# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ae4f040-6416-4df5-874e-c0b96cfa6a1c/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 BaNaNdSi2O7 / Pbca (61) / materials id 559384](https://mdr.nims.go.jp/datasets/b91dcc76-2f38-43e2-a983-9018be18d471) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.330486870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.169654260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.526188350000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.083830770000000, 0.895220210000000, 0.821081390000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.583830770000000, 0.895220210000000, 0.678918610000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.916169230000000, 0.395220210000000, 0.678918610000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.416169230000000, 0.395220210000000, 0.821081390000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.416169230000000, 0.104779790000000, 0.321081390000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.916169230000000, 0.104779790000000, 0.178918610000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.083830770000000, 0.604779790000000, 0.321081390000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.583830770000000, 0.604779790000000, 0.178918610000000 ] mass: 137.327000 - symbol: Na # 9 coordinates: [ 0.561098750000000, 0.194898020000000, 0.587140400000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.438901250000000, 0.805101980000000, 0.412859600000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.938901250000000, 0.694898020000000, 0.587140400000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.438901250000000, 0.694898020000000, 0.912859600000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.561098750000000, 0.305101980000000, 0.087140400000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.061098750000000, 0.194898020000000, 0.912859600000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.061098750000000, 0.305101980000000, 0.412859600000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.938901250000000, 0.805101980000000, 0.087140400000000 ] mass: 22.989769 - symbol: Nd # 17 coordinates: [ 0.899467560000000, 0.396414650000000, 0.082501700000000 ] mass: 144.242000 - symbol: Nd # 18 coordinates: [ 0.100532440000000, 0.603585350000000, 0.917498300000000 ] mass: 144.242000 - symbol: Nd # 19 coordinates: [ 0.899467560000000, 0.103585350000000, 0.582501700000000 ] mass: 144.242000 - symbol: Nd # 20 coordinates: [ 0.600532440000000, 0.896414650000000, 0.082501700000000 ] mass: 144.242000 - symbol: Nd # 21 coordinates: [ 0.600532440000000, 0.603585350000000, 0.582501700000000 ] mass: 144.242000 - symbol: Nd # 22 coordinates: [ 0.399467560000000, 0.103585350000000, 0.917498300000000 ] mass: 144.242000 - symbol: Nd # 23 coordinates: [ 0.399467560000000, 0.396414650000000, 0.417498300000000 ] mass: 144.242000 - symbol: Nd # 24 coordinates: [ 0.100532440000000, 0.896414650000000, 0.417498300000000 ] mass: 144.242000 - symbol: Si # 25 coordinates: [ 0.280385580000000, 0.483821400000000, 0.105560430000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.719614420000000, 0.983821400000000, 0.394439570000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.753622530000000, 0.723350390000000, 0.852481750000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.219614420000000, 0.983821400000000, 0.105560430000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.219614420000000, 0.516178600000000, 0.605560430000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.780385580000000, 0.483821400000000, 0.394439570000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.253622530000000, 0.723350390000000, 0.647518250000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.246377470000000, 0.276649610000000, 0.147518250000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.719614420000000, 0.516178600000000, 0.894439570000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.746377470000000, 0.276649610000000, 0.352481750000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.280385580000000, 0.016178600000000, 0.605560430000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.753622530000000, 0.776649610000000, 0.352481750000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.246377470000000, 0.223350390000000, 0.647518250000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.253622530000000, 0.776649610000000, 0.147518250000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.746377470000000, 0.223350390000000, 0.852481750000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.780385580000000, 0.016178600000000, 0.894439570000000 ] mass: 28.085500 - symbol: O # 41 coordinates: [ 0.105011770000000, 0.008263300000000, 0.599457710000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.265175570000000, 0.287077990000000, 0.301115900000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.577792690000000, 0.229603760000000, 0.891821600000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.156455420000000, 0.045674550000000, 0.987768380000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.852560510000000, 0.192710910000000, 0.400114850000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.765175570000000, 0.212922010000000, 0.698884100000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.676623740000000, 0.871169010000000, 0.423925690000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.341039090000000, 0.989415370000000, 0.746176560000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.352560510000000, 0.307289090000000, 0.599885150000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.922207310000000, 0.729603760000000, 0.891821600000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.577792690000000, 0.270396240000000, 0.391821600000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.394988230000000, 0.991736700000000, 0.099457710000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.343544580000000, 0.954325450000000, 0.487768380000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.394988230000000, 0.508263300000000, 0.599457710000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.341039090000000, 0.510584630000000, 0.246176560000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.676623740000000, 0.628830990000000, 0.923925690000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.147439490000000, 0.807289090000000, 0.599885150000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.841039090000000, 0.510584630000000, 0.253823440000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.156455420000000, 0.454325450000000, 0.487768380000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.852560510000000, 0.307289090000000, 0.900114850000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.234824430000000, 0.712922010000000, 0.801115900000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.265175570000000, 0.212922010000000, 0.801115900000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.656455420000000, 0.045674550000000, 0.512231620000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.147439490000000, 0.692710910000000, 0.099885150000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.843544580000000, 0.545674550000000, 0.512231620000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.647439490000000, 0.807289090000000, 0.900114850000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.823376260000000, 0.371169010000000, 0.423925690000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.734824430000000, 0.712922010000000, 0.698884100000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.894988230000000, 0.508263300000000, 0.900542290000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.176623740000000, 0.871169010000000, 0.076074310000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.105011770000000, 0.491736700000000, 0.099457710000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.158960910000000, 0.010584630000000, 0.246176560000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.605011770000000, 0.491736700000000, 0.400542290000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.323376260000000, 0.371169010000000, 0.076074310000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.077792690000000, 0.229603760000000, 0.608178400000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.765175570000000, 0.287077990000000, 0.198884100000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.734824430000000, 0.787077990000000, 0.198884100000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.158960910000000, 0.489415370000000, 0.746176560000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.656455420000000, 0.454325450000000, 0.012231620000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.323376260000000, 0.128830990000000, 0.576074310000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.077792690000000, 0.270396240000000, 0.108178400000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.234824430000000, 0.787077990000000, 0.301115900000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.647439490000000, 0.692710910000000, 0.400114850000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.658960910000000, 0.489415370000000, 0.753823440000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.352560510000000, 0.192710910000000, 0.099885150000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.658960910000000, 0.010584630000000, 0.253823440000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.343544580000000, 0.545674550000000, 0.987768380000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.894988230000000, 0.991736700000000, 0.400542290000000 ] mass: 15.999400 - symbol: O # 89 coordinates: [ 0.922207310000000, 0.770396240000000, 0.391821600000000 ] mass: 15.999400 - symbol: O # 90 coordinates: [ 0.422207310000000, 0.729603760000000, 0.608178400000000 ] mass: 15.999400 - symbol: O # 91 coordinates: [ 0.176623740000000, 0.628830990000000, 0.576074310000000 ] mass: 15.999400 - symbol: O # 92 coordinates: [ 0.605011770000000, 0.008263300000000, 0.900542290000000 ] mass: 15.999400 - symbol: O # 93 coordinates: [ 0.823376260000000, 0.128830990000000, 0.923925690000000 ] mass: 15.999400 - symbol: O # 94 coordinates: [ 0.843544580000000, 0.954325450000000, 0.012231620000000 ] mass: 15.999400 - symbol: O # 95 coordinates: [ 0.422207310000000, 0.770396240000000, 0.108178400000000 ] mass: 15.999400 - symbol: O # 96 coordinates: [ 0.841039090000000, 0.989415370000000, 0.753823440000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.107175543348683, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.070573352154606, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.095001150155175 ] # c*unit_cell: lattice: - [ 9.330486870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.169654260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.526188350000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.083830770000000, 0.895220210000000, 0.821081390000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.583830770000000, 0.895220210000000, 0.678918610000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.916169230000000, 0.395220210000000, 0.678918610000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.416169230000000, 0.395220210000000, 0.821081390000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.416169230000000, 0.104779790000000, 0.321081390000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.916169230000000, 0.104779790000000, 0.178918610000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.083830770000000, 0.604779790000000, 0.321081390000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.583830770000000, 0.604779790000000, 0.178918610000000 ] mass: 137.327000 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.561098750000000, 0.194898020000000, 0.587140400000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.438901250000000, 0.805101980000000, 0.412859600000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.938901250000000, 0.694898020000000, 0.587140400000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.438901250000000, 0.694898020000000, 0.912859600000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.561098750000000, 0.305101980000000, 0.087140400000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.061098750000000, 0.194898020000000, 0.912859600000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.061098750000000, 0.305101980000000, 0.412859600000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.938901250000000, 0.805101980000000, 0.087140400000000 ] mass: 22.989769 reduced_to: 16 - symbol: Nd # 17 coordinates: [ 0.899467560000000, 0.396414650000000, 0.082501700000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 18 coordinates: [ 0.100532440000000, 0.603585350000000, 0.917498300000000 ] mass: 144.242000 reduced_to: 18 - symbol: Nd # 19 coordinates: [ 0.899467560000000, 0.103585350000000, 0.582501700000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 20 coordinates: [ 0.600532440000000, 0.896414650000000, 0.082501700000000 ] mass: 144.242000 reduced_to: 20 - symbol: Nd # 21 coordinates: [ 0.600532440000000, 0.603585350000000, 0.582501700000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 22 coordinates: [ 0.399467560000000, 0.103585350000000, 0.917498300000000 ] mass: 144.242000 reduced_to: 22 - symbol: Nd # 23 coordinates: [ 0.399467560000000, 0.396414650000000, 0.417498300000000 ] mass: 144.242000 reduced_to: 23 - symbol: Nd # 24 coordinates: [ 0.100532440000000, 0.896414650000000, 0.417498300000000 ] mass: 144.242000 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.280385580000000, 0.483821400000000, 0.105560430000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.719614420000000, 0.983821400000000, 0.394439570000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.753622530000000, 0.723350390000000, 0.852481750000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.219614420000000, 0.983821400000000, 0.105560430000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.219614420000000, 0.516178600000000, 0.605560430000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.780385580000000, 0.483821400000000, 0.394439570000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.253622530000000, 0.723350390000000, 0.647518250000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.246377470000000, 0.276649610000000, 0.147518250000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.719614420000000, 0.516178600000000, 0.894439570000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.746377470000000, 0.276649610000000, 0.352481750000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.280385580000000, 0.016178600000000, 0.605560430000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.753622530000000, 0.776649610000000, 0.352481750000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.246377470000000, 0.223350390000000, 0.647518250000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.253622530000000, 0.776649610000000, 0.147518250000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.746377470000000, 0.223350390000000, 0.852481750000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.780385580000000, 0.016178600000000, 0.894439570000000 ] mass: 28.085500 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.105011770000000, 0.008263300000000, 0.599457710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.265175570000000, 0.287077990000000, 0.301115900000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.577792690000000, 0.229603760000000, 0.891821600000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.156455420000000, 0.045674550000000, 0.987768380000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.852560510000000, 0.192710910000000, 0.400114850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.765175570000000, 0.212922010000000, 0.698884100000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.676623740000000, 0.871169010000000, 0.423925690000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.341039090000000, 0.989415370000000, 0.746176560000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.352560510000000, 0.307289090000000, 0.599885150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.922207310000000, 0.729603760000000, 0.891821600000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.577792690000000, 0.270396240000000, 0.391821600000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.394988230000000, 0.991736700000000, 0.099457710000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.343544580000000, 0.954325450000000, 0.487768380000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.394988230000000, 0.508263300000000, 0.599457710000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.341039090000000, 0.510584630000000, 0.246176560000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.676623740000000, 0.628830990000000, 0.923925690000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.147439490000000, 0.807289090000000, 0.599885150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.841039090000000, 0.510584630000000, 0.253823440000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.156455420000000, 0.454325450000000, 0.487768380000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.852560510000000, 0.307289090000000, 0.900114850000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.234824430000000, 0.712922010000000, 0.801115900000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.265175570000000, 0.212922010000000, 0.801115900000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.656455420000000, 0.045674550000000, 0.512231620000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.147439490000000, 0.692710910000000, 0.099885150000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.843544580000000, 0.545674550000000, 0.512231620000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.647439490000000, 0.807289090000000, 0.900114850000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.823376260000000, 0.371169010000000, 0.423925690000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.734824430000000, 0.712922010000000, 0.698884100000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.894988230000000, 0.508263300000000, 0.900542290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.176623740000000, 0.871169010000000, 0.076074310000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.105011770000000, 0.491736700000000, 0.099457710000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.158960910000000, 0.010584630000000, 0.246176560000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.605011770000000, 0.491736700000000, 0.400542290000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.323376260000000, 0.371169010000000, 0.076074310000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.077792690000000, 0.229603760000000, 0.608178400000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.765175570000000, 0.287077990000000, 0.198884100000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.734824430000000, 0.787077990000000, 0.198884100000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.158960910000000, 0.489415370000000, 0.746176560000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.656455420000000, 0.454325450000000, 0.012231620000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.323376260000000, 0.128830990000000, 0.576074310000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.077792690000000, 0.270396240000000, 0.108178400000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.234824430000000, 0.787077990000000, 0.301115900000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.647439490000000, 0.692710910000000, 0.400114850000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.658960910000000, 0.489415370000000, 0.753823440000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.352560510000000, 0.192710910000000, 0.099885150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.658960910000000, 0.010584630000000, 0.253823440000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 87 coordinates: [ 0.343544580000000, 0.545674550000000, 0.987768380000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.894988230000000, 0.991736700000000, 0.400542290000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.922207310000000, 0.770396240000000, 0.391821600000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.422207310000000, 0.729603760000000, 0.608178400000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 91 coordinates: [ 0.176623740000000, 0.628830990000000, 0.576074310000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.605011770000000, 0.008263300000000, 0.900542290000000 ] mass: 15.999400 reduced_to: 92 - symbol: O # 93 coordinates: [ 0.823376260000000, 0.128830990000000, 0.923925690000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.843544580000000, 0.954325450000000, 0.012231620000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.422207310000000, 0.770396240000000, 0.108178400000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.841039090000000, 0.989415370000000, 0.753823440000000 ] mass: 15.999400 reduced_to: 96supercell: lattice: - [ 9.330486870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.169654260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.526188350000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.083830770000000, 0.895220210000000, 0.821081390000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.583830770000000, 0.895220210000000, 0.678918610000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.916169230000000, 0.395220210000000, 0.678918610000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.416169230000000, 0.395220210000000, 0.821081390000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.416169230000000, 0.104779790000000, 0.321081390000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.916169230000000, 0.104779790000000, 0.178918610000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.083830770000000, 0.604779790000000, 0.321081390000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.583830770000000, 0.604779790000000, 0.178918610000000 ] mass: 137.327000 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.561098750000000, 0.194898020000000, 0.587140400000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.438901250000000, 0.805101980000000, 0.412859600000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.938901250000000, 0.694898020000000, 0.587140400000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.438901250000000, 0.694898020000000, 0.912859600000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.561098750000000, 0.305101980000000, 0.087140400000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.061098750000000, 0.194898020000000, 0.912859600000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.061098750000000, 0.305101980000000, 0.412859600000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.938901250000000, 0.805101980000000, 0.087140400000000 ] mass: 22.989769 reduced_to: 16 - symbol: Nd # 17 coordinates: [ 0.899467560000000, 0.396414650000000, 0.082501700000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 18 coordinates: [ 0.100532440000000, 0.603585350000000, 0.917498300000000 ] mass: 144.242000 reduced_to: 18 - symbol: Nd # 19 coordinates: [ 0.899467560000000, 0.103585350000000, 0.582501700000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 20 coordinates: [ 0.600532440000000, 0.896414650000000, 0.082501700000000 ] mass: 144.242000 reduced_to: 20 - symbol: Nd # 21 coordinates: [ 0.600532440000000, 0.603585350000000, 0.582501700000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 22 coordinates: [ 0.399467560000000, 0.103585350000000, 0.917498300000000 ] mass: 144.242000 reduced_to: 22 - symbol: Nd # 23 coordinates: [ 0.399467560000000, 0.396414650000000, 0.417498300000000 ] mass: 144.242000 reduced_to: 23 - symbol: Nd # 24 coordinates: [ 0.100532440000000, 0.896414650000000, 0.417498300000000 ] mass: 144.242000 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.280385580000000, 0.483821400000000, 0.105560430000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.719614420000000, 0.983821400000000, 0.394439570000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.753622530000000, 0.723350390000000, 0.852481750000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.219614420000000, 0.983821400000000, 0.105560430000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.219614420000000, 0.516178600000000, 0.605560430000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.780385580000000, 0.483821400000000, 0.394439570000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.253622530000000, 0.723350390000000, 0.647518250000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.246377470000000, 0.276649610000000, 0.147518250000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.719614420000000, 0.516178600000000, 0.894439570000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.746377470000000, 0.276649610000000, 0.352481750000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.280385580000000, 0.016178600000000, 0.605560430000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.753622530000000, 0.776649610000000, 0.352481750000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.246377470000000, 0.223350390000000, 0.647518250000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.253622530000000, 0.776649610000000, 0.147518250000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.746377470000000, 0.223350390000000, 0.852481750000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.780385580000000, 0.016178600000000, 0.894439570000000 ] mass: 28.085500 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.105011770000000, 0.008263300000000, 0.599457710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.265175570000000, 0.287077990000000, 0.301115900000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.577792690000000, 0.229603760000000, 0.891821600000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.156455420000000, 0.045674550000000, 0.987768380000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.852560510000000, 0.192710910000000, 0.400114850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.765175570000000, 