700000000 ] - [ 0.0022242200000000, 0.0039062500000000, 0.0057661300000000 ]- atom: 69 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ 0.0012146600000000, 0.0000841900000000, 0.0079130600000000 ] - [ -0.0003114700000000, -0.0070687200000000, 0.0130896800000000 ] - [ -0.0000762900000000, -0.0005911000000000, 0.0001394700000000 ] - [ 0.0008587600000000, 0.0031583900000000, -0.0026239600000000 ] - [ 0.0014584300000000, 0.0030041300000000, 0.0013515700000000 ] - [ -0.0032557400000000, -0.0135129700000000, -0.0049983000000000 ] - [ 0.0009301500000000, -0.0021839300000000, 0.0003835100000000 ] - [ -0.0008775300000000, -0.0002547500000000, -0.0002915400000000 ] - [ -0.0073878400000000, -0.0009573200000000, 0.0006181100000000 ] - [ 0.0009295300000000, -0.0000219600000000, 0.0006288900000000 ] - [ 0.0094765400000000, 0.0166081300000000, 0.0010547800000000 ] - [ 0.0085515700000000, 0.0057495100000000, -0.0012174900000000 ] - [ -0.0148964200000000, 0.0030030800000000, -0.0044568300000000 ] - [ -0.0014364700000000, -0.0001579200000000, -0.0015964900000000 ] - [ -0.0025135800000000, -0.0003972400000000, -0.0010259500000000 ] - [ -0.0057984300000000, -0.0005792100000000, -0.0025622500000000 ] - [ -0.0040905400000000, -0.0010579700000000, 0.0001508500000000 ] - [ -0.0005742600000000, -0.0011073700000000, 0.0023790400000000 ] - [ 0.0000571200000000, 0.0005240100000000, -0.0002474000000000 ] - [ -0.0137819900000000, 0.0018672500000000, -0.0160450500000000 ] - [ 0.0114465900000000, 0.0024567400000000, -0.0134338300000000 ] - [ 0.0001022300000000, 0.0012500700000000, -0.0000696500000000 ] - [ -0.0016232800000000, 0.0009596000000000, 0.0003967800000000 ] - [ -0.0126984200000000, 0.0115656600000000, 0.0102544100000000 ] - [ 0.0000623900000000, 0.0001218900000000, 0.0008885700000000 ] - [ -0.0141069800000000, 0.0018860300000000, -0.0061301800000000 ] - [ 0.0001209700000000, 0.0000242200000000, 0.0003266300000000 ] - [ 0.0011008000000000, -0.0003925400000000, -0.0002025900000000 ] - [ 0.0044367100000000, -0.0017947800000000, -0.0024936300000000 ] - [ 0.0063661600000000, 0.0011818200000000, 0.0010719600000000 ] - [ 0.0010343500000000, -0.0005282500000000, 0.0004843300000000 ] - [ 0.0008968100000000, 0.0021368800000000, 0.0004519000000000 ] - [ -0.0017399700000000, -0.0018557200000000, 0.0008320300000000 ] - [ 0.0001910500000000, -0.0012438100000000, 0.0014844100000000 ] - [ 0.0003210600000000, -0.0005687300000000, -0.0000591200000000 ] - [ 0.0007103600000000, 0.0005423600000000, -0.0064489600000000 ] - [ 0.0002883500000000, 0.0006376200000000, -0.0002427700000000 ] - [ -0.0011652200000000, 0.0000616500000000, -0.0011570500000000 ] - [ -0.0010400000000000, -0.0020841100000000, 0.0008098600000000 ] - [ -0.0050978500000000, -0.0029803200000000, 0.0000070100000000 ] - [ -0.0080714800000000, 0.0010086500000000, 0.0021501800000000 ] - [ -0.0003559300000000, -0.0001957500000000, 0.0004413900000000 ] - [ -0.0003480100000000, -0.0037156300000000, -0.0007456900000000 ] - [ -0.0048715000000000, -0.0050355300000000, -0.0024888400000000 ] - [ -0.0013398500000000, 0.0001185300000000, -0.0070958200000000 ] - [ -0.0003309200000000, -0.0003692200000000, 0.0002316800000000 ] - [ -0.0024603400000000, -0.0024422800000000, 0.0020651800000000 ] - [ -0.0047950200000000, -0.0011904900000000, -0.0010866200000000 ] - [ 0.0002097000000000, 0.0001811200000000, 0.0046565700000000 ] - [ 0.0045260900000000, 0.0024712800000000, 0.0018535400000000 ] - [ 0.0005929300000000, -0.0006871600000000, 0.0008902800000000 ] - [ 0.0060792900000000, -0.0040822000000000, -0.0006283100000000 ] - [ 0.0026161800000000, 0.0010378700000000, -0.0016088600000000 ] - [ -0.0003131000000000, 0.0003943900000000, -0.0004843300000000 ] - [ -0.0008090100000000, -0.0000432600000000, -0.0003005400000000 ] - [ -0.0085166000000000, 0.0006505600000000, -0.0068476500000000 ] - [ 0.0002273400000000, -0.0027998500000000, 0.0054676700000000 ] - [ 0.0072964400000000, 0.0016649600000000, 0.0022710000000000 ] - [ 0.0019794900000000, 0.0042973800000000, -0.0034420900000000 ] - [ 0.0011820700000000, 0.0003230600000000, 0.0001741700000000 ] - [ 0.0020141900000000, 0.0004986000000000, -0.0036591200000000 ] - [ -0.0003059500000000, -0.0001273400000000, -0.0001855300000000 ] - [ -0.0080968400000000, -0.0040450300000000, -0.0020240700000000 ] - [ -0.0043613700000000, 0.0037828000000000, -0.0008404400000000 ] - [ 0.0043182600000000, -0.0023920900000000, 0.0019860900000000 ] - [ 0.0007234100000000, 0.0009328300000000, 0.0007349400000000 ] - [ 0.0004938500000000, -0.0003459400000000, 0.0005414800000000 ] - [ 0.0003640200000000, -0.0003528500000000, -0.0008403100000000 ] - [ 0.0661065000000000, -0.0063035100000000, 0.0318284100000000 ] - [ 0.0009751700000000, 0.0003851900000000, -0.0001533600000000 ] - [ 0.0003399600000000, 0.0015806000000000, 0.0010908500000000 ] - [ 0.0013239900000000, 0.0000398700000000, 0.0035579800000000 ] - [ -0.0026040900000000, 0.0016984000000000, 0.0004764000000000 ] - [ -0.0087254000000000, -0.0020651700000000, -0.0000437000000000 ] - [ -0.0002462400000000, 0.0009063500000000, -0.0013622500000000 ] - [ -0.0028995500000000, -0.0032636600000000, -0.0059941200000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002075300000000, -0.0065201700000000, 0.0024200400000000 ] - [ 0.0014371800000000, -0.0026769800000000, -0.0034478800000000 ] - [ 0.0002720000000000, 0.0033055200000000, 0.0004000000000000 ] - [ -0.0023185700000000, -0.0011627500000000, -0.0052130900000000 ] - [ -0.0083878500000000, 0.0133376600000000, -0.0162710200000000 ] - [ 0.0068181500000000, 0.0011192100000000, 0.0056877700000000 ] - [ 0.0104864500000000, 0.0205649700000000, 0.0035260400000000 ] - [ -0.0012149600000000, 0.0032112400000000, -0.0001749600000000 ] - [ -0.0003573800000000, -0.0064431300000000, 0.0002196500000000 ] - [ 0.0007018300000000, 0.0023716900000000, 0.0000041800000000 ] - [ -0.0164690600000000, 0.0177388800000000, -0.0100882500000000 ] - [ -0.0040141200000000, 0.0200447200000000, 0.0139885000000000 ] - [ -0.0033370900000000, -0.0038527500000000, -0.0027916600000000 ] - [ -0.0008340500000000, 0.0025658900000000, -0.0016010000000000 ] - [ 0.0016951600000000, 0.0065796600000000, -0.0001506700000000 ] - [ 0.0001133900000000, -0.0038087400000000, -0.0003101900000000 ] - [ -0.0001333700000000, 0.0001039200000000, -0.0002874300000000 ] - [ 0.0002654600000000, 0.0027888100000000, 0.0003929500000000 ] - [ 0.0000615700000000, 0.0108571400000000, 0.0010474100000000 ] - [ -0.0016072400000000, -0.0164925700000000, -0.0076043300000000 ] - [ -0.0017343300000000, -0.0061961900000000, -0.0074076200000000 ] - [ 0.0008528700000000, 0.0026090300000000, 0.0006523100000000 ] - [ -0.0025310900000000, 0.0043336800000000, -0.0003334600000000 ] - [ -0.0129183600000000, -0.0110936600000000, 0.0033007600000000 ] - [ -0.0005312600000000, -0.0023604500000000, -0.0008574600000000 ] - [ -0.0015225300000000, 0.0079567700000000, -0.0013640700000000 ] - [ -0.0003358600000000, -0.0016301100000000, 0.0002744000000000 ] - [ -0.0001382400000000, -0.0021083300000000, -0.0002256000000000 ] - [ 0.0031471200000000, 0.0026738900000000, -0.0007372800000000 ] - [ 0.0009290800000000, 0.0027976200000000, -0.0004554400000000 ] - [ 0.0011422900000000, -0.0022768900000000, 0.0005501600000000 ] - [ -0.0063272200000000, -0.0042648400000000, -0.0023188700000000 ] - [ 0.0019835300000000, 0.0023475000000000, 0.0056729200000000 ] - [ 0.0001677700000000, -0.0011317700000000, 0.0014925800000000 ] - [ -0.0000785100000000, -0.0038973300000000, -0.0006048400000000 ] - [ -0.0007676800000000, 0.0086238400000000, 0.0007976500000000 ] - [ 0.0001910400000000, -0.0007565600000000, -0.0006307600000000 ] - [ 0.0007329700000000, 0.0018287800000000, -0.0021759000000000 ] - [ 0.0028446400000000, -0.0091529000000000, -0.0002255700000000 ] - [ 0.0027639800000000, 0.0083042400000000, 0.0030470700000000 ] - [ -0.0020307800000000, 0.0093115300000000, -0.0013939700000000 ] - [ -0.0010654500000000, -0.0019370300000000, 0.0004459800000000 ] - [ 0.0054929500000000, -0.0060603000000000, 0.0006127000000000 ] - [ 0.0066738400000000, 0.0013656900000000, -0.0050359700000000 ] - [ 0.0003716900000000, 0.0026248400000000, 0.0007529400000000 ] - [ -0.0002905200000000, -0.0021739600000000, 0.0006028200000000 ] - [ 0.0022197700000000, -0.0021404300000000, 0.0064957700000000 ] - [ 0.0042344400000000, 0.0153389800000000, -0.0009980100000000 ] - [ 0.0010568800000000, 0.0026907600000000, 0.0008298600000000 ] - [ -0.0028980700000000, 0.0010776800000000, -0.0012125600000000 ] - [ 0.0003432200000000, -0.0019644300000000, 0.0014326800000000 ] - [ 0.0043444200000000, 0.0017924700000000, 0.0006444700000000 ] - [ -0.0009820200000000, 0.0030898400000000, 0.0001137200000000 ] - [ -0.0001377200000000, -0.0027513900000000, -0.0003113800000000 ] - [ -0.0015546300000000, -0.0128638100000000, 0.0011239700000000 ] - [ 0.0028835500000000, 0.0126715400000000, 0.0062919400000000 ] - [ 0.0005399400000000, 0.0033754700000000, 0.0022405400000000 ] - [ 0.0006085800000000, 0.0051714300000000, 0.0017705200000000 ] - [ 0.0000150800000000, 0.0007562600000000, 0.0000400600000000 ] - [ -0.0004901200000000, -0.0018112400000000, 0.0005156800000000 ] - [ 0.0019614000000000, 0.0034923700000000, -0.0012086000000000 ] - [ 0.0004979800000000, -0.0020099200000000, 0.0000194600000000 ] - [ 0.0001208700000000, 0.0170480600000000, 0.0004192400000000 ] - [ -0.0030387500000000, -0.0025048000000000, -0.0036239900000000 ] - [ 0.0003883800000000, 0.0007756000000000, -0.0000479300000000 ] - [ -0.0002929900000000, -0.0010093200000000, 0.0001321500000000 ] - [ 0.0007546500000000, -0.0047505900000000, 0.0012778700000000 ] - [ 0.0045452900000000, -0.0086932700000000, 0.0006314500000000 ] - [ 0.0063076000000000, -0.0994497400000000, 0.0043500200000000 ] - [ 0.0004356100000000, 0.0069334800000000, -0.0009770400000000 ] - [ -0.0015286000000000, 0.0025392000000000, 0.0020994300000000 ] - [ -0.0000195900000000, -0.0013881900000000, 0.0020911500000000 ] - [ -0.0016634100000000, 0.0025906900000000, -0.0000760900000000 ] - [ 0.0002715200000000, -0.0017651500000000, -0.0005103200000000 ] - [ -0.0009164000000000, 0.0030096200000000, -0.0007828700000000 ] - [ 0.0015860800000000, -0.0026204500000000, 0.0030472900000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004640000000000, 0.0056995200000000, -0.0028791600000000 ] - [ -0.0014048500000000, 0.0016629100000000, 0.0040222300000000 ] - [ -0.0003213800000000, -0.0042399200000000, -0.0009396900000000 ] - [ 0.0022562400000000, 0.0020656100000000, 0.0046417100000000 ] - [ 0.0084689200000000, -0.0125105200000000, 0.0169357700000000 ] - [ -0.0053139800000000, -0.0002862000000000, -0.0053011300000000 ] - [ -0.0119699700000000, -0.0196697400000000, -0.0039266200000000 ] - [ -0.0003235400000000, -0.0039150100000000, -0.0002456500000000 ] - [ 0.0019046600000000, 0.0057414700000000, 0.0001850300000000 ] - [ -0.0004252200000000, -0.0030707300000000, 0.0004304300000000 ] - [ 0.0164871600000000, -0.0168901100000000, 0.0103739800000000 ] - [ 0.0038057200000000, -0.0195135900000000, -0.0146283300000000 ] - [ 0.0040706200000000, 0.0034461000000000, 0.0039469500000000 ] - [ 0.0000250400000000, -0.0030413100000000, 0.0004756600000000 ] - [ -0.0024716600000000, -0.0060846200000000, -0.0009635000000000 ] - [ 0.0006952300000000, 0.0043006400000000, 0.0014216000000000 ] - [ 0.0001872200000000, 0.0000806900000000, 0.0006518900000000 ] - [ -0.0003287500000000, -0.0026415800000000, -0.0007336600000000 ] - [ -0.0001065700000000, -0.0110046600000000, -0.0014008800000000 ] - [ 0.0017294400000000, 0.0162482400000000, 0.0079968000000000 ] - [ 0.0006734600000000, 0.0069173500000000, 0.0062847200000000 ] - [ 0.0001937300000000, -0.0020262400000000, 0.0004052700000000 ] - [ 0.0035536500000000, -0.0049183700000000, 0.0013727500000000 ] - [ 0.0118737300000000, 0.0106008000000000, -0.0043402400000000 ] - [ -0.0004792800000000, 0.0027970000000000, 0.0012091000000000 ] - [ 0.0022400500000000, -0.0074981300000000, 0.0013820900000000 ] - [ -0.0003536900000000, 0.0020888000000000, -0.0002841100000000 ] - [ -0.0005631300000000, 0.0016548400000000, 0.0002145200000000 ] - [ -0.0024615700000000, -0.0031485400000000, 0.0007524800000000 ] - [ -0.0021103400000000, -0.0033301000000000, -0.0002875300000000 ] - [ 0.0000609300000000, 0.0017389200000000, 0.0001924100000000 ] - [ 0.0074669300000000, 0.0047803500000000, 0.0030355000000000 ] - [ -0.0013667000000000, -0.0023111900000000, -0.0057130600000000 ] - [ -0.0007947100000000, 0.0012382200000000, -0.0014926500000000 ] - [ -0.0005455500000000, 0.0037973200000000, 0.0005909900000000 ] - [ 0.0014189400000000, -0.0086964600000000, -0.0008229400000000 ] - [ -0.0001949200000000, 0.0019865900000000, -0.0000405100000000 ] - [ -0.0007143500000000, -0.0005489700000000, 0.0028270600000000 ] - [ -0.0028455800000000, 0.0079125600000000, 0.0009222200000000 ] - [ -0.0029617100000000, -0.0093128800000000, -0.0037860100000000 ] - [ 0.0022550100000000, -0.0089815800000000, 0.0008818400000000 ] - [ 0.0008394400000000, 0.0022597500000000, 0.0000846400000000 ] - [ -0.0056711700000000, 0.0057209700000000, -0.0000692200000000 ] - [ -0.0064221600000000, -0.0019043400000000, 0.0044267300000000 ] - [ -0.0000625500000000, -0.0027941400000000, -0.0018172500000000 ] - [ -0.0000216500000000, 0.0019823200000000, 0.0004626900000000 ] - [ -0.0025006100000000, 0.0023313300000000, -0.0053809100000000 ] - [ -0.0039319900000000, -0.0166313800000000, 0.0001985200000000 ] - [ -0.0000395600000000, -0.0022579100000000, -0.0011526300000000 ] - [ 0.0016846400000000, -0.0005743900000000, 0.0004687600000000 ] - [ -0.0013429500000000, 0.0015271900000000, -0.0010600900000000 ] - [ -0.0033496500000000, -0.0022727400000000, -0.0010233900000000 ] - [ 0.0010741900000000, -0.0031131800000000, -0.0003851600000000 ] - [ 0.0000412700000000, 0.0027538200000000, 0.0005805900000000 ] - [ 0.0014635800000000, 0.0128429100000000, -0.0008457000000000 ] - [ -0.0028823500000000, -0.0126700400000000, -0.0067010800000000 ] - [ -0.0011747000000000, -0.0036205900000000, -0.0014409200000000 ] - [ -0.0007172300000000, -0.0056112400000000, -0.0026724600000000 ] - [ 0.0006385300000000, -0.0004327100000000, -0.0008503600000000 ] - [ -0.0001455700000000, 0.0020799500000000, 0.0002772200000000 ] - [ -0.0021033400000000, -0.0030405100000000, 0.0011295700000000 ] - [ -0.0003617400000000, 0.0024276700000000, 0.0000609400000000 ] - [ 0.0001600000000000, -0.0158806300000000, -0.0002962100000000 ] - [ 0.0029418900000000, 0.0020405900000000, 0.0035835400000000 ] - [ -0.0004732800000000, -0.0003513900000000, -0.0008585800000000 ] - [ 0.0003972600000000, 0.0014726600000000, 0.0007769000000000 ] - [ -0.0006675000000000, 0.0042897300000000, -0.0003657000000000 ] - [ -0.0039003900000000, 0.0084236600000000, -0.0014464000000000 ] - [ -0.0063504700000000, 0.0992852200000000, -0.0036319600000000 ] - [ -0.0002532600000000, -0.0068434500000000, 0.0004370900000000 ] - [ 0.0017089300000000, -0.0026302200000000, -0.0026073900000000 ] - [ -0.0001709000000000, 0.0013413900000000, -0.0015696500000000 ] - [ 0.0010114100000000, -0.0031933200000000, -0.0001838900000000 ] - [ 0.0003943600000000, 0.0011014000000000, 0.0007472100000000 ] - [ 0.0015825700000000, -0.0023657800000000, 0.0010425300000000 ] - [ -0.0022402900000000, 0.0031899300000000, -0.0032852600000000 ]- atom: 69 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ -0.0094395300000000, 0.0094399200000000, 0.0185233100000000 ] - [ -0.0028346200000000, -0.0067630500000000, 0.0157333000000000 ] - [ 0.0000579700000000, -0.0014191600000000, -0.0011411500000000 ] - [ 0.0004218100000000, -0.0014124100000000, 0.0024124400000000 ] - [ 0.0011652200000000, -0.0054683500000000, -0.0019641200000000 ] - [ 0.0052568900000000, 0.0087985900000000, 0.0030713600000000 ] - [ -0.0008939900000000, 0.0005120600000000, -0.0009436200000000 ] - [ -0.0005604800000000, 0.0000406300000000, 0.0001329500000000 ] - [ -0.0055224300000000, -0.0017643400000000, 0.0003277000000000 ] - [ 0.0002025800000000, -0.0007635500000000, 0.0008213600000000 ] - [ 0.0019079500000000, -0.0021431700000000, -0.0040343000000000 ] - [ 0.0037184800000000, 0.0125868300000000, -0.0105861300000000 ] - [ 0.0058698100000000, -0.0048890600000000, -0.0076217600000000 ] - [ -0.0000873900000000, -0.0000137500000000, 0.0002336100000000 ] - [ -0.0004236500000000, 0.0004407700000000, -0.0008369500000000 ] - [ 0.0000085600000000, -0.0021414500000000, 0.0069176000000000 ] - [ -0.0011040900000000, -0.0035502300000000, 0.0000229300000000 ] - [ 0.0003618300000000, 0.0012857600000000, 0.0058416000000000 ] - [ -0.0000775300000000, -0.0000113300000000, -0.0026940300000000 ] - [ 0.0088059200000000, -0.0073703200000000, 0.0010558800000000 ] - [ 0.0145635800000000, -0.0093526600000000, 0.0161736200000000 ] - [ 0.0004346900000000, 0.0002380600000000, 0.0009066400000000 ] - [ 0.0004905400000000, -0.0004048200000000, -0.0000336700000000 ] - [ -0.0182660700000000, 0.0090079000000000, 0.0004474100000000 ] - [ -0.0005733200000000, 0.0004164700000000, 0.0001942400000000 ] - [ -0.0016753400000000, 0.0010529300000000, 0.0085593800000000 ] - [ -0.0005436700000000, 0.0001852600000000, -0.0005347500000000 ] - [ -0.0001713300000000, -0.0001939300000000, 0.0006454700000000 ] - [ 0.0044010700000000, -0.0010771000000000, -0.0033791900000000 ] - [ -0.0000255900000000, -0.0001783000000000, 0.0020660300000000 ] - [ 0.0003975900000000, -0.0005309600000000, -0.0000993000000000 ] - [ 0.0004659600000000, -0.0000531400000000, 0.0012480600000000 ] - [ -0.0010963500000000, 0.0050933400000000, -0.0003401100000000 ] - [ -0.0001593000000000, 0.0003187300000000, -0.0015258700000000 ] - [ -0.0004327200000000, 0.0000981300000000, 0.0007485600000000 ] - [ 0.0038494700000000, 0.0005662200000000, -0.0024646400000000 ] - [ -0.0001376800000000, 0.0017304200000000, -0.0014648400000000 ] - [ -0.0002030400000000, -0.0049063900000000, -0.0047632600000000 ] - [ -0.0000467500000000, -0.0034604300000000, 0.0033321400000000 ] - [ -0.0034986500000000, 0.0022723300000000, 0.0040561900000000 ] - [ -0.0026493500000000, -0.0016292400000000, 0.0072783600000000 ] - [ 0.0000948200000000, 0.0002635400000000, -0.0002920200000000 ] - [ -0.0003212800000000, 0.0002285000000000, 0.0013447400000000 ] - [ 0.0026099600000000, -0.0076323900000000, 0.0005010600000000 ] - [ 0.0019721700000000, -0.0009690700000000, -0.0129734600000000 ] - [ -0.0000450700000000, -0.0001097600000000, 0.0005787200000000 ] - [ -0.0010597900000000, 0.0009222600000000, 0.0008501300000000 ] - [ -0.0013913400000000, -0.0026441200000000, 0.0083403100000000 ] - [ -0.0029345000000000, 0.0014742300000000, -0.0084102800000000 ] - [ -0.0037745100000000, -0.0009716200000000, -0.0032716100000000 ] - [ -0.0004129000000000, 0.0002441100000000, 0.0000002200000000 ] - [ 0.0029023500000000, -0.0008196800000000, 0.0067346100000000 ] - [ 0.0027711300000000, 0.0025722800000000, -0.0018026400000000 ] - [ -0.0000627300000000, -0.0008988500000000, -0.0011547100000000 ] - [ 0.0001022100000000, -0.0004388300000000, 0.0006418900000000 ] - [ 0.0042405900000000, 0.0028442500000000, 0.0109295700000000 ] - [ -0.0014236700000000, 0.0020115600000000, -0.0013007200000000 ] - [ -0.0017473200000000, 0.0004864400000000, -0.0015754600000000 ] - [ 0.0014902800000000, 0.0039791700000000, -0.0049641700000000 ] - [ -0.0000445900000000, 0.0013441800000000, 0.0014050100000000 ] - [ 0.0047603500000000, -0.0012493600000000, -0.0028559200000000 ] - [ 0.0001317800000000, 0.0001761100000000, -0.0005698600000000 ] - [ -0.0006792800000000, 0.0000613500000000, 0.0040905900000000 ] - [ -0.0004298700000000, -0.0040248000000000, 0.0011744600000000 ] - [ -0.0008766200000000, 0.0021942900000000, -0.0000342900000000 ] - [ -0.0002708800000000, -0.0005628400000000, -0.0010235300000000 ] - [ 0.0001472900000000, -0.0005949400000000, 0.0011050400000000 ] - [ -0.0003333200000000, 0.0017758900000000, 0.0010066700000000 ] - [ -0.0048061000000000, 0.0016681000000000, -0.0654787900000000 ] - [ 0.0003216700000000, 0.0008208400000000, -0.0002859700000000 ] - [ -0.0010767100000000, 0.0027582000000000, -0.0002387100000000 ] - [ -0.0026462400000000, -0.0017347300000000, 0.0097656500000000 ] - [ -0.0013059200000000, 0.0012971700000000, -0.0010649900000000 ] - [ -0.0023311100000000, -0.0023369000000000, -0.0027113100000000 ] - [ 0.0011375700000000, -0.0005370700000000, 0.0017963500000000 ] - [ 0.0033345300000000, 0.0038152800000000, 0.0034210000000000 ]- atom: 69 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ 0.0091035600000000, -0.0100759800000000, -0.0188176500000000 ] - [ 0.0029727000000000, 0.0058594300000000, -0.0151906100000000 ] - [ -0.0000971400000000, 0.0004636900000000, 0.0005828400000000 ] - [ -0.0004693800000000, 0.0023718200000000, -0.0029389800000000 ] - [ -0.0011225300000000, 0.0064117800000000, 0.0024295500000000 ] - [ -0.0037280100000000, -0.0080582500000000, -0.0026377100000000 ] - [ -0.0006949600000000, 0.0001154800000000, 0.0005002400000000 ] - [ -0.0009641600000000, -0.0007327500000000, -0.0005446700000000 ] - [ 0.0069828800000000, 0.0010472900000000, 0.0000639900000000 ] - [ 0.0000769300000000, 0.0000410900000000, -0.0003929300000000 ] - [ -0.0015918400000000, 0.0027309700000000, 0.0045261100000000 ] - [ -0.0040519600000000, -0.0118928800000000, 0.0102359100000000 ] - [ -0.0051122100000000, 0.0044234500000000, 0.0087401600000000 ] - [ -0.0007120800000000, -0.0004522700000000, -0.0013403000000000 ] - [ -0.0003979400000000, 0.0000138100000000, -0.0002901600000000 ] - [ 0.0008222200000000, 0.0026136700000000, -0.0057669400000000 ] - [ 0.0011432600000000, 0.0036680700000000, 0.0003222500000000 ] - [ -0.0004036000000000, -0.0010935400000000, -0.0061735200000000 ] - [ 0.0000049200000000, -0.0001590000000000, 0.0023425500000000 ] - [ -0.0087227300000000, 0.0072442000000000, -0.0005836800000000 ] - [ -0.0154053300000000, 0.0098348800000000, -0.0171167500000000 ] - [ 0.0006022400000000, 0.0003506300000000, 0.0001388000000000 ] - [ 0.0005693900000000, -0.0001926400000000, 0.0010872600000000 ] - [ 0.0173611700000000, -0.0096755600000000, -0.0014903400000000 ] - [ -0.0004218500000000, 0.0000236500000000, 0.0001804900000000 ] - [ 0.0024171900000000, -0.0006195400000000, -0.0084673400000000 ] - [ -0.0001652300000000, 0.0002507600000000, 0.0005050200000000 ] - [ -0.0005312100000000, -0.0002437300000000, -0.0006668600000000 ] - [ -0.0037221400000000, 0.0006460700000000, 0.0034013000000000 ] - [ -0.0011623400000000, -0.0003365700000000, -0.0028060400000000 ] - [ 0.0008148500000000, 0.0000166800000000, 0.0008510400000000 ] - [ 0.0007873900000000, 0.0005797600000000, -0.0004763300000000 ] - [ 0.0017004700000000, -0.0049529300000000, 0.0003696200000000 ] - [ -0.0004673700000000, -0.0002230700000000, 0.0015143700000000 ] - [ -0.0002023700000000, -0.0001869000000000, -0.0007480000000000 ] - [ -0.0029393500000000, -0.0006170500000000, 0.0022293500000000 ] - [ 0.0001324800000000, -0.0004685400000000, 0.0007926000000000 ] - [ 0.0001977200000000, 0.0060824300000000, 0.0054082200000000 ] - [ 0.0000641800000000, 0.0022320900000000, -0.0026758900000000 ] - [ 0.0034640100000000, -0.0034972700000000, -0.0047826500000000 ] - [ 0.0026475000000000, 0.0018427300000000, -0.0065734200000000 ] - [ -0.0003208000000000, 0.0000712300000000, 0.0008062400000000 ] - [ 0.0000648100000000, -0.0005269700000000, -0.0008210600000000 ] - [ -0.0022677000000000, 0.0071855800000000, -0.0012272000000000 ] - [ -0.0016891700000000, 0.0007679700000000, 0.0119114300000000 ] - [ -0.0002724000000000, -0.0000796600000000, 0.0004973300000000 ] - [ 0.0007514200000000, -0.0007294400000000, 0.0001775000000000 ] - [ 0.0017353500000000, 0.0029125500000000, -0.0094491700000000 ] - [ 0.0039084600000000, -0.0010239300000000, 0.0080206400000000 ] - [ 0.0025295400000000, 0.0014772900000000, 0.0025053800000000 ] - [ -0.0005960300000000, -0.0006774000000000, 0.0003540300000000 ] - [ -0.0019054200000000, 0.0003942800000000, -0.0071241800000000 ] - [ -0.0026235700000000, -0.0025481500000000, 0.0015376900000000 ] - [ -0.0000487200000000, 0.0008763800000000, 0.0014144500000000 ] - [ -0.0002049500000000, 0.0004878400000000, -0.0003801300000000 ] - [ -0.0043839100000000, -0.0030082700000000, -0.0114278000000000 ] - [ 0.0007878900000000, -0.0022868800000000, 0.0020736000000000 ] - [ 0.0016236800000000, -0.0009602100000000, 0.0006394200000000 ] - [ -0.0008588000000000, -0.0037246200000000, 0.0041489700000000 ] - [ -0.0006021600000000, -0.0010594000000000, -0.0005888300000000 ] - [ -0.0048421200000000, 0.0016884100000000, 0.0027568900000000 ] - [ 0.0000124600000000, 0.0002838000000000, 0.0006577800000000 ] - [ 0.0008421100000000, -0.0005691100000000, -0.0040086800000000 ] - [ 0.0002977500000000, 0.0035634100000000, -0.0012735900000000 ] - [ 0.0007982800000000, -0.0017363100000000, -0.0008793300000000 ] - [ 0.0003506600000000, 0.0010041000000000, 0.0019332700000000 ] - [ -0.0000445100000000, 0.0001465500000000, -0.0001907500000000 ] - [ 0.0009890100000000, -0.0020472600000000, -0.0017943100000000 ] - [ 0.0043830500000000, -0.0010857700000000, 0.0651911900000000 ] - [ -0.0001270900000000, -0.0007460600000000, -0.0002274800000000 ] - [ 0.0012609700000000, -0.0028103300000000, -0.0003084200000000 ] - [ 0.0024574000000000, 0.0016092900000000, -0.0092203100000000 ] - [ 0.0006517400000000, -0.0019339500000000, 0.0008189400000000 ] - [ 0.0030131600000000, 0.0017181100000000, 0.0029666600000000 ] - [ -0.0004795400000000, 0.0011565800000000, -0.0015463100000000 ] - [ -0.0039702100000000, -0.0031756700000000, -0.0036847800000000 ]- atom: 73 displacement: [ 0.0099999960435992, 0.0000000000000000, 0.0000088953921165 ] forces: - [ 0.0004582700000000, -0.0007621800000000, 0.0004918200000000 ] - [ -0.0002236200000000, -0.0015645000000000, 0.0016387500000000 ] - [ 0.0097912700000000, -0.0068311600000000, 0.0181366400000000 ] - [ 0.0003734300000000, 0.0005547100000000, -0.0002181300000000 ] - [ 0.0021981800000000, -0.0023208200000000, -0.0025961400000000 ] - [ 0.0128004500000000, 0.0037283700000000, 0.0017447900000000 ] - [ -0.0003456900000000, 0.0032783100000000, -0.0005809200000000 ] - [ -0.0031559000000000, 0.0038370900000000, 0.0030572200000000 ] - [ -0.0004651300000000, 0.0015301400000000, -0.0003252100000000 ] - [ 0.0031362300000000, -0.0004776900000000, 0.0055391800000000 ] - [ 0.0026176100000000, -0.0005980700000000, -0.0001371000000000 ] - [ 0.0162475500000000, -0.0078405300000000, 0.0015094800000000 ] - [ -0.0016469100000000, -0.0018906400000000, -0.0062248600000000 ] - [ -0.0031215200000000, -0.0016070500000000, -0.0044826700000000 ] - [ -0.0058199000000000, 0.0055368400000000, -0.0056603800000000 ] - [ -0.0103119700000000, 0.0065749700000000, -0.0015882300000000 ] - [ -0.0042577000000000, 0.0063793200000000, 0.0086676500000000 ] - [ -0.0008476200000000, 0.0000420900000000, 0.0000746800000000 ] - [ 0.0096927500000000, 0.0121320000000000, -0.0127346900000000 ] - [ 0.0000788400000000, 0.0017285900000000, 0.0000001200000000 ] - [ -0.0007825700000000, -0.0007852800000000, -0.0019586900000000 ] - [ 0.0010987100000000, 0.0000793700000000, -0.0015791000000000 ] - [ -0.0015787600000000, -0.0139857800000000, 0.0013992500000000 ] - [ 0.0000507900000000, -0.0149255200000000, 0.0021713400000000 ] - [ 0.0009800500000000, -0.0000397500000000, 0.0038267800000000 ] - [ 0.0000036800000000, 0.0008579500000000, 0.0014669600000000 ] - [ -0.0011622100000000, 0.0016030700000000, 0.0021379400000000 ] - [ 0.0038617800000000, 0.0010711200000000, -0.0012977300000000 ] - [ 0.0086070200000000, -0.0016292600000000, -0.0001000800000000 ] - [ 0.0011969200000000, 0.0005107700000000, 0.0009873900000000 ] - [ 0.0069258400000000, -0.0013865000000000, 0.0009820000000000 ] - [ 0.0011299200000000, -0.0016166800000000, 0.0013626400000000 ] - [ 0.0007930900000000, 0.0014755500000000, 0.0015796300000000 ] - [ -0.0003564400000000, 0.0002303300000000, 0.0004122900000000 ] - [ 0.0090264800000000, 0.0008668100000000, 0.0017497000000000 ] - [ 0.0004743400000000, 0.0024491000000000, -0.0009802900000000 ] - [ -0.0008783100000000, 0.0007756500000000, -0.0039175000000000 ] - [ -0.0000537900000000, 0.0008158700000000, 