0.212922010000000, 0.698884100000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.676623740000000, 0.871169010000000, 0.423925690000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.341039090000000, 0.989415370000000, 0.746176560000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.352560510000000, 0.307289090000000, 0.599885150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.922207310000000, 0.729603760000000, 0.891821600000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.577792690000000, 0.270396240000000, 0.391821600000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.394988230000000, 0.991736700000000, 0.099457710000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.343544580000000, 0.954325450000000, 0.487768380000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.394988230000000, 0.508263300000000, 0.599457710000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.341039090000000, 0.510584630000000, 0.246176560000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.676623740000000, 0.628830990000000, 0.923925690000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.147439490000000, 0.807289090000000, 0.599885150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.841039090000000, 0.510584630000000, 0.253823440000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.156455420000000, 0.454325450000000, 0.487768380000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.852560510000000, 0.307289090000000, 0.900114850000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.234824430000000, 0.712922010000000, 0.801115900000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.265175570000000, 0.212922010000000, 0.801115900000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.656455420000000, 0.045674550000000, 0.512231620000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.147439490000000, 0.692710910000000, 0.099885150000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.843544580000000, 0.545674550000000, 0.512231620000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.647439490000000, 0.807289090000000, 0.900114850000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.823376260000000, 0.371169010000000, 0.423925690000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.734824430000000, 0.712922010000000, 0.698884100000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.894988230000000, 0.508263300000000, 0.900542290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.176623740000000, 0.871169010000000, 0.076074310000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.105011770000000, 0.491736700000000, 0.099457710000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.158960910000000, 0.010584630000000, 0.246176560000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.605011770000000, 0.491736700000000, 0.400542290000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.323376260000000, 0.371169010000000, 0.076074310000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.077792690000000, 0.229603760000000, 0.608178400000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.765175570000000, 0.287077990000000, 0.198884100000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.734824430000000, 0.787077990000000, 0.198884100000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.158960910000000, 0.489415370000000, 0.746176560000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.656455420000000, 0.454325450000000, 0.012231620000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.323376260000000, 0.128830990000000, 0.576074310000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.077792690000000, 0.270396240000000, 0.108178400000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.234824430000000, 0.787077990000000, 0.301115900000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.647439490000000, 0.692710910000000, 0.400114850000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.658960910000000, 0.489415370000000, 0.753823440000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.352560510000000, 0.192710910000000, 0.099885150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.658960910000000, 0.010584630000000, 0.253823440000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 87 coordinates: [ 0.343544580000000, 0.545674550000000, 0.987768380000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.894988230000000, 0.991736700000000, 0.400542290000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.922207310000000, 0.770396240000000, 0.391821600000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.422207310000000, 0.729603760000000, 0.608178400000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 91 coordinates: [ 0.176623740000000, 0.628830990000000, 0.576074310000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.605011770000000, 0.008263300000000, 0.900542290000000 ] mass: 15.999400 reduced_to: 92 - symbol: O # 93 coordinates: [ 0.823376260000000, 0.128830990000000, 0.923925690000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.843544580000000, 0.954325450000000, 0.012231620000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.422207310000000, 0.770396240000000, 0.108178400000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.841039090000000, 0.989415370000000, 0.753823440000000 ] mass: 15.999400 reduced_to: 96displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0547307200000000, 0.0040477500000000, 0.0040149600000000 ] - [ 0.0103963100000000, -0.0004086600000000, 0.0008947900000000 ] - [ -0.0006084200000000, -0.0004328400000000, 0.0003693500000000 ] - [ 0.0006473400000000, -0.0000740200000000, 0.0000563300000000 ] - [ 0.0010908600000000, 0.0006028200000000, -0.0003121500000000 ] - [ -0.0018235600000000, -0.0010651600000000, -0.0015374800000000 ] - [ -0.0006764400000000, -0.0002297600000000, -0.0004125400000000 ] - [ 0.0008265000000000, 0.0002772400000000, -0.0002641000000000 ] - [ 0.0008594600000000, 0.0001276600000000, -0.0001989000000000 ] - [ 0.0006631000000000, -0.0001169900000000, -0.0000716700000000 ] - [ -0.0012302200000000, 0.0013897300000000, 0.0014315500000000 ] - [ 0.0022222900000000, -0.0013728200000000, 0.0008907100000000 ] - [ 0.0003828400000000, 0.0000272400000000, -0.0002775200000000 ] - [ -0.0012101900000000, -0.0001514100000000, 0.0000324300000000 ] - [ -0.0002132900000000, -0.0000739100000000, 0.0001934900000000 ] - [ -0.0011207100000000, 0.0021571800000000, -0.0052518000000000 ] - [ -0.0007301400000000, -0.0007361900000000, -0.0003893200000000 ] - [ -0.0063498200000000, -0.0004582800000000, 0.0011915800000000 ] - [ -0.0025230900000000, -0.0044436300000000, 0.0064274200000000 ] - [ 0.0076534400000000, 0.0002765900000000, -0.0020611300000000 ] - [ 0.0025731000000000, 0.0010670700000000, 0.0009821300000000 ] - [ 0.0058908100000000, 0.0067405800000000, 0.0040694000000000 ] - [ 0.0003969600000000, -0.0003656000000000, -0.0003320600000000 ] - [ -0.0035666500000000, 0.0005284700000000, -0.0008792300000000 ] - [ 0.0001292900000000, 0.0002680500000000, 0.0000660200000000 ] - [ -0.0000515300000000, 0.0005397800000000, 0.0001688300000000 ] - [ 0.0085868500000000, 0.0064150000000000, -0.0003119600000000 ] - [ 0.0000683000000000, 0.0044734900000000, 0.0073388100000000 ] - [ -0.0000351300000000, -0.0020737400000000, -0.0001185400000000 ] - [ 0.0003049500000000, 0.0002397600000000, 0.0000687300000000 ] - [ 0.0026175800000000, -0.0072814900000000, -0.0093665400000000 ] - [ -0.0008267300000000, -0.0001745000000000, 0.0001197800000000 ] - [ -0.0000955900000000, 0.0013052800000000, 0.0001560100000000 ] - [ 0.0006364800000000, -0.0013516800000000, -0.0001477600000000 ] - [ -0.0009908800000000, 0.0084772000000000, -0.0158119600000000 ] - [ -0.0002175300000000, -0.0001629000000000, -0.0008900100000000 ] - [ -0.0016164600000000, 0.0029319400000000, -0.0002462600000000 ] - [ 0.0013189300000000, -0.0042379800000000, 0.0029639700000000 ] - [ 0.0019806200000000, -0.0025262200000000, 0.0004298100000000 ] - [ 0.0193044400000000, -0.0138811700000000, -0.0080939800000000 ] - [ 0.0076445100000000, -0.0012892900000000, 0.0014822500000000 ] - [ 0.0001419400000000, 0.0000595200000000, -0.0002136400000000 ] - [ -0.0024280500000000, -0.0000129300000000, 0.0002836800000000 ] - [ 0.0047748100000000, -0.0005721000000000, -0.0006964500000000 ] - [ -0.0007770000000000, 0.0009266700000000, -0.0007873900000000 ] - [ -0.0004877000000000, 0.0010894000000000, -0.0003173700000000 ] - [ -0.0006878300000000, -0.0002408900000000, 0.0005203100000000 ] - [ 0.0014587200000000, -0.0018780700000000, 0.0012137600000000 ] - [ -0.0004120800000000, -0.0007473500000000, 0.0003458700000000 ] - [ 0.0035643300000000, -0.0032152800000000, 0.0003113200000000 ] - [ -0.0010998000000000, 0.0000980000000000, 0.0001664500000000 ] - [ -0.0017557300000000, -0.0003796400000000, -0.0011492000000000 ] - [ 0.0002303500000000, 0.0000579700000000, 0.0024964500000000 ] - [ -0.0000989800000000, 0.0003297800000000, 0.0004183100000000 ] - [ -0.0002274400000000, -0.0000442200000000, -0.0002722200000000 ] - [ -0.0017882100000000, -0.0019908900000000, 0.0010607900000000 ] - [ 0.0057650700000000, -0.0019852900000000, -0.0001887000000000 ] - [ 0.0000713300000000, 0.0000499500000000, 0.0003747200000000 ] - [ 0.0000847500000000, 0.0005714200000000, -0.0003353800000000 ] - [ -0.0000630900000000, 0.0009329000000000, -0.0000053100000000 ] - [ 0.0034676800000000, 0.0047744000000000, -0.0000230900000000 ] - [ 0.0003236600000000, -0.0017027600000000, -0.0000773500000000 ] - [ -0.0012287200000000, 0.0000306900000000, -0.0002740700000000 ] - [ 0.0016111800000000, 0.0015033000000000, 0.0000241800000000 ] - [ 0.0001315400000000, -0.0002254400000000, 0.0002972800000000 ] - [ -0.0043228800000000, -0.0004543600000000, 0.0004645900000000 ] - [ 0.0003229100000000, 0.0002179300000000, 0.0005293300000000 ] - [ -0.0030695900000000, -0.0024739400000000, -0.0017586800000000 ] - [ 0.0013261200000000, -0.0004628800000000, -0.0000783000000000 ] - [ 0.0027625700000000, 0.0001582400000000, 0.0003263800000000 ] - [ -0.0002788900000000, 0.0002962100000000, 0.0002141800000000 ] - [ 0.0008384800000000, -0.0009945700000000, -0.0014048100000000 ] - [ -0.0008259900000000, -0.0002556500000000, -0.0003461800000000 ] - [ 0.0004142100000000, -0.0001291800000000, -0.0004982600000000 ] - [ 0.0011222200000000, 0.0000660700000000, 0.0000426600000000 ] - [ -0.0001984100000000, 0.0005860700000000, 0.0001925500000000 ] - [ -0.0004137100000000, -0.0003513500000000, 0.0013808400000000 ] - [ 0.0004843800000000, 0.0007376100000000, -0.0005083100000000 ] - [ -0.0002307700000000, -0.0001794300000000, 0.0006878900000000 ] - [ 0.0012141300000000, -0.0028811000000000, 0.0013136600000000 ] - [ 0.0002748500000000, -0.0000357700000000, -0.0001676900000000 ] - [ -0.0000621700000000, 0.0008834400000000, -0.0005342100000000 ] - [ -0.0001724100000000, -0.0001682400000000, 0.0000625500000000 ] - [ -0.0002589500000000, -0.0003923100000000, -0.0000250800000000 ] - [ 0.0000160300000000, -0.0007558800000000, -0.0005106000000000 ] - [ -0.0008246800000000, 0.0002980500000000, 0.0010315200000000 ] - [ 0.0001016800000000, 0.0002244800000000, -0.0006955700000000 ] - [ 0.0015836900000000, -0.0005234700000000, -0.0007620000000000 ] - [ 0.0016778400000000, 0.0000725100000000, 0.0002150100000000 ] - [ -0.0022051300000000, 0.0009183200000000, 0.0013096700000000 ] - [ 0.0000285200000000, 0.0021949400000000, 0.0010325200000000 ] - [ -0.0081382800000000, 0.0012859700000000, 0.0002995800000000 ] - [ -0.0008693400000000, 0.0049275200000000, 0.0016965900000000 ] - [ -0.0040902400000000, 0.0023818900000000, 0.0069918400000000 ] - [ -0.0017614400000000, 0.0002341000000000, -0.0009627000000000 ] - [ 0.0074066800000000, -0.0018389300000000, 0.0009146200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0552245900000000, -0.0049281600000000, -0.0040269400000000 ] - [ -0.0104099500000000, 0.0000917200000000, -0.0007383500000000 ] - [ 0.0006180700000000, 0.0001230800000000, -0.0001705700000000 ] - [ -0.0006501900000000, -0.0002351100000000, -0.0002556800000000 ] - [ -0.0010939800000000, -0.0002856900000000, 0.0001126400000000 ] - [ 0.0018455500000000, 0.0013834300000000, 0.0017432000000000 ] - [ 0.0006762100000000, 0.0005525800000000, 0.0002148400000000 ] - [ -0.0008343700000000, 0.0000330600000000, 0.0004644300000000 ] - [ -0.0007309600000000, -0.0001393300000000, -0.0002379900000000 ] - [ -0.0008008600000000, 0.0001275200000000, 0.0005064400000000 ] - [ 0.0011200000000000, -0.0013978600000000, -0.0018657600000000 ] - [ -0.0023573900000000, 0.0013392600000000, -0.0004528600000000 ] - [ -0.0002538500000000, -0.0000105500000000, -0.0001572100000000 ] - [ 0.0013456000000000, 0.0001300900000000, 0.0004034900000000 ] - [ 0.0003427200000000, 0.0000891600000000, 0.0002420800000000 ] - [ 0.0010303500000000, -0.0021505800000000, 0.0048186000000000 ] - [ 0.0004959300000000, -0.0001673100000000, 0.0005601300000000 ] - [ 0.0065986600000000, 0.0014156300000000, -0.0013751600000000 ] - [ 0.0023227300000000, 0.0053753000000000, -0.0062894200000000 ] - [ -0.0074326700000000, -0.0011907800000000, 0.0022741100000000 ] - [ -0.0023435300000000, -0.0001658500000000, -0.0008183000000000 ] - [ -0.0061418100000000, -0.0057653900000000, -0.0042051500000000 ] - [ -0.0006397300000000, -0.0005413400000000, 0.0001625000000000 ] - [ 0.0038152700000000, -0.0014620500000000, 0.0007543400000000 ] - [ 0.0003119700000000, 0.0004768500000000, -0.0001248100000000 ] - [ -0.0003808900000000, 0.0001976600000000, -0.0001149700000000 ] - [ -0.0083722700000000, -0.0049560200000000, 0.0002185800000000 ] - [ -0.0005884600000000, -0.0037568000000000, -0.0074120000000000 ] - [ -0.0004144800000000, 0.0013524700000000, 0.0000636200000000 ] - [ 0.0001403400000000, 0.0005003600000000, -0.0000119100000000 ] - [ -0.0025062900000000, 0.0088270400000000, 0.0094649200000000 ] - [ 0.0006288800000000, -0.0013829800000000, -0.0000031500000000 ] - [ -0.0003420100000000, -0.0020479600000000, -0.0000969800000000 ] - [ -0.0008338100000000, -0.0002028500000000, 0.0000311800000000 ] - [ 0.0013719500000000, -0.0091517100000000, 0.0156384600000000 ] - [ 0.0004277300000000, -0.0014053900000000, 0.0007780200000000 ] - [ 0.0014171100000000, -0.0013711800000000, 0.0003609900000000 ] - [ -0.0011736100000000, 0.0027108400000000, -0.0028510500000000 ] - [ -0.0021800200000000, 0.0041069900000000, -0.0005535400000000 ] - [ -0.0190649100000000, 0.0133508000000000, 0.0082566000000000 ] - [ -0.0088062700000000, 0.0014612000000000, -0.0009423300000000 ] - [ -0.0001744100000000, 0.0004843300000000, -0.0001007800000000 ] - [ 0.0014964900000000, -0.0000986500000000, -0.0000113800000000 ] - [ -0.0048333600000000, 0.0003287200000000, -0.0002355200000000 ] - [ 0.0002570900000000, -0.0006924100000000, 0.0004688700000000 ] - [ 0.0004540600000000, -0.0016408900000000, 0.0006360700000000 ] - [ -0.0000513400000000, 0.0002022700000000, 0.0004914100000000 ] - [ -0.0012441900000000, 0.0021734700000000, -0.0018726600000000 ] - [ -0.0001086700000000, 0.0005059100000000, -0.0000225300000000 ] - [ -0.0027519900000000, 0.0029889900000000, -0.0000040200000000 ] - [ 0.0001673400000000, 0.0000039600000000, 0.0001048400000000 ] - [ 0.0029663000000000, 0.0002202300000000, 0.0016742700000000 ] - [ -0.0001296400000000, 0.0002324400000000, -0.0034425700000000 ] - [ 0.0012855300000000, -0.0001794700000000, 0.0001226400000000 ] - [ 0.0000976700000000, -0.0000736000000000, -0.0002753400000000 ] - [ 0.0010401900000000, 0.0020451900000000, -0.0000600300000000 ] - [ -0.0052352500000000, 0.0017154300000000, 0.0004529600000000 ] - [ -0.0002070900000000, -0.0001677300000000, 0.0001732900000000 ] - [ -0.0001620600000000, -0.0002882100000000, -0.0006318200000000 ] - [ -0.0004622500000000, -0.0011815600000000, -0.0003187000000000 ] - [ -0.0033451400000000, -0.0054310200000000, -0.0003061200000000 ] - [ -0.0003508300000000, 0.0011516500000000, -0.0002350400000000 ] - [ 0.0011495500000000, -0.0003256700000000, 0.0012483200000000 ] - [ -0.0010839100000000, -0.0012779800000000, 0.0003061000000000 ] - [ -0.0000570400000000, -0.0000644800000000, 0.0006690400000000 ] - [ 0.0048556800000000, 0.0002462100000000, -0.0008027700000000 ] - [ 0.0004110500000000, -0.0002636800000000, 0.0004747200000000 ] - [ 0.0031057000000000, 0.0019591700000000, 0.0020769400000000 ] - [ -0.0001561600000000, 0.0006100100000000, -0.0004643800000000 ] - [ -0.0034789200000000, -0.0002109000000000, -0.0012397400000000 ] - [ -0.0009007400000000, -0.0004548300000000, 0.0003300900000000 ] - [ -0.0007012200000000, 0.0008907400000000, 0.0008675400000000 ] - [ -0.0003524500000000, 0.0001037800000000, -0.0001954900000000 ] - [ 0.0003217300000000, 0.0000819600000000, -0.0005067700000000 ] - [ -0.0020606600000000, -0.0001700700000000, -0.0003139800000000 ] - [ 0.0001647400000000, -0.0000432100000000, 0.0001217900000000 ] - [ 0.0004406200000000, 0.0009064600000000, -0.0010766400000000 ] - [ -0.0003520200000000, -0.0006312700000000, -0.0000399500000000 ] - [ 0.0001530100000000, 0.0004693100000000, 0.0002761300000000 ] - [ -0.0004713100000000, 0.0029218900000000, -0.0023092000000000 ] - [ -0.0012116300000000, 0.0001407300000000, -0.0001032500000000 ] - [ 0.0001071100000000, -0.0003465200000000, 0.0002246500000000 ] - [ 0.0006929000000000, 0.0004099000000000, -0.0003850200000000 ] - [ 0.0003912200000000, 0.0005097900000000, 0.0005721100000000 ] - [ -0.0005285600000000, 0.0009926600000000, 0.0008286100000000 ] - [ 0.0009560200000000, -0.0004175600000000, -0.0004899000000000 ] - [ -0.0000196200000000, -0.0005182300000000, -0.0002661000000000 ] - [ -0.0004228800000000, 0.0003760000000000, 0.0002216400000000 ] - [ -0.0007594400000000, 0.0000318600000000, 0.0000519700000000 ] - [ 0.0031708300000000, -0.0010102900000000, -0.0015774500000000 ] - [ -0.0007594600000000, -0.0021772800000000, -0.0020428900000000 ] - [ 0.0069726800000000, -0.0011508200000000, -0.0008555800000000 ] - [ 0.0016070700000000, -0.0049222300000000, -0.0007002600000000 ] - [ 0.0040847800000000, -0.0020646000000000, -0.0060440400000000 ] - [ 0.0027195800000000, -0.0001240500000000, 0.0006771600000000 ] - [ -0.0080780300000000, 0.0022940000000000, -0.0005062700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0044606700000000, -0.0564503900000000, -0.0019509000000000 ] - [ -0.0002509200000000, -0.0066443100000000, -0.0002623800000000 ] - [ 0.0002790800000000, 0.0031183000000000, 0.0003064900000000 ] - [ -0.0000765300000000, 0.0033225200000000, -0.0000116200000000 ] - [ 0.0004461000000000, 0.0007195100000000, -0.0001531700000000 ] - [ -0.0012235000000000, 0.0014911100000000, 0.0025543300000000 ] - [ 0.0003882900000000, 0.0011323900000000, -0.0000419300000000 ] - [ -0.0001245800000000, 0.0005253400000000, -0.0007313900000000 ] - [ 0.0001406900000000, 0.0006682400000000, -0.0005701300000000 ] - [ -0.0005379000000000, -0.0013133800000000, 0.0006467900000000 ] - [ 0.0017345100000000, 0.0021281400000000, 0.0030409500000000 ] - [ -0.0019413100000000, 0.0004598500000000, -0.0009590300000000 ] - [ 0.0001269800000000, 0.0009990100000000, -0.0000870000000000 ] - [ -0.0003233400000000, 0.0037805000000000, 0.0010639500000000 ] - [ 0.0001208500000000, 0.0010284300000000, 0.0000910000000000 ] - [ 0.0022463400000000, -0.0021483800000000, -0.0051848400000000 ] - [ 0.0002564200000000, 0.0039846500000000, -0.0002076000000000 ] - [ 0.0001671500000000, 0.0147834200000000, -0.0054243000000000 ] - [ -0.0047135400000000, 0.0065024400000000, -0.0065767600000000 ] - [ -0.0005114300000000, -0.0073673900000000, 0.0001164100000000 ] - [ -0.0004472700000000, 0.0029814000000000, 0.0019983600000000 ] - [ 0.0065854100000000, 0.0057772800000000, 0.0024120900000000 ] - [ -0.0001657100000000, 0.0032233600000000, -0.0000674200000000 ] - [ 0.0010603900000000, -0.0116403000000000, 0.0017439000000000 ] - [ -0.0003562900000000, 0.0034464700000000, -0.0010486200000000 ] - [ -0.0006158900000000, -0.0021718800000000, -0.0003911700000000 ] - [ 0.0133863800000000, 0.0013587600000000, 0.0007169400000000 ] - [ 0.0041207300000000, -0.0098084000000000, 0.0114338100000000 ] - [ -0.0010138100000000, 0.0041300900000000, 0.0010837400000000 ] - [ 0.0002481200000000, 0.0024539800000000, 0.0002805100000000 ] - [ -0.0092172600000000, 0.0094688600000000, 0.0154447800000000 ] - [ -0.0001661200000000, 0.0026462100000000, 0.0006405700000000 ] - [ 0.0007780200000000, 0.0029798700000000, -0.0000316800000000 ] - [ -0.0006188000000000, 0.0017726800000000, -0.0002103500000000 ] - [ 0.0095330800000000, 0.0013528000000000, -0.0117829000000000 ] - [ 0.0009526600000000, -0.0032725500000000, 0.0000001900000000 ] - [ 0.0009290600000000, 0.0047055200000000, -0.0016493100000000 ] - [ -0.0023155300000000, -0.0045508400000000, -0.0035129500000000 ] - [ -0.0003209400000000, 0.0049850600000000, -0.0003899700000000 ] - [ -0.0121368300000000, 0.0020220700000000, 0.0065657100000000 ] - [ -0.0010048800000000, 0.0055300600000000, 0.0033394200000000 ] - [ -0.0002755900000000, -0.0013351700000000, -0.0007175100000000 ] - [ -0.0006734800000000, -0.0022541300000000, 0.0001492700000000 ] - [ -0.0011053000000000, 0.0052535300000000, -0.0029815000000000 ] - [ 0.0006785500000000, -0.0017107300000000, 0.0009170000000000 ] - [ 0.0003908300000000, -0.0023981600000000, 0.0000714700000000 ] - [ -0.0006113000000000, 0.0026295800000000, 0.0009504200000000 ] - [ -0.0029224400000000, 0.0043916900000000, 0.0009721100000000 ] - [ -0.0011496900000000, -0.0027612300000000, 0.0011611300000000 ] - [ -0.0030968600000000, 0.0016186100000000, 0.0006084600000000 ] - [ -0.0002112000000000, -0.0012345600000000, 0.0002153700000000 ] - [ -0.0017640100000000, 0.0027258300000000, -0.0019170700000000 ] - [ -0.0009467500000000, 0.0035606100000000, 0.0021605300000000 ] - [ 0.0010689500000000, -0.0018470800000000, -0.0002645600000000 ] - [ 0.0002643000000000, -0.0012098600000000, 0.0003041100000000 ] - [ -0.0025174800000000, -0.0022898000000000, 0.0010320900000000 ] - [ -0.0011261300000000, 0.0087119800000000, -0.0020387300000000 ] - [ -0.0002763500000000, -0.0010887700000000, 0.0002421900000000 ] - [ 0.0000142800000000, -0.0018773500000000, -0.0012250600000000 ] - [ -0.0008859900000000, -0.0029879000000000, -0.0008347200000000 ] - [ 0.0023986200000000, -0.0034324500000000, -0.0014215200000000 ] - [ -0.0008630300000000, -0.0033111900000000, 0.0008073100000000 ] - [ 0.0004298200000000, 0.0006971800000000, 0.0015559400000000 ] - [ 0.0020668400000000, 0.0003670300000000, 0.0041998100000000 ] - [ -0.0001066300000000, -0.0014169300000000, -0.0001407900000000 ] - [ -0.0028277300000000, 0.0041670100000000, 0.0009804400000000 ] - [ 0.0002815600000000, -0.0021844100000000, 0.0002478400000000 ] - [ -0.0038019400000000, -0.0004938900000000, -0.0020455700000000 ] - [ -0.0009972300000000, -0.0029646000000000, -0.0000426400000000 ] - [ -0.0006990000000000, 0.0087632300000000, -0.0013835000000000 ] - [ -0.0006831800000000, -0.0024414800000000, 0.0016033200000000 ] - [ 0.0000929400000000, 0.0027552000000000, -0.0032461200000000 ] - [ -0.0007246500000000, -0.0012543600000000, -0.0006974100000000 ] - [ 0.0003198700000000, -0.0028947400000000, -0.0001552400000000 ] - [ -0.0006243300000000, -0.0024093700000000, 0.0005011400000000 ] - [ -0.0001363700000000, -0.0013728400000000, 0.0005451100000000 ] - [ -0.0008870700000000, 0.0022117600000000, 0.0000009000000000 ] - [ 0.0001078000000000, -0.0028175600000000, -0.0011231000000000 ] - [ -0.0001937300000000, -0.0015124700000000, 0.0010770000000000 ] - [ -0.0006128500000000, -0.0022950400000000, 0.0005850300000000 ] - [ -0.0002486300000000, -0.0020735700000000, -0.0005844600000000 ] - [ -0.0002254000000000, 0.0024660400000000, 0.0005574300000000 ] - [ 0.0007228300000000, 0.0009464800000000, -0.0009443100000000 ] - [ -0.0002102400000000, -0.0015096700000000, 0.0000681800000000 ] - [ -0.0001755800000000, -0.0021776700000000, -0.0014423600000000 ] - [ 0.0003406200000000, 0.0009451500000000, 0.0002185800000000 ] - [ 0.0010255600000000, -0.0023767800000000, 0.0009054800000000 ] - [ 0.0006646000000000, 0.0016940100000000, 0.0007062300000000 ] - [ -0.0001677100000000, 0.0014646500000000, -0.0007981600000000 ] - [ 0.0048536600000000, 0.0003931200000000, -0.0030194500000000 ] - [ -0.0002642600000000, -0.0040025700000000, -0.0033020800000000 ] - [ 0.0008685400000000, 0.0015242200000000, -0.0018862200000000 ] - [ 0.0022390500000000, -0.0028618500000000, -0.0001228100000000 ] - [ 0.0029980500000000, 0.0046794600000000, -0.0032234300000000 ] - [ 0.0019748700000000, 0.0020278300000000, 0.0009100500000000 ] - [ -0.0016685400000000, 0.0066934600000000, -0.0009301200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0045107200000000, 0.0563039800000000, 0.0020243500000000 ] - [ 0.0002498100000000, 0.0063533800000000, 0.0004693100000000 ] - [ -0.0002773600000000, -0.0034409800000000, -0.0001099800000000 ] - [ 0.0000841800000000, -0.0036432900000000, -0.0001881900000000 ] - [ -0.0004428400000000, -0.0004139900000000, -0.0000454300000000 ] - [ 0.0012245400000000, -0.0011903100000000, -0.0023496200000000 ] - [ -0.0003935400000000, -0.0008112100000000, -0.0001550300000000 ] - [ 0.0001200000000000, -0.0002040800000000, 0.0009350600000000 ] - [ -0.0000094500000000, -0.0006879000000000, 0.0001345600000000 ] - [ 0.0004051800000000, 0.0013325900000000, -0.0002122500000000 ] - [ -0.0018757600000000, -0.0021464200000000, -0.0035059700000000 ] - [ 0.0018232700000000, -0.0004725800000000, 0.0014015500000000 ] - [ 0.0000033100000000, -0.0009869100000000, -0.0003477400000000 ] - [ 0.0004499500000000, -0.0037671200000000, -0.0006153300000000 ] - [ 0.0000076500000000, -0.0010178200000000, 0.0003436100000000 ] - [ -0.0023693100000000, 0.0022073800000000, 0.0047494500000000 ] - [ -0.0005001100000000, -0.0049076600000000, 0.0003829000000000 ] - [ 0.0000760200000000, -0.0140119400000000, 0.0053071100000000 ] - [ 0.0044419700000000, -0.0056033500000000, 0.0067120300000000 ] - [ 0.0007577200000000, 0.0064776100000000, 0.0000489100000000 ] - [ 0.0006869700000000, -0.0020693300000000, -0.0018375200000000 ] - [ -0.0067719200000000, -0.0048791500000000, -0.0025742700000000 ] - [ -0.0000714800000000, -0.0041445900000000, -0.0001050400000000 ] - [ -0.0008202900000000, 0.0107400700000000, -0.0018922000000000 ] - [ 