0.0001775400000000 ] - [ -0.0099366100000000, -0.0013274200000000, 0.0014699100000000 ] - [ -0.0005397700000000, -0.0006071600000000, -0.0005240000000000 ] - [ -0.0002271600000000, 0.0005999400000000, -0.0000672700000000 ] - [ -0.0005440100000000, 0.0003649100000000, -0.0006357600000000 ] - [ -0.0028881200000000, 0.0035134500000000, 0.0000163100000000 ] - [ -0.0039264400000000, 0.0045475700000000, -0.0009328300000000 ] - [ -0.0000380100000000, 0.0004025200000000, -0.0014241900000000 ] - [ -0.0029773000000000, 0.0020181800000000, -0.0070796300000000 ] - [ -0.0008818900000000, 0.0001308400000000, 0.0005232100000000 ] - [ -0.0031466200000000, 0.0021986200000000, 0.0011798300000000 ] - [ 0.0025944000000000, -0.0003358500000000, 0.0013277600000000 ] - [ -0.0017109600000000, -0.0053447900000000, 0.0030392000000000 ] - [ 0.0011419300000000, 0.0025101000000000, 0.0018913700000000 ] - [ 0.0068211500000000, -0.0022958200000000, 0.0010230700000000 ] - [ -0.0000585800000000, -0.0027917600000000, -0.0017683900000000 ] - [ 0.0004781100000000, -0.0004950200000000, -0.0001979000000000 ] - [ -0.0018866400000000, -0.0044746200000000, 0.0013546200000000 ] - [ -0.0026225000000000, -0.0025199200000000, -0.0016263300000000 ] - [ -0.0004072100000000, -0.0006154500000000, 0.0007884900000000 ] - [ 0.0017603400000000, -0.0017684300000000, -0.0004889500000000 ] - [ 0.0010019200000000, 0.0007028500000000, -0.0008201400000000 ] - [ 0.0085016100000000, -0.0011761300000000, 0.0005264600000000 ] - [ -0.0003553300000000, -0.0000181100000000, -0.0002254700000000 ] - [ -0.0019219600000000, -0.0012156100000000, -0.0037526900000000 ] - [ -0.0016376800000000, -0.0011065200000000, -0.0004210900000000 ] - [ -0.0097992400000000, 0.0018527700000000, -0.0026534600000000 ] - [ 0.0033553300000000, -0.0016306600000000, 0.0010528100000000 ] - [ 0.0009729200000000, 0.0004526300000000, 0.0012764300000000 ] - [ 0.0099163100000000, 0.0031871300000000, -0.0021539900000000 ] - [ -0.0012958700000000, 0.0010717300000000, 0.0039431100000000 ] - [ 0.0021802000000000, -0.0012864700000000, 0.0001166400000000 ] - [ 0.0091615200000000, 0.0000781800000000, 0.0004489300000000 ] - [ 0.0006673500000000, -0.0012941600000000, 0.0008369100000000 ] - [ 0.0024818300000000, -0.0019456700000000, 0.0052039400000000 ] - [ -0.0577682200000000, 0.0125757200000000, -0.0090501200000000 ] - [ -0.0013714300000000, -0.0010290300000000, 0.0004568300000000 ] - [ -0.0009564200000000, -0.0010553400000000, -0.0062822100000000 ] - [ -0.0006721100000000, 0.0003301700000000, -0.0011035200000000 ]- atom: 73 displacement: [ -0.0099999960435992, 0.0000000000000000, -0.0000088953921165 ] forces: - [ -0.0007389400000000, 0.0000512800000000, -0.0009183300000000 ] - [ 0.0002734300000000, 0.0006127400000000, -0.0010898900000000 ] - [ -0.0098065600000000, 0.0058599500000000, -0.0185255700000000 ] - [ -0.0004181900000000, 0.0003887500000000, -0.0003313100000000 ] - [ -0.0021522700000000, 0.0032812100000000, 0.0031923300000000 ] - [ -0.0112704100000000, -0.0029422200000000, -0.0013942900000000 ] - [ -0.0011683300000000, -0.0025954400000000, 0.0001723600000000 ] - [ 0.0017214100000000, -0.0045505700000000, -0.0034475600000000 ] - [ 0.0019883000000000, -0.0022235100000000, 0.0007384800000000 ] - [ -0.0028600800000000, -0.0002281900000000, -0.0051073600000000 ] - [ -0.0023375400000000, 0.0013052100000000, 0.0005680600000000 ] - [ -0.0166229200000000, 0.0086001800000000, -0.0019114800000000 ] - [ 0.0024532700000000, 0.0014090800000000, 0.0072893900000000 ] - [ 0.0022453500000000, 0.0011649000000000, 0.0033547600000000 ] - [ 0.0049835500000000, -0.0050410100000000, 0.0045178300000000 ] - [ 0.0110025400000000, -0.0061285300000000, 0.0027365700000000 ] - [ 0.0043095700000000, -0.0062209000000000, -0.0083160400000000 ] - [ 0.0007923500000000, 0.0001198400000000, -0.0004265200000000 ] - [ -0.0097804600000000, -0.0124503300000000, 0.0125157000000000 ] - [ -0.0000414500000000, -0.0018685600000000, 0.0003511100000000 ] - [ -0.0002486800000000, 0.0013821300000000, 0.0009186300000000 ] - [ -0.0000601000000000, 0.0005015700000000, 0.0026154900000000 ] - [ 0.0026038900000000, 0.0133508700000000, -0.0003521100000000 ] - [ -0.0009217300000000, 0.0144181700000000, -0.0032326100000000 ] - [ -0.0019750900000000, 0.0004758000000000, -0.0034455900000000 ] - [ 0.0006806700000000, -0.0004165000000000, -0.0014306000000000 ] - [ 0.0004729000000000, -0.0011505500000000, -0.0021471900000000 ] - [ -0.0045541600000000, -0.0014933500000000, 0.0012655200000000 ] - [ -0.0079049400000000, 0.0012821200000000, 0.0000866600000000 ] - [ -0.0024038600000000, -0.0010205100000000, -0.0017321800000000 ] - [ -0.0057110300000000, 0.0008493500000000, -0.0002436900000000 ] - [ 0.0000774300000000, 0.0021209400000000, -0.0006062600000000 ] - [ -0.0001659600000000, -0.0013881800000000, -0.0016016300000000 ] - [ -0.0002731400000000, -0.0001242400000000, -0.0004100900000000 ] - [ -0.0091696500000000, -0.0013518000000000, -0.0015229800000000 ] - [ 0.0001315900000000, -0.0025384300000000, 0.0009822400000000 ] - [ 0.0008705700000000, 0.0004638800000000, 0.0032584600000000 ] - [ 0.0000586500000000, 0.0004285600000000, 0.0004935800000000 ] - [ 0.0096083400000000, 0.0000318600000000, -0.0007662400000000 ] - [ 0.0005381200000000, -0.0006408500000000, -0.0001496800000000 ] - [ 0.0004545400000000, -0.0002713100000000, -0.0004543500000000 ] - [ 0.0003159400000000, -0.0000275000000000, 0.0011591800000000 ] - [ 0.0026629600000000, -0.0038448200000000, 0.0004969200000000 ] - [ 0.0041499000000000, -0.0049646200000000, 0.0004139100000000 ] - [ 0.0003484300000000, -0.0005909300000000, 0.0003498300000000 ] - [ 0.0026605400000000, -0.0022144600000000, 0.0081437400000000 ] - [ 0.0005644900000000, 0.0000645800000000, 0.0005473900000000 ] - [ 0.0034659400000000, -0.0020243900000000, -0.0022854400000000 ] - [ -0.0015798400000000, 0.0007740600000000, -0.0017082300000000 ] - [ 0.0006754800000000, 0.0059036500000000, -0.0038458700000000 ] - [ -0.0021215900000000, -0.0029466700000000, -0.0015115900000000 ] - [ -0.0058478900000000, 0.0019639300000000, -0.0013161900000000 ] - [ 0.0001748100000000, 0.0027840800000000, 0.0015039900000000 ] - [ -0.0006100700000000, 0.0004815300000000, 0.0004531400000000 ] - [ 0.0017645800000000, 0.0045065600000000, -0.0011086500000000 ] - [ 0.0027469100000000, 0.0024966400000000, 0.0013698600000000 ] - [ -0.0002311000000000, 0.0003444200000000, 0.0000237600000000 ] - [ -0.0018251600000000, 0.0013178800000000, -0.0004231300000000 ] - [ -0.0003574500000000, -0.0004305200000000, 0.0000124000000000 ] - [ -0.0089731700000000, 0.0014729100000000, 0.0005681000000000 ] - [ 0.0002125100000000, 0.0004717300000000, 0.0001371900000000 ] - [ 0.0020413200000000, 0.0016871800000000, 0.0038522800000000 ] - [ 0.0017801000000000, 0.0006586400000000, 0.0005071500000000 ] - [ 0.0096528400000000, -0.0023362400000000, 0.0025793100000000 ] - [ -0.0034401400000000, 0.0020772200000000, -0.0019568500000000 ] - [ -0.0008714100000000, -0.0000117300000000, -0.0003644700000000 ] - [ -0.0098613900000000, -0.0038066000000000, 0.0031874500000000 ] - [ 0.0019364700000000, -0.0013323000000000, -0.0047833500000000 ] - [ -0.0023640700000000, 0.0013890700000000, 0.0004232000000000 ] - [ -0.0089660800000000, -0.0000439400000000, -0.0009827300000000 ] - [ -0.0004733200000000, 0.0012057500000000, -0.0013580200000000 ] - [ -0.0026433000000000, 0.0018842000000000, -0.0046923900000000 ] - [ 0.0566985100000000, -0.0127352600000000, 0.0079482700000000 ] - [ 0.0020241200000000, 0.0003954500000000, -0.0002099100000000 ] - [ 0.0015982300000000, 0.0016830100000000, 0.0065224000000000 ] - [ 0.0000109200000000, 0.0002940400000000, 0.0008537200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004451600000000, 0.0033547500000000, -0.0010216800000000 ] - [ 0.0008178200000000, 0.0059104100000000, -0.0026862000000000 ] - [ -0.0024993900000000, -0.0149753500000000, -0.0140280100000000 ] - [ 0.0007057000000000, 0.0047355600000000, -0.0003598400000000 ] - [ 0.0007537400000000, -0.0064006900000000, 0.0006036900000000 ] - [ 0.0096181200000000, -0.0009311500000000, 0.0030472500000000 ] - [ 0.0014468000000000, 0.0049706300000000, 0.0000475800000000 ] - [ 0.0098854800000000, 0.0006424600000000, 0.0074932700000000 ] - [ 0.0034681700000000, 0.0012885900000000, 0.0015934800000000 ] - [ 0.0026016500000000, -0.0043661600000000, 0.0004195900000000 ] - [ -0.0000749900000000, 0.0052661600000000, 0.0015500300000000 ] - [ -0.0020991000000000, -0.0104357400000000, 0.0031047500000000 ] - [ 0.0009474000000000, 0.0067566800000000, 0.0163699200000000 ] - [ -0.0052960500000000, 0.0080060300000000, 0.0058579200000000 ] - [ -0.0017505100000000, 0.0118513900000000, -0.0106746600000000 ] - [ 0.0100882700000000, 0.0121895700000000, -0.0083040600000000 ] - [ 0.0034228400000000, -0.0031041800000000, 0.0024489300000000 ] - [ 0.0012090000000000, 0.0057185800000000, -0.0006529000000000 ] - [ 0.0180850100000000, -0.0068416500000000, -0.0037836800000000 ] - [ 0.0035938600000000, 0.0053299000000000, -0.0000351700000000 ] - [ -0.0030691300000000, -0.0019425700000000, -0.0019799900000000 ] - [ -0.0020124500000000, 0.0025594500000000, 0.0001488500000000 ] - [ -0.0054076800000000, 0.0094872700000000, -0.0026380200000000 ] - [ -0.0200771900000000, 0.0212367000000000, -0.0054994400000000 ] - [ 0.0005215800000000, -0.0002097500000000, 0.0051952800000000 ] - [ 0.0036183000000000, -0.0024653100000000, -0.0033951600000000 ] - [ 0.0027344800000000, 0.0000123700000000, -0.0016439000000000 ] - [ 0.0012867800000000, -0.0045292100000000, 0.0019871600000000 ] - [ -0.0007346000000000, 0.0058786200000000, -0.0006502200000000 ] - [ -0.0030974200000000, -0.0039583000000000, -0.0031039800000000 ] - [ -0.0014278000000000, 0.0034150200000000, -0.0020188700000000 ] - [ -0.0012814300000000, -0.0044050900000000, 0.0013975900000000 ] - [ 0.0004087300000000, 0.0037242400000000, 0.0019271200000000 ] - [ -0.0000494400000000, -0.0030011800000000, 0.0009124300000000 ] - [ -0.0012359200000000, 0.0087576400000000, 0.0027816700000000 ] - [ 0.0024829100000000, -0.0078427500000000, 0.0024305000000000 ] - [ -0.0013444900000000, 0.0047419700000000, -0.0013816700000000 ] - [ -0.0007965600000000, -0.0029575300000000, -0.0000175400000000 ] - [ -0.0041795700000000, 0.0092421800000000, -0.0013527900000000 ] - [ -0.0011511800000000, -0.0049593400000000, -0.0014444100000000 ] - [ 0.0013223400000000, -0.0010204800000000, 0.0000165900000000 ] - [ 0.0006089800000000, 0.0010932200000000, 0.0001542900000000 ] - [ 0.0027481800000000, -0.0041936300000000, 0.0004220700000000 ] - [ 0.0077539700000000, 0.0026450200000000, -0.0002801700000000 ] - [ 0.0002820300000000, -0.0026890000000000, 0.0008588500000000 ] - [ -0.0011300800000000, 0.0030412300000000, 0.0030136000000000 ] - [ -0.0002999200000000, -0.0020778300000000, -0.0002253800000000 ] - [ 0.0000727600000000, 0.0037000700000000, -0.0019377900000000 ] - [ -0.0005880100000000, -0.0024921900000000, 0.0040340100000000 ] - [ -0.0081431600000000, 0.0018245600000000, 0.0022884400000000 ] - [ 0.0016414800000000, -0.0057903900000000, -0.0006382700000000 ] - [ 0.0001171000000000, 0.0071041300000000, -0.0013317400000000 ] - [ -0.0003490200000000, 0.0004937200000000, -0.0000390900000000 ] - [ -0.0019432000000000, -0.0038792600000000, -0.0012100400000000 ] - [ -0.0035069300000000, -0.0020955200000000, 0.0003185100000000 ] - [ -0.0012299300000000, -0.0022904500000000, -0.0010946700000000 ] - [ -0.0017988100000000, -0.0038883200000000, 0.0015036300000000 ] - [ -0.0037804200000000, -0.0062228200000000, -0.0009116200000000 ] - [ -0.0011964200000000, -0.0048101000000000, 0.0010393500000000 ] - [ -0.0021193400000000, 0.0122111200000000, 0.0045527600000000 ] - [ -0.0012004100000000, -0.0021954000000000, -0.0001833600000000 ] - [ -0.0037156700000000, 0.0043977900000000, -0.0013709700000000 ] - [ -0.0009209200000000, -0.0036483600000000, -0.0006704000000000 ] - [ -0.0028770000000000, 0.0049330700000000, -0.0018382900000000 ] - [ -0.0018632700000000, 0.0032573600000000, -0.0046129600000000 ] - [ -0.0006790300000000, -0.0042392100000000, -0.0015666100000000 ] - [ 0.0010441000000000, 0.0137856700000000, -0.0057669700000000 ] - [ -0.0031621400000000, 0.0061393100000000, 0.0023147900000000 ] - [ -0.0021274100000000, 0.0029309200000000, 0.0011984900000000 ] - [ -0.0016730200000000, -0.0013776900000000, 0.0012210900000000 ] - [ -0.0004940600000000, 0.0026549600000000, -0.0014055500000000 ] - [ -0.0036815300000000, -0.0029629300000000, -0.0049242600000000 ] - [ 0.0126823600000000, -0.0824829400000000, 0.0139925500000000 ] - [ 0.0010416100000000, 0.0085021000000000, 0.0008175300000000 ] - [ -0.0010432500000000, -0.0079732400000000, -0.0002138700000000 ] - [ -0.0003488700000000, 0.0058652500000000, -0.0001693700000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007222400000000, -0.0040698600000000, 0.0005848600000000 ] - [ -0.0007806500000000, -0.0068532100000000, 0.0032039100000000 ] - [ 0.0023984800000000, 0.0141530800000000, 0.0134292700000000 ] - [ -0.0007412800000000, -0.0037833700000000, -0.0001871600000000 ] - [ -0.0007131100000000, 0.0073333300000000, -0.0000710700000000 ] - [ -0.0080984900000000, 0.0015986800000000, -0.0026406000000000 ] - [ -0.0029901300000000, -0.0042557700000000, -0.0004648000000000 ] - [ -0.0114079800000000, -0.0013191400000000, -0.0079321800000000 ] - [ -0.0019119500000000, -0.0020114300000000, -0.0011593600000000 ] - [ -0.0023144700000000, 0.0036619400000000, -0.0000029900000000 ] - [ 0.0003542200000000, -0.0045441600000000, -0.0011147000000000 ] - [ 0.0018340000000000, 0.0110647000000000, -0.0035261200000000 ] - [ -0.0001607500000000, -0.0071864500000000, -0.0151532900000000 ] - [ 0.0045001800000000, -0.0084617100000000, -0.0070824000000000 ] - [ 0.0009062400000000, -0.0114094500000000, 0.0096214200000000 ] - [ -0.0092072100000000, -0.0116745000000000, 0.0093220500000000 ] - [ -0.0033230000000000, 0.0031853500000000, -0.0021471200000000 ] - [ -0.0012781900000000, -0.0055465400000000, 0.0002839400000000 ] - [ -0.0182088100000000, 0.0067851100000000, 