0.0008040500000000, -0.0027144500000000, 0.0009989300000000 ] - [ 0.0001748800000000, 0.0029157600000000, 0.0004508500000000 ] - [ -0.0132751000000000, 0.0001974000000000, -0.0008337500000000 ] - [ -0.0045626300000000, 0.0104682200000000, -0.0114831500000000 ] - [ 0.0005762200000000, -0.0048794400000000, -0.0011481000000000 ] - [ 0.0001943300000000, -0.0017194700000000, -0.0002245100000000 ] - [ 0.0095062300000000, -0.0079463800000000, -0.0155098900000000 ] - [ -0.0000266100000000, -0.0042175900000000, -0.0005205100000000 ] - [ -0.0012298700000000, -0.0037255000000000, 0.0000903800000000 ] - [ 0.0004226400000000, -0.0033419700000000, 0.0000949400000000 ] - [ -0.0090448300000000, -0.0021301800000000, 0.0116953600000000 ] - [ -0.0007538200000000, 0.0017255300000000, -0.0001190500000000 ] - [ -0.0011167900000000, -0.0031569700000000, 0.0017464300000000 ] - [ 0.0025091400000000, 0.0030797800000000, 0.0036315100000000 ] - [ 0.0001194900000000, -0.0034305900000000, 0.0002641000000000 ] - [ 0.0125264500000000, -0.0028287000000000, -0.0065132300000000 ] - [ -0.0001495000000000, -0.0052433600000000, -0.0029722500000000 ] - [ 0.0002418700000000, 0.0018871900000000, 0.0004003400000000 ] - [ -0.0002574300000000, 0.0021546000000000, 0.0001214300000000 ] - [ 0.0011203800000000, -0.0052779200000000, 0.0022382800000000 ] - [ -0.0012046200000000, 0.0019598000000000, -0.0012433300000000 ] - [ -0.0004219800000000, 0.0018612800000000, 0.0002504700000000 ] - [ -0.0001222700000000, -0.0026801800000000, 0.0000492200000000 ] - [ 0.0028963400000000, -0.0041681400000000, -0.0015765600000000 ] - [ 0.0006251500000000, 0.0025254600000000, -0.0008332300000000 ] - [ 0.0038904700000000, -0.0019947600000000, -0.0002696700000000 ] - [ -0.0007209200000000, 0.0013448700000000, 0.0000543500000000 ] - [ 0.0029399900000000, -0.0028651000000000, 0.0024558400000000 ] - [ 0.0010238600000000, -0.0032715400000000, -0.0031294300000000 ] - [ 0.0001020500000000, 0.0020028100000000, 0.0008105600000000 ] - [ -0.0004000700000000, 0.0010939400000000, -0.0008595800000000 ] - [ 0.0017871500000000, 0.0023326400000000, -0.0000315100000000 ] - [ 0.0017261300000000, -0.0090704400000000, 0.0022374200000000 ] - [ 0.0001437000000000, 0.0009723800000000, 0.0003078000000000 ] - [ -0.0000922800000000, 0.0021723400000000, 0.0002656500000000 ] - [ 0.0003659300000000, 0.0027515900000000, 0.0005125100000000 ] - [ -0.0022711500000000, 0.0026389100000000, 0.0010789500000000 ] - [ 0.0008162100000000, 0.0027604500000000, -0.0011201300000000 ] - [ -0.0005071700000000, -0.0009857000000000, -0.0005978100000000 ] - [ -0.0015595400000000, -0.0001430400000000, -0.0039162100000000 ] - [ 0.0001856300000000, 0.0011276300000000, 0.0011073500000000 ] - [ 0.0033698200000000, -0.0044341400000000, -0.0013086700000000 ] - [ 0.0004529000000000, 0.0021485800000000, 0.0007555800000000 ] - [ 0.0038603000000000, -0.0000566400000000, 0.0023774500000000 ] - [ 0.0021822700000000, 0.0031282100000000, -0.0005014300000000 ] - [ -0.0000075400000000, -0.0088118000000000, 0.0004205500000000 ] - [ -0.0004922200000000, 0.0022968700000000, -0.0010697000000000 ] - [ 0.0000373300000000, -0.0028615000000000, 0.0026972600000000 ] - [ -0.0004493500000000, 0.0011027500000000, 0.0001559100000000 ] - [ 0.0004135200000000, 0.0028609600000000, -0.0008501900000000 ] - [ -0.0003079100000000, 0.0023084700000000, -0.0007626300000000 ] - [ 0.0001047000000000, 0.0019255500000000, -0.0002311000000000 ] - [ 0.0009214200000000, -0.0016755000000000, 0.0003174700000000 ] - [ 0.0000232300000000, 0.0029426900000000, 0.0005800900000000 ] - [ 0.0001187300000000, 0.0018069600000000, -0.0001179200000000 ] - [ 0.0013424600000000, 0.0023610800000000, -0.0015869100000000 ] - [ -0.0006849500000000, 0.0021834400000000, 0.0003106100000000 ] - [ 0.0002606000000000, -0.0019409300000000, -0.0008700000000000 ] - [ -0.0002026300000000, -0.0007135600000000, 0.0006258400000000 ] - [ 0.0003449300000000, 0.0016279000000000, 0.0004843100000000 ] - [ -0.0003505400000000, 0.0024297200000000, 0.0017664900000000 ] - [ -0.0002091300000000, -0.0010611900000000, 0.0003343700000000 ] - [ -0.0009545600000000, 0.0020925600000000, -0.0018760200000000 ] - [ 0.0005057400000000, -0.0018446400000000, -0.0012509100000000 ] - [ 0.0010972400000000, -0.0013704500000000, 0.0010696200000000 ] - [ -0.0039328300000000, -0.0005088800000000, 0.0027726600000000 ] - [ -0.0004742600000000, 0.0040454000000000, 0.0023175200000000 ] - [ -0.0020591300000000, -0.0013642400000000, 0.0013501400000000 ] - [ -0.0014864400000000, 0.0029193900000000, 0.0011266000000000 ] - [ -0.0029617100000000, -0.0043454000000000, 0.0042125200000000 ] - [ -0.0010394300000000, -0.0019450500000000, -0.0011830500000000 ] - [ 0.0013079200000000, -0.0064441800000000, 0.0014025100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0037350600000000, -0.0021776700000000, -0.0717129400000000 ] - [ -0.0008132300000000, 0.0002104800000000, -0.0016052000000000 ] - [ 0.0002718200000000, -0.0003648000000000, -0.0004512500000000 ] - [ -0.0001531200000000, -0.0000678700000000, -0.0009070000000000 ] - [ 0.0002171000000000, 0.0002162000000000, 0.0031145900000000 ] - [ -0.0016434000000000, 0.0026169200000000, 0.0039775600000000 ] - [ -0.0003167400000000, 0.0000940000000000, 0.0024837100000000 ] - [ 0.0003633800000000, -0.0006791600000000, 0.0009063300000000 ] - [ -0.0001178800000000, -0.0003937600000000, -0.0002420800000000 ] - [ -0.0007153900000000, 0.0003359700000000, 0.0018097500000000 ] - [ 0.0018589000000000, 0.0033355600000000, 0.0007666700000000 ] - [ 0.0002298000000000, -0.0007562300000000, -0.0009336800000000 ] - [ 0.0001543900000000, 0.0001556700000000, -0.0001617600000000 ] - [ -0.0003165000000000, 0.0014968100000000, -0.0009363800000000 ] - [ 0.0000812000000000, -0.0001244300000000, 0.0006629800000000 ] - [ -0.0053427400000000, -0.0049074000000000, 0.0073817900000000 ] - [ -0.0005573200000000, -0.0002936100000000, 0.0002032300000000 ] - [ 0.0017597100000000, -0.0029883300000000, -0.0037203000000000 ] - [ 0.0063214900000000, -0.0069091200000000, 0.0022772700000000 ] - [ -0.0002615700000000, -0.0016279300000000, 0.0012530100000000 ] - [ -0.0009089500000000, 0.0017872700000000, 0.0003914700000000 ] - [ 0.0040089500000000, 0.0029832100000000, -0.0058687700000000 ] - [ -0.0001683300000000, -0.0003674300000000, 0.0010030600000000 ] - [ -0.0005811200000000, -0.0013172600000000, 0.0187913200000000 ] - [ 0.0005072000000000, -0.0000247200000000, 0.0002760200000000 ] - [ 0.0015647900000000, 0.0000933900000000, 0.0030373500000000 ] - [ -0.0030528700000000, -0.0003075300000000, -0.0043456600000000 ] - [ 0.0089402600000000, 0.0122936700000000, 0.0185917000000000 ] - [ -0.0004532100000000, 0.0020988500000000, -0.0007035800000000 ] - [ 0.0001895000000000, 0.0005298300000000, 0.0009121300000000 ] - [ -0.0101098000000000, 0.0175593500000000, -0.0024534200000000 ] - [ 0.0000726700000000, 0.0004235200000000, 0.0011295100000000 ] - [ -0.0005028400000000, -0.0010137500000000, -0.0007812700000000 ] - [ 0.0001649700000000, -0.0011747100000000, 0.0008804200000000 ] - [ -0.0160244800000000, -0.0105036200000000, 0.0065399500000000 ] - [ 0.0017158300000000, -0.0005338700000000, 0.0033420300000000 ] - [ -0.0006401700000000, -0.0020315700000000, -0.0022120200000000 ] - [ 0.0056721900000000, -0.0107913200000000, 0.0105264600000000 ] - [ -0.0001909500000000, 0.0016241000000000, -0.0022065100000000 ] - [ -0.0054127400000000, 0.0046345500000000, -0.0122509700000000 ] - [ 0.0000234100000000, 0.0026837900000000, 0.0014902700000000 ] - [ -0.0001811300000000, -0.0000161600000000, -0.0010867600000000 ] - [ -0.0008282200000000, -0.0008417500000000, 0.0007871900000000 ] - [ -0.0020755900000000, -0.0041782400000000, 0.0021876300000000 ] - [ -0.0005044500000000, 0.0008339400000000, -0.0021295100000000 ] - [ -0.0006905300000000, 0.0006890700000000, 0.0019914900000000 ] - [ -0.0006607900000000, -0.0003267300000000, -0.0008324800000000 ] - [ 0.0030221500000000, 0.0017930300000000, 0.0067708300000000 ] - [ 0.0000949200000000, 0.0006484100000000, 0.0003845200000000 ] - [ 0.0015184400000000, 0.0017846500000000, 0.0049474100000000 ] - [ -0.0005011100000000, 0.0001086700000000, -0.0002606100000000 ] - [ -0.0040435900000000, -0.0021810600000000, -0.0014812500000000 ] - [ 0.0033873900000000, 0.0007552700000000, -0.0036294000000000 ] - [ 0.0010082600000000, -0.0006933100000000, 0.0003137900000000 ] - [ -0.0001377400000000, 0.0002309300000000, -0.0008547700000000 ] - [ 0.0002870500000000, 0.0008124100000000, 0.0010210200000000 ] - [ 0.0001433400000000, 0.0021127700000000, 0.0094501500000000 ] - [ -0.0000220300000000, -0.0000079300000000, -0.0003374800000000 ] - [ -0.0001244700000000, -0.0004045000000000, -0.0009833600000000 ] - [ -0.0002146800000000, -0.0003787600000000, 0.0004524200000000 ] - [ 0.0003252900000000, -0.0031694600000000, 0.0081199300000000 ] - [ 0.0003647500000000, -0.0005185400000000, 0.0020915600000000 ] - [ -0.0005235100000000, -0.0001385000000000, -0.0005773300000000 ] - [ 0.0000535300000000, 0.0049447900000000, -0.0016640400000000 ] - [ 0.0000243300000000, -0.0005932600000000, 0.0000155000000000 ] - [ 0.0012030300000000, 0.0005070700000000, 0.0021243800000000 ] - [ 0.0002882200000000, 0.0000084000000000, 0.0001935400000000 ] - [ 0.0000075700000000, -0.0011812500000000, 0.0028236300000000 ] - [ 0.0006855200000000, 0.0005393300000000, 0.0000043800000000 ] - [ -0.0016773200000000, 0.0017077500000000, 0.0015967500000000 ] - [ -0.0004486600000000, 0.0002920900000000, 0.0001613600000000 ] - [ 0.0006811500000000, -0.0010247400000000, -0.0076171900000000 ] - [ -0.0006107900000000, -0.0001928900000000, -0.0008220200000000 ] - [ 0.0002366800000000, -0.0003619500000000, -0.0004984600000000 ] - [ -0.0002915900000000, 0.0016560900000000, 0.0003086900000000 ] - [ 0.0001281600000000, 0.0001506000000000, -0.0005629700000000 ] - [ -0.0002093500000000, 0.0011595500000000, -0.0026411400000000 ] - [ -0.0001737000000000, -0.0002649300000000, 0.0008667700000000 ] - [ 0.0000210500000000, 0.0002539500000000, 0.0006615100000000 ] - [ 0.0025097100000000, 0.0035827100000000, -0.0006393000000000 ] - [ -0.0004126600000000, -0.0008849800000000, -0.0004909500000000 ] - [ 0.0008979600000000, 0.0001138100000000, -0.0069388900000000 ] - [ 0.0001195900000000, 0.0000665600000000, -0.0013847100000000 ] - [ 0.0002104300000000, 0.0000267000000000, 0.0010032900000000 ] - [ -0.0010589300000000, -0.0010606700000000, -0.0005415800000000 ] - [ -0.0003922400000000, -0.0002081000000000, -0.0024346500000000 ] - [ -0.0002331900000000, 0.0002622500000000, -0.0000608200000000 ] - [ -0.0013699900000000, 0.0007772300000000, -0.0031355300000000 ] - [ -0.0012584700000000, -0.0010361600000000, -0.0027208400000000 ] - [ 0.0041526700000000, -0.0026903400000000, 0.0002661900000000 ] - [ 0.0001631700000000, -0.0050528900000000, -0.0006083400000000 ] - [ 0.0003368600000000, -0.0003573200000000, 0.0033934000000000 ] - [ 0.0011578300000000, -0.0014230300000000, 0.0030876700000000 ] - [ 0.0068116700000000, -0.0031902900000000, 0.0017390000000000 ] - [ -0.0022101300000000, 0.0023522800000000, -0.0015831700000000 ] - [ 0.0014448600000000, -0.0016096500000000, 0.0094977500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0043073300000000, 0.0017999500000000, 0.0716956800000000 ] - [ 0.0008197000000000, -0.0005212000000000, 0.0018301500000000 ] - [ -0.0002678100000000, 0.0000517600000000, 0.0006553900000000 ] - [ 0.0001591300000000, -0.0002443000000000, 0.0007082200000000 ] - [ -0.0002073700000000, 0.0001083100000000, -0.0033132000000000 ] - [ 0.0016374200000000, -0.0022871600000000, -0.0037808000000000 ] - [ 0.0003103600000000, 0.0002070200000000, -0.0026801300000000 ] - [ -0.0003652800000000, 0.0009873000000000, -0.0007139700000000 ] - [ 0.0002499500000000, 0.0003799900000000, -0.0001908200000000 ] - [ 0.0005902100000000, -0.0003244500000000, -0.0013721300000000 ] - [ -0.0020003000000000, -0.0033694600000000, -0.0011926700000000 ] - [ -0.0003620200000000, 0.0007433800000000, 0.0013595800000000 ] - [ -0.0000233700000000, -0.0001393800000000, -0.0002754200000000 ] - [ 0.0004422500000000, -0.0015152800000000, 0.0013661200000000 ] - [ 0.0000475400000000, 0.0001391300000000, -0.0002272100000000 ] - [ 0.0051421800000000, 0.0048606800000000, -0.0077644400000000 ] - [ 0.0003163800000000, -0.0006156200000000, -0.0000407300000000 ] - [ -0.0015358400000000, 0.0039356900000000, 0.0035049600000000 ] - [ -0.0065977400000000, 0.0078478500000000, -0.0020779500000000 ] - [ 0.0005168200000000, 0.0007173200000000, -0.0011076200000000 ] - [ 0.0011513600000000, -0.0008725100000000, -0.0002074800000000 ] - [ -0.0042464800000000, -0.0020802600000000, 0.0056714600000000 ] - [ -0.0000703300000000, -0.0005431900000000, -0.0011710300000000 ] - [ 0.0008352200000000, 0.0004156400000000, -0.0190826300000000 ] - [ -0.0000629700000000, 0.0007638400000000, -0.0003396400000000 ] - [ -0.0020251900000000, 0.0006524700000000, -0.0029756900000000 ] - [ 0.0033205200000000, 0.0018868800000000, 0.0042410600000000 ] - [ -0.0092628700000000, -0.0113756600000000, -0.0184884000000000 ] - [ 0.0000115100000000, -0.0028411600000000, 0.0006578500000000 ] - [ 0.0002533400000000, 0.0002079000000000, -0.0008539800000000 ] - [ 0.0103794300000000, -0.0161128100000000, 0.0026437600000000 ] - [ -0.0002691100000000, -0.0019804700000000, -0.0010139200000000 ] - [ 0.0000628500000000, 0.0002879000000000, 0.0008393600000000 ] - [ -0.0003616500000000, -0.0003824700000000, -0.0009993200000000 ] - [ 0.0166145900000000, 0.0098809100000000, -0.0066099000000000 ] - [ -0.0015397700000000, -0.0010289400000000, -0.0034603500000000 ] - [ 0.0004447300000000, 0.0035979500000000, 0.0023364700000000 ] - [ -0.0054222000000000, 0.0091647500000000, -0.0103461200000000 ] - [ -0.0000004300000000, -0.0000755700000000, 0.0020911500000000 ] - [ 0.0059154400000000, -0.0054027600000000, 0.0122052800000000 ] - [ -0.0011599800000000, -0.0023359500000000, -0.0013313200000000 ] - [ 0.0001479100000000, 0.0005598600000000, 0.0007702000000000 ] - [ -0.0001072800000000, 0.0007380200000000, -0.0005168900000000 ] - [ 0.0020545100000000, 0.0039944300000000, -0.0029460900000000 ] - [ -0.0000193400000000, -0.0005953100000000, 0.0018033000000000 ] - [ 0.0006592700000000, -0.0012321200000000, -0.0016812900000000 ] - [ -0.0000676900000000, 0.0002827700000000, 0.0018319200000000 ] - [ -0.0031460600000000, -0.0016424000000000, -0.0073687000000000 ] - [ -0.0006185900000000, -0.0008912300000000, -0.0000628500000000 ] - [ -0.0006397000000000, -0.0019553300000000, -0.0046460000000000 ] - [ -0.0004310400000000, -0.0000062400000000, 0.0005299400000000 ] - [ 0.0051911900000000, 0.0020078000000000, 0.0020259800000000 ] - [ -0.0033325700000000, -0.0004796400000000, 0.0026643100000000 ] - [ 0.0001653200000000, 0.0008455800000000, 0.0002258100000000 ] - [ 0.0000036400000000, -0.0003448600000000, 0.0003062600000000 ] - [ -0.0010384000000000, -0.0007858400000000, -0.0000147100000000 ] - [ 0.0005507200000000, -0.0026977100000000, -0.0098011400000000 ] - [ -0.0001106000000000, -0.0001063300000000, 0.0008893700000000 ] - [ 0.0000466000000000, 0.0006971800000000, 0.0000167800000000 ] - [ -0.0003079500000000, 0.0001394200000000, -0.0007756600000000 ] - [ -0.0002771600000000, 0.0025966200000000, -0.0084841900000000 ] - [ -0.0003970400000000, -0.0000265800000000, -0.0024102100000000 ] - [ 0.0004483900000000, -0.0001538700000000, 0.0015286600000000 ] - [ 0.0004727600000000, -0.0046561100000000, 0.0019934700000000 ] - [ 0.0000545300000000, 0.0003039400000000, 0.0009446100000000 ] - [ -0.0006980500000000, -0.0007416400000000, -0.0024357500000000 ] - [ 0.0004452200000000, -0.0000517000000000, 0.0008082200000000 ] - [ 0.0000133600000000, 0.0006280600000000, -0.0025279700000000 ] - [ 0.0004881600000000, -0.0003965400000000, -0.0005459600000000 ] - [ 0.0011172100000000, -0.0017869300000000, -0.0020719600000000 ] - [ -0.0007254200000000, -0.0004443800000000, 0.0003889400000000 ] - [ -0.0005548200000000, 0.0008815000000000, 0.0070646100000000 ] - [ -0.0005641500000000, 0.0000396400000000, 0.0002772800000000 ] - [ 0.0004969200000000, 0.0003169400000000, -0.0005028100000000 ] - [ -0.0006390900000000, -0.0017658200000000, -0.0005806900000000 ] - [ -0.0001613900000000, 0.0003935900000000, 0.0008819000000000 ] - [ 0.0002515400000000, -0.0006120300000000, 0.0029618100000000 ] - [ 0.0003073600000000, 0.0003777900000000, -0.0014229000000000 ] - [ -0.0000989400000000, 0.0000344600000000, 0.0003048600000000 ] - [ -0.0017868000000000, -0.0035467700000000, -0.0003702500000000 ] - [ -0.0005185900000000, 0.0009873500000000, 0.0002218000000000 ] - [ -0.0008739100000000, 0.0004427600000000, 0.0066193500000000 ] - [ 0.0004087900000000, 0.0001802500000000, 0.0010563900000000 ] - [ -0.0000789400000000, 0.0000863800000000, -0.0004570500000000 ] - [ 0.0005363800000000, 0.0013005300000000, 0.0008697200000000 ] - [ 0.0005265600000000, 0.0000909900000000, 0.0029879100000000 ] - [ 0.0003119300000000, -0.0005552800000000, -0.0008935600000000 ] - [ 0.0025612000000000, -0.0009435800000000, 0.0025976300000000 ] - [ 0.0022051500000000, 0.0011513500000000, 0.0029995100000000 ] - [ -0.0032325400000000, 0.0025998200000000, -0.0005524200000000 ] - [ -0.0009074100000000, 0.0051146600000000, -0.0004047100000000 ] - [ -0.0015267100000000, 0.0005082600000000, -0.0039158000000000 ] - [ -0.0004243100000000, 0.0014776200000000, -0.0020683200000000 ] - [ -0.0067791600000000, 0.0034977700000000, -0.0006685000000000 ] - [ 0.0031115500000000, -0.0022364400000000, 0.0013157200000000 ] - [ -0.0016454100000000, 0.0017913100000000, -0.0089495200000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007918400000000, -0.0000827900000000, -0.0002829800000000 ] - [ -0.0012788300000000, -0.0005396400000000, 0.0004764600000000 ] - [ 0.0022943700000000, 0.0017280900000000, 0.0003993400000000 ] - [ -0.0011669300000000, -0.0019626300000000, -0.0020299100000000 ] - [ -0.0010571400000000, 0.0024650200000000, 0.0051404500000000 ] - [ 0.0007340300000000, -0.0003157300000000, -0.0005567000000000 ] - [ 0.0003159600000000, 0.0000955400000000, -0.0000103500000000 ] - [ -0.0002803100000000, 0.0001004400000000, 0.0000827400000000 ] - [ -0.0498089400000000, -0.0018805000000000, -0.0110262700000000 ] - [ -0.0002960700000000, 0.0000971700000000, 0.0002755300000000 ] - [ 0.0000499500000000, -0.0000075400000000, -0.0001956500000000 ] - [ -0.0001543200000000, -0.0000412800000000, 0.0002008300000000 ] - [ -0.0002916600000000, 0.0000792900000000, -0.0002648200000000 ] - [ 0.0009651900000000, 0.0000364400000000, 0.0000797300000000 ] - [ 0.0011823000000000, 0.0001204600000000, 0.0004704700000000 ] - [ 0.0000488200000000, -0.0000577300000000, -0.0002311500000000 ] - [ 0.0005085100000000, 0.0002879700000000, 0.0002532900000000 ] - [ 0.0005067700000000, 0.0004269800000000, -0.0001973200000000 ] - [ 0.0138193400000000, -0.0064212700000000, -0.0001687000000000 ] - [ -0.0005160400000000, -0.0006067500000000, -0.0000380600000000 ] - [ -0.0005325000000000, 0.0003066500000000, 0.0001426600000000 ] - [ -0.0018692100000000, 0.0016821600000000, -0.0031133300000000 ] - [ -0.0015748100000000, -0.0043150900000000, 0.0037535800000000 ] - [ 0.0014168900000000, -0.0003795900000000, 0.0002923400000000 ] - [ 0.0005735700000000, 0.0001911700000000, 0.0000501300000000 ] - [ 0.0004648400000000, -0.0016245600000000, -0.0020907400000000 ] - [ 0.0002160800000000, 0.0006919100000000, -0.0000785500000000 ] - [ 0.0000539600000000, 0.0005267900000000, -0.0000849800000000 ] - [ 0.0003594800000000, -0.0013129800000000, -0.0002014200000000 ] - [ -0.0003602400000000, 0.0017700800000000, -0.0001528700000000 ] - [ 0.0000077000000000, 0.0007654100000000, -0.0000072000000000 ] - [ 0.0005984400000000, -0.0007911300000000, 0.0006390500000000 ] - [ -0.0003961100000000, -0.0001862500000000, 0.0001018600000000 ] - [ -0.0006571200000000, 0.0030623700000000, -0.0062485100000000 ] - [ 0.0039227100000000, 0.0074518200000000, -0.0007297400000000 ] - [ 0.0003337100000000, -0.0013330400000000, -0.0002104400000000 ] - [ 0.0166020400000000, -0.0027054200000000, -0.0041796600000000 ] - [ -0.0000003100000000, -0.0007045500000000, 0.0001133300000000 ] - [ -0.0000478000000000, 0.0019725200000000, 0.0078283000000000 ] - [ -0.0004072800000000, -0.0016466100000000, 0.0009894200000000 ] - [ -0.0040551600000000, -0.0005034400000000, 0.0000878200000000 ] - [ -0.0003972600000000, 0.0004701200000000, -0.0011806000000000 ] - [ 0.0025900500000000, -0.0001072500000000, -0.0011810000000000 ] - [ -0.0004502100000000, -0.0002822100000000, -0.0002030200000000 ] - [ -0.0025018100000000, -0.0000630700000000, 0.0027824900000000 ] - [ 0.0154573300000000, 0.0016765200000000, 0.0088071800000000 ] - [ -0.0004222400000000, 0.0012286500000000, 0.0009049300000000 ] - [ -0.0002222800000000, -0.0020097700000000, 0.0010103400000000 ] - [ 0.0002162100000000, 0.0032790200000000, -0.0003204600000000 ] - [ 0.0003053600000000, -0.0000258800000000, 0.0001498400000000 ] - [ 0.0040541400000000, -0.0001962600000000, -0.0002298900000000 ] - [ 0.0006979600000000, -0.0005649200000000, 0.0001684400000000 ] - [ -0.0000485500000000, -0.0018125400000000, -0.0011572300000000 ] - [ 0.0008310900000000, 0.0010512400000000, 0.0002713800000000 ] - [ -0.0001712100000000, 0.0003339200000000, -0.0006279400000000 ] - [ -0.0003390700000000, -0.0000386700000000, 0.0004672200000000 ] - [ 0.0001046600000000, -0.0002124300000000, 0.0001479700000000 ] - [ -0.0000461300000000, -0.0005054900000000, 0.0004064100000000 ] - [ -0.0007095600000000, 0.0007254200000000, -0.0007080100000000 ] - [ -0.0010788600000000, -0.0013525600000000, -0.0020381100000000 ] - [ -0.0000136200000000, -0.0002724500000000, -0.0000851100000000 ] - [ -0.0017878500000000, -0.0003136300000000, 0.0029287200000000 ] - [ 0.0027816600000000, 0.0000633100000000, 0.0009057700000000 ] - [ 0.0002238600000000, 0.0001331000000000, 0.0001510200000000 ] - [ 0.0000908200000000, -0.0005500000000000, 0.0004656900000000 ] - [ 0.0002860100000000, 0.0000083400000000, -0.0001693400000000 ] - [ 0.0004212300000000, -0.0014699300000000, 0.0011235500000000 ] - [ 0.0000441200000000, -0.0001975200000000, 0.0001995500000000 ] - [ 0.0004878300000000, -0.0002271400000000, -0.0003162600000000 ] - [ -0.0004299100000000, -0.0001610700000000, -0.0004922100000000 ] - [ -0.0010294400000000, -0.0001681400000000, 0.0002393900000000 ] - [ -0.0004986300000000, -0.0001197300000000, -0.0003889700000000 ] - [ 0.0003451000000000, -0.0000978500000000, -0.0002938900000000 ] - [ 0.0002931200000000, 0.0001662600000000, -0.0005040600000000 ] - [ -0.0052390700000000, -0.0003520200000000, -0.0003109600000000 ] - [ 0.0003690500000000, -0.0002456700000000, 0.0007938300000000 ] - [ 0.0000099600000000, 0.0004290100000000, 0.0002667700000000 ] - [ -0.0006069800000000, 0.0003180400000000, -0.0001018700000000 ] - [ 0.0002693800000000, 0.0000108600000000, 0.0005473000000000 ] - [ 0.0040350900000000, -0.0003649700000000, -0.0000380700000000 ] - [ -0.0013158900000000, 0.0000235000000000, -0.0002077400000000 ] - [ -0.0000121400000000, 0.0002041700000000, -0.0002154900000000 ] - [ 0.0003718700000000, 0.0003500700000000, -0.0002209000000000 ] - [ 0.0005309400000000, -0.0001837500000000, 0.0001461000000000 ] - [ -0.0002528900000000, 0.0003205900000000, 0.0000161300000000 ] - [ 0.0007282200000000, 0.0001035400000000, 0.0012852100000000 ] - [ -0.0000661200000000, 0.0000899900000000, -0.0003663500000000 ] - [ -0.0002771300000000, 0.0010199000000000, 0.0003746100000000 ] - [ 0.0001620400000000, 0.0001523000000000, 0.0001233100000000 ] - [ 0.0006741400000000, -0.0000193200000000, -0.0001101200000000 ] - [ -0.0004553100000000, 0.0002600800000000, -0.0004959400000000 ] - [ 0.0005129000000000, 0.0001677500000000, -0.0005521000000000 ] - [ 0.0001863800000000, 0.0009884000000000, -0.0011252300000000 ] - [ 0.0000791700000000, 0.0005855900000000, 0.0002950800000000 ] - [ 0.0006459200000000, 0.0000791600000000, -0.0001477400000000 ] - [ -0.0004491600000000, 0.0012356200000000, -0.0004676400000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007978100000000, -0.0002334900000000, 0.0000850900000000 ] - [ 0.0012765500000000, 0.0002333300000000, -0.0002813400000000 ] - [ -0.0022861100000000, -0.0020364100000000, -0.0001917900000000 ] - [ 0.0011834300000000, 0.0016474600000000, 0.0018292000000000 ] - [ 0.0010933300000000, -0.0021508400000000, -0.0053447500000000 ] - [ -0.0007298000000000, 0.0006270300000000, 0.0007490500000000 ] - [ -0.0003203900000000, 0.0002190900000000, -0.0001890300000000 ] - [ 0.0002758400000000, 0.0002135600000000, 0.0001164000000000 ] - [ 0.0498178400000000, 0.0019233900000000, 0.0099231600000000 ] - [ 0.0001678800000000, -0.0000822100000000, 0.0001600900000000 ] - [ -0.0001788700000000, -0.0000053100000000, -0.0002400200000000 ] - [ 0.0000246100000000, 0.0000271600000000, 0.0002347700000000 ] - [ 0.0004232900000000, -0.0000645800000000, -0.0001699100000000 ] - [ -0.0008404100000000, -0.0000508100000000, 0.0003560000000000 ] - [ -0.0010516100000000, -0.0001019400000000, -0.0000361800000000 ] - [ -0.0001771300000000, 0.0000733900000000, -0.0002045200000000 ] - [ -0.0007502900000000, -0.0012018300000000, -0.0000865600000000 ] - [ -0.0002673300000000, 0.0004854000000000, 0.0000268600000000 ] - [ -0.0139286100000000, 0.0072451300000000, 0.0003532500000000 ] - [ 0.0007571500000000, -0.0003051200000000, 0.0002086000000000 ] - [ 0.0007729900000000, 0.0006051500000000, 0.0000274400000000 ] - [ 0.0016501600000000, -0.0007717100000000, 0.0029485500000000 ] - [ 0.0013599800000000, 0.0034071100000000, -0.0039299900000000 ] - [ -0.0011792700000000, -0.0005356700000000, -0.0004648300000000 ] - [ -0.0001290300000000, 0.0005496700000000, -0.0001068800000000 ] - [ -0.0009189100000000, 0.0023658900000000, 0.0021627800000000 ] - [ -0.0000200600000000, 0.0008677700000000, -0.0000394200000000 ] - [ -0.0004964800000000, 0.0002111200000000, 0.0000281000000000 ] - [ -0.0008021200000000, 0.0005750100000000, 0.0001433100000000 ] - [ 0.0007991300000000, -0.0010270400000000, 0.0002093400000000 ] - [ 0.0001903600000000, 0.0007934800000000, 0.0001245100000000 ] - [ -0.0007920200000000, -0.0007689800000000, -0.0005237100000000 ] - [ -0.0000476400000000, -0.0005549300000000, -0.0000444100000000 ] - [ 