0.0034067800000000 ] - [ -0.0034936700000000, -0.0054915400000000, 0.0003890800000000 ] - [ 0.0020174400000000, 0.0025141000000000, 0.0009252100000000 ] - [ 0.0030676200000000, -0.0019596200000000, 0.0009062900000000 ] - [ 0.0065607800000000, -0.0100610900000000, 0.0037577200000000 ] - [ 0.0187898600000000, -0.0215858000000000, 0.0043848800000000 ] - [ -0.0015292700000000, 0.0006474700000000, -0.0048490600000000 ] - [ -0.0029139300000000, 0.0029162900000000, 0.0033961800000000 ] - [ -0.0034396300000000, 0.0004279700000000, 0.0016398000000000 ] - [ -0.0019962600000000, 0.0040656400000000, -0.0020124200000000 ] - [ 0.0012803900000000, -0.0057583200000000, 0.0003384500000000 ] - [ 0.0018885200000000, 0.0034149700000000, 0.0023423000000000 ] - [ 0.0026179900000000, -0.0041749100000000, 0.0024892500000000 ] - [ 0.0024845400000000, 0.0049266700000000, -0.0006608000000000 ] - [ 0.0002220400000000, -0.0036161800000000, -0.0019159600000000 ] - [ -0.0005820400000000, 0.0030833800000000, -0.0009178900000000 ] - [ 0.0008989400000000, -0.0091283000000000, -0.0026593400000000 ] - [ -0.0018312300000000, 0.0077280000000000, -0.0024080200000000 ] - [ 0.0013347700000000, -0.0034898000000000, 0.0007332100000000 ] - [ 0.0008040900000000, 0.0042005700000000, 0.0006944300000000 ] - [ 0.0041204600000000, -0.0105238600000000, 0.0020495800000000 ] - [ 0.0011330000000000, 0.0037061000000000, 0.0007692100000000 ] - [ -0.0010991600000000, 0.0013508400000000, -0.0005437200000000 ] - [ -0.0008433200000000, -0.0007804600000000, 0.0003779000000000 ] - [ -0.0029708500000000, 0.0038375900000000, 0.0000971800000000 ] - [ -0.0074716100000000, -0.0029366900000000, -0.0002402700000000 ] - [ 0.0000370500000000, 0.0025060600000000, -0.0019156300000000 ] - [ 0.0008213900000000, -0.0032567400000000, -0.0019160300000000 ] - [ -0.0000207100000000, 0.0022558800000000, 0.0012930900000000 ] - [ 0.0002501600000000, -0.0034950100000000, 0.0008744800000000 ] - [ 0.0015869400000000, 0.0029367800000000, -0.0043873600000000 ] - [ 0.0069658200000000, -0.0011866900000000, -0.0030621700000000 ] - [ -0.0026943700000000, 0.0053725800000000, 0.0010185800000000 ] - [ 0.0006097100000000, -0.0068649200000000, 0.0013031200000000 ] - [ 0.0004420200000000, -0.0004626000000000, -0.0002277600000000 ] - [ 0.0018446500000000, 0.0038476000000000, 0.0014861400000000 ] - [ 0.0034274400000000, 0.0020750700000000, -0.0000448800000000 ] - [ 0.0013255500000000, 0.0023213000000000, 0.0008340100000000 ] - [ 0.0011444100000000, 0.0036018100000000, -0.0006963000000000 ] - [ 0.0036492300000000, 0.0057534600000000, 0.0000221400000000 ] - [ 0.0018447500000000, 0.0050890300000000, -0.0018252100000000 ] - [ 0.0014851000000000, -0.0119030400000000, -0.0036928200000000 ] - [ 0.0010607800000000, 0.0026134200000000, 0.0001031400000000 ] - [ 0.0038471600000000, -0.0039738100000000, 0.0014451600000000 ] - [ 0.0010573100000000, 0.0032141200000000, 0.0007495200000000 ] - [ 0.0027448800000000, -0.0053406400000000, 0.0017522900000000 ] - [ 0.0017389700000000, -0.0027666700000000, 0.0036830600000000 ] - [ 0.0007880400000000, 0.0046766300000000, 0.0024854600000000 ] - [ -0.0013133600000000, -0.0149422300000000, 0.0072545000000000 ] - [ 0.0038150900000000, -0.0064224600000000, -0.0031209000000000 ] - [ 0.0019243900000000, -0.0028557200000000, -0.0006694400000000 ] - [ 0.0018699900000000, 0.0014887100000000, -0.0017363200000000 ] - [ 0.0006910700000000, -0.0027203600000000, 0.0008850000000000 ] - [ 0.0034787100000000, 0.0028491100000000, 0.0054360800000000 ] - [ -0.0126051600000000, 0.0813704200000000, -0.0146357900000000 ] - [ -0.0003833900000000, -0.0091250000000000, -0.0005572200000000 ] - [ 0.0016928800000000, 0.0086017100000000, 0.0004880800000000 ] - [ -0.0003108600000000, -0.0052374000000000, -0.0000796300000000 ]- atom: 73 displacement: [ -0.0036855409569471, 0.0000000000000000, 0.0092960630298350 ] forces: - [ 0.0009139200000000, -0.0000059700000000, 0.0009371700000000 ] - [ 0.0007638300000000, -0.0005958500000000, -0.0006484900000000 ] - [ 0.0120937200000000, -0.0127149100000000, 0.0006978100000000 ] - [ -0.0006931700000000, -0.0000909400000000, -0.0002992600000000 ] - [ -0.0027224000000000, 0.0046770300000000, 0.0040400000000000 ] - [ -0.0113724700000000, -0.0010928600000000, -0.0050922500000000 ] - [ -0.0021344000000000, -0.0025785600000000, -0.0002527000000000 ] - [ 0.0110584700000000, 0.0039608000000000, 0.0068205900000000 ] - [ 0.0020233900000000, 0.0012977500000000, 0.0004980200000000 ] - [ 0.0043550200000000, -0.0007431800000000, 0.0051357900000000 ] - [ -0.0009204700000000, -0.0005457400000000, -0.0010039800000000 ] - [ -0.0068953000000000, 0.0048053400000000, -0.0042994200000000 ] - [ -0.0012693700000000, 0.0069129300000000, 0.0069777100000000 ] - [ -0.0075263000000000, 0.0104651800000000, -0.0012094400000000 ] - [ 0.0023021100000000, -0.0095288000000000, 0.0078548200000000 ] - [ 0.0005584300000000, -0.0125895800000000, 0.0048141500000000 ] - [ 0.0021042000000000, 0.0038175000000000, 0.0104689900000000 ] - [ 0.0003909600000000, 0.0031423300000000, -0.0000714400000000 ] - [ -0.0169513300000000, -0.0045916700000000, 0.0029600900000000 ] - [ -0.0009016700000000, -0.0027197600000000, -0.0001905700000000 ] - [ -0.0009572300000000, 0.0002260700000000, 0.0033867800000000 ] - [ -0.0003481800000000, 0.0001637900000000, 0.0056638400000000 ] - [ 0.0012185100000000, -0.0017743100000000, -0.0035312000000000 ] - [ 0.0021096900000000, 0.0022118200000000, -0.0185828200000000 ] - [ -0.0010724100000000, 0.0012614200000000, -0.0060244100000000 ] - [ 0.0028148400000000, -0.0010450500000000, -0.0025341300000000 ] - [ 0.0038131200000000, -0.0019056200000000, -0.0023726200000000 ] - [ -0.0032066000000000, 0.0017234500000000, 0.0003959300000000 ] - [ -0.0039439400000000, -0.0000747800000000, 0.0081079200000000 ] - [ -0.0017978800000000, -0.0022414000000000, -0.0012790400000000 ] - [ -0.0015469300000000, -0.0027658000000000, 0.0032004500000000 ] - [ 0.0016609300000000, 0.0034205800000000, -0.0008690100000000 ] - [ 0.0008122300000000, -0.0009829700000000, -0.0038961500000000 ] - [ -0.0000004800000000, 0.0001148000000000, -0.0011620000000000 ] - [ -0.0042733600000000, 0.0034430400000000, 0.0067903600000000 ] - [ -0.0000727000000000, -0.0007259800000000, 0.0033682700000000 ] - [ -0.0014375400000000, 0.0018689200000000, -0.0042950900000000 ] - [ -0.0005099900000000, -0.0003427700000000, -0.0006110500000000 ] - [ 0.0050648700000000, -0.0019337200000000, 0.0051819200000000 ] - [ 0.0007025600000000, 0.0006073700000000, 0.0006843300000000 ] - [ -0.0001935600000000, 0.0000847400000000, -0.0013335000000000 ] - [ -0.0006584600000000, 0.0002133400000000, -0.0012292700000000 ] - [ 0.0001699800000000, 0.0006702100000000, 0.0010365500000000 ] - [ 0.0003256100000000, -0.0013166700000000, 0.0036468100000000 ] - [ -0.0003349700000000, 0.0003825800000000, -0.0008327400000000 ] - [ -0.0021441800000000, 0.0027786100000000, -0.0030746400000000 ] - [ 0.0002305000000000, 0.0003581900000000, 0.0012953800000000 ] - [ 