0.0004094700000000, -0.0045902900000000, 0.0060856400000000 ] - [ -0.0034946100000000, -0.0082044100000000, 0.0006704000000000 ] - [ -0.0001395900000000, -0.0002243100000000, 0.0000935600000000 ] - [ -0.0170262000000000, 0.0043208700000000, 0.0043438000000000 ] - [ 0.0001978500000000, -0.0008559400000000, 0.0000036500000000 ] - [ -0.0001329400000000, -0.0004108200000000, -0.0079623400000000 ] - [ 0.0008475800000000, 0.0009138100000000, -0.0009277800000000 ] - [ 0.0028697900000000, 0.0006602400000000, 0.0004554400000000 ] - [ 0.0003619300000000, 0.0000736300000000, 0.0008678500000000 ] - [ -0.0035173300000000, 0.0000032700000000, 0.0014615900000000 ] - [ 0.0003725900000000, -0.0000076500000000, -0.0007617300000000 ] - [ 0.0019675500000000, 0.0003039000000000, -0.0030698400000000 ] - [ -0.0147045300000000, -0.0021126300000000, -0.0078798100000000 ] - [ -0.0003095300000000, -0.0012781600000000, 0.0000935500000000 ] - [ 0.0000850000000000, 0.0021350500000000, -0.0015668200000000 ] - [ -0.0009264600000000, -0.0034408200000000, 0.0006642900000000 ] - [ 0.0006275200000000, -0.0000783900000000, 0.0001201800000000 ] - [ -0.0049920200000000, 0.0002847100000000, 0.0005357200000000 ] - [ 0.0004757200000000, 0.0004128000000000, 0.0003745500000000 ] - [ 0.0001235800000000, 0.0021102700000000, 0.0001965600000000 ] - [ 0.0003420100000000, -0.0008994400000000, 0.0002724400000000 ] - [ 0.0000381600000000, -0.0004507700000000, 0.0000765200000000 ] - [ -0.0003940600000000, 0.0000821200000000, 0.0005354700000000 ] - [ 0.0004194900000000, -0.0000274300000000, 0.0001759300000000 ] - [ -0.0000865100000000, 0.0003879200000000, 0.0001454300000000 ] - [ 0.0006301100000000, -0.0004349900000000, -0.0002561800000000 ] - [ 0.0005574900000000, 0.0011223100000000, 0.0017245400000000 ] - [ 0.0000469000000000, -0.0002733600000000, -0.0002325900000000 ] - [ 0.0017667200000000, -0.0002354200000000, -0.0032688600000000 ] - [ -0.0028299300000000, -0.0004104200000000, 0.0000391600000000 ] - [ 0.0003004100000000, 0.0001090400000000, 0.0001729400000000 ] - [ -0.0000117300000000, 0.0002582700000000, 0.0004980400000000 ] - [ 0.0002385800000000, -0.0002498700000000, -0.0001541600000000 ] - [ 0.0003205100000000, 0.0014201600000000, -0.0001157300000000 ] - [ -0.0000099600000000, -0.0003489000000000, 0.0001185900000000 ] - [ 0.0006877700000000, 0.0003811500000000, -0.0002273700000000 ] - [ -0.0003033200000000, 0.0001199600000000, -0.0005105200000000 ] - [ -0.0001440400000000, 0.0000152400000000, 0.0003035400000000 ] - [ 0.0006316400000000, 0.0000032600000000, -0.0001620700000000 ] - [ -0.0015174300000000, -0.0000530000000000, -0.0002493900000000 ] - [ 0.0004401100000000, -0.0002097700000000, -0.0004982100000000 ] - [ 0.0043086900000000, 0.0002424100000000, 0.0000364600000000 ] - [ -0.0003898700000000, 0.0007888400000000, -0.0004748900000000 ] - [ 0.0000240800000000, 0.0001170900000000, 0.0000503700000000 ] - [ 0.0007402500000000, -0.0002018700000000, -0.0004484000000000 ] - [ -0.0003462500000000, 0.0002818400000000, 0.0004158600000000 ] - [ -0.0037746400000000, 0.0002095200000000, -0.0009711900000000 ] - [ 0.0003852000000000, 0.0000803300000000, -0.0000616500000000 ] - [ 0.0000451100000000, 0.0003434000000000, -0.0001017400000000 ] - [ 0.0001521800000000, -0.0001094800000000, -0.0001027500000000 ] - [ -0.0003969600000000, 0.0003014000000000, 0.0004045300000000 ] - [ -0.0002726900000000, -0.0000787700000000, 0.0003065200000000 ] - [ -0.0005934300000000, -0.0002203500000000, -0.0007399500000000 ] - [ 0.0001441400000000, -0.0003807800000000, -0.0005975600000000 ] - [ 0.0014607900000000, -0.0011692800000000, -0.0009186100000000 ] - [ 0.0007723800000000, -0.0000471600000000, 0.0001472200000000 ] - [ 0.0002568700000000, -0.0000848300000000, -0.0001595700000000 ] - [ -0.0002783500000000, -0.0002170600000000, -0.0005064900000000 ] - [ -0.0016869700000000, -0.0000169400000000, 0.0000114200000000 ] - [ 0.0005474800000000, -0.0009535700000000, 0.0021319300000000 ] - [ 0.0000007800000000, -0.0002952400000000, 0.0006683200000000 ] - [ 0.0002853900000000, 0.0000254400000000, -0.0001220600000000 ] - [ 0.0003188800000000, -0.0011153900000000, 0.0010130400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001305800000000, 0.0005210200000000, -0.0004875500000000 ] - [ -0.0001401600000000, 0.0036013900000000, -0.0014028600000000 ] - [ 0.0013648200000000, 0.0003042800000000, 0.0008523000000000 ] - [ -0.0014003800000000, 0.0019802500000000, 0.0032641800000000 ] - [ 0.0021556000000000, -0.0020038600000000, 0.0047838700000000 ] - [ -0.0001210300000000, -0.0011631200000000, 0.0004306000000000 ] - [ -0.0000208500000000, 0.0011502400000000, -0.0002471000000000 ] - [ 0.0000794000000000, 0.0011804800000000, -0.0000322900000000 ] - [ -0.0017823000000000, -0.0224184700000000, 0.0025886200000000 ] - [ 0.0000241800000000, 0.0005951600000000, 0.0003356100000000 ] - [ -0.0000637800000000, 0.0004485500000000, -0.0002292100000000 ] - [ -0.0000311600000000, 0.0004093400000000, 0.0001964900000000 ] - [ -0.0000055400000000, -0.0001667400000000, -0.0004480300000000 ] - [ 0.0001077700000000, -0.0003970900000000, 0.0002607100000000 ] - [ -0.0000464500000000, -0.0003725600000000, 0.0000633300000000 ] - [ -0.0001304100000000, 0.0002636600000000, -0.0001783500000000 ] - [ 0.0002336800000000, -0.0004773400000000, -0.0001739200000000 ] - [ 0.0000432100000000, 0.0017514700000000, 0.0000572200000000 ] - [ -0.0064405800000000, -0.0032702000000000, -0.0007211400000000 ] - [ 0.0002421300000000, 0.0005708200000000, 0.0003353500000000 ] - [ 0.0003744700000000, 0.0029300900000000, 0.0000561400000000 ] - [ 0.0008033600000000, -0.0019997700000000, -0.0024202300000000 ] - [ -0.0037303400000000, 0.0047328500000000, -0.0048774300000000 ] - [ 0.0001347500000000, 0.0008471400000000, 0.0003098100000000 ] - [ -0.0000712100000000, 0.0004194400000000, -0.0002592700000000 ] - [ -0.0027063300000000, 0.0039669000000000, 0.0046813600000000 ] - [ -0.0000615600000000, 0.0020547100000000, -0.0000821600000000 ] - [ -0.0000112700000000, 0.0004664400000000, 0.0002591500000000 ] - [ -0.0009432200000000, 0.0011144200000000, 0.0000857700000000 ] - [ 0.0008310300000000, 0.0019811400000000, -0.0004457200000000 ] - [ 0.0001470100000000, 0.0022192700000000, 0.0000019000000000 ] - [ 0.0000155600000000, -0.0019014100000000, -0.0007043100000000 ] - [ 0.0001543200000000, 0.0004838700000000, 0.0008723000000000 ] - [ 0.0047528100000000, -0.0025129500000000, -0.0039186800000000 ] - [ 0.0038760200000000, 0.0017395300000000, -0.0001463400000000 ] - [ -0.0001098300000000, 0.0011510300000000, 0.0003287800000000 ] - [ -0.0032285900000000, -0.0086479500000000, 0.0004338100000000 ] - [ 0.0002790000000000, 0.0000319500000000, 0.0003230000000000 ] - [ 0.0009547500000000, -0.0013297000000000, 0.0011102000000000 ] - [ -0.0005480200000000, -0.0014350400000000, -0.0011433000000000 ] - [ -0.0012216200000000, -0.0001461100000000, 0.0002901000000000 ] - [ 0.0005697900000000, 0.0013617900000000, 0.0007929200000000 ] - [ -0.0004400500000000, 0.0019039700000000, -0.0008668500000000 ] - [ -0.0001268700000000, 0.0001763500000000, -0.0004716500000000 ] - [ -0.0012229600000000, 0.0027832400000000, -0.0007068900000000 ] - [ 0.0013527400000000, 0.0039146200000000, 0.0017673800000000 ] - [ 0.0000704800000000, -0.0025730200000000, -0.0005458000000000 ] - [ -0.0013040400000000, -0.0006756200000000, 0.0007712500000000 ] - [ 0.0028778900000000, 0.0032409100000000, -0.0003733000000000 ] - [ 0.0005667600000000, -0.0006762300000000, 0.0001688300000000 ] - [ -0.0001970000000000, 0.0059180500000000, -0.0031606600000000 ] - [ 0.0003214400000000, -0.0000818000000000, 0.0000205200000000 ] - [ -0.0011195600000000, -0.0007767000000000, -0.0009741100000000 ] - [ 0.0008314000000000, -0.0011977000000000, 0.0001441800000000 ] - [ 0.0001785200000000, -0.0006392500000000, 0.0003556200000000 ] - [ -0.0004797400000000, -0.0010520900000000, 0.0004491400000000 ] - [ 0.0003766000000000, -0.0010308600000000, 0.0004476500000000 ] - [ -0.0002831800000000, -0.0005711300000000, 0.0006687000000000 ] - [ 0.0005045600000000, -0.0005854000000000, -0.0004266100000000 ] - [ -0.0002909200000000, 0.0003646100000000, -0.0001667900000000 ] - [ -0.0000659400000000, -0.0009985500000000, 0.0000108100000000 ] - [ 0.0001377600000000, 0.0022016100000000, -0.0008007000000000 ] - [ 0.0007546400000000, 0.0031110100000000, 0.0004065500000000 ] - [ 0.0000793900000000, -0.0005656800000000, -0.0000472100000000 ] - [ -0.0001136000000000, -0.0008716000000000, 0.0003801900000000 ] - [ 0.0006432300000000, -0.0009874300000000, -0.0000494600000000 ] - [ -0.0006463300000000, -0.0005393500000000, 0.0012766900000000 ] - [ -0.0000248100000000, -0.0012879200000000, 0.0000115300000000 ] - [ 0.0003580900000000, -0.0002755100000000, -0.0004677700000000 ] - [ -0.0003529900000000, -0.0004374100000000, -0.0004603900000000 ] - [ -0.0005236500000000, -0.0002675200000000, 0.0003602500000000 ] - [ -0.0000758500000000, 0.0000071300000000, -0.0006702400000000 ] - [ -0.0010972000000000, -0.0013273000000000, 0.0000523300000000 ] - [ 0.0005628400000000, 0.0003237100000000, -0.0006270700000000 ] - [ 0.0004784400000000, 0.0024768800000000, -0.0000233100000000 ] - [ -0.0010996300000000, 0.0006130300000000, 0.0011414900000000 ] - [ 0.0000894500000000, -0.0004711100000000, -0.0000005100000000 ] - [ 0.0003466400000000, -0.0006254100000000, -0.0005492600000000 ] - [ -0.0002199700000000, -0.0000962100000000, 0.0002740400000000 ] - [ 0.0009451900000000, 0.0053955100000000, 0.0002970600000000 ] - [ -0.0004703200000000, 0.0005786900000000, 0.0000343000000000 ] - [ 0.0000642000000000, -0.0003973400000000, -0.0005156900000000 ] - [ -0.0000494200000000, -0.0011757400000000, 0.0001146200000000 ] - [ -0.0003672200000000, -0.0010918700000000, -0.0003940400000000 ] - [ -0.0005494100000000, 0.0013470000000000, 0.0002696000000000 ] - [ 0.0002578600000000, -0.0003882600000000, -0.0019713300000000 ] - [ 0.0002240800000000, -0.0006375500000000, -0.0006113800000000 ] - [ 0.0028689400000000, -0.0004843000000000, -0.0013665000000000 ] - [ 0.0005785400000000, -0.0008054500000000, 0.0000690300000000 ] - [ 0.0004202300000000, -0.0010959600000000, -0.0001638900000000 ] - [ -0.0003225200000000, -0.0012041000000000, -0.0006160700000000 ] - [ -0.0003645500000000, 0.0001322100000000, 0.0008544000000000 ] - [ 0.0002147200000000, 0.0015001800000000, 0.0001172500000000 ] - [ 0.0002705300000000, 0.0002206000000000, 0.0006960800000000 ] - [ 0.0003296400000000, -0.0005114100000000, -0.0001629300000000 ] - [ 0.0006433400000000, 0.0001585400000000, 0.0012352800000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001367400000000, -0.0008357800000000, 0.0002884500000000 ] - [ 0.0001402700000000, -0.0039469600000000, 0.0016102800000000 ] - [ -0.0013466300000000, -0.0006271600000000, -0.0006469900000000 ] - [ 0.0013886700000000, -0.0022938800000000, -0.0034397700000000 ] - [ -0.0021521500000000, 0.0023514800000000, -0.0049845700000000 ] - [ 0.0001254300000000, 0.0014826300000000, -0.0002299100000000 ] - [ 0.0000165900000000, -0.0008366800000000, 0.0000467600000000 ] - [ -0.0000844100000000, -0.0008669000000000, 0.0002308500000000 ] - [ 0.0020002200000000, 0.0227374800000000, -0.0025997100000000 ] - [ -0.0001545600000000, -0.0005823300000000, 0.0000989100000000 ] - [ -0.0000649300000000, -0.0004629600000000, -0.0002065500000000 ] - [ -0.0001000900000000, -0.0004246100000000, 0.0002394700000000 ] - [ 0.0001370000000000, 0.0001787500000000, 0.0000136200000000 ] - [ 0.0000203900000000, 0.0003821700000000, 0.0001727400000000 ] - [ 0.0001758100000000, 0.0003826300000000, 0.0003725400000000 ] - [ 0.0000016200000000, -0.0002490800000000, -0.0002571300000000 ] - [ -0.0004745900000000, -0.0004456500000000, 0.0003430400000000 ] - [ 0.0001957300000000, -0.0008416200000000, -0.0002274100000000 ] - [ 0.0062020100000000, 0.0042271700000000, 0.0008938300000000 ] - [ -0.0000034700000000, -0.0014824600000000, -0.0001633600000000 ] - [ -0.0001345600000000, -0.0020126900000000, 0.0001122300000000 ] - [ -0.0010408100000000, 0.0029351900000000, 0.0022462700000000 ] - [ 0.0034514000000000, -0.0056261500000000, 0.0046604300000000 ] - [ 0.0001005100000000, -0.0017566100000000, -0.0004809700000000 ] - [ 0.0005134600000000, 0.0003154000000000, 0.0002022800000000 ] - [ 0.0022786000000000, -0.0032477300000000, -0.0046269600000000 ] - [ 0.0002596600000000, -0.0004952900000000, -0.0000341800000000 ] - [ -0.0004325200000000, 0.0002744400000000, -0.0003162400000000 ] - [ 0.0004945000000000, -0.0018594600000000, -0.0001440300000000 ] - [ -0.0003822700000000, -0.0012412700000000, 0.0004979200000000 ] - [ 0.0000468400000000, -0.0006602600000000, 0.0001159900000000 ] - [ -0.0002124000000000, 0.0003380400000000, 0.0008228400000000 ] - [ -0.0005931200000000, -0.0012279000000000, -0.0008051900000000 ] - [ -0.0049685800000000, 0.0009196400000000, 0.0037959900000000 ] - [ -0.0034725900000000, -0.0024563700000000, 0.0000826000000000 ] - [ 0.0003063300000000, -0.0027106600000000, -0.0004473300000000 ] - [ 0.0030871300000000, 0.0101864100000000, -0.0003269600000000 ] - [ -0.0000833700000000, -0.0015916400000000, -0.0002062000000000 ] - [ -0.0011699000000000, 0.0028781600000000, -0.0012606000000000 ] - [ 0.0009972300000000, 0.0007066100000000, 0.0012060900000000 ] - [ 0.0000487200000000, 0.0002873500000000, 0.0002543300000000 ] - [ -0.0006030400000000, -0.0008116500000000, -0.0011107700000000 ] - [ -0.0004920500000000, -0.0020007600000000, 0.0011553500000000 ] - [ 0.0000502200000000, -0.0004714900000000, -0.0004913000000000 ] - [ 0.0007088100000000, -0.0025442800000000, 0.0003742200000000 ] - [ -0.0014354300000000, -0.0044926000000000, -0.0014888100000000 ] - [ -0.0008060800000000, 0.0025243700000000, 0.0015469300000000 ] - [ 0.0011855700000000, 0.0007899400000000, -0.0013248600000000 ] - [ -0.0035191600000000, -0.0033691400000000, 0.0006994400000000 ] - [ 0.0003629900000000, 0.0005706200000000, 0.0001003100000000 ] - [ -0.0007200500000000, -0.0057550700000000, 0.0032612500000000 ] - [ 0.0008540500000000, -0.0000751700000000, 0.0005223200000000 ] - [ 0.0012095600000000, 0.0010654200000000, 0.0000131300000000 ] - [ 0.0003500400000000, 0.0013489000000000, 0.0003998900000000 ] - [ -0.0003108500000000, 0.0005220600000000, -0.0009056900000000 ] - [ -0.0002550000000000, 0.0010934600000000, 0.0005508400000000 ] - [ 0.0001491500000000, 0.0007874600000000, -0.0001231600000000 ] - [ 0.0001478700000000, 0.0004542300000000, -0.0001149800000000 ] - [ -0.0005819700000000, 0.0008797100000000, -0.0005373100000000 ] - [ -0.0002282500000000, -0.0005976600000000, -0.0001503100000000 ] - [ 0.0000997500000000, 0.0004517100000000, -0.0003287700000000 ] - [ -0.0001766000000000, -0.0027462600000000, 0.0004889100000000 ] - [ -0.0006655800000000, -0.0037870600000000, 0.0003911200000000 ] - [ 0.0004449700000000, 0.0008064700000000, 0.0003710300000000 ] - [ 0.0001884200000000, 0.0005794700000000, 0.0005835400000000 ] - [ -0.0001197800000000, 0.0007448300000000, -0.0002771400000000 ] - [ 0.0013776300000000, 0.0005021200000000, -0.0002646800000000 ] - [ 0.0000568300000000, 0.0007408400000000, 0.0003055600000000 ] - [ 0.0008139200000000, 0.0004301600000000, -0.0000777100000000 ] - [ -0.0003807300000000, 0.0003922300000000, -0.0005421500000000 ] - [ -0.0006496500000000, 0.0001163000000000, 0.0001827200000000 ] - [ 0.0002102600000000, -0.0001275000000000, 0.0001188300000000 ] - [ -0.0000784200000000, 0.0011711500000000, -0.0005892100000000 ] - [ 0.0001715800000000, -0.0003635700000000, -0.0003773700000000 ] - [ -0.0014118000000000, -0.0025811200000000, -0.0002484700000000 ] - [ 0.0010747600000000, -0.0000632200000000, -0.0008297400000000 ] - [ -0.0000565700000000, 0.0010162900000000, 0.0003183500000000 ] - [ -0.0002116900000000, 0.0007433900000000, -0.0000011800000000 ] - [ 0.0001423600000000, 0.0003908400000000, 0.0006850300000000 ] - [ -0.0002957200000000, -0.0053876900000000, -0.0013029100000000 ] - [ -0.0004605100000000, -0.0004737600000000, -0.0003044000000000 ] - [ -0.0000306200000000, 0.0009428700000000, 0.0001985900000000 ] - [ 0.0005726400000000, 0.0014146500000000, -0.0004370300000000 ] - [ 0.0004962400000000, 0.0012012700000000, 0.0009358700000000 ] - [ 0.0000238900000000, -0.0011077100000000, 0.0000554600000000 ] - [ -0.0001257400000000, 0.0002701900000000, 0.0025286300000000 ] - [ -0.0001461500000000, 0.0003457100000000, -0.0003530300000000 ] - [ -0.0016991800000000, 0.0003291600000000, 0.0008224600000000 ] - [ 0.0003527600000000, 0.0009089700000000, 0.0002014700000000 ] - [ 0.0005127600000000, 0.0009915100000000, -0.0001053500000000 ] - [ -0.0004100300000000, 0.0012463900000000, -0.0003860200000000 ] - [ -0.0008114300000000, 0.0000166600000000, -0.0014051400000000 ] - [ 0.0005208100000000, -0.0014697200000000, 0.0008919800000000 ] - [ -0.0001951900000000, 0.0000669100000000, 0.0002654400000000 ] - [ 0.0006020200000000, 0.0006143200000000, -0.0001069300000000 ] - [ -0.0007830000000000, -0.0000465900000000, -0.0006876500000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000170400000000, -0.0005101700000000, -0.0001276300000000 ] - [ 0.0001830100000000, -0.0009942500000000, -0.0010561900000000 ] - [ 0.0006728200000000, 0.0010187800000000, -0.0010486300000000 ] - [ -0.0016521600000000, 0.0031264800000000, 0.0008750500000000 ] - [ 0.0050077200000000, 0.0050949700000000, 0.0074428900000000 ] - [ -0.0002859700000000, 0.0005865300000000, 0.0016921900000000 ] - [ -0.0000628100000000, 0.0000270900000000, -0.0000421000000000 ] - [ 0.0000219300000000, 0.0000309600000000, 0.0005464500000000 ] - [ -0.0106316800000000, 0.0023653500000000, -0.0360590400000000 ] - [ -0.0000074100000000, 0.0001246500000000, 0.0001906600000000 ] - [ -0.0000871800000000, -0.0000164400000000, -0.0003227300000000 ] - [ -0.0000817500000000, 0.0000136800000000, 0.0002455600000000 ] - [ 0.0000179300000000, 0.0002410400000000, 0.0012661200000000 ] - [ 0.0002015100000000, -0.0000506700000000, 0.0006263200000000 ] - [ -0.0001880900000000, -0.0001483800000000, -0.0000905600000000 ] - [ -0.0000509900000000, -0.0000326200000000, -0.0000889100000000 ] - [ -0.0001443200000000, -0.0004611000000000, 0.0019761000000000 ] - [ 0.0001753200000000, 0.0006182200000000, 0.0001201600000000 ] - [ -0.0002595400000000, -0.0007486200000000, -0.0054242000000000 ] - [ 0.0000687300000000, -0.0006815800000000, 0.0013696200000000 ] - [ 0.0001297300000000, 0.0003766400000000, -0.0007211400000000 ] - [ -0.0037000300000000, -0.0026818200000000, 0.0051814800000000 ] - [ 0.0036283900000000, -0.0050345200000000, -0.0008389300000000 ] - [ 0.0000285700000000, -0.0001145100000000, -0.0004118300000000 ] - [ 0.0002381300000000, 0.0003344500000000, 0.0006923900000000 ] - [ -0.0014831400000000, 0.0026081100000000, 0.0015417700000000 ] - [ 0.0001239600000000, 0.0007949300000000, -0.0002119400000000 ] - [ -0.0001525900000000, 0.0003067600000000, 0.0011124400000000 ] - [ -0.0001572100000000, -0.0003757400000000, -0.0007383700000000 ] - [ -0.0001978200000000, -0.0013007900000000, 0.0000929200000000 ] - [ 0.0001057500000000, 0.0007725800000000, -0.0001403400000000 ] - [ -0.0001034300000000, -0.0006913300000000, 0.0017800700000000 ] - [ -0.0000552100000000, 0.0000969100000000, 0.0003873400000000 ] - [ -0.0077428800000000, -0.0045958700000000, 0.0061336500000000 ] - [ -0.0000944200000000, -0.0005570300000000, -0.0020860900000000 ] - [ -0.0000720100000000, -0.0003983700000000, 0.0002449200000000 ] - [ -0.0034268900000000, 0.0011072300000000, -0.0037425100000000 ] - [ 0.0001046900000000, -0.0007725000000000, 0.0002892800000000 ] - [ 0.0078794900000000, 0.0017276000000000, 0.0057566300000000 ] - [ 0.0013277900000000, -0.0022069800000000, 0.0006453900000000 ] - [ -0.0006974500000000, 0.0001752300000000, 0.0007050600000000 ] - [ -0.0009076300000000, 0.0005938300000000, -0.0012660900000000 ] - [ -0.0014038700000000, -0.0007807700000000, -0.0052447900000000 ] - [ 0.0002300500000000, 0.0002373200000000, -0.0012727300000000 ] - [ 0.0032029300000000, -0.0007224900000000, -0.0004428500000000 ] - [ 0.0071836600000000, 0.0014515700000000, 0.0089147100000000 ] - [ -0.0002956300000000, -0.0009094600000000, 0.0003133500000000 ] - [ 0.0007567400000000, 0.0009110800000000, 0.0005465600000000 ] - [ -0.0006130400000000, -0.0006739800000000, 0.0045965400000000 ] - [ 0.0004582200000000, -0.0000039100000000, 0.0001342200000000 ] - [ -0.0016481000000000, -0.0032459700000000, 0.0101382900000000 ] - [ 0.0006178900000000, -0.0000863800000000, -0.0011064300000000 ] - [ -0.0004532900000000, -0.0002037400000000, 0.0004358200000000 ] - [ 0.0005409700000000, 0.0001256400000000, 0.0010233400000000 ] - [ -0.0002093200000000, 0.0002022100000000, -0.0008305000000000 ] - [ -0.0003588100000000, -0.0001670400000000, 0.0003911400000000 ] - [ 0.0002655800000000, -0.0001557600000000, 0.0004407900000000 ] - [ 0.0001150900000000, 0.0002416600000000, -0.0001957000000000 ] - [ -0.0003417000000000, 0.0003052300000000, 0.0001308400000000 ] - [ -0.0018592700000000, -0.0014742900000000, -0.0014629900000000 ] - [ -0.0000031100000000, -0.0002552900000000, -0.0000456700000000 ] - [ 0.0020239700000000, -0.0005013800000000, 0.0000909000000000 ] - [ 0.0005320600000000, 0.0000419900000000, 0.0039868000000000 ] - [ 0.0002502800000000, 0.0000857600000000, -0.0000136000000000 ] - [ 0.0002011000000000, 0.0001631400000000, 0.0009611700000000 ] - [ 0.0003114400000000, 0.0000104000000000, -0.0001792500000000 ] - [ 0.0018698200000000, 0.0017980200000000, 0.0008727100000000 ] - [ 0.0000652900000000, -0.0002126900000000, 0.0003494400000000 ] - [ 0.0003974400000000, -0.0000847800000000, -0.0005134800000000 ] - [ -0.0004121200000000, 0.0000018200000000, -0.0007644500000000 ] - [ -0.0005808300000000, -0.0000433500000000, 0.0000375300000000 ] - [ -0.0002956000000000, -0.0005024600000000, -0.0009301500000000 ] - [ -0.0004566000000000, 0.0009935100000000, -0.0001080700000000 ] - [ 0.0005638500000000, 0.0000852400000000, -0.0012181900000000 ] - [ -0.0004487200000000, 0.0001162700000000, 0.0009073900000000 ] - [ 0.0013838500000000, 0.0008668000000000, -0.0023846400000000 ] - [ -0.0000505700000000, 0.0002758300000000, -0.0001497800000000 ] - [ 0.0000529800000000, -0.0002430500000000, 0.0000654300000000 ] - [ -0.0001889000000000, -0.0001906600000000, -0.0000248600000000 ] - [ 0.0004246600000000, 0.0005031600000000, 0.0024684800000000 ] - [ -0.0005852400000000, 0.0000602900000000, -0.0009143500000000 ] - [ 0.0000320000000000, 0.0001975900000000, -0.0003135300000000 ] - [ 0.0002183900000000, 0.0000461900000000, -0.0001318800000000 ] - [ -0.0001108500000000, -0.0006673400000000, 0.0003534600000000 ] - [ 0.0000352500000000, -0.0000146600000000, -0.0019215200000000 ] - [ 0.0005511700000000, -0.0009898400000000, -0.0006124100000000 ] - [ 0.0001564000000000, -0.0002926900000000, -0.0009459300000000 ] - [ 0.0015262300000000, -0.0002943800000000, -0.0001612900000000 ] - [ 0.0005515500000000, -0.0000526300000000, 0.0001091200000000 ] - [ 0.0004366200000000, -0.0000109300000000, -0.0000270400000000 ] - [ -0.0003487100000000, 0.0000386300000000, -0.0003373700000000 ] - [ -0.0009387200000000, 0.0015405800000000, -0.0012888400000000 ] - [ -0.0007525400000000, 0.0013115700000000, -0.0005676200000000 ] - [ -0.0002345800000000, 0.0005569000000000, -0.0001975400000000 ] - [ 0.0004973100000000, 0.0001004400000000, -0.0002403000000000 ] - [ -0.0005525600000000, 0.0007423800000000, 0.0007824800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000221100000000, 0.0001946500000000, -0.0000762000000000 ] - [ -0.0001879600000000, 0.0006851500000000, 0.0012454800000000 ] - [ -0.0006706700000000, -0.0013417100000000, 0.0012438200000000 ] - [ 0.0016451100000000, -0.0034202800000000, -0.0010844200000000 ] - [ -0.0050631600000000, -0.0048397400000000, -0.0077034900000000 ] - [ 0.0002918800000000, -0.0002722900000000, -0.0014906700000000 ] - [ 0.0000575600000000, 0.0002878500000000, -0.0001554000000000 ] - [ -0.0000268100000000, 0.0002836800000000, -0.0003447700000000 ] - [ 0.0103198000000000, -0.0028268600000000, 0.0363252600000000 ] - [ -0.0001223400000000, -0.0001105200000000, 0.0002465300000000 ] - [ -0.0000426900000000, 0.0000061400000000, -0.0001130100000000 ] - [ -0.0000490400000000, -0.0000268700000000, 0.0001897900000000 ] - [ 0.0001127400000000, -0.0002199900000000, -0.0016939700000000 ] - [ -0.0000741600000000, 0.0000384800000000, -0.0001933300000000 ] - [ 0.0003180500000000, 0.0001623000000000, 0.0005301400000000 ] - [ -0.0000775700000000, 0.0000467700000000, -0.0003464500000000 ] - [ -0.0000949600000000, -0.0004481700000000, -0.0018030100000000 ] - [ 0.0000632100000000, 0.0002942000000000, -0.0002926400000000 ] - [ -0.0000231400000000, 0.0016814300000000, 0.0056055300000000 ] - [ 0.0001738500000000, -0.0002395100000000, -0.0011962800000000 ] - [ 0.0001082200000000, 0.0005339300000000, 0.0008904900000000 ] - [ 0.0034229300000000, 0.0035624700000000, -0.0053232800000000 ] - [ -0.0038672100000000, 0.0041294400000000, 0.0006893900000000 ] - [ 0.0002084000000000, -0.0007954000000000, 0.0002485500000000 ] - [ 0.0002045700000000, 0.0004099500000000, -0.0007464300000000 ] - [ 0.0010420300000000, -0.0018711000000000, -0.0014562300000000 ] - [ 0.0000729600000000, 0.0007638500000000, 0.0000925100000000 ] - [ -0.0002961700000000, 0.0004273800000000, -0.0011697700000000 ] - [ -0.0002835300000000, -0.0003671200000000, 0.0006791100000000 ] - [ 0.0006381800000000, 0.0020386900000000, -0.0000333200000000 ] - [ 0.0000903700000000, 0.0007871000000000, 0.0002561400000000 ] - [ -0.0000982700000000, -0.0008598100000000, -0.0016603100000000 ] - [ -0.0003864400000000, -0.0008350500000000, -0.0003322400000000 ] - [ 0.0075591300000000, 0.0030961400000000, -0.0063009400000000 ] - [ 0.0005474700000000, -0.0001434100000000, 0.0020172300000000 ] - [ 0.0002666000000000, -0.0011586900000000, -0.0003580700000000 ] - [ 0.0032751300000000, 0.0004429800000000, 0.0038001900000000 ] - [ 0.0000908100000000, -0.0007899300000000, -0.0001691900000000 ] - [ -0.0079527100000000, -0.0001560000000000, -0.0058666100000000 ] - [ -0.0008719500000000, 0.0014624200000000, -0.0005921000000000 ] - [ -0.0004803000000000, -0.0000323000000000, -0.0001603200000000 ] - [ 0.0008766700000000, -0.0000557800000000, 0.0009465000000000 ] - [ 