0.0013308500000000, -0.0012986100000000, -0.0001047100000000 ] - [ 0.0001166700000000, 0.0021566600000000, -0.0045949300000000 ] - [ 0.0066326300000000, 0.0062389500000000, -0.0009046000000000 ] - [ 0.0004907600000000, -0.0019774400000000, 0.0044920400000000 ] - [ -0.0007918800000000, 0.0021380800000000, 0.0103624300000000 ] - [ -0.0012047600000000, -0.0021169500000000, -0.0019626200000000 ] - [ -0.0030311200000000, -0.0044867800000000, -0.0021201700000000 ] - [ 0.0031583700000000, 0.0028252900000000, 0.0001829200000000 ] - [ 0.0028565900000000, 0.0033655100000000, 0.0023681300000000 ] - [ 0.0002255100000000, 0.0007678800000000, -0.0000949000000000 ] - [ 0.0006849300000000, 0.0034878600000000, 0.0013962400000000 ] - [ -0.0001261900000000, -0.0007524300000000, 0.0004854700000000 ] - [ -0.0011399700000000, 0.0041384800000000, 0.0073271400000000 ] - [ -0.0014012800000000, -0.0007364300000000, -0.0006367800000000 ] - [ -0.0064080900000000, 0.0013389400000000, -0.0034116100000000 ] - [ 0.0013689700000000, 0.0011992700000000, 0.0006866200000000 ] - [ 0.0063246900000000, -0.0030267500000000, 0.0028934000000000 ] - [ 0.0004661200000000, -0.0013748400000000, -0.0049944400000000 ] - [ 0.0006409600000000, -0.0033653700000000, -0.0010118000000000 ] - [ -0.0049375200000000, -0.0089561500000000, 0.0103633600000000 ] - [ 0.0040391600000000, -0.0024039700000000, -0.0040519600000000 ] - [ -0.0014943900000000, 0.0005844900000000, -0.0008494900000000 ] - [ -0.0030912300000000, 0.0006040300000000, -0.0032933400000000 ] - [ 0.0012649900000000, -0.0004285600000000, 0.0015457300000000 ] - [ 0.0044146700000000, -0.0022704700000000, 0.0041652400000000 ] - [ 0.0129982700000000, 0.0085045600000000, -0.0608790200000000 ] - [ 0.0012647000000000, -0.0006906900000000, -0.0021564800000000 ] - [ -0.0051391700000000, 0.0004866400000000, 0.0134175700000000 ] - [ -0.0011148400000000, 0.0003478900000000, 0.0021120900000000 ]- atom: 73 displacement: [ 0.0036855409569471, 0.0000000000000000, -0.0092960630298350 ] forces: - [ -0.0011972800000000, -0.0007064600000000, -0.0013630900000000 ] - [ -0.0007218400000000, -0.0003527600000000, 0.0012006200000000 ] - [ -0.0121034800000000, 0.0117653000000000, -0.0013561400000000 ] - [ 0.0006552200000000, 0.0010309300000000, -0.0002330700000000 ] - [ 0.0027273200000000, -0.0037034000000000, -0.0035194700000000 ] - [ 0.0129654800000000, 0.0018103200000000, 0.0055376800000000 ] - [ 0.0005990600000000, 0.0032845700000000, -0.0001662100000000 ] - [ -0.0126503800000000, -0.0047086900000000, -0.0072674500000000 ] - [ -0.0004859000000000, -0.0020006200000000, -0.0000794700000000 ] - [ -0.0040841800000000, 0.0000236700000000, -0.0047305000000000 ] - [ 0.0011942700000000, 0.0012674200000000, 0.0014439700000000 ] - [ 0.0066531800000000, -0.0041089700000000, 0.0038497500000000 ] - [ 0.0020520700000000, -0.0073223300000000, -0.0059441300000000 ] - [ 0.0067396300000000, -0.0110156100000000, 0.0001092100000000 ] - [ -0.0031303300000000, 0.0099654000000000, -0.0090077000000000 ] - [ 0.0001822300000000, 0.0131372100000000, -0.0036695700000000 ] - [ -0.0019465600000000, -0.0036746700000000, -0.0101254200000000 ] - [ -0.0004553700000000, -0.0030010900000000, -0.0002785600000000 ] - [ 0.0167986000000000, 0.0043567800000000, -0.0033810000000000 ] - [ 0.0009581300000000, 0.0025712500000000, 0.0005490000000000 ] - [ -0.0000853600000000, 0.0003946200000000, -0.0044467500000000 ] - [ 0.0014141100000000, 0.0004143300000000, -0.0046167100000000 ] - [ -0.0001703500000000, 0.0012668900000000, 0.0045876500000000 ] - [ -0.0030934700000000, -0.0029102900000000, 0.0175500700000000 ] - [ 0.0000612800000000, -0.0007921300000000, 0.0063994700000000 ] - [ -0.0021343600000000, 0.0015006400000000, 0.0025688600000000 ] - [ -0.0045289900000000, 0.0023947300000000, 0.0023655300000000 ] - [ 0.0024976700000000, -0.0021884000000000, -0.0003947700000000 ] - [ 0.0046374600000000, -0.0002269100000000, -0.0082001100000000 ] - [ 0.0006037100000000, 0.0016963300000000, 0.0005572200000000 ] - [ 0.0027520500000000, 0.0019851700000000, -0.0028056500000000 ] - [ -0.0004630200000000, -0.0028942100000000, 0.0016187700000000 ] - [ -0.0001740300000000, 0.0010509500000000, 0.0039288700000000 ] - [ -0.0006360300000000, -0.0000123900000000, 0.0011452800000000 ] - [ 0.0036321600000000, -0.0035330700000000, -0.0067787500000000 ] - [ 0.0007000400000000, 0.0006496300000000, -0.0033635000000000 ] - [ 0.0014147700000000, -0.0006235400000000, 0.0036399700000000 ] - [ 0.0005201700000000, 0.0015929700000000, 0.0012862000000000 ] - [ -0.0051502300000000, 0.0006729100000000, -0.0044565100000000 ] - [ -0.0007088900000000, -0.0018593400000000, -0.0013632800000000 ] - [ 0.0004239400000000, 0.0002334200000000, 0.0008031500000000 ] - [ 0.0004269000000000, 0.0001150500000000, 0.0017618100000000 ] - [ -0.0003825000000000, -0.0010208700000000, -0.0005099400000000 ] - [ -0.0001239500000000, 0.0009998800000000, -0.0041757200000000 ] - [ 0.0006504100000000, -0.0005684600000000, -0.0002443000000000 ] - [ 0.0018363300000000, -0.0029753100000000, 0.0041901000000000 ] - [ -0.0005508500000000, -0.0001746200000000, -0.0002367800000000 ] - [ -0.0010100100000000, 0.0014813000000000, -0.0009309500000000 ] - [ 0.0009000100000000, -0.0017215700000000, 0.0042268300000000 ] - [ -0.0077614700000000, -0.0056695200000000, 0.0000378100000000 ] - [ -0.0015010800000000, 0.0015256200000000, -0.0041646000000000 ] - [ 0.0016775000000000, -0.0022290600000000, -0.0105331800000000 ] - [ 0.0012848200000000, 0.0021147700000000, 0.0016984800000000 ] - [ 0.0029475500000000, 0.0045003300000000, 0.0024070000000000 ] - [ -0.0032432900000000, -0.0028222300000000, 0.0000964800000000 ] - [ -0.0027867400000000, -0.0033797400000000, -0.0026514000000000 ] - [ -0.0008717800000000, -0.0010532900000000, 0.0008926100000000 ] - [ -0.0007781500000000, -0.0039542300000000, -0.0023167400000000 ] - [ 0.0007774800000000, 0.0010490800000000, -0.0012892800000000 ] - [ 0.0007147300000000, -0.0037485900000000, -0.0061587400000000 ] - [ 0.0012710000000000, 0.0011555500000000, 0.0005576200000000 ] - [ 0.0065748500000000, -0.0009183800000000, 0.0034993500000000 ] - [ -0.0012346500000000, -0.0016281600000000, -0.0006075400000000 ] - [ -0.0064871200000000, 0.0026134400000000, -0.0029898600000000 ] - [ -0.0005920000000000, 0.0017838600000000, 0.0040828700000000 ] - [ -0.0005360900000000, 0.0038329900000000, 0.0019246600000000 ] - [ 0.0047920400000000, 0.0079110400000000, -0.0091078300000000 ] - [ -0.0033562000000000, 0.0021280100000000, 0.0032714500000000 ] - [ 0.0013085500000000, -0.0005000400000000, 0.0013675100000000 ] - [ 0.0032903100000000, -0.0005203000000000, 0.0027976400000000 ] - [ -0.0010723000000000, 0.0003468600000000, -0.0020805000000000 ] - [ -0.0046238100000000, 0.0022075300000000, -0.0036300100000000 ] - [ -0.0134985200000000, -0.0087823600000000, 0.0604142300000000 ] - [ -0.0006085500000000, 0.0000647700000000, 0.0024062400000000 ] - [ 0.0058479400000000, 0.0001291800000000, -0.0132329500000000 ] - [ 0.0004561200000000, 0.0002768900000000, -0.0023658200000000 ]