0.0004533100000000, 0.0006641300000000, 0.0054699100000000 ] - [ -0.0003027700000000, -0.0005246200000000, 0.0003088700000000 ] - [ -0.0037460200000000, 0.0009662500000000, 0.0001125500000000 ] - [ -0.0069100500000000, -0.0019574500000000, -0.0084671000000000 ] - [ -0.0004379000000000, 0.0008577100000000, 0.0006844900000000 ] - [ -0.0008860600000000, -0.0007958400000000, -0.0010802100000000 ] - [ 0.0000847300000000, 0.0004454900000000, -0.0042763900000000 ] - [ 0.0004744900000000, -0.0001002400000000, 0.0001374100000000 ] - [ 0.0008131700000000, 0.0037503300000000, -0.0105574000000000 ] - [ 0.0005589500000000, -0.0000593100000000, 0.0016515400000000 ] - [ 0.0005312800000000, 0.0004875700000000, -0.0014085900000000 ] - [ 0.0006344600000000, 0.0000310300000000, -0.0004785800000000 ] - [ 0.0000750100000000, -0.0003181600000000, 0.0002774900000000 ] - [ -0.0003761300000000, 0.0002105200000000, 0.0006138000000000 ] - [ 0.0002575300000000, -0.0000855600000000, -0.0001160900000000 ] - [ -0.0002481300000000, -0.0003577700000000, 0.0007432200000000 ] - [ 0.0002624900000000, -0.0000122500000000, -0.0010976600000000 ] - [ 0.0013246200000000, 0.0012342400000000, 0.0011518600000000 ] - [ 0.0000363700000000, -0.0002905600000000, -0.0002694100000000 ] - [ -0.0020376700000000, -0.0000488000000000, -0.0003898200000000 ] - [ -0.0005874700000000, -0.0003814400000000, -0.0030484700000000 ] - [ 0.0002735900000000, 0.0001563700000000, 0.0003368400000000 ] - [ -0.0001233600000000, -0.0004524300000000, 0.0000027200000000 ] - [ 0.0002112000000000, -0.0002488200000000, -0.0001411200000000 ] - [ -0.0011376800000000, -0.0018453100000000, 0.0001283200000000 ] - [ -0.0000311900000000, -0.0003328100000000, -0.0000303300000000 ] - [ 0.0007766300000000, 0.0002377600000000, -0.0000274400000000 ] - [ -0.0003214500000000, -0.0000403700000000, -0.0002391200000000 ] - [ -0.0005936100000000, -0.0001108100000000, 0.0005049300000000 ] - [ 0.0004363000000000, 0.0003914500000000, 0.0003786000000000 ] - [ -0.0007171600000000, -0.0011446700000000, -0.0004350400000000 ] - [ 0.0001720300000000, -0.0001336800000000, 0.0002133800000000 ] - [ -0.0004924600000000, -0.0002191400000000, -0.0011740000000000 ] - [ -0.0014073400000000, -0.0003262800000000, 0.0026919700000000 ] - [ 0.0000829900000000, 0.0002719600000000, 0.0004635300000000 ] - [ 0.0000817900000000, 0.0003607800000000, -0.0006109800000000 ] - [ 0.0001104600000000, 0.0004781800000000, 0.0009885100000000 ] - [ 0.0003167500000000, -0.0004607100000000, -0.0034683600000000 ] - [ -0.0003445800000000, 0.0000423400000000, 0.0006433900000000 ] - [ 0.0000022200000000, 0.0003487700000000, -0.0000055000000000 ] - [ 0.0003045100000000, 0.0001939000000000, -0.0001922200000000 ] - [ 0.0002425900000000, 0.0007826000000000, 0.0001993100000000 ] - [ -0.0005516100000000, 0.0002496400000000, 0.0022434400000000 ] - [ -0.0004245800000000, 0.0008802000000000, 0.0011519200000000 ] - [ -0.0000784400000000, 0.0000011300000000, -0.0000187900000000 ] - [ -0.0003446600000000, 0.0001389500000000, -0.0003911700000000 ] - [ 0.0003824100000000, 0.0001565600000000, 0.0001613300000000 ] - [ 0.0004962300000000, -0.0000932300000000, -0.0002425400000000 ] - [ -0.0003865600000000, 0.0000057300000000, -0.0006658100000000 ] - [ -0.0002424800000000, -0.0013756000000000, 0.0007424300000000 ] - [ 0.0014768800000000, -0.0012671800000000, 0.0015801400000000 ] - [ 0.0003095400000000, -0.0002648300000000, 0.0011619300000000 ] - [ 0.0004361600000000, 0.0000059500000000, -0.0000306400000000 ] - [ 0.0004161200000000, -0.0006261200000000, -0.0002252400000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006181900000000, 0.0002220100000000, -0.0005363800000000 ] - [ 0.0005180600000000, -0.0002028900000000, 0.0001483900000000 ] - [ -0.0036983600000000, -0.0011051100000000, -0.0005799700000000 ] - [ 0.0075465900000000, 0.0004750100000000, 0.0002641700000000 ] - [ 0.0024652200000000, -0.0004149100000000, 0.0009338000000000 ] - [ -0.0064799000000000, 0.0002167600000000, 0.0017423700000000 ] - [ -0.0024456800000000, 0.0047450900000000, 0.0063756800000000 ] - [ 0.0060187500000000, -0.0064874900000000, -0.0040095200000000 ] - [ 0.0006986800000000, 0.0003472400000000, -0.0002417300000000 ] - [ 0.0003225600000000, -0.0000672800000000, 0.0002747300000000 ] - [ -0.0007030600000000, -0.0001311900000000, -0.0001641300000000 ] - [ 0.0012341800000000, -0.0000215500000000, 0.0001258000000000 ] - [ 0.0138757000000000, 0.0062725400000000, -0.0003353600000000 ] - [ -0.0014193800000000, -0.0036009100000000, -0.0035356400000000 ] - [ -0.0017061700000000, -0.0009149900000000, 0.0037840700000000 ] - [ -0.0007188000000000, 0.0002626500000000, -0.0002291700000000 ] - [ -0.1450561400000000, -0.0265857600000000, -0.0079766000000000 ] - [ -0.0007939500000000, 0.0124193400000000, -0.0113532300000000 ] - [ -0.0015896000000000, 0.0023437300000000, -0.0004334500000000 ] - [ 0.0010292600000000, -0.0007748900000000, -0.0001538800000000 ] - [ 0.0018392400000000, -0.0012179000000000, 0.0009147800000000 ] - [ 0.0034995700000000, -0.0001193200000000, -0.0022856000000000 ] - [ 0.0064694600000000, -0.0001724500000000, 0.0029470300000000 ] - [ -0.0006011000000000, 0.0001153500000000, 0.0004360000000000 ] - [ 0.0308569800000000, 0.0068974100000000, 0.0013309900000000 ] - [ -0.0003026300000000, 0.0008266000000000, 0.0003270800000000 ] - [ -0.0028449100000000, -0.0023217700000000, 0.0006975400000000 ] - [ 0.0002609900000000, -0.0002341100000000, 0.0005006600000000 ] - [ 0.0013630200000000, -0.0002003400000000, -0.0006138200000000 ] - [ 0.0013287700000000, -0.0038543500000000, -0.0057188900000000 ] - [ 0.0010262100000000, 0.0014876100000000, -0.0012148300000000 ] - [ 0.0248329800000000, -0.0081127000000000, 0.0062845600000000 ] - [ -0.0078904400000000, -0.0234710900000000, 0.0282262700000000 ] - [ 0.0021594200000000, 0.0041753400000000, -0.0193363300000000 ] - [ -0.0000186400000000, -0.0004328800000000, -0.0000815900000000 ] - [ -0.0011554900000000, -0.0016024900000000, -0.0001484000000000 ] - [ -0.0005855200000000, 0.0009561200000000, -0.0010118900000000 ] - [ 0.0025340900000000, 0.0012685000000000, 0.0008036100000000 ] - [ 0.0017786300000000, 0.0078386500000000, 0.0054559700000000 ] - [ 0.0003511600000000, 0.0012497100000000, -0.0001194100000000 ] - [ 0.0000358100000000, -0.0003238600000000, 0.0002762000000000 ] - [ -0.0064556800000000, 0.0004941900000000, -0.0062753200000000 ] - [ -0.0032537400000000, -0.0030132100000000, -0.0016126800000000 ] - [ -0.0003755800000000, 0.0010905100000000, -0.0000414400000000 ] - [ 0.0028852500000000, -0.0039449400000000, 0.0046539100000000 ] - [ 0.0000831400000000, -0.0012401400000000, -0.0009582300000000 ] - [ -0.0002423300000000, 0.0000549500000000, 0.0005168300000000 ] - [ -0.0002314900000000, 0.0002273400000000, -0.0000019900000000 ] - [ -0.0009375100000000, -0.0001561600000000, -0.0003225400000000 ] - [ 0.0031919700000000, -0.0004931900000000, 0.0004682000000000 ] - [ -0.0054769800000000, -0.0005292500000000, 0.0038426400000000 ] - [ -0.0002422700000000, 0.0004074600000000, 0.0002821500000000 ] - [ -0.0000424200000000, 0.0001634300000000, -0.0006699500000000 ] - [ -0.0012349900000000, -0.0003256900000000, -0.0000424100000000 ] - [ -0.0079147000000000, -0.0019415100000000, -0.0045843100000000 ] - [ 0.0019196700000000, 0.0069582900000000, -0.0027345400000000 ] - [ 0.0003534000000000, -0.0005116500000000, 0.0004568700000000 ] - [ 0.0121272800000000, -0.0025456100000000, -0.0031974100000000 ] - [ -0.0001587400000000, 0.0001197300000000, -0.0017486300000000 ] - [ 0.0118867200000000, 0.0050445800000000, 0.0056330100000000 ] - [ -0.0014125700000000, -0.0019003500000000, 0.0012951300000000 ] - [ -0.0009969300000000, 0.0001779000000000, 0.0013933500000000 ] - [ -0.0003183100000000, -0.0006778900000000, 0.0003288400000000 ] - [ -0.0009603500000000, -0.0036810300000000, -0.0004559700000000 ] - [ 0.0006030300000000, 0.0012912000000000, 0.0014359000000000 ] - [ 0.0002076600000000, 0.0010554600000000, 0.0000228900000000 ] - [ 0.0019643300000000, 0.0018263600000000, 0.0048587900000000 ] - [ 0.0006261200000000, 0.0006924100000000, -0.0002040900000000 ] - [ 0.0198421200000000, 0.0007805600000000, 0.0012965600000000 ] - [ -0.0006190100000000, -0.0007563600000000, -0.0004830400000000 ] - [ 0.0288035400000000, 0.0143615300000000, 0.0046963000000000 ] - [ 0.0004706000000000, 0.0003564200000000, -0.0006360200000000 ] - [ -0.0027753100000000, 0.0005904100000000, 0.0011220400000000 ] - [ -0.0103784900000000, 0.0007193600000000, 0.0002007300000000 ] - [ 0.0007717700000000, 0.0000313600000000, -0.0000942400000000 ] - [ 0.0204082500000000, 0.0120977800000000, -0.0051771200000000 ] - [ 0.0003736200000000, 0.0008965900000000, 0.0001319800000000 ] - [ -0.0002307000000000, 0.0004017500000000, 0.0019843900000000 ] - [ 0.0090727400000000, 0.0045672000000000, -0.0036298800000000 ] - [ 0.0002860500000000, 0.0001228000000000, -0.0003504800000000 ] - [ 0.0097975700000000, -0.0013348400000000, -0.0011735200000000 ] - [ -0.0003565100000000, -0.0004888900000000, -0.0008143300000000 ] - [ 0.0007239300000000, 0.0011081900000000, 0.0001771100000000 ] - [ 0.0009493600000000, 0.0023329700000000, -0.0062535700000000 ] - [ -0.0072881600000000, 0.0040481200000000, 0.0011949700000000 ] - [ -0.0000095800000000, -0.0003087500000000, 0.0000985100000000 ] - [ -0.0089195900000000, -0.0029539700000000, 0.0029729100000000 ] - [ 0.0010717900000000, -0.0006545400000000, -0.0006571000000000 ] - [ 0.0016356400000000, -0.0002026600000000, 0.0000438000000000 ] - [ -0.0007755000000000, 0.0001825300000000, 0.0002812100000000 ] - [ -0.0008177300000000, -0.0004370000000000, -0.0006527900000000 ] - [ -0.0013083900000000, -0.0001990200000000, -0.0001111600000000 ] - [ 0.0011121000000000, -0.0027907800000000, 0.0008019700000000 ] - [ 0.0003400300000000, -0.0002673700000000, 0.0008505600000000 ] - [ -0.0012837800000000, 0.0000787900000000, -0.0003225600000000 ] - [ 0.0000922800000000, -0.0006748100000000, 0.0003939200000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006079900000000, -0.0005334200000000, 0.0003364400000000 ] - [ -0.0005192700000000, -0.0001079700000000, 0.0000509300000000 ] - [ 0.0036840400000000, 0.0007763400000000, 0.0008367300000000 ] - [ -0.0075392300000000, -0.0007936200000000, -0.0005146900000000 ] - [ -0.0024512200000000, 0.0007185900000000, -0.0011269100000000 ] - [ 0.0064691500000000, 0.0001248100000000, -0.0015525100000000 ] - [ 0.0023998100000000, -0.0044107100000000, -0.0065438500000000 ] - [ -0.0060143900000000, 0.0068695400000000, 0.0042466100000000 ] - [ -0.0005608900000000, -0.0003621000000000, -0.0001924200000000 ] - [ -0.0004517400000000, 0.0000841900000000, 0.0001624400000000 ] - [ 0.0005712400000000, 0.0001132500000000, -0.0002693300000000 ] - [ -0.0013630100000000, 0.0000143700000000, 0.0003057400000000 ] - [ -0.0138723300000000, -0.0063707900000000, -0.0000988000000000 ] - [ 0.0015155800000000, 0.0035813600000000, 0.0039596500000000 ] - [ 0.0018138000000000, 0.0009277500000000, -0.0033386200000000 ] - [ 0.0005874900000000, -0.0002462400000000, -0.0002075600000000 ] - [ 0.1437018600000000, 0.0251563000000000, 0.0079004000000000 ] - [ 0.0009453800000000, -0.0114574200000000, 0.0111079600000000 ] - [ 0.0013379000000000, -0.0014099100000000, 0.0006130600000000 ] - [ -0.0007813000000000, -0.0001286600000000, 0.0003216300000000 ] - [ -0.0015806200000000, 0.0021308500000000, -0.0007445100000000 ] - [ -0.0037318700000000, 0.0010163900000000, 0.0021058000000000 ] - [ -0.0066884900000000, -0.0007432700000000, -0.0030725000000000 ] - [ 0.0008349900000000, -0.0010203800000000, -0.0006025200000000 ] - [ -0.0301844500000000, -0.0059975400000000, -0.0013660800000000 ] - [ -0.0001377000000000, -0.0000807600000000, -0.0002667400000000 ] - [ 0.0030597300000000, 0.0038814100000000, -0.0008230900000000 ] - [ -0.0007088800000000, 0.0009756400000000, -0.0005574200000000 ] - [ -0.0018117800000000, -0.0005369200000000, 0.0005560100000000 ] - [ -0.0008025900000000, 0.0045961700000000, 0.0057349000000000 ] - [ -0.0008306900000000, 0.0000768200000000, 0.0013265700000000 ] - [ -0.0249523800000000, 0.0063488100000000, -0.0061133700000000 ] - [ 0.0076519100000000, 0.0229046700000000, -0.0284157900000000 ] - [ -0.0023205700000000, -0.0057610000000000, 0.0192423700000000 ] - [ 0.0004565800000000, -0.0003077200000000, 0.0000239300000000 ] - [ 0.0013538400000000, 0.0000435000000000, 0.0000322000000000 ] - [ 0.0003686900000000, 0.0005982700000000, 0.0011223600000000 ] - [ -0.0023380100000000, -0.0028157200000000, -0.0006816100000000 ] - [ -0.0018109600000000, -0.0061856400000000, -0.0055569400000000 ] - [ 0.0001037100000000, -0.0019607500000000, 0.0001791500000000 ] - [ -0.0012025000000000, 0.0004726800000000, 0.0002664900000000 ] - [ 0.0064071000000000, 0.0000817600000000, 0.0059306300000000 ] - [ 0.0022719600000000, 0.0029208400000000, 0.0019064600000000 ] - [ 0.0003034900000000, -0.0013808800000000, -0.0009209400000000 ] - [ -0.0033950900000000, 0.0041767800000000, -0.0049630400000000 ] - [ -0.0001452800000000, 0.0006571400000000, 0.0012309700000000 ] - [ -0.0004909800000000, -0.0001022700000000, 0.0004842900000000 ] - [ 0.0000993800000000, -0.0001096700000000, -0.0005457700000000 ] - [ 0.0004197100000000, -0.0000758600000000, 0.0006454100000000 ] - [ -0.0022547500000000, 0.0003945100000000, -0.0001951100000000 ] - [ 0.0045093900000000, 0.0006456600000000, -0.0035714200000000 ] - [ 0.0014162400000000, -0.0005584400000000, 0.0002616800000000 ] - [ 0.0001217100000000, 0.0001261600000000, -0.0002965300000000 ] - [ 0.0024096200000000, 0.0004733800000000, 0.0005856700000000 ] - [ 0.0077607500000000, 0.0017955700000000, 0.0040053000000000 ] - [ -0.0026873100000000, -0.0069434300000000, 0.0037713000000000 ] - [ 0.0001718300000000, 0.0002676600000000, -0.0001320200000000 ] - [ -0.0122191700000000, 0.0025111500000000, 0.0038275500000000 ] - [ 0.0000920200000000, 0.0001709700000000, 0.0007730500000000 ] - [ -0.0123579700000000, -0.0053342000000000, -0.0060769600000000 ] - [ 0.0014439800000000, 0.0013473300000000, -0.0016060800000000 ] - [ 0.0009691300000000, -0.0007152100000000, -0.0017004700000000 ] - [ 0.0002362500000000, 0.0003829900000000, 0.0006316900000000 ] - [ 0.0014826900000000, 0.0039065400000000, 0.0007793200000000 ] - [ -0.0005365900000000, -0.0015699600000000, -0.0004454400000000 ] - [ 0.0003130300000000, -0.0013017400000000, -0.0003445600000000 ] - [ -0.0012514800000000, -0.0018806600000000, -0.0038437300000000 ] - [ -0.0005985500000000, -0.0012376600000000, 0.0005242400000000 ] - [ -0.0186656500000000, -0.0005472900000000, -0.0019217600000000 ] - [ -0.0001125400000000, 0.0007069400000000, -0.0005183500000000 ] - [ -0.0284523400000000, -0.0132868100000000, -0.0039796000000000 ] - [ -0.0003317400000000, -0.0004744300000000, 0.0000849900000000 ] - [ 0.0015639100000000, -0.0007464700000000, -0.0016744900000000 ] - [ 0.0110723000000000, -0.0007283600000000, -0.0012238300000000 ] - [ -0.0016862600000000, -0.0001391200000000, -0.0001795200000000 ] - [ -0.0207925700000000, -0.0121856300000000, 0.0059972600000000 ] - [ -0.0003440500000000, -0.0003546400000000, 0.0001836800000000 ] - [ 0.0003845200000000, -0.0002873800000000, -0.0025193700000000 ] - [ -0.0102009400000000, -0.0039309600000000, 0.0042774500000000 ] - [ 0.0004497900000000, -0.0000777600000000, -0.0006511300000000 ] - [ -0.0100688000000000, 0.0008018900000000, 0.0010115800000000 ] - [ 0.0003918500000000, 0.0010293300000000, 0.0004931300000000 ] - [ -0.0002099100000000, -0.0008695000000000, -0.0005060600000000 ] - [ -0.0008612900000000, -0.0022342800000000, 0.0068327000000000 ] - [ 0.0067846700000000, -0.0037749100000000, -0.0008698500000000 ] - [ 0.0001376700000000, 0.0001892500000000, 0.0004499800000000 ] - [ 0.0089907900000000, 0.0026226800000000, -0.0039238800000000 ] - [ 0.0001031700000000, 0.0004952200000000, 0.0001124600000000 ] - [ -0.0006999000000000, 0.0003060800000000, 0.0002258100000000 ] - [ 0.0017057900000000, -0.0002884300000000, -0.0005501000000000 ] - [ 0.0000854100000000, 0.0004755200000000, -0.0003507300000000 ] - [ 0.0001218800000000, 0.0003478300000000, -0.0004308700000000 ] - [ -0.0003914600000000, 0.0027771300000000, 0.0002064000000000 ] - [ -0.0002637100000000, 0.0005476100000000, 0.0001167800000000 ] - [ 0.0022156100000000, 0.0000159000000000, 0.0000524400000000 ] - [ -0.0002261200000000, 0.0007809800000000, 0.0001532600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002846600000000, 0.0042844300000000, 0.0000594300000000 ] - [ 0.0000859600000000, 0.0035229200000000, 0.0000117600000000 ] - [ -0.0009960400000000, -0.0113447400000000, 0.0009873100000000 ] - [ -0.0007224100000000, -0.0070710600000000, -0.0012635200000000 ] - [ 0.0006182900000000, 0.0026851700000000, -0.0014278900000000 ] - [ -0.0009339700000000, 0.0144940200000000, -0.0033395300000000 ] - [ 0.0049243000000000, 0.0062131900000000, 0.0072978000000000 ] - [ -0.0062773400000000, 0.0054805100000000, 0.0026262400000000 ] - [ 0.0008108700000000, -0.0000196500000000, -0.0002224100000000 ] - [ -0.0000953700000000, 0.0013004700000000, 0.0003791500000000 ] - [ 0.0000848700000000, 0.0010185400000000, -0.0004368300000000 ] - [ -0.0001438500000000, 0.0012919900000000, -0.0001234100000000 ] - [ 0.0069004600000000, -0.0037200200000000, 0.0009954300000000 ] - [ -0.0037777700000000, 0.0051596100000000, 0.0047729500000000 ] - [ -0.0011618600000000, -0.0024530500000000, -0.0029056100000000 ] - [ -0.0002148000000000, 0.0024777800000000, -0.0001384300000000 ] - [ -0.0261120900000000, -0.1448269500000000, 0.0086488300000000 ] - [ 0.0121014800000000, 0.0152830400000000, -0.0102533800000000 ] - [ -0.0019960700000000, 0.0047336500000000, -0.0005028000000000 ] - [ 0.0004410500000000, 0.0066053300000000, 0.0001394300000000 ] - [ -0.0015525200000000, 0.0014783500000000, -0.0005907400000000 ] - [ 0.0004493600000000, 0.0043918100000000, 0.0015698700000000 ] - [ 0.0001662100000000, -0.0110392700000000, -0.0007853200000000 ] - [ -0.0004468000000000, 0.0056449900000000, -0.0003025800000000 ] - [ 0.0181998400000000, -0.0084449100000000, 0.0008851400000000 ] - [ 0.0004019400000000, 0.0047228600000000, -0.0009082500000000 ] - [ -0.0015886400000000, 0.0076004300000000, -0.0020544200000000 ] - [ -0.0008310000000000, 0.0056192900000000, -0.0000460000000000 ] - [ 0.0005891800000000, -0.0016980600000000, -0.0017001900000000 ] - [ -0.0061932000000000, -0.0127681800000000, 0.0177467600000000 ] - [ -0.0001407600000000, 0.0032939000000000, -0.0020028100000000 ] - [ -0.0222152200000000, -0.0084943100000000, -0.0038907800000000 ] - [ -0.0229700500000000, 0.0049893000000000, -0.0189405400000000 ] - [ 0.0037469000000000, -0.0034086800000000, -0.0265589200000000 ] - [ 0.0000515600000000, 0.0014745700000000, 0.0001814300000000 ] - [ -0.0002151600000000, 0.0039047600000000, 0.0006910300000000 ] - [ -0.0016828400000000, -0.0008757700000000, 0.0016832500000000 ] - [ 0.0013036300000000, 0.0053328500000000, 0.0008440100000000 ] - [ 0.0116291600000000, 0.0138937400000000, 0.0110952700000000 ] - [ 0.0016665900000000, 0.0068608000000000, 0.0011713900000000 ] - [ 0.0004201000000000, -0.0017593200000000, 0.0001099000000000 ] - [ 0.0056950900000000, 0.0044862200000000, 0.0052338600000000 ] - [ -0.0065871100000000, -0.0010279900000000, -0.0017160200000000 ] - [ 0.0009636000000000, -0.0035210500000000, -0.0006055200000000 ] - [ 0.0006420800000000, -0.0026782200000000, 0.0071233900000000 ] - [ -0.0007564300000000, -0.0025382300000000, -0.0050558400000000 ] - [ -0.0001581600000000, -0.0040296400000000, 0.0001358100000000 ] - [ -0.0001280000000000, -0.0015880300000000, -0.0009081700000000 ] - [ 0.0001759400000000, 0.0027957000000000, 0.0000126800000000 ] - [ 0.0012803100000000, -0.0045739400000000, 0.0010546000000000 ] - [ -0.0056699700000000, 0.0019513900000000, 0.0062036000000000 ] - [ 0.0012401900000000, -0.0025653200000000, 0.0004836400000000 ] - [ -0.0001150000000000, -0.0015760400000000, -0.0005606400000000 ] - [ 0.0007852500000000, 0.0016386300000000, 0.0012396400000000 ] - [ -0.0042982500000000, 0.0028894200000000, -0.0036832600000000 ] - [ 0.0023793600000000, -0.0048291300000000, 0.0023517900000000 ] - [ 0.0009492800000000, -0.0027206600000000, 0.0011737400000000 ] - [ 0.0004439000000000, 0.0125889800000000, -0.0010529100000000 ] - [ -0.0006185300000000, 0.0028722300000000, -0.0005444200000000 ] - [ 0.0005836500000000, 0.0181174000000000, 0.0105174500000000 ] - [ -0.0014597600000000, -0.0035823800000000, 0.0025213600000000 ] - [ 0.0011304500000000, 0.0005317200000000, -0.0019963300000000 ] - [ -0.0005359600000000, -0.0022140900000000, 0.0005582600000000 ] - [ -0.0020696800000000, -0.0049401600000000, -0.0014277200000000 ] - [ 0.0007714500000000, 0.0015801600000000, -0.0042391500000000 ] - [ 0.0014455200000000, -0.0042560200000000, -0.0008467400000000 ] - [ 0.0020403700000000, 0.0131093200000000, 0.0039735700000000 ] - [ 0.0006441200000000, -0.0023402700000000, 0.0012347300000000 ] - [ 0.0025825400000000, 0.0107777100000000, 0.0004038400000000 ] - [ -0.0001450400000000, -0.0050508300000000, -0.0000722300000000 ] - [ 0.0116137000000000, 0.0203717200000000, 0.0008758400000000 ] - [ 0.0013416100000000, -0.0032221800000000, 0.0003459200000000 ] - [ 0.0037903200000000, 0.0037505600000000, -0.0039334900000000 ] - [ 0.0016569300000000, 0.0131591400000000, -0.0017475000000000 ] - [ 0.0006190900000000, 0.0011547700000000, -0.0004443300000000 ] - [ 0.0121018500000000, 0.0243211500000000, -0.0068790600000000 ] - [ 0.0006216900000000, -0.0031894100000000, 0.0003088500000000 ] - [ -0.0012343200000000, 0.0026046200000000, 0.0026920200000000 ] - [ 0.0050172300000000, 0.0134011100000000, 0.0007397600000000 ] - [ 0.0003185300000000, -0.0005615300000000, -0.0005195200000000 ] - [ -0.0015101500000000, 0.0174544900000000, 0.0003756800000000 ] - [ 0.0000282500000000, -0.0030702500000000, -0.0012869300000000 ] - [ -0.0000040700000000, -0.0022447000000000, -0.0008410600000000 ] - [ 0.0039943000000000, 0.0027341300000000, 0.0056441500000000 ] - [ 0.0036742400000000, -0.0009196900000000, 0.0000992400000000 ] - [ -0.0007849300000000, -0.0031329800000000, 0.0007482900000000 ] - [ -0.0039053300000000, 0.0004330800000000, 0.0009373100000000 ] - [ 0.0009026100000000, -0.0030603900000000, 0.0005104400000000 ] - [ 0.0004834000000000, -0.0028593500000000, -0.0003308700000000 ] - [ 0.0004695500000000, -0.0015428500000000, 0.0002881000000000 ] - [ -0.0010189000000000, -0.0003574000000000, -0.0009523400000000 ] - [ -0.0014546600000000, -0.0029009000000000, -0.0001846600000000 ] - [ -0.0014446700000000, -0.0075273500000000, -0.0012875000000000 ] - [ -0.0004893400000000, -0.0037533200000000, 0.0004137600000000 ] - [ -0.0000924700000000, -0.0031841100000000, -0.0001372900000000 ] - [ 0.0000549600000000, -0.0029995800000000, -0.0004498500000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002830900000000, -0.0046080900000000, -0.0002626900000000 ] - [ -0.0000907700000000, -0.0038453800000000, 0.0001880700000000 ] - [ 0.0009953400000000, 0.0110364700000000, -0.0007447300000000 ] - [ 0.0007456600000000, 0.0067747400000000, 0.0010811100000000 ] - [ -0.0006141400000000, -0.0023656100000000, 0.0012313700000000 ] - [ 0.0009407900000000, -0.0143013600000000, 0.0035854600000000 ] - [ -0.0048953500000000, -0.0058925600000000, -0.0074593400000000 ] - [ 0.0062277000000000, -0.0051754900000000, -0.0024369200000000 ] - [ -0.0006799900000000, 0.0000105900000000, -0.0002101900000000 ] - [ -0.0000360400000000, -0.0012905800000000, 0.0000562100000000 ] - [ -0.0002162000000000, -0.0010346900000000, 0.0000046000000000 ] - [ 0.0000129000000000, -0.0013122200000000, 0.0005578700000000 ] - [ -0.0067663700000000, 0.0037795300000000, -0.0014354800000000 ] - [ 0.0039435500000000, -0.0052006400000000, -0.0043900400000000 ] - [ 0.0012909700000000, 0.0024837600000000, 0.0033387800000000 ] - [ 0.0000853700000000, -0.0024629400000000, -0.0002965300000000 ] - [ 0.0256267900000000, 0.1442246200000000, -0.0083979600000000 ] - [ -0.0117757200000000, -0.0143316200000000, 0.0099909500000000 ] - [ 0.0017579600000000, -0.0038145100000000, 0.0006835300000000 ] - [ -0.0002057400000000, -0.0075282700000000, 0.0000289600000000 ] - [ 0.0017955000000000, -0.0005838300000000, 0.0007757200000000 ] - [ -0.0006857300000000, -0.0034720300000000, -0.0017467500000000 ] - [ -0.0004040900000000, 0.0101412200000000, 0.0006152600000000 ] - [ 0.0006886600000000, -0.0065651800000000, 0.0001374500000000 ] - [ -0.0177295700000000, 0.0092145800000000, -0.0009536600000000 ] - [ -0.0008483900000000, -0.0039886900000000, 0.0009728000000000 ] - [ 0.0017742200000000, -0.0060593600000000, 0.0019296500000000 ] - [ 0.0003947400000000, -0.0048887200000000, -0.0000109100000000 ] - [ -0.0010325400000000, 0.0009525000000000, 0.0016508000000000 ] - [ 0.0066226100000000, 0.0134965200000000, -0.0176439300000000 ] - [ 0.0003368800000000, -0.0017431500000000, 0.0021202100000000 ] - [ 0.0221411500000000, 0.0069363300000000, 0.0040361200000000 ] - [ 0.0223423500000000, -0.0058432900000000, 0.0189451300000000 ] - [ -0.0039923000000000, 0.0018694200000000, 0.0265378700000000 ] - [ 0.0003916200000000, -0.0022104500000000, -0.0002384200000000 ] - [ 0.0004049100000000, -0.0054747700000000, -0.0008047100000000 ] - [ 0.0014900700000000, 0.0024471500000000, -0.0015665800000000 ] - [ -0.0011045300000000, -0.0068955400000000, -0.0007222100000000 ] - [ -0.0118545700000000, -0.0123008900000000, -0.0112940900000000 ] - [ -0.0012332300000000, -0.0076215000000000, -0.0011232400000000 ] - [ -0.0015919600000000, 0.0019130200000000, 0.0004333800000000 ] - [ -0.0057495800000000, -0.0039503200000000, -0.0055736800000000 ] - [ 0.0056566300000000, 0.0009049400000000, 0.0019954100000000 ] - [ -0.0010531500000000, 0.0032406400000000, -0.0003589400000000 ] - [ -0.0011575500000000, 0.0029236300000000, -0.0074747800000000 ] - [ 0.0007167000000000, 0.0019640600000000, 0.0053662800000000 ] - [ -0.0005762300000000, 0.0039918200000000, 0.0008650900000000 ] - [ -0.0000055600000000, 0.0017045500000000, 0.0003602800000000 ] - [ -0.0007044900000000, -0.0030516400000000, 0.0003109500000000 ] - [ -0.0003425800000000, 0.0044736500000000, -0.0007756500000000 ] - [ 0.0047337900000000, -0.0018520600000000, -0.0059276600000000 ] - [ -0.0000734200000000, 0.0024115300000000, 0.0000604800000000 ] - [ 0.0001951000000000, 0.0018644500000000, -0.0004085300000000 ] - [ 0.0003845600000000, -0.0014822100000000, -0.0007013800000000 ] - [ 0.0041713600000000, -0.0030082900000000, 0.0031480300000000 ] - [ -0.0030976400000000, 0.0049231000000000, -0.0013474300000000 ] - [ -0.0004264600000000, 0.0024792200000000, -0.0008492400000000 ] - [ -0.0007113400000000, -0.0122933900000000, 0.0020689200000000 ] - [ 0.0005410200000000, -0.0025813700000000, -0.0004256600000000 ] - [ -0.0012709400000000, -0.0186830200000000, -0.0115560500000000 ] - [ 0.0014925100000000, 0.0030413900000000, -0.0028432800000000 ] - [ -0.0011685400000000, -0.0010863600000000, 0.0016785100000000 ] - [ 0.0004578100000000, 0.0019250700000000, 0.0004052500000000 ] - [ 0.0025842800000000, 0.0051884600000000, 0.0017556400000000 ] - [ -0.0006891400000000, -0.0018660900000000, 0.0052076900000000 ] - [ -0.0009211100000000, 0.0040193900000000, 0.0005248700000000 ] - [ -0.0013112500000000, -0.0131629200000000, -0.0029936600000000 ] - [ -0.0006078600000000, 0.0018046500000000, -0.0009091900000000 ] - [ -0.0013937600000000, -0.0101779600000000, -0.0014715300000000 ] - [ -0.0005921700000000, 0.0050128400000000, -0.0009313300000000 ] - [ -0.0120091800000000, -0.0200783200000000, -0.0002717200000000 ] - [ -0.0012170000000000, 0.0031129000000000, -0.0008988400000000 ] - [ -0.0049559200000000, -0.0039058300000000, 0.0033838300000000 ] - [ -0.0009535800000000, -0.0132327700000000, 0.0007525300000000 ] - [ -0.0015516800000000, -0.0012692200000000, 0.0001716300000000 ] - [ -0.0128457400000000, -0.0245074600000000, 0.0079032600000000 ] - [ -0.0005834600000000, 0.0037372400000000, 0.0000113800000000 ] - [ 0.0013701100000000, -0.0024782000000000, -0.0032449500000000 ] - [ -0.0053029500000000, -0.0128996400000000, 0.0000865400000000 ] - [ 0.0004169900000000, 0.0005991800000000, -0.0004840100000000 ] - [ 0.0012659200000000, -0.0180392300000000, -0.0005334200000000 ] - [ 0.0000049700000000, 0.0036178600000000, 0.0009618400000000 ] - [ 0.0005341500000000, 0.0025007200000000, 0.0005112500000000 ] - [ -0.0038594900000000, -0.0026071600000000, -0.0051363600000000 ] - [ -0.0041937000000000, 0.0011593900000000, 0.0002241000000000 ] - [ 0.0009244100000000, 0.0030225400000000, -0.0002041900000000 ] - [ 0.0039805800000000, -0.0007113900000000, -0.0019133200000000 ] - [ 0.0002685800000000, 0.0029113400000000, -0.0010630400000000 ] - [ 0.0004506300000000, 0.0029673100000000, 0.0005985700000000 ] - [ 0.0004601600000000, 0.0014437400000000, -0.0005579000000000 ] - [ 0.0002839000000000, 0.0004096300000000, -0.0000526400000000 ] - [ 0.0002911700000000, 0.0030587600000000, -0.0003570900000000 ] - [ 0.0021966400000000, 0.0075763200000000, 0.0023174000000000 ] - [ 0.0005736700000000, 0.0040507700000000, 0.0005589400000000 ] - [ 0.0010221400000000, 0.0032934100000000, -0.0001320700000000 ] - [ -0.0001878900000000, 0.0031212600000000, 0.0010059900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004755700000000, -0.0004535700000000, 0.0000247300000000 ] - [ 0.0002438600000000, -0.0001767500000000, 0.0011868600000000 ] - [ -0.0008077000000000, -0.0019666200000000, 0.0189724300000000 ] - [ 0.0021609800000000, -0.0001210400000000, 0.0010947400000000 ] - [ -0.0009002100000000, -0.0017560100000000, 0.0001916200000000 ] - [ 0.0012930900000000, -0.0051876300000000, -0.0035197000000000 ] - [ 0.0063727500000000, 0.0068122300000000, 0.0020552800000000 ] - [ -0.0041436800000000, 0.0026468000000000, -0.0056786600000000 ] - [ 0.0002324400000000, -0.0002659200000000, 0.0016686100000000 ] - [ -0.0001775100000000, 0.0001501000000000, 0.0004231700000000 ] - [ 0.0000599300000000, 0.0002454400000000, 0.0010647000000000 ] - [ 0.0003097500000000, -0.0004023500000000, -0.0001100600000000 ] - [ -0.0001849300000000, 0.0008216600000000, -0.0057269400000000 ] - [ -0.0037622300000000, 0.0047529100000000, -0.0005298000000000 ] - [ 0.0031136100000000, -0.0023412200000000, 0.0054779100000000 ] - [ -0.0001208900000000, 0.0000335800000000, -0.0010233800000000 ] - [ -0.0074205700000000, 0.0082644300000000, -0.1406803800000000 ] - [ -0.0110821700000000, -0.0096635800000000, -0.0031820100000000 ] - [ -0.0006385900000000, 0.0010358800000000, 0.0062269200000000 ] - [ 0.0003538800000000, -0.0004010100000000, -0.0021036000000000 ] - [ -0.0007157600000000, 0.0011516900000000, 0.0065310000000000 ] - [ 0.0020654900000000, 0.0021146300000000, -0.0025294000000000 ] - [ -0.0031372000000000, 0.0002381200000000, 0.0029686100000000 ] - [ 0.0006395000000000, -0.0002364300000000, 0.0009298700000000 ] - [ 0.0029924700000000, 0.0015136900000000, -0.0033352800000000 ] - [ -0.0004569400000000, -0.0001627700000000, 0.0008247400000000 ] - [ 0.0007538500000000, -0.0034646600000000, 0.0020452400000000 ] - [ 0.0000121200000000, 0.0002049600000000, -0.0015006700000000 ] - [ -0.0010780200000000, -0.0003873000000000, 0.0058867800000000 ] - [ -0.0094781300000000, 0.0066188400000000, 0.0241396200000000 ] - [ 0.0000519800000000, 0.0008132300000000, 0.0018776200000000 ] - [ 0.0055995900000000, -0.0012390800000000, -0.0021357100000000 ] - [ 0.0269192700000000, -0.0184830600000000, 0.0120146800000000 ] - [ -0.0077160800000000, -0.0130641900000000, 0.0190824900000000 ] - [ 0.0001607300000000, -0.0001000300000000, 0.0010288900000000 ] - [ -0.0003446300000000, 0.0008439800000000, -0.0002888900000000 ] - [ -0.0013206200000000, 0.0006533400000000, 0.0024933400000000 ] - [ -0.0001812300000000, -0.0009234500000000, -0.0009948900000000 ] - [ 0.0144925000000000, 0.0229776200000000, 0.0102765700000000 ] - [ 0.0007729800000000, 0.0040822200000000, 0.0001559200000000 ] - [ -0.0004914900000000, -0.0001723000000000, -0.0003050700000000 ] - [ -0.0013809100000000, 0.0011936600000000, 0.0005479600000000 ] - [ -0.0081197000000000, -0.0048396000000000, 0.0004681100000000 ] - [ -0.0002439600000000, -0.0003074700000000, 0.0007995200000000 ] - [ -0.0020292200000000, 0.0060157200000000, -0.0060181900000000 ] - [ -0.0011508400000000, -0.0053644800000000, -0.0076853300000000 ] - [ -0.0001438800000000, -0.0003740200000000, 0.0000993300000000 ] - [ -0.0001673200000000, -0.0000822000000000, -0.0008476300000000 ] - [ 0.0003753500000000, 0.0004730700000000, -0.0024801000000000 ] - [ 0.0006360200000000, 0.0024619100000000, 0.0000110200000000 ] - [ 0.0043691900000000, 0.0016311900000000, -0.0040514700000000 ] - [ 0.0004319200000000, -0.0000892700000000, 0.0012755900000000 ] - [ 0.0000899000000000, 0.0001265700000000, -0.0012283500000000 ] - [ 0.0011061400000000, -0.0001599900000000, -0.0025724500000000 ] - [ 0.0002697800000000, -0.0001792700000000, 0.0017671500000000 ] - [ -0.0039781200000000, 0.0058240800000000, 0.0007776700000000 ] - [ 0.0000754000000000, 0.0000854500000000, -0.0007888300000000 ] - [ -0.0002660600000000, 0.0014075400000000, 0.0077867300000000 ] - [ -0.0006668400000000, -0.0005638400000000, -0.0046239500000000 ] - [ 0.0013673600000000, 0.0147173500000000, 0.0287642900000000 ] - [ 0.0006938600000000, 0.0009464700000000, -0.0018899300000000 ] - [ 0.0005290300000000, -0.0010781200000000, -0.0012619600000000 ] - [ 0.0000170900000000, 0.0001355700000000, -0.0008076700000000 ] - [ 0.0003299500000000, 0.0004299000000000, 0.0029432500000000 ] - [ 0.0001844000000000, -0.0021831700000000, -0.0081554700000000 ] - [ -0.0003809500000000, 0.0012824100000000, 0.0001402700000000 ] - [ 0.0027970500000000, 0.0011426800000000, -0.0101730600000000 ] - [ -0.0006406600000000, 0.0000251800000000, -0.0019466000000000 ] - [ 0.0020196100000000, -0.0014014300000000, 0.0122275600000000 ] - [ -0.0001744700000000, -0.0000578100000000, 0.0000798700000000 ] - [ 0.0031981400000000, 0.0004146300000000, 0.0126797600000000 ] - [ -0.0004647500000000, 0.0005963700000000, 0.0001630100000000 ] - [ 0.0057052900000000, -0.0017962000000000, -0.0050021900000000 ] - [ -0.0011963300000000, -0.0011670900000000, 0.0016820300000000 ] - [ 0.0002412500000000, -0.0007595900000000, -0.0026126600000000 ] - [ -0.0100586900000000, -0.0123557400000000, 0.0182033500000000 ] - [ 0.0003875600000000, -0.0005913800000000, 0.0010399400000000 ] - [ 0.0030071200000000, 0.0012442900000000, -0.0045590400000000 ] - [ -0.0028617200000000, -0.0005553200000000, 0.0134868900000000 ] - [ 0.0007728400000000, -0.0002812000000000, -0.0014781100000000 ] - [ -0.0020383600000000, 0.0008234700000000, 0.0101630000000000 ] - [ -0.0001994600000000, -0.0003765900000000, 0.0004599100000000 ] - [ 0.0011968700000000, -0.0009256600000000, -0.0010136000000000 ] - [ -0.0050085700000000, 0.0022108900000000, -0.0053100700000000 ] - [ -0.0018670300000000, 0.0013812500000000, 0.0021793000000000 ] - [ 0.0003039300000000, 0.0009948200000000, 0.0004151900000000 ] - [ -0.0011802400000000, -0.0009507600000000, 0.0021904900000000 ] - [ 0.0003423200000000, 0.0002819200000000, -0.0010949900000000 ] - [ 0.0004766600000000, -0.0011121700000000, -0.0001839600000000 ] - [ 0.0008024900000000, -0.0003309600000000, -0.0008975300000000 ] - [ -0.0006538500000000, 0.0001021900000000, -0.0025721500000000 ] - [ -0.0014932800000000, -0.0012216900000000, 0.0000962600000000 ] - [ -0.0003856600000000, -0.0099086200000000, 0.0021840000000000 ] - [ 0.0003331300000000, -0.0007404300000000, 0.0020349200000000 ] - [ 0.0005090200000000, -0.0003468900000000, 0.0005092300000000 ] - [ 0.0002156200000000, -0.0008539700000000, -0.0009182200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004740000000000, 0.0001369600000000, -0.0002186600000000 ] - [ -0.0002512600000000, -0.0001386600000000, -0.0009883500000000 ] - [ 0.0008263800000000, 0.0016699400000000, -0.0189022100000000 ] - [ -0.0021736600000000, -0.0001879400000000, -0.0012647000000000 ] - [ 0.0009008400000000, 0.0020795400000000, -0.0004068900000000 ] - [ -0.0012731800000000, 0.0055430100000000, 0.0037052900000000 ] - [ -0.0063444800000000, -0.0064766000000000, -0.0022996200000000 ] - [ 0.0041304000000000, -0.0023397600000000, 0.0058613500000000 ] - [ -0.0001080800000000, 0.0002490300000000, -0.0021094700000000 ] - [ 0.0000459000000000, -0.0001359800000000, 0.0000102400000000 ] - [ -0.0001864800000000, -0.0002540500000000, -0.0015003200000000 ] - [ -0.0004463600000000, 0.0003850100000000, 0.0005503400000000 ] - [ 0.0003369900000000, -0.0007934000000000, 0.0053038300000000 ] - [ 0.0039202100000000, -0.0047865400000000, 0.0009986100000000 ] - [ -0.0029477400000000, 0.0023242800000000, -0.0050261600000000 ] - [ -0.0000050600000000, -0.0000214000000000, 0.0005891300000000 ] - [ 0.0084501000000000, -0.0087621800000000, 0.1423855300000000 ] - [ 0.0113801700000000, 0.0105801400000000, 0.0031174500000000 ] - [ 0.0004068100000000, -0.0001507500000000, -0.0060717900000000 ] - [ -0.0001203700000000, -0.0005110800000000, 0.0022813800000000 ] - [ 0.0009446600000000, -0.0002150200000000, -0.0063663000000000 ] - [ -0.0023272500000000, -0.0012022500000000, 0.0023913600000000 ] - [ 0.0028809300000000, -0.0011617400000000, -0.0031772100000000 ] - [ -0.0003978300000000, -0.0006757500000000, -0.0011093000000000 ] - [ -0.0027195300000000, -0.0007806600000000, 0.0032520600000000 ] - [ 0.0000137700000000, 0.0009014800000000, -0.0007787600000000 ] - [ -0.0005482900000000, 0.0050358500000000, -0.0021604700000000 ] - [ -0.0004589200000000, 0.0005399500000000, 0.0014454900000000 ] - [ 0.0006439700000000, -0.0003358700000000, -0.0059533200000000 ] - [ 0.0098397500000000, -0.0057065000000000, -0.0239794900000000 ] - [ 0.0001423300000000, 0.0007533200000000, -0.0017511700000000 ] - [ -0.0059403600000000, -0.0003026000000000, 0.0021840700000000 ] - [ -0.0276117100000000, 0.0179714500000000, -0.0119905800000000 ] - [ 0.0073929600000000, 0.0113250300000000, -0.0192600100000000 ] - [ 0.0002842100000000, -0.0006452300000000, -0.0010881200000000 ] - [ 0.0005448100000000, -0.0024011400000000, 0.0001659500000000 ] - [ 0.0011448200000000, 0.0009001800000000, -0.0023732300000000 ] - [ 0.0003680500000000, -0.0006492100000000, 0.0011046200000000 ] - [ -0.0148227000000000, -0.0216338300000000, -0.0104960500000000 ] - [ -0.0003349600000000, -0.0048497100000000, -0.0000937300000000 ] - [ -0.0006846300000000, 0.0003309500000000, 0.0008495900000000 ] - [ 0.0013724000000000, -0.0006336000000000, -0.0008096800000000 ] - [ 0.0072455300000000, 0.0047663100000000, -0.0002048500000000 ] - [ 0.0001692700000000, 0.0000094200000000, -0.0017727000000000 ] - [ 0.0015191800000000, -0.0057480700000000, 0.0057225500000000 ] - [ 0.0011180700000000, 0.0048442200000000, 0.0080112500000000 ] - [ -0.0005900600000000, 0.0003300300000000, 0.0009056700000000 ] - [ 0.0000343400000000, 0.0001989300000000, 0.0002951000000000 ] - [ -0.0009042600000000, -0.0007150800000000, 0.0028083800000000 ] - [ 0.0002861400000000, -0.0025656600000000, 0.0002564400000000 ] - [ -0.0052893600000000, -0.0015038600000000, 0.0043559000000000 ] - [ 0.0007456700000000, -0.0000671100000000, -0.0007361200000000 ] - [ -0.0000121300000000, 0.0001636300000000, 0.0002682700000000 ] - [ 0.0000631400000000, 0.0003131600000000, 0.0031197900000000 ] - [ -0.0003574100000000, 0.0000686900000000, -0.0022690900000000 ] - [ 0.0032612100000000, -0.0058013300000000, 0.0002212900000000 ] - [ 0.0004499900000000, -0.0003297100000000, 0.0011132400000000 ] - [ -0.0000833900000000, -0.0009086100000000, -0.0065492000000000 ] - [ 0.0005676000000000, 0.0008432400000000, 0.0036633600000000 ] - [ -0.0022512900000000, -0.0161110300000000, -0.0306469100000000 ] - [ -0.0006559900000000, -0.0014903700000000, 0.0015640100000000 ] - [ -0.0005675600000000, 0.0005367100000000, 0.0009329900000000 ] - [ -0.0000920100000000, -0.0004211800000000, 0.0017784600000000 ] - [ 0.0001974600000000, -0.0001633100000000, -0.0026193300000000 ] - [ -0.0000994200000000, 0.0018585100000000, 0.0091373300000000 ] - [ 0.0009064100000000, -0.0015284800000000, -0.0004682600000000 ] - [ -0.0019845300000000, -0.0011605300000000, 0.0111086000000000 ] - [ 0.0006709800000000, -0.0005787000000000, 0.0022605900000000 ] - [ -0.0009050500000000, 0.0021717900000000, -0.0135645300000000 ] - [ -0.0005588500000000, 0.0000202400000000, -0.0010836500000000 ] - [ -0.0042434900000000, -0.0005170600000000, -0.0121782600000000 ] - [ 0.0006013400000000, -0.0007204700000000, -0.0007105800000000 ] - [ -0.0068406900000000, 0.0016245600000000, 0.0044571600000000 ] - [ 0.0019886600000000, 0.0011162400000000, -0.0026911600000000 ] - [ -0.0011897000000000, 0.0006682900000000, 0.0023462300000000 ] - [ 0.0095257200000000, 0.0122336200000000, -0.0175242100000000 ] - [ -0.0003551800000000, 0.0011381100000000, -0.0007192100000000 ] - [ -0.0029004600000000, -0.0011499700000000, 0.0040133000000000 ] - [ 0.0027901100000000, 0.0008637100000000, -0.0125619100000000 ] - [ -0.0000433200000000, 0.0003293100000000, 0.0004793700000000 ] - [ 0.0011704700000000, -0.0007716700000000, -0.0103968700000000 ] - [ 0.0002328100000000, 0.0009255400000000, -0.0007717600000000 ] - [ -0.0006748200000000, 0.0011608500000000, 0.0007004700000000 ] - [ 0.0051719700000000, -0.0021157500000000, 0.0058587200000000 ] - [ 0.0013922600000000, -0.0011712700000000, -0.0018647000000000 ] - [ -0.0001718400000000, -0.0011174200000000, 0.0001410800000000 ] - [ 0.0013146100000000, 0.0006865300000000, -0.0032010100000000 ] - [ 0.0008285800000000, -0.0004320800000000, 0.0005614500000000 ] - [ 0.0004526600000000, 0.0012165400000000, 0.0004574800000000 ] - [ 0.0001339000000000, 0.0002214400000000, 0.0006259400000000 ] - [ -0.0000806800000000, -0.0000723800000000, 0.0015731100000000 ] - [ 0.0003281100000000, 0.0013812500000000, -0.0006437000000000 ] - [ 0.0011227500000000, 0.0100237900000000, -0.0011910800000000 ] - [ -0.0002576600000000, 0.0010364500000000, -0.0010806600000000 ] - [ 0.0004295800000000, 0.0004553800000000, -0.0007784500000000 ] - [ -0.0003510200000000, 0.0009799500000000, 0.0014700100000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000928200000000, -0.0007376900000000, 0.0001851700000000 ] - [ 0.0000782700000000, -0.0001290400000000, 0.0001315800000000 ] - [ 0.0001718800000000, 0.0002362000000000, 0.0018921300000000 ] - [ 0.0003022400000000, -0.0045059600000000, -0.0092090200000000 ] - [ 0.0001896500000000, -0.0006333500000000, 0.0001312700000000 ] - [ 0.0001260100000000, 0.0011596300000000, -0.0001824700000000 ] - [ -0.0011771900000000, -0.0091054500000000, -0.0163859700000000 ] - [ 0.0192751600000000, 0.0125928900000000, 0.0058145500000000 ] - [ 0.0004138100000000, -0.0002993000000000, -0.0002007200000000 ] - [ -0.0002400700000000, 0.0003809600000000, 0.0003837700000000 ] - [ 0.0002124400000000, -0.0002170100000000, -0.0002884100000000 ] - [ 0.0006205200000000, 0.0024893800000000, -0.0010497200000000 ] - [ 0.0037776500000000, -0.0036893300000000, -0.0005387800000000 ] - [ -0.0005132600000000, 0.0006001400000000, 0.0006344200000000 ] - [ -0.0005613200000000, 0.0007789700000000, -0.0008817100000000 ] - [ 0.0005172400000000, -0.0007109800000000, -0.0002811000000000 ] - [ 0.0303525400000000, 0.0175000600000000, 0.0029355100000000 ] - [ -0.0076295100000000, -0.0221525900000000, 0.0271195300000000 ] - [ -0.0003564700000000, 0.0006261500000000, 0.0000236400000000 ] - [ 0.0006030100000000, 0.0001619600000000, -0.0001513600000000 ] - [ 0.0016994100000000, 0.0012661100000000, 0.0009469100000000 ] - [ -0.0000001700000000, -0.0009879400000000, -0.0006351400000000 ] - [ 0.0009235500000000, -0.0068648700000000, 0.0095695800000000 ] - [ 0.0000398500000000, -0.0010794600000000, -0.0003194100000000 ] - [ -0.4232360600000000, -0.0109205700000000, -0.0150771700000000 ] - [ 0.0001075700000000, 0.0005226200000000, 0.0000136700000000 ] - [ 0.0023583900000000, 0.0011928800000000, 0.0000200500000000 ] - [ -0.0009707400000000, -0.0004087000000000, -0.0001510100000000 ] - [ -0.0026332900000000, 0.0007530600000000, 0.0012087400000000 ] - [ 0.0050715100000000, 0.0008099700000000, -0.0039420900000000 ] - [ -0.0006379600000000, 0.0007552400000000, 0.0009453200000000 ] - [ -0.0142017300000000, -0.0043699300000000, 0.0049962800000000 ] - [ 0.0082822100000000, 0.0005806600000000, -0.0021812900000000 ] - [ 0.0022966500000000, -0.0001415500000000, -0.0024142700000000 ] - [ -0.0000879200000000, -0.0009389700000000, -0.0000155900000000 ] - [ 0.0017902900000000, -0.0000875400000000, 0.0001996800000000 ] - [ -0.0016137000000000, -0.0004890200000000, 0.0001215500000000 ] - [ -0.0053888700000000, -0.0026571400000000, -0.0010839400000000 ] - [ 0.0029887800000000, 0.0026367200000000, 0.0005682500000000 ] - [ 0.0006889800000000, -0.0000146200000000, 0.0001278000000000 ] - [ -0.0003154600000000, 0.0002622900000000, 0.0002857300000000 ] - [ 0.0036524000000000, 0.0025812900000000, -0.0017826700000000 ] - [ -0.0022881900000000, 0.0005323000000000, 0.0002712400000000 ] - [ 0.0004202900000000, 0.0000889100000000, -0.0006030200000000 ] - [ -0.0003902400000000, -0.0003209300000000, 0.0005976200000000 ] - [ -0.0006708200000000, -0.0007922300000000, -0.0004443300000000 ] - [ -0.0006101800000000, -0.0003204600000000, 0.0004311600000000 ] - [ 0.0000814300000000, 0.0004020000000000, -0.0002349800000000 ] - [ 0.0011589000000000, 0.0014955500000000, -0.0003401800000000 ] - [ -0.0012308400000000, 0.0005000200000000, -0.0003849400000000 ] - [ -0.0028785700000000, 0.0011015200000000, 0.0007722700000000 ] - [ 0.0009629600000000, 0.0003023400000000, 0.0002708300000000 ] - [ 0.0002074900000000, 0.0004081200000000, -0.0004340800000000 ] - [ 0.0015452200000000, -0.0008300200000000, -0.0003157600000000 ] - [ 0.0640081100000000, 0.0175929900000000, 0.0645394500000000 ] - [ -0.0029139100000000, -0.0001121900000000, 0.0017894900000000 ] - [ 0.0003881400000000, 0.0000078200000000, 0.0001072500000000 ] - [ -0.0071297000000000, 0.0018284500000000, 0.0050037600000000 ] - [ 0.0027314900000000, -0.0001671600000000, -0.0013258800000000 ] - [ -0.0024254800000000, -0.0028101000000000, -0.0035901000000000 ] - [ 0.0037159400000000, 0.0012026800000000, -0.0013413000000000 ] - [ 0.0007152200000000, 0.0005387500000000, -0.0002155100000000 ] - [ -0.0002501900000000, -0.0001426900000000, 0.0004543400000000 ] - [ 0.0055960600000000, 0.0068390000000000, 0.0004648600000000 ] - [ -0.0013782200000000, -0.0000744500000000, 0.0014527000000000 ] - [ -0.0003277900000000, -0.0002123000000000, 0.0000072200000000 ] - [ -0.0007501100000000, -0.0004437000000000, 0.0014351500000000 ] - [ -0.0007310700000000, -0.0005445500000000, -0.0001195900000000 ] - [ -0.0076004900000000, 0.0012482800000000, -0.0050094600000000 ] - [ 0.0003279200000000, 0.0018321900000000, -0.0004967100000000 ] - [ 0.2142653400000000, -0.0120501100000000, 0.0023683800000000 ] - [ 0.0003947400000000, 0.0001728600000000, -0.0001564400000000 ] - [ -0.0047502300000000, -0.0004509600000000, -0.0010001900000000 ] - [ 0.0432412800000000, -0.0306505600000000, -0.0100030500000000 ] - [ 0.0005232300000000, 0.0000330200000000, -0.0001394600000000 ] - [ -0.0032134400000000, -0.0028894600000000, 0.0036526100000000 ] - [ -0.0009326000000000, -0.0005640200000000, 0.0000045600000000 ] - [ 0.0032798200000000, -0.0006708800000000, -0.0016944300000000 ] - [ -0.0099107200000000, 0.0012864000000000, 0.0023566300000000 ] - [ 0.0005218800000000, 0.0007694700000000, -0.0004548600000000 ] - [ 0.0067835300000000, -0.0045499900000000, -0.0003365400000000 ] - [ 0.0013175000000000, 0.0010524600000000, 0.0005014100000000 ] - [ -0.0009141400000000, -0.0008451700000000, -0.0012993400000000 ] - [ -0.0028114800000000, -0.0004170700000000, 0.0002097500000000 ] - [ -0.0002839300000000, 0.0038902200000000, -0.0001179400000000 ] - [ -0.0002404200000000, -0.0001961700000000, 0.0002977400000000 ] - [ 0.0733131900000000, 0.0427788200000000, -0.0584100500000000 ] - [ 0.0003778200000000, -0.0001249300000000, -0.0001890100000000 ] - [ -0.0007221800000000, 0.0005976200000000, 0.0001359900000000 ] - [ 0.0011388100000000, -0.0004044700000000, -0.0006305700000000 ] - [ 0.0007334600000000, -0.0004574300000000, 0.0001024300000000 ] - [ -0.0010426400000000, 0.0001258700000000, -0.0002291300000000 ] - [ -0.0001234900000000, -0.0006994900000000, 0.0003794900000000 ] - [ -0.0002609000000000, 0.0000287800000000, 0.0004886000000000 ] - [ 0.0023621100000000, -0.0016514700000000, -0.0002697000000000 ] - [ -0.0002133700000000, -0.0000096500000000, 0.0002083400000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000901600000000, 0.0004226300000000, -0.0003855800000000 ] - [ -0.0000858200000000, -0.0001831800000000, 0.0000675600000000 ] - [ -0.0001577500000000, -0.0005545600000000, -0.0016977400000000 ] - [ -0.0003546300000000, 0.0041770600000000, 0.0089925400000000 ] - [ -0.0001896300000000, 0.0009565900000000, -0.0003334000000000 ] - [ -0.0001205200000000, -0.0008476600000000, 0.0003830800000000 ] - [ 0.0011856900000000, 0.0094725300000000, 0.0162520200000000 ] - [ -0.0190939400000000, -0.0120718900000000, -0.0055141000000000 ] - [ -0.0002859300000000, 0.0002868500000000, -0.0002353800000000 ] - [ 0.0001073800000000, -0.0003669400000000, 0.0000527400000000 ] - [ -0.0003380600000000, 0.0002044500000000, -0.0001453600000000 ] - [ -0.0007629700000000, -0.0024937000000000, 0.0014757600000000 ] - [ -0.0036378100000000, 0.0036580600000000, 0.0001022200000000 ] - [ 0.0006466100000000, -0.0006135300000000, -0.0002010500000000 ] - [ 0.0006952000000000, -0.0007660600000000, 0.0013189300000000 ] - [ -0.0006440000000000, 0.0007271900000000, -0.0001554900000000 ] - [ -0.0306859300000000, -0.0184303800000000, -0.0027770700000000 ] - [ 0.0079111400000000, 0.0231597300000000, -0.0274098700000000 ] - [ 0.0001208200000000, 0.0002868600000000, 0.0001465100000000 ] - [ -0.0003688300000000, -0.0010645600000000, 0.0003192800000000 ] - [ -0.0014770500000000, -0.0003545500000000, -0.0007753400000000 ] - [ -0.0002455000000000, 0.0019129400000000, 0.0004726100000000 ] - [ -0.0012062500000000, 0.0059500900000000, -0.0097468800000000 ] - [ 0.0002029800000000, 0.0001703700000000, 0.0001522100000000 ] - [ 0.4414430700000000, 0.0089169400000000, 0.0157244900000000 ] - [ -0.0005510100000000, 0.0002215500000000, 0.0000455000000000 ] - [ -0.0021520300000000, 0.0003849800000000, -0.0001449400000000 ] - [ 0.0005293900000000, 0.0011524100000000, 0.0000936200000000 ] - [ 0.0021952900000000, -0.0014926700000000, -0.0012679500000000 ] - [ -0.0046251200000000, -0.0000807300000000, 0.0040177900000000 ] - [ 0.0008299200000000, 0.0007986600000000, -0.0008238200000000 ] - [ 0.0141058500000000, 0.0029052400000000, -0.0048829300000000 ] - [ -0.0086927000000000, -0.0012762200000000, 0.0021627600000000 ] - [ -0.0024999000000000, -0.0014252700000000, 0.0023050600000000 ] - [ 0.0005318800000000, 0.0002043600000000, -0.0000426900000000 ] - [ -0.0015890500000000, -0.0014642800000000, -0.0003121500000000 ] - [ 0.0014224100000000, 0.0020524400000000, -0.0000027400000000 ] - [ 0.0055902900000000, 0.0010892200000000, 0.0012063300000000 ] - [ -0.0031894200000000, -0.0010842200000000, -0.0006877600000000 ] - [ -0.0002459500000000, -0.0007228800000000, -0.0000708600000000 ] - [ -0.0008614300000000, -0.0001102500000000, 0.0002563700000000 ] - [ -0.0037002300000000, -0.0020648400000000, 0.0014976500000000 ] - [ 0.0013613100000000, -0.0006332000000000, 0.0000022200000000 ] - [ -0.0005006600000000, -0.0003813800000000, -0.0003609900000000 ] - [ -0.0001313500000000, 0.0005622000000000, -0.0009225300000000 ] - [ 0.0006387000000000, 0.0002473900000000, 0.0007610400000000 ] - [ -0.0001227500000000, 0.0002716700000000, 0.0005707700000000 ] - [ -0.0002137000000000, -0.0002888500000000, -0.0003131000000000 ] - [ -0.0016847000000000, -0.0017383400000000, 0.0006694800000000 ] - [ 0.0021563400000000, -0.0006032700000000, 0.0006580200000000 ] - [ 0.0019553100000000, -0.0009979300000000, -0.0005052400000000 ] - [ 0.0002148400000000, -0.0004620900000000, 0.0002717000000000 ] - [ -0.0001290800000000, -0.0001211000000000, -0.0005316400000000 ] - [ -0.0003626400000000, 0.0009869500000000, 0.0008628300000000 ] - [ -0.0646226700000000, -0.0174529700000000, -0.0640719200000000 ] - [ 0.0021694500000000, 0.0001295900000000, -0.0007661000000000 ] - [ 0.0001322100000000, -0.0002450900000000, 0.0002128600000000 ] - [ 0.0069926300000000, -0.0019418200000000, -0.0044618100000000 ] - [ -0.0028231200000000, 0.0004559900000000, 0.0003642700000000 ] - [ 0.0019030600000000, 0.0025802600000000, 0.0032658500000000 ] - [ -0.0036943500000000, -0.0017399600000000, 0.0010231200000000 ] - [ -0.0007492700000000, -0.0010898100000000, -0.0001026900000000 ] - [ 0.0001732700000000, -0.0001496900000000, 0.0005099100000000 ] - [ -0.0051077200000000, -0.0066304500000000, -0.0001408100000000 ] - [ 0.0014531100000000, -0.0002162400000000, -0.0004920500000000 ] - [ 0.0008509000000000, -0.0000345100000000, -0.0003292600000000 ] - [ 0.0014840100000000, 0.0004090700000000, -0.0004338400000000 ] - [ 0.0007626200000000, -0.0000050300000000, 0.0004385500000000 ] - [ 0.0087489800000000, -0.0011138100000000, 0.0044723100000000 ] - [ -0.0010613200000000, -0.0018812000000000, -0.0005071500000000 ] - [ -0.2317045400000000, 0.0131045300000000, -0.0025779400000000 ] - [ -0.0002635300000000, -0.0002911000000000, -0.0003930400000000 ] - [ 0.0035772000000000, 0.0003058300000000, 0.0004372000000000 ] - [ -0.0430221500000000, 0.0308684600000000, 0.0090042400000000 ] - [ -0.0014637300000000, -0.0001393300000000, -0.0001319400000000 ] - [ 0.0031767200000000, 0.0034385900000000, -0.0033353300000000 ] - [ 0.0009620200000000, 0.0010984300000000, 0.0003085900000000 ] - [ -0.0031608900000000, 0.0007851200000000, 0.0011412000000000 ] - [ 0.0097366400000000, -0.0010045400000000, -0.0013244800000000 ] - [ 0.0002111600000000, -0.0007315500000000, -0.0005490400000000 ] - [ -0.0077540000000000, 0.0046799700000000, 0.0000633900000000 ] - [ -0.0012865900000000, -0.0005065100000000, -0.0008180000000000 ] - [ 0.0014324500000000, 0.0010767400000000, 0.0009621400000000 ] - [ 0.0029484200000000, 0.0005326600000000, 0.0003629500000000 ] - [ -0.0002257200000000, -0.0037102900000000, 0.0004440300000000 ] - [ 0.0003755100000000, 0.0000771900000000, 0.0002495300000000 ] - [ -0.0736885700000000, -0.0423271000000000, 0.0564220600000000 ] - [ 0.0007967800000000, -0.0000296000000000, -0.0003542900000000 ] - [ 0.0016538300000000, -0.0004954000000000, 0.0001341200000000 ] - [ -0.0001991600000000, 0.0003005700000000, 0.0003587500000000 ] - [ -0.0014701600000000, 0.0005032000000000, -0.0011104600000000 ] - [ -0.0001305900000000, 0.0000244900000000, -0.0003130900000000 ] - [ 0.0008584600000000, 0.0007427300000000, 0.0006250400000000 ] - [ 0.0003384600000000, 0.0002602800000000, 0.0004770100000000 ] - [ -0.0014179500000000, 0.0017524800000000, 0.0000009600000000 ] - [ 0.0000799200000000, 0.0001250000000000, 0.0003406700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001083400000000, 0.0029236600000000, -0.0005010300000000 ] - [ -0.0001323600000000, 0.0019270600000000, -0.0000610000000000 ] - [ -0.0001679300000000, -0.0026974400000000, 0.0003821000000000 ] - [ -0.0041153800000000, -0.0102666000000000, 0.0117478500000000 ] - [ -0.0017054400000000, 0.0046616100000000, -0.0025692500000000 ] - [ 0.0016729800000000, 0.0035103400000000, -0.0005493200000000 ] - [ -0.0088485000000000, 0.0018632400000000, 0.0101384200000000 ] - [ 0.0136539000000000, 0.0025529600000000, 0.0051248000000000 ] - [ -0.0001139600000000, 0.0000460600000000, -0.0002548700000000 ] - [ 0.0001205300000000, 0.0008621000000000, 0.0006872400000000 ] - [ -0.0002228900000000, 0.0000873800000000, -0.0002774900000000 ] - [ 0.0019391700000000, 0.0035970900000000, -0.0020373300000000 ] - [ -0.0077466700000000, 0.0021003400000000, -0.0000135500000000 ] - [ 0.0014630300000000, 0.0016040400000000, 0.0018831100000000 ] - [ 0.0013409700000000, -0.0010594500000000, -0.0016132300000000 ] - [ -0.0010191800000000, 0.0014986800000000, -0.0002148100000000 ] - [ 0.0063315000000000, -0.0092470500000000, 0.0012286300000000 ] - [ -0.0231291500000000, 0.0058035400000000, -0.0184212100000000 ] - [ -0.0000574900000000, 0.0023033500000000, -0.0001861500000000 ] - [ 0.0007320300000000, 0.0048036900000000, -0.0000860700000000 ] - [ 0.0002830700000000, -0.0008820100000000, 0.0001137200000000 ] - [ -0.0017217000000000, 0.0077061500000000, 0.0043799300000000 ] - [ -0.0043332700000000, -0.0135505500000000, -0.0062451300000000 ] - [ -0.0003401800000000, 0.0039050200000000, 0.0004568900000000 ] - [ -0.0128031800000000, -0.3887830600000000, 0.0257431300000000 ] - [ -0.0003729900000000, 0.0026835500000000, -0.0004266200000000 ] - [ -0.0013479400000000, 0.0019991300000000, -0.0012707300000000 ] - [ 0.0005626600000000, 0.0063755100000000, 0.0000428900000000 ] - [ 0.0009035100000000, -0.0016908800000000, -0.0012992900000000 ] - [ 0.0006622400000000, -0.0025935300000000, 0.0004888800000000 ] - [ 0.0001107900000000, 0.0019485100000000, -0.0027154700000000 ] - [ 0.0179011100000000, 0.0564175800000000, -0.0209738400000000 ] - [ 0.0006975700000000, -0.0042370800000000, 0.0000660300000000 ] - [ -0.0011728300000000, -0.0022705700000000, -0.0016726300000000 ] - [ 0.0007933000000000, 0.0017139700000000, 0.0001900400000000 ] - [ -0.0002034400000000, 0.0010983700000000, 0.0006749900000000 ] - [ -0.0001009000000000, -0.0001412300000000, 0.0019503800000000 ] - [ 0.0028447000000000, 0.0100408800000000, 0.0031675300000000 ] - [ -0.0023257600000000, 0.0009298100000000, 0.0010309500000000 ] - [ -0.0001328400000000, 0.0019327800000000, 0.0002035000000000 ] - [ -0.0007629500000000, -0.0012120700000000, 0.0000652100000000 ] - [ -0.0002812400000000, -0.0043928700000000, 0.0156894100000000 ] - [ 0.0016427600000000, -0.0007189800000000, -0.0019909800000000 ] - [ -0.0005961300000000, -0.0033467000000000, -0.0005654400000000 ] - [ -0.0006122700000000, -0.0001303400000000, 0.0006585700000000 ] - [ 0.0007310100000000, -0.0002866500000000, -0.0006918600000000 ] - [ -0.0001730000000000, -0.0021207700000000, 0.0002180700000000 ] - [ -0.0003514300000000, -0.0017575800000000, -0.0010002600000000 ] - [ 0.0008113200000000, 0.0019226600000000, -0.0009602800000000 ] - [ 0.0027548200000000, -0.0024016400000000, 0.0012138700000000 ] - [ 0.0005181700000000, 0.0010888200000000, 0.0017901400000000 ] - [ 0.0009043500000000, -0.0037525400000000, 0.0004295400000000 ] - [ -0.0003268200000000, -0.0015322100000000, -0.0005305400000000 ] - [ 0.0000172600000000, 0.0021207700000000, 0.0004137500000000 ] - [ 0.0168135000000000, 0.0538889500000000, 0.0419757500000000 ] - [ -0.0019149000000000, 0.0007244000000000, 0.0014538600000000 ] - [ 0.0007039900000000, -0.0017008700000000, 0.0010416700000000 ] - [ -0.0001250700000000, 0.0022542500000000, 0.0004202400000000 ] - [ 0.0000459600000000, 0.0026423800000000, -0.0004676500000000 ] - [ -0.0007038100000000, 0.0014053300000000, -0.0006388100000000 ] - [ 0.0001838800000000, -0.0024975500000000, 0.0028413900000000 ] - [ 0.0001085800000000, -0.0010680200000000, -0.0032356900000000 ] - [ 0.0002324900000000, -0.0012493100000000, 0.0006089700000000 ] - [ 0.0040552700000000, -0.0078447500000000, -0.0006934100000000 ] - [ 0.0002463500000000, 0.0009359100000000, 0.0002845000000000 ] - [ 0.0005517700000000, -0.0018343300000000, -0.0000968400000000 ] - [ 0.0004118300000000, 0.0025808900000000, 0.0010354100000000 ] - [ 0.0004714200000000, -0.0005019100000000, 0.0009649900000000 ] - [ 0.0031570100000000, 0.0032253500000000, -0.0010022200000000 ] - [ -0.0004941200000000, -0.0061151500000000, -0.0000267000000000 ] - [ -0.0106062700000000, 0.0401202200000000, -0.0022069600000000 ] - [ -0.0001805300000000, -0.0028552100000000, -0.0000948200000000 ] - [ -0.0009684900000000, 0.0018970200000000, -0.0014323600000000 ] - [ -0.0328275600000000, 0.1606461700000000, 0.0259984900000000 ] - [ -0.0011845500000000, 0.0002571300000000, -0.0001955400000000 ] - [ 0.0007004600000000, 0.0017437400000000, 0.0005435500000000 ] - [ 0.0000663700000000, -0.0014658500000000, -0.0000740300000000 ] - [ 0.0007035600000000, 0.0032581300000000, 0.0025277900000000 ] - [ 0.0003613500000000, 0.0052875100000000, -0.0010084500000000 ] - [ 0.0002973800000000, -0.0011806100000000, -0.0005646000000000 ] - [ -0.0152006500000000, -0.0063733500000000, 0.0015693500000000 ] - [ 0.0002362100000000, -0.0028485900000000, -0.0028376900000000 ] - [ -0.0002185800000000, -0.0006175400000000, -0.0013459900000000 ] - [ 0.0005936100000000, 0.0022304600000000, 0.0005363800000000 ] - [ 0.0024587200000000, -0.0154554900000000, -0.0006490200000000 ] - [ 0.0004067800000000, -0.0018790800000000, 0.0002677000000000 ] - [ 0.0470325000000000, 0.1026020800000000, -0.0884655500000000 ] - [ 0.0009592000000000, -0.0014980300000000, 0.0000226400000000 ] - [ 0.0008264600000000, -0.0012506500000000, -0.0004002700000000 ] - [ -0.0000442600000000, -0.0005676800000000, 0.0004831900000000 ] - [ -0.0006111600000000, 0.0006883900000000, -0.0003814800000000 ] - [ 0.0004458000000000, -0.0018819800000000, -0.0000978400000000 ] - [ 0.0004415800000000, -0.0013113500000000, 0.0001415000000000 ] - [ -0.0000938600000000, -0.0016127000000000, 0.0006045300000000 ] - [ -0.0015635800000000, -0.0046244500000000, -0.0006880300000000 ] - [ 0.0001587600000000, -0.0011107100000000, 0.0002308700000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001006500000000, -0.0032365600000000, 0.0002872700000000 ] - [ 0.0001282100000000, -0.0022459400000000, 0.0002611800000000 ] - [ 0.0001745400000000, 0.0023915600000000, -0.0001768200000000 ] - [ 0.0041145900000000, 0.0100113700000000, -0.0119204700000000 ] - [ 0.0017206300000000, -0.0043495300000000, 0.0023705900000000 ] - [ -0.0016799300000000, -0.0031966000000000, 0.0007526300000000 ] - [ 0.0087803800000000, -0.0016201200000000, -0.0102455700000000 ] - [ -0.0135760300000000, -0.0022985900000000, -0.0049123300000000 ] - [ 0.0002445500000000, -0.0000540100000000, -0.0001783300000000 ] - [ -0.0002472700000000, -0.0008503200000000, -0.0002454300000000 ] - [ 0.0000929700000000, -0.0001051400000000, -0.0001563600000000 ] - [ -0.0020509600000000, -0.0036162100000000, 0.0024415700000000 ] - [ 0.0079083600000000, -0.0020963200000000, -0.0004263800000000 ] - [ -0.0013351300000000, -0.0016175200000000, -0.0014574600000000 ] - [ -0.0012194200000000, 0.0010829300000000, 0.0020559200000000 ] - [ 0.0008695700000000, -0.0014750300000000, -0.0002224700000000 ] - [ -0.0065644200000000, 0.0084127500000000, -0.0010656600000000 ] - [ 0.0232467800000000, -0.0050276500000000, 0.0180317200000000 ] - [ -0.0001833000000000, -0.0013817500000000, 0.0003598500000000 ] - [ -0.0004765500000000, -0.0057053400000000, 0.0002493900000000 ] - [ -0.0000522000000000, 0.0017692800000000, 0.0000632600000000 ] - [ 0.0014881100000000, -0.0067762900000000, -0.0045529500000000 ] - [ 0.0041166300000000, 0.0127152300000000, 0.0060790100000000 ] - [ 0.0005686900000000, -0.0048069900000000, -0.0006077500000000 ] - [ 0.0069979100000000, 0.4017337900000000, -0.0192633700000000 ] - [ -0.0000706100000000, -0.0019418200000000, 0.0004893700000000 ] - [ 0.0015343900000000, -0.0004613000000000, 0.0011508700000000 ] - [ -0.0009970500000000, -0.0056022700000000, -0.0000969800000000 ] - [ -0.0013409200000000, 0.0009377600000000, 0.0012507500000000 ] - [ -0.0002295200000000, 0.0033363000000000, -0.0004385000000000 ] - [ 0.0000908000000000, -0.0004045300000000, 0.0028320700000000 ] - [ -0.0180499900000000, -0.0585369600000000, 0.0210769600000000 ] - [ -0.0011575000000000, 0.0034847000000000, -0.0000052700000000 ] - [ 0.0009727400000000, 0.0007242500000000, 0.0015507600000000 ] - [ -0.0003511400000000, -0.0024493000000000, -0.0002448500000000 ] - [ 0.0003926100000000, -0.0026680900000000, -0.0007861900000000 ] - [ -0.0000898700000000, 0.0017194200000000, -0.0018303700000000 ] - [ -0.0025640400000000, -0.0114695700000000, -0.0029919200000000 ] - [ 0.0021279900000000, 0.0006459900000000, -0.0011493000000000 ] - [ 0.0005741900000000, -0.0026653200000000, -0.0001517900000000 ] - [ -0.0004098600000000, 0.0013607100000000, 0.0004756900000000 ] - [ 0.0002368300000000, 0.0049746500000000, -0.0160772900000000 ] - [ -0.0025710600000000, 0.0006038100000000, 0.0022644500000000 ] - [ 0.0005176600000000, 0.0030443000000000, -0.0003888000000000 ] - [ 0.0000923300000000, 0.0003658500000000, -0.0009837200000000 ] - [ -0.0007625300000000, -0.0002683000000000, 0.0010094200000000 ] - [ -0.0005604200000000, 0.0020813100000000, 0.0007812800000000 ] - [ 0.0002159300000000, 0.0018724200000000, 0.0004483300000000 ] - [ -0.0013492400000000, -0.0021833100000000, 0.0012868300000000 ] - [ -0.0018151900000000, 0.0023114700000000, -0.0009304400000000 ] - [ -0.0014471100000000, -0.0009968800000000, -0.0015255100000000 ] - [ 0.0002640000000000, 0.0035838400000000, 0.0001161100000000 ] - [ 0.0004018600000000, 0.0018217900000000, -0.0004354700000000 ] - [ 0.0011584300000000, -0.0019653300000000, 0.0001248300000000 ] - [ -0.0170092900000000, -0.0546774400000000, -0.0428291600000000 ] - [ 0.0011911300000000, -0.0006591500000000, -0.0004530100000000 ] - [ -0.0001812400000000, 0.0014649900000000, -0.0007207100000000 ] - [ -0.0000179300000000, -0.0023625200000000, 0.0001431100000000 ] - [ -0.0001309900000000, -0.0023513000000000, -0.0004881200000000 ] - [ 0.0001806100000000, -0.0016638000000000, 0.0003074500000000 ] - [ -0.0001523200000000, 0.0019698000000000, -0.0031491700000000 ] - [ -0.0001460300000000, 0.0005110900000000, 0.0029226700000000 ] - [ -0.0003079000000000, 0.0009535300000000, 0.0003481700000000 ] - [ -0.0034509800000000, 0.0079524000000000, 0.0010387500000000 ] - [ -0.0001660100000000, -0.0012236300000000, 0.0006764700000000 ] - [ -0.0000302800000000, 0.0015997000000000, -0.0002204300000000 ] - [ 0.0003229400000000, -0.0026315900000000, -0.0000350600000000 ] - [ -0.0004331100000000, -0.0000346600000000, -0.0006404200000000 ] - [ -0.0019840500000000, -0.0030614100000000, 0.0004471500000000 ] - [ -0.0002476000000000, 0.0060147100000000, -0.0009701600000000 ] - [ 0.0106733700000000, -0.0405848600000000, 0.0027569100000000 ] - [ 0.0003154600000000, 0.0027306800000000, -0.0004639000000000 ] - [ -0.0001907700000000, -0.0020473000000000, 0.0009009400000000 ] - [ 0.0367271200000000, -0.1724502900000000, -0.0294627400000000 ] - [ 0.0002538400000000, -0.0003690400000000, -0.0000774600000000 ] - [ -0.0007337900000000, -0.0012146900000000, -0.0002143600000000 ] - [ -0.0000315700000000, 0.0020195600000000, 0.0003885300000000 ] - [ -0.0005837600000000, -0.0031343100000000, -0.0030917100000000 ] - [ -0.0004226000000000, -0.0049997600000000, 0.0019693700000000 ] - [ 0.0004357500000000, 0.0012134000000000, -0.0004396900000000 ] - [ 0.0143260000000000, 0.0065090900000000, -0.0018385300000000 ] - [ -0.0002054000000000, 0.0033749700000000, 0.0024785600000000 ] - [ 0.0007471900000000, 0.0008726200000000, 0.0010153800000000 ] - [ -0.0004528500000000, -0.0021123400000000, 0.0000085300000000 ] - [ -0.0029912600000000, 0.0156101100000000, 0.0010098800000000 ] - [ -0.0002736700000000, 0.0017609600000000, 0.0002817000000000 ] - [ -0.0451911300000000, -0.1016361900000000, 0.0838128200000000 ] - [ 0.0002181800000000, 0.0013421900000000, -0.0005687900000000 ] - [ 0.0001079600000000, 0.0013617900000000, 0.0006643900000000 ] - [ 0.0009691700000000, 0.0004727000000000, -0.0007539700000000 ] - [ -0.0001229300000000, -0.0006311100000000, -0.0006201100000000 ] - [ -0.0016194400000000, 0.0020308000000000, -0.0004415400000000 ] - [ 0.0002957500000000, 0.0013426400000000, 0.0008637900000000 ] - [ 0.0001708000000000, 0.0019020200000000, 0.0003604900000000 ] - [ 0.0024525600000000, 0.0046976400000000, 0.0004167600000000 ] - [ -0.0002920200000000, 0.0012254500000000, 0.0003248400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000927300000000, -0.0011812500000000, 0.0002097700000000 ] - [ -0.0000423800000000, -0.0004109400000000, 0.0009839800000000 ] - [ 0.0001363900000000, 0.0002602300000000, 0.0031075300000000 ] - [ -0.0073093900000000, 0.0112484000000000, 0.0183545500000000 ] - [ 0.0000960900000000, -0.0009618200000000, -0.0007842200000000 ] - [ 0.0001298700000000, 0.0000975800000000, -0.0007124900000000 ] - [ -0.0157771500000000, 0.0119579400000000, 0.0064984500000000 ] - [ 0.0081409900000000, 0.0066766500000000, -0.0121403800000000 ] - [ 0.0001449400000000, -0.0002386500000000, 0.0005003000000000 ] - [ 0.0000087800000000, 0.0008448800000000, 0.0005763900000000 ] - [ -0.0000094700000000, 0.0002825700000000, 0.0009237700000000 ] - [ -0.0021873100000000, -0.0046534100000000, 0.0017131700000000 ] - [ -0.0006383300000000, 0.0001272300000000, -0.0022672100000000 ] - [ 0.0002462500000000, 0.0004664700000000, 0.0002837900000000 ] - [ -0.0008994000000000, -0.0011706200000000, 0.0008363600000000 ] - [ 0.0001072500000000, -0.0001085600000000, -0.0009266800000000 ] - [ 0.0012336200000000, 0.0004601900000000, -0.0032049400000000 ] - [ 0.0283440600000000, -0.0183658200000000, 0.0118895200000000 ] - [ -0.0001736700000000, 0.0002434100000000, 0.0011427300000000 ] - [ -0.0004112600000000, -0.0004770400000000, -0.0013879400000000 ] - [ 0.0007033000000000, 0.0021357100000000, 0.0059991400000000 ] - [ 0.0000306200000000, 0.0016024300000000, 0.0000462100000000 ] - [ 0.0056576500000000, -0.0181536800000000, 0.0240226200000000 ] - [ 0.0004163900000000, 0.0004844400000000, 0.0007155200000000 ] - [ -0.0205549700000000, 0.0176691000000000, -0.4975425300000000 ] - [ -0.0002376400000000, 0.0008270600000000, -0.0000380700000000 ] - [ 0.0011859700000000, -0.0005026700000000, 0.0019131500000000 ] - [ -0.0000987700000000, 0.0004388200000000, -0.0008749100000000 ] - [ -0.0014431800000000, 0.0009210000000000, 0.0104172500000000 ] - [ 0.0041965100000000, -0.0000946800000000, -0.0000480100000000 ] - [ -0.0000893200000000, 0.0014195200000000, 0.0051397900000000 ] - [ 0.0039598300000000, -0.0005412300000000, -0.0120354400000000 ] - [ -0.0023983900000000, -0.0003290000000000, 0.0013998900000000 ] - [ 0.0018997900000000, -0.0019074700000000, -0.0015870700000000 ] - [ 0.0002347700000000, -0.0005908300000000, 0.0007765000000000 ] - [ -0.0003572200000000, 0.0005417400000000, -0.0003702600000000 ] - [ -0.0006608800000000, -0.0002639000000000, 0.0022484900000000 ] - [ -0.0003946100000000, -0.0011447800000000, -0.0041854800000000 ] - [ -0.0010085800000000, 0.0016317600000000, 0.0008112600000000 ] - [ 0.0001222900000000, -0.0001927500000000, 0.0001140000000000 ] - [ -0.0006057800000000, 0.0001242100000000, -0.0001851400000000 ] - [ -0.0000170300000000, 0.0059687200000000, 0.0056965500000000 ] - [ 0.0003723200000000, -0.0014812700000000, 0.0001471300000000 ] - [ -0.0001466200000000, -0.0003040800000000, -0.0001765700000000 ] - [ -0.0008735300000000, 0.0009023100000000, -0.0002025300000000 ] - [ 0.0002559200000000, -0.0006265700000000, -0.0007667700000000 ] - [ -0.0000523800000000, -0.0008511500000000, 0.0002327300000000 ] - [ -0.0000752200000000, 0.0001344300000000, -0.0008243700000000 ] - [ 0.0007531700000000, 0.0021580600000000, -0.0065778300000000 ] - [ -0.0016112600000000, 0.0027236200000000, -0.0003103100000000 ] - [ -0.0027861500000000, 0.0024308200000000, 0.0006387300000000 ] - [ 0.0006669100000000, -0.0002372600000000, 0.0006927000000000 ] - [ 0.0000198700000000, 0.0001143700000000, -0.0009076600000000 ] - [ 0.0008514700000000, -0.0007498400000000, -0.0056508200000000 ] - [ 0.0673467800000000, 0.0480434400000000, 0.2204224900000000 ] - [ 0.0014001200000000, 0.0013997800000000, 0.0008752800000000 ] - [ -0.0001009800000000, 0.0002322000000000, -0.0015465400000000 ] - [ -0.0009720400000000, 0.0013958300000000, 0.0026219800000000 ] - [ 0.0021249200000000, -0.0003089800000000, -0.0083152300000000 ] - [ -0.0001079300000000, -0.0007821900000000, -0.0006789300000000 ] - [ -0.0003739100000000, 0.0025121800000000, -0.0044785800000000 ] - [ -0.0002345700000000, -0.0011026600000000, -0.0018901600000000 ] - [ -0.0000550200000000, -0.0000667600000000, 0.0001689600000000 ] - [ -0.0007975800000000, 0.0023672300000000, 0.0076407500000000 ] - [ -0.0004032100000000, -0.0004150500000000, -0.0014404900000000 ] - [ -0.0000311900000000, 0.0009069700000000, -0.0000610600000000 ] - [ -0.0004787100000000, 0.0011851500000000, 0.0003525500000000 ] - [ -0.0006295500000000, -0.0005934100000000, -0.0016721100000000 ] - [ -0.0005496100000000, -0.0018431600000000, 0.0001916800000000 ] - [ -0.0002295000000000, 0.0002165300000000, 0.0001338400000000 ] - [ 0.0050039900000000, -0.0020164000000000, 0.0421533000000000 ] - [ 0.0000730900000000, -0.0000402700000000, 0.0002797200000000 ] - [ -0.0066861400000000, -0.0011647900000000, -0.0037245100000000 ] - [ -0.0081257500000000, 0.0247029600000000, 0.0412014800000000 ] - [ -0.0002976800000000, 0.0002674400000000, -0.0009813800000000 ] - [ -0.0008015300000000, 0.0002782100000000, 0.0017406400000000 ] - [ -0.0000029100000000, -0.0013004400000000, 0.0008520000000000 ] - [ -0.0012466300000000, -0.0004462600000000, -0.0090655000000000 ] - [ 0.0036410900000000, -0.0004649100000000, 0.0031129500000000 ] - [ 0.0005292200000000, 0.0003839600000000, -0.0010755600000000 ] - [ -0.0018080500000000, -0.0016158200000000, 0.0023838300000000 ] - [ 0.0003704700000000, -0.0015657000000000, 0.0013950900000000 ] - [ -0.0003378100000000, -0.0008497300000000, -0.0006013900000000 ] - [ 0.0014657700000000, 0.0007585300000000, -0.0021362400000000 ] - [ -0.0004736100000000, -0.0031354000000000, 0.0013679400000000 ] - [ 0.0000063700000000, -0.0000162200000000, 0.0006926700000000 ] - [ -0.0594618500000000, -0.0835949600000000, 0.1585239700000000 ] - [ 0.0005289800000000, -0.0003226000000000, -0.0002979300000000 ] - [ 0.0009007600000000, -0.0017572300000000, -0.0002342400000000 ] - [ 0.0011182400000000, -0.0005865700000000, -0.0019397400000000 ] - [ -0.0004580800000000, -0.0009855200000000, -0.0039610800000000 ] - [ -0.0005437000000000, -0.0001083000000000, -0.0002176800000000 ] - [ 0.0006251700000000, -0.0004482900000000, 0.0005578600000000 ] - [ 0.0000346100000000, 0.0002396100000000, 0.0008101000000000 ] - [ 0.0009954600000000, 0.0010689900000000, 0.0026007200000000 ] - [ -0.0001053500000000, 0.0002182500000000, -0.0000857300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000981100000000, 0.0008661400000000, -0.0004062100000000 ] - [ 0.0000382100000000, 0.0000940200000000, -0.0007828500000000 ] - [ -0.0001477200000000, -0.0005821000000000, -0.0029062200000000 ] - [ 0.0074419400000000, -0.0116698300000000, -0.0187254900000000 ] - [ -0.0000862100000000, 0.0012703700000000, 0.0005777600000000 ] - [ -0.0001240900000000, 0.0002201900000000, 0.0009088900000000 ] - [ 0.0156733100000000, -0.0115201100000000, -0.0066514100000000 ] - [ -0.0082080700000000, -0.0064018800000000, 0.0123163400000000 ] - [ -0.0000120800000000, 0.0002234700000000, -0.0009365400000000 ] - [ -0.0001388700000000, -0.0008349900000000, -0.0001432300000000 ] - [ -0.0001224100000000, -0.0002930000000000, -0.0013584200000000 ] - [ 0.0020663700000000, 0.0046546100000000, -0.0012843100000000 ] - [ 0.0007617500000000, -0.0001021600000000, 0.0018367800000000 ] - [ -0.0001173600000000, -0.0004799900000000, 0.0001568800000000 ] - [ 0.0010186800000000, 0.0011771800000000, -0.0004004400000000 ] - [ -0.0002367500000000, 0.0001218900000000, 0.0004914600000000 ] - [ -0.0014638100000000, -0.0013787300000000, 0.0033830400000000 ] - [ -0.0282969200000000, 0.0195205700000000, -0.0121157100000000 ] - [ -0.0000690500000000, 0.0006634900000000, -0.0009742600000000 ] - [ 0.0006475200000000, -0.0004422700000000, 0.0015587800000000 ] - [ -0.0004657400000000, -0.0012149100000000, -0.0058411500000000 ] - [ -0.0002690600000000, -0.0006919900000000, -0.0002027400000000 ] - [ -0.0057971700000000, 0.0172372500000000, -0.0240956700000000 ] - [ -0.0001766600000000, -0.0013963100000000, -0.0008885500000000 ] - [ 0.0102775100000000, -0.0273823400000000, 0.4910205100000000 ] - [ -0.0002056300000000, -0.0000889700000000, 0.0000936800000000 ] - [ -0.0010004100000000, 0.0020557300000000, -0.0020251400000000 ] - [ -0.0003433100000000, 0.0002988800000000, 0.0008157600000000 ] - [ 0.0010337900000000, -0.0016288000000000, -0.0104977700000000 ] - [ -0.0037634000000000, 0.0008329100000000, 0.0000982000000000 ] - [ 0.0002932400000000, 0.0001532300000000, -0.0050179700000000 ] - [ -0.0041700600000000, -0.0009418100000000, 0.0120350200000000 ] - [ 0.0019451800000000, -0.0003997600000000, -0.0013228800000000 ] - [ -0.0020938800000000, 0.0003488200000000, 0.0014573600000000 ] - [ 0.0002073000000000, -0.0001556600000000, -0.0008331300000000 ] - [ 0.0005435400000000, -0.0021078800000000, 0.0002470700000000 ] - [ 0.0004582800000000, 0.0018079900000000, -0.0021269600000000 ] - [ 0.0006011500000000, -0.0004306000000000, 0.0042949700000000 ] - [ 0.0008186900000000, -0.0000703800000000, -0.0009241200000000 ] - [ 0.0003208000000000, -0.0005477900000000, -0.0000539500000000 ] - [ -0.0005672000000000, 0.0000306400000000, 0.0007281800000000 ] - [ -0.0000240700000000, -0.0053772400000000, -0.0059816500000000 ] - [ -0.0013105800000000, 0.0013830400000000, 0.0001163300000000 ] - [ 0.0000696200000000, 0.0000126100000000, -0.0007889100000000 ] - [ 0.0003512100000000, -0.0006617800000000, -0.0001166000000000 ] - [ -0.0002887600000000, 0.0000818700000000, 0.0010806300000000 ] - [ -0.0006794300000000, 0.0008114000000000, 0.0007711200000000 ] - [ -0.0000588500000000, -0.0000162200000000, 0.0002725300000000 ] - [ -0.0012737800000000, -0.0023840100000000, 0.0069100700000000 ] - [ 0.0025553000000000, -0.0028303300000000, 0.0005814800000000 ] - [ 0.0018460900000000, -0.0023250500000000, -0.0003642400000000 ] - [ 0.0005084400000000, 0.0000851200000000, -0.0001496200000000 ] - [ 0.0000572800000000, 0.0001778400000000, -0.0000554700000000 ] - [ 0.0003063900000000, 0.0008888300000000, 0.0062095600000000 ] - [ -0.0618898100000000, -0.0444382100000000, -0.2083902900000000 ] - [ -0.0021181600000000, -0.0013559900000000, 0.0001169000000000 ] - [ 0.0006248000000000, -0.0004761800000000, 0.0018695200000000 ] - [ 0.0008489400000000, -0.0015123700000000, -0.0020612800000000 ] - [ -0.0022073200000000, 0.0005948300000000, 0.0073304800000000 ] - [ -0.0004158700000000, 0.0005393400000000, 0.0003433800000000 ] - [ 0.0003983600000000, -0.0030621600000000, 0.0041563500000000 ] - [ 0.0002019700000000, 0.0005682400000000, 0.0015694400000000 ] - [ -0.0000220800000000, -0.0002225200000000, 0.0007953100000000 ] - [ 0.0013154400000000, -0.0021231500000000, -0.0073202100000000 ] - [ 0.0004899300000000, 0.0001251300000000, 0.0024083900000000 ] - [ 0.0005585600000000, -0.0011451100000000, -0.0002649700000000 ] - [ 0.0012175000000000, -0.0012282800000000, 0.0006546600000000 ] - [ 0.0006642800000000, 0.0000467000000000, 0.0019855800000000 ] - [ 0.0017378800000000, 0.0019954500000000, -0.0007478900000000 ] - [ -0.0005049400000000, -0.0002524400000000, -0.0011363200000000 ] - [ -0.0047582000000000, 0.0018138500000000, -0.0414687400000000 ] - [ 0.0000610400000000, -0.0000755500000000, -0.0008282400000000 ] - [ 0.0055253500000000, 0.0010001700000000, 0.0031911700000000 ] - [ 0.0088059800000000, -0.0240663700000000, -0.0418118700000000 ] - [ -0.0006309100000000, -0.0003662600000000, 0.0007094200000000 ] - [ 0.0007672200000000, 0.0002628300000000, -0.0014127000000000 ] - [ 0.0000379400000000, 0.0018511200000000, -0.0005328400000000 ] - [ 0.0013941500000000, 0.0005473600000000, 0.0085620500000000 ] - [ -0.0037229300000000, 0.0007587300000000, -0.0021689300000000 ] - [ 0.0002029300000000, -0.0003335200000000, 0.0000742700000000 ] - [ 0.0008509800000000, 0.0016911300000000, -0.0026405300000000 ] - [ -0.0003436800000000, 0.0021123300000000, -0.0017043900000000 ] - [ 0.0008659600000000, 0.0010934300000000, 0.0002861000000000 ] - [ -0.0013404800000000, -0.0006538000000000, 0.0026796600000000 ] - [ -0.0000443700000000, 0.0033252900000000, -0.0010325500000000 ] - [ 0.0001254700000000, -0.0000986400000000, -0.0001401600000000 ] - [ 0.0634269600000000, 0.0891557700000000, -0.1659881300000000 ] - [ 0.0006459100000000, 0.0001703200000000, -0.0002430400000000 ] - [ 0.0000410000000000, 0.0018568700000000, 0.0005065200000000 ] - [ -0.0001897600000000, 0.0004805400000000, 0.0016705100000000 ] - [ -0.0002813000000000, 0.0010062500000000, 0.0029594000000000 ] - [ -0.0006316900000000, 0.0002626900000000, -0.0003270200000000 ] - [ 0.0001066000000000, 0.0004909300000000, 0.0004424400000000 ] - [ 0.0000429800000000, 0.0000524200000000, 0.0001511300000000 ] - [ -0.0000611400000000, -0.0009513600000000, -0.0028678200000000 ] - [ -0.0000275700000000, -0.0001009900000000, 0.0006344200000000 ]- atom: 27 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0084918800000000, 0.0131937900000000, -0.0032830800000000 ] - [ 0.0025788700000000, -0.0094875500000000, 0.0103266000000000 ] - [ -0.0015162100000000, -0.0011797500000000, -0.0004442700000000 ] - [ 0.0020857600000000, 0.0000620200000000, -0.0000041300000000 ] - [ 0.0007386900000000, -0.0003635500000000, -0.0003639000000000 ] - [ -0.0007259800000000, 0.0000883300000000, 0.0002716600000000 ] - [ -0.0003275000000000, -0.0006967700000000, 0.0015256100000000 ] - [ 0.0012526900000000, 0.0025656800000000, -0.0054475900000000 ] - [ 0.0001829100000000, -0.0001670800000000, -0.0001922200000000 ] - [ 0.0006326500000000, 0.0001223600000000, 0.0002123100000000 ] - [ -0.0000182500000000, -0.0010754400000000, -0.0081638900000000 ] - [ 0.0166166100000000, 0.0031215700000000, -0.0030896000000000 ] - [ 0.0003023100000000, 0.0002167800000000, -0.0003866500000000 ] - [ -0.0000268200000000, 0.0000425500000000, 0.0002093600000000 ] - [ -0.0000364900000000, -0.0001738400000000, 0.0002096700000000 ] - [ -0.0005990200000000, 0.0048730400000000, 0.0074484200000000 ] - [ -0.0030769600000000, -0.0021359800000000, 0.0007395000000000 ] - [ 0.0250535400000000, -0.0217363300000000, 0.0057098400000000 ] - [ -0.0013750100000000, 0.0007652900000000, -0.0003598700000000 ] - [ 0.0019181200000000, -0.0121848700000000, -0.0145574700000000 ] - [ 0.0023807600000000, 0.0043047900000000, 0.0076204800000000 ] - [ 0.0023191100000000, -0.0007487600000000, 0.0001910500000000 ] - [ 0.0008094500000000, -0.0006934100000000, -0.0000406900000000 ] - [ -0.0003612100000000, 0.0011355100000000, -0.0013216700000000 ] - [ 0.0024742400000000, -0.0010730200000000, 0.0010683500000000 ] - [ -0.0017403500000000, 0.0003740300000000, -0.0005343800000000 ] - [ -0.4924807700000000, 0.0417126500000000, -0.0194940700000000 ] - [ 0.0028705000000000, 0.0025972500000000, 0.0008859100000000 ] - [ 0.0021772700000000, -0.0014486300000000, -0.0020252000000000 ] - [ -0.0005120400000000, 0.0003799000000000, 0.0002191600000000 ] - [ 0.0067632100000000, 0.0006487700000000, -0.0045823000000000 ] - [ 0.0002530600000000, -0.0014849900000000, 0.0001276900000000 ] - [ -0.0143908300000000, 0.0176368300000000, 0.0040905400000000 ] - [ -0.0001953800000000, -0.0010167400000000, -0.0000474300000000 ] - [ 0.0019096400000000, -0.0000694600000000, -0.0004801800000000 ] - [ -0.0019264800000000, -0.0003080200000000, -0.0004499300000000 ] - [ 0.0000788800000000, 0.0006613300000000, 0.0002173600000000 ] - [ 0.0091797300000000, 0.0023678400000000, 0.0018851100000000 ] - [ -0.0008458200000000, 0.0003849800000000, 0.0000372100000000 ] - [ -0.0052751300000000, -0.0030775300000000, 0.0005225900000000 ] - [ -0.0009995700000000, -0.0010873500000000, 0.0015209200000000 ] - [ -0.0001818000000000, 0.0005497200000000, -0.0001887400000000 ] - [ -0.0004154600000000, 0.0002035800000000, 0.0000211200000000 ] - [ -0.0012079000000000, -0.0015108600000000, -0.0016830200000000 ] - [ -0.0000685800000000, 0.0002872000000000, -0.0000948100000000 ] - [ 0.0002992000000000, -0.0001876500000000, 0.0000610200000000 ] - [ 0.0003565200000000, -0.0002035900000000, -0.0000623300000000 ] - [ -0.0032116300000000, -0.0003128900000000, 0.0001571800000000 ] - [ -0.0004850600000000, 0.0000315500000000, 0.0000685400000000 ] - [ 0.2410749400000000, 0.0154985100000000, 0.0583443600000000 ] - [ -0.0005456400000000, 0.0002469900000000, 0.0001151300000000 ] - [ -0.0032990500000000, 0.0010920800000000, 0.0002694200000000 ] - [ -0.0013951300000000, 0.0001751200000000, -0.0005739600000000 ] - [ -0.0013664600000000, -0.0001673000000000, 0.0003244600000000 ] - [ -0.0015743300000000, -0.0001209300000000, -0.0009002600000000 ] - [ 0.0562613300000000, 0.0368449500000000, -0.0227449900000000 ] - [ -0.0020229000000000, -0.0006757300000000, 0.0034380700000000 ] - [ 0.0011379100000000, 0.0000141900000000, 0.0001465100000000 ] - [ -0.0004297900000000, 0.0007953900000000, 0.0001351500000000 ] - [ 0.0004583300000000, 0.0004816100000000, -0.0000317200000000 ] - [ -0.0086631900000000, -0.0012999200000000, 0.0029076300000000 ] - [ -0.0003676800000000, -0.0000499000000000, -0.0004301600000000 ] - [ 0.0007101300000000, 0.0008206700000000, 0.0001381800000000 ] - [ -0.0067498700000000, -0.0014094400000000, -0.0056964700000000 ] - [ 0.0011484800000000, -0.0003343800000000, 0.0002746500000000 ] - [ 0.1165841600000000, -0.0899201000000000, -0.0361310500000000 ] - [ 0.0005929000000000, 0.0000486500000000, 0.0005294000000000 ] - [ 0.0428905900000000, 0.0015327800000000, 0.0230728000000000 ] - [ 0.0111372100000000, 0.0040565100000000, -0.0021405900000000 ] - [ -0.0035024300000000, -0.0020974600000000, -0.0022568500000000 ] - [ -0.0012787600000000, 0.0024978900000000, -0.0019387800000000 ] - [ -0.0004311300000000, -0.0007843000000000, -0.0004915400000000 ] - [ -0.0004420200000000, -0.0005695100000000, 0.0001737600000000 ] - [ -0.0002002700000000, 0.0008163000000000, -0.0004956100000000 ] - [ -0.0004369800000000, 0.0000432400000000, -0.0001726600000000 ] - [ 0.0004204800000000, 0.0005064700000000, 0.0001002200000000 ] - [ 0.0038087600000000, -0.0012686700000000, 0.0017823300000000 ] - [ -0.0012287400000000, 0.0026707500000000, 0.0024674800000000 ] - [ 0.0007194000000000, -0.0061441800000000, 0.0022149800000000 ] - [ 0.0000551600000000, -0.0000900500000000, -0.0004002300000000 ] - [ -0.0004498800000000, 0.0003939200000000, -0.0001757200000000 ] - [ -0.0018284100000000, -0.0005445900000000, -0.0008115300000000 ] - [ 0.0006541100000000, 0.0002817200000000, -0.0000122000000000 ] - [ 0.0012922700000000, -0.0052237100000000, -0.0033553700000000 ] - [ -0.0006927200000000, 0.0005500100000000, 0.0003203600000000 ] - [ 0.0012636600000000, 0.0016148100000000, 0.0020554500000000 ] - [ -0.0055236500000000, 0.0005751000000000, -0.0018626900000000 ] - [ 0.0019456100000000, -0.0003302900000000, -0.0000063800000000 ] - [ 0.0023171100000000, -0.0001890100000000, 0.0003700300000000 ] - [ -0.0038135200000000, -0.0005242100000000, -0.0007251200000000 ] - [ -0.0018154200000000, 0.0007232200000000, 0.0007300700000000 ] - [ -0.0003392400000000, 0.0052980500000000, -0.0004657200000000 ] - [ 0.0011374100000000, 0.0003319800000000, 0.0004514800000000 ] - [ 0.0059106800000000, -0.0002702100000000, 0.0007078200000000 ] - [ -0.0063270200000000, -0.0009679300000000, 0.0028432600000000 ] - [ 0.0034782800000000, -0.0008324100000000, -0.0001431700000000 ]- atom: 27 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0084667500000000, -0.0134671000000000, 0.0030902000000000 ] - [ -0.0025453000000000, 0.0092353700000000, -0.0101621200000000 ] - [ 0.0015177900000000, 0.0008664200000000, 0.0006408700000000 ] - [ -0.0020763700000000, -0.0003781300000000, -0.0001946200000000 ] - [ -0.0007312000000000, 0.0006779100000000, 0.0001620800000000 ] - [ 0.0007291100000000, 0.0002275200000000, -0.0000701800000000 ] - [ 0.0003179900000000, 0.0010092600000000, -0.0017301400000000 ] - [ -0.0012394800000000, -0.0022588300000000, 0.0056465600000000 ] - [ -0.0000521000000000, 0.0001541600000000, -0.0002427100000000 ] - [ -0.0007588500000000, -0.0001059600000000, 0.0002183200000000 ] - [ -0.0001025700000000, 0.0010500300000000, 0.0076673600000000 ] - [ -0.0170121800000000, -0.0031942900000000, 0.0036133700000000 ] - [ -0.0001708600000000, -0.0002007100000000, -0.0000488100000000 ] - [ 0.0001556800000000, -0.0000562400000000, 0.0002253800000000 ] - [ 0.0001648000000000, 0.0001874600000000, 0.0002248100000000 ] - [ 0.0004667500000000, -0.0048497800000000, -0.0078533400000000 ] - [ 0.0028286100000000, 0.0012241400000000, -0.0005623200000000 ] - [ -0.0247310200000000, 0.0226224200000000, -0.0058308200000000 ] - [ 0.0011344600000000, 0.0001476100000000, 0.0005303300000000 ] - [ -0.0016714000000000, 0.0112963700000000, 0.0147573400000000 ] - [ -0.0021001000000000, -0.0034310800000000, -0.0074871000000000 ] - [ -0.0025528300000000, 0.0016619000000000, -0.0003592500000000 ] - [ -0.0010465300000000, -0.0002183300000000, -0.0001313500000000 ] - [ 0.0005926600000000, -0.0020400000000000, 0.0011433700000000 ] - [ -0.0020359000000000, 0.0018097400000000, -0.0011176200000000 ] - [ 0.0012954600000000, 0.0003634500000000, 0.0005846400000000 ] - [ 0.4792363300000000, -0.0447878000000000, 0.0106169500000000 ] - [ -0.0033081500000000, -0.0018554900000000, -0.0009412300000000 ] - [ -0.0026197300000000, 0.0006959100000000, 0.0019684100000000 ] - [ 0.0009558200000000, 0.0003607300000000, -0.0001634300000000 ] - [ -0.0065909100000000, 0.0009031100000000, 0.0046899900000000 ] - [ -0.0004491200000000, -0.0000753200000000, -0.0000096600000000 ] - [ 0.0139162800000000, -0.0183150900000000, -0.0040393700000000 ] - [ -0.0000000200000000, -0.0005423900000000, -0.0000711000000000 ] - [ -0.0014695200000000, -0.0006660000000000, 0.0004205500000000 ] - [ 0.0021190600000000, -0.0012535900000000, 0.0003313300000000 ] - [ -0.0002749800000000, 0.0009010000000000, -0.0000982000000000 ] - [ -0.0090057600000000, -0.0039330500000000, -0.0017662600000000 ] - [ 0.0006473900000000, 0.0011760200000000, -0.0001550100000000 ] - [ 0.0057039300000000, 0.0023296100000000, -0.0004734200000000 ] - [ -0.0001703400000000, 0.0012374700000000, -0.0009781600000000 ] - [ 0.0001489000000000, -0.0000029000000000, -0.0001301000000000 ] - [ -0.0005165800000000, -0.0003082300000000, 0.0002479600000000 ] - [ 0.0011277400000000, 0.0012169000000000, 0.0007171400000000 ] - [ -0.0004560600000000, -0.0000455200000000, -0.0002289900000000 ] - [ -0.0003316100000000, -0.0003596000000000, 0.0002575900000000 ] - [ -0.0010916800000000, 0.0001644800000000, 0.0010671400000000 ] - [ 0.0030768200000000, 0.0004224500000000, -0.0007055500000000 ] - [ -0.0000403600000000, -0.0002743900000000, 0.0002556800000000 ] - [ -0.2245394800000000, -0.0146742400000000, -0.0533865300000000 ] - [ -0.0003866300000000, -0.0001429700000000, 0.0001545400000000 ] - [ 0.0044643500000000, -0.0012442500000000, 0.0002721900000000 ] - [ 0.0014724500000000, 0.0001111100000000, -0.0003879200000000 ] - [ 0.0025320600000000, 0.0003235100000000, 0.0002224700000000 ] - [ 0.0014385900000000, 0.0000029800000000, 0.0003463800000000 ] - [ -0.0571205700000000, -0.0379128900000000, 0.0244524800000000 ] - [ 0.0025501500000000, 0.0004268900000000, -0.0031027500000000 ] - [ -0.0012703400000000, -0.0001333200000000, 0.0004070100000000 ] - [ 0.0003527100000000, -0.0005021100000000, -0.0010980700000000 ] - [ -0.0009807700000000, -0.0007227400000000, -0.0002935400000000 ] - [ 0.0087211200000000, 0.0007621500000000, -0.0032298800000000 ] - [ 0.0003341700000000, -0.0004972900000000, 0.0001102100000000 ] - [ -0.0007889800000000, -0.0011124200000000, 0.0008300500000000 ] - [ 0.0072876900000000, 0.0016501900000000, 0.0060353700000000 ] - [ -0.0010698600000000, 0.0000419800000000, 0.0006869500000000 ] - [ -0.1185062900000000, 0.0943019300000000, 0.0377921700000000 ] - [ 0.0001408500000000, -0.0000919500000000, 0.0004725300000000 ] - [ -0.0424162700000000, -0.0019259800000000, -0.0214340000000000 ] - [ -0.0099483800000000, -0.0038701800000000, 0.0015892800000000 ] - [ 0.0027709300000000, 0.0020541000000000, 0.0012545200000000 ] - [ 0.0001068100000000, -0.0026501300000000, 0.0024822700000000 ] - [ 0.0005641600000000, 0.0006654900000000, -0.0000600000000000 ] - [ -0.0007314700000000, 0.0004152500000000, -0.0007150800000000 ] - [ 0.0009337000000000, -0.0008555200000000, -0.0005073100000000 ] - [ -0.0004953600000000, -0.0001486200000000, -0.0000973700000000 ] - [ -0.0004520600000000, 0.0000395000000000, 0.0002193900000000 ] - [ -0.0037722300000000, 0.0018164400000000, -0.0014543400000000 ] - [ 0.0013617900000000, -0.0025512900000000, -0.0030249400000000 ] - [ -0.0007915700000000, 0.0063849100000000, -0.0012358500000000 ] - [ 0.0006779400000000, 0.0001285100000000, -0.0006002200000000 ] - [ -0.0004819100000000, -0.0002901300000000, -0.0000944400000000 ] - [ 0.0018668700000000, 0.0010929100000000, 0.0004930300000000 ] - [ -0.0001346500000000, -0.0000403800000000, -0.0003145300000000 ] - [ -0.0011666300000000, 0.0053247100000000, 0.0038940200000000 ] - [ 0.0001670800000000, -0.0003076000000000, 0.0000039500000000 ] - [ -0.0011235000000000, -0.0017207000000000, -0.0014964500000000 ] - [ 0.0056115300000000, -0.0008501300000000, 0.0008911000000000 ] - [ -0.0007697600000000, 0.0001762300000000, -0.0005353000000000 ] - [ -0.0013771800000000, 0.0002947500000000, -0.0000983600000000 ] - [ 0.0047584900000000, 0.0004255000000000, 0.0004815300000000 ] - [ 0.0010867200000000, -0.0006680300000000, -0.0017271500000000 ] - [ -0.0008375400000000, -0.0051220700000000, -0.0000827900000000 ] - [ -0.0004016900000000, -0.0002919400000000, 0.0005514400000000 ] - [ -0.0058215000000000, 0.0005495800000000, 0.0002563800000000 ] - [ 0.0072718600000000, 0.0010641400000000, -0.0031405500000000 ] - [ -0.0036047600000000, 0.0009525300000000, 0.0006916300000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0057147700000000, 0.0004179700000000, -0.0012015000000000 ] - [ -0.0081175500000000, 0.0085755300000000, -0.0167854100000000 ] - [ -0.0021422300000000, 0.0037680200000000, 0.0029024900000000 ] - [ 0.0033132100000000, 0.0040508900000000, 0.0007526600000000 ] - [ -0.0005713600000000, 0.0027123300000000, 0.0002947400000000 ] - [ 0.0006078200000000, 0.0035897200000000, 0.0013074000000000 ] - [ -0.0006233300000000, -0.0023368400000000, -0.0003481900000000 ] - [ 0.0034721200000000, -0.0036486800000000, -0.0098878800000000 ] - [ -0.0000232500000000, 0.0012675000000000, -0.0002037300000000 ] - [ -0.0000761000000000, -0.0011136300000000, 0.0003017200000000 ] - [ -0.0012554200000000, -0.0021048500000000, 0.0007322300000000 ] - [ 0.0034614000000000, -0.0094126200000000, -0.0001201600000000 ] - [ 0.0006200500000000, 0.0019375200000000, -0.0005972700000000 ] - [ 0.0000524500000000, 0.0014319000000000, 0.0002258300000000 ] - [ -0.0000099300000000, 0.0008180900000000, 0.0002260400000000 ] - [ 0.0037640000000000, -0.0017236800000000, 0.0036384400000000 ] - [ -0.0032241800000000, 0.0063660000000000, -0.0041455400000000 ] - [ -0.0070822300000000, -0.0072244400000000, -0.0005509100000000 ] - [ 0.0007061600000000, 0.0051470000000000, -0.0015490400000000 ] - [ -0.0069332700000000, 0.0126207600000000, 0.0224053100000000 ] - [ 0.0050790200000000, -0.0021515500000000, 0.0122589600000000 ] - [ -0.0021650400000000, 0.0065652500000000, -0.0002196200000000 ] - [ 0.0005866300000000, 0.0020686300000000, -0.0001175000000000 ] - [ -0.0000591900000000, -0.0021257900000000, 0.0000374100000000 ] - [ 0.0006290600000000, 0.0016064500000000, -0.0013070000000000 ] - [ 0.0010474300000000, -0.0005650700000000, 0.0010590600000000 ] - [ 0.0489682400000000, -0.3795314700000000, -0.0322273300000000 ] - [ -0.0020770800000000, 0.0005054300000000, 0.0008236100000000 ] - [ 0.0004204200000000, -0.0018600500000000, 0.0010967000000000 ] - [ 0.0001963400000000, 0.0015509800000000, -0.0006056100000000 ] - [ -0.0000257200000000, -0.0023167900000000, -0.0004213400000000 ] - [ -0.0008001200000000, 0.0024656600000000, -0.0002216100000000 ] - [ -0.0039724400000000, 0.0568844500000000, 0.0003416800000000 ] - [ -0.0003370900000000, 0.0025160300000000, -0.0011444000000000 ] - [ -0.0004654100000000, 0.0015093600000000, -0.0013544700000000 ] - [ -0.0003746500000000, -0.0055301000000000, 0.0035342900000000 ] - [ 0.0000243500000000, 0.0037021200000000, -0.0001570900000000 ] - [ -0.0030468800000000, -0.0035951500000000, 0.0007557100000000 ] - [ 0.0002919500000000, 0.0073063400000000, -0.0000188300000000 ] - [ 0.0020809200000000, 0.0104106600000000, -0.0003187800000000 ] - [ -0.0005632100000000, -0.0004155800000000, 0.0008779200000000 ] - [ -0.0000107400000000, -0.0013205500000000, -0.0002667400000000 ] - [ -0.0007961400000000, -0.0034554600000000, 0.0001087900000000 ] - [ 0.0000028600000000, -0.0011504600000000, -0.0004511800000000 ] - [ 0.0004755000000000, -0.0024243700000000, 0.0006449800000000 ] - [ 0.0001503500000000, -0.0032834400000000, -0.0002767000000000 ] - [ -0.0010636400000000, 0.0021326100000000, 0.0008855300000000 ] - [ 0.0013741300000000, -0.0015593400000000, 0.0005865600000000 ] - [ -0.0010550800000000, -0.0020959600000000, 0.0002016700000000 ] - [ 0.0079183400000000, 0.0435262000000000, 0.0035545400000000 ] - [ -0.0005390300000000, -0.0016392600000000, 0.0003282100000000 ] - [ 0.0041907700000000, -0.0024184600000000, -0.0001976400000000 ] - [ 0.0010399400000000, -0.0002078600000000, 0.0002460300000000 ] - [ -0.0003882800000000, 0.0004546000000000, -0.0010057800000000 ] - [ -0.0010195700000000, -0.0005885000000000, 0.0006053200000000 ] - [ 0.0385856800000000, 0.1037441400000000, -0.0397810900000000 ] - [ -0.0003519900000000, 0.0016846500000000, 0.0002585200000000 ] - [ 0.0007175200000000, -0.0002430100000000, 0.0019517300000000 ] - [ 0.0000055100000000, 0.0001262800000000, -0.0008653000000000 ] - [ -0.0008685300000000, -0.0047214600000000, -0.0011355800000000 ] - [ 0.0004212700000000, 0.0027344800000000, -0.0005523600000000 ] - [ 0.0002945600000000, -0.0026964600000000, 0.0004870500000000 ] - [ -0.0006993000000000, -0.0017622000000000, 0.0012191800000000 ] - [ 0.0013032900000000, 0.0030409100000000, 0.0008968900000000 ] - [ 0.0003374400000000, 0.0003227600000000, -0.0004484800000000 ] - [ -0.0972579900000000, 0.1501903900000000, 0.0486023600000000 ] - [ 0.0001909500000000, -0.0020353900000000, 0.0001747200000000 ] - [ 0.0018845900000000, 0.0435770400000000, 0.0209611000000000 ] - [ 0.0123603400000000, -0.0087487000000000, 0.0011936000000000 ] - [ -0.0001235400000000, 0.0012326700000000, -0.0011250000000000 ] - [ 0.0002183800000000, 0.0004508200000000, 0.0010706000000000 ] - [ 0.0004866700000000, -0.0003518900000000, -0.0009831400000000 ] - [ -0.0008857300000000, -0.0008722400000000, 0.0004151600000000 ] - [ -0.0001361700000000, -0.0022723700000000, 0.0002970000000000 ] - [ -0.0005314600000000, -0.0020880500000000, -0.0002534100000000 ] - [ -0.0004607000000000, -0.0025855300000000, 0.0016417800000000 ] - [ -0.0013823200000000, 0.0055342500000000, -0.0047597800000000 ] - [ 0.0008477500000000, 0.0008123700000000, -0.0010415100000000 ] - [ -0.0007603100000000, -0.0103978900000000, 0.0053485000000000 ] - [ 0.0006655500000000, -0.0023065800000000, -0.0005517500000000 ] - [ 0.0003926800000000, -0.0024009000000000, 0.0001425000000000 ] - [ 0.0008789000000000, 0.0015277200000000, -0.0008929600000000 ] - [ 0.0016965100000000, 0.0039086200000000, -0.0017847800000000 ] - [ -0.0017511700000000, -0.0100799400000000, -0.0089023800000000 ] - [ 0.0005001000000000, -0.0025032900000000, -0.0006206300000000 ] - [ -0.0009593300000000, -0.0023425300000000, -0.0029854500000000 ] - [ -0.0037201500000000, -0.0004345700000000, 0.0002030100000000 ] - [ -0.0002150500000000, -0.0000986300000000, -0.0005872000000000 ] - [ 0.0004020500000000, 0.0019069900000000, -0.0009113400000000 ] - [ -0.0002056100000000, 0.0033976000000000, 0.0006040500000000 ] - [ -0.0000429400000000, 0.0023039200000000, -0.0002843900000000 ] - [ 0.0012040100000000, -0.0062554200000000, -0.0000082300000000 ] - [ 0.0002465100000000, -0.0057316400000000, 0.0009022200000000 ] - [ -0.0029798500000000, -0.0057107900000000, -0.0017490900000000 ] - [ 0.0045069000000000, 0.0051110900000000, -0.0035871600000000 ] - [ -0.0021850600000000, -0.0050752800000000, 0.0024084500000000 ]- atom: 27 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0056547400000000, -0.0007434300000000, 0.0009932100000000 ] - [ 0.0079923400000000, -0.0088399300000000, 0.0168862800000000 ] - [ 0.0021601600000000, -0.0040947900000000, -0.0027277100000000 ] - [ -0.0033210700000000, -0.0043654300000000, -0.0009465400000000 ] - [ 0.0005766900000000, -0.0024026000000000, -0.0004971300000000 ] - [ -0.0006017000000000, -0.0032744900000000, -0.0010968800000000 ] - [ 0.0006198800000000, 0.0026628600000000, 0.0001472900000000 ] - [ -0.0034754500000000, 0.0039823800000000, 0.0100675500000000 ] - [ 0.0001530800000000, -0.0012808500000000, -0.0002330100000000 ] - [ -0.0000541300000000, 0.0011232800000000, 0.0001314100000000 ] - [ 0.0011275700000000, 0.0021044500000000, -0.0011497200000000 ] - [ -0.0035641400000000, 0.0094219900000000, 0.0005423500000000 ] - [ -0.0004896600000000, -0.0019238500000000, 0.0001646100000000 ] - [ 0.0000814000000000, -0.0014459800000000, 0.0002096400000000 ] - [ 0.0001411700000000, -0.0008049500000000, 0.0002073900000000 ] - [ -0.0038892900000000, 0.0017084100000000, -0.0040507600000000 ] - [ 0.0029776200000000, -0.0072956500000000, 0.0043564300000000 ] - [ 0.0073797000000000, 0.0082086200000000, 0.0003844900000000 ] - [ -0.0009409500000000, -0.0042312300000000, 0.0016968400000000 ] - [ 0.0070922900000000, -0.0135756100000000, -0.0222042700000000 ] - [ -0.0048557500000000, 0.0031284400000000, -0.0121288100000000 ] - [ 0.0019175900000000, -0.0056619300000000, 0.0000534900000000 ] - [ -0.0008256100000000, -0.0029711100000000, -0.0000583500000000 ] - [ 0.0002998300000000, 0.0011964500000000, -0.0002102300000000 ] - [ -0.0001782000000000, -0.0008564400000000, 0.0012514700000000 ] - [ -0.0014942200000000, 0.0012932100000000, -0.0010127200000000 ] - [ -0.0375439900000000, 0.3812788100000000, 0.0242827800000000 ] - [ 0.0016438200000000, 0.0002193000000000, -0.0008786800000000 ] - [ -0.0008636400000000, 0.0011370500000000, -0.0011597500000000 ] - [ 0.0002397600000000, -0.0008045300000000, 0.0006608800000000 ] - [ 0.0002260400000000, 0.0038796400000000, 0.0005500000000000 ] - [ 0.0006120700000000, -0.0040240000000000, 0.0003434400000000 ] - [ 0.0033012400000000, -0.0580671900000000, -0.0000573700000000 ] - [ 0.0001397200000000, -0.0040736500000000, 0.0010294900000000 ] - [ 0.0009118800000000, -0.0022551100000000, 0.0012953100000000 ] - [ 0.0005685400000000, 0.0039631500000000, -0.0036548000000000 ] - [ -0.0002129500000000, -0.0021444200000000, 0.0002739000000000 ] - [ 0.0032517100000000, 0.0020264800000000, -0.0006421400000000 ] - [ -0.0004968100000000, -0.0057442800000000, -0.0001032600000000 ] - [ -0.0016651000000000, -0.0110967500000000, 0.0003949700000000 ] - [ -0.0006115100000000, 0.0005767300000000, -0.0003301100000000 ] - [ -0.0000263100000000, 0.0018647800000000, -0.0000597300000000 ] - [ -0.0001296000000000, 0.0033520900000000, 0.0001593600000000 ] - [ -0.0000899400000000, 0.0008681700000000, -0.0005209300000000 ] - [ -0.0009980900000000, 0.0026707100000000, -0.0009684000000000 ] - [ -0.0001840200000000, 0.0027379600000000, 0.0006056400000000 ] - [ 0.0003264600000000, -0.0021655500000000, 0.0001240500000000 ] - [ -0.0015057500000000, 0.0016799900000000, -0.0011361300000000 ] - [ 0.0005295000000000, 0.0018468200000000, 0.0001278900000000 ] - [ -0.0083601500000000, -0.0438167000000000, -0.0035973000000000 ] - [ -0.0003900500000000, 0.0017426600000000, -0.0000589100000000 ] - [ -0.0030294700000000, 0.0022758600000000, 0.0007395200000000 ] - [ -0.0009584000000000, 0.0005002200000000, -0.0012111800000000 ] - [ 0.0015558300000000, -0.0003091900000000, 0.0015553300000000 ] - [ 0.0008822500000000, 0.0004646000000000, -0.0011554900000000 ] - [ -0.0428027400000000, -0.1092918700000000, 0.0444004800000000 ] - [ 0.0008784700000000, -0.0019228400000000, 0.0000645600000000 ] - [ -0.0008470200000000, 0.0001174600000000, -0.0014062800000000 ] - [ -0.0000875800000000, 0.0001561100000000, -0.0001006100000000 ] - [ 0.0003471700000000, 0.0044824400000000, 0.0008071100000000 ] - [ -0.0003865400000000, -0.0032864900000000, 0.0002269400000000 ] - [ -0.0003307400000000, 0.0021534100000000, -0.0008105000000000 ] - [ 0.0006211400000000, 0.0014795800000000, -0.0002402600000000 ] - [ -0.0007715800000000, -0.0027997300000000, -0.0005648100000000 ] - [ -0.0002543100000000, -0.0006229700000000, 0.0014204300000000 ] - [ 0.0916208300000000, -0.1448810300000000, -0.0457828000000000 ] - [ 0.0005470600000000, 0.0019851800000000, 0.0008309800000000 ] - [ -0.0017909700000000, -0.0437782200000000, -0.0193668200000000 ] - [ -0.0112368400000000, 0.0089773000000000, -0.0017839400000000 ] - [ -0.0006179200000000, -0.0012655600000000, 0.0001198700000000 ] - [ -0.0014008200000000, -0.0006147000000000, -0.0005303100000000 ] - [ -0.0003569000000000, 0.0002405800000000, 0.0004324900000000 ] - [ -0.0002801200000000, 0.0007069900000000, -0.0009600700000000 ] - [ 0.0008705700000000, 0.0022234600000000, -0.0013022800000000 ] - [ -0.0004064600000000, 0.0019847700000000, -0.0000153600000000 ] - [ 0.0004322400000000, 0.0031334800000000, -0.0013219500000000 ] - [ 0.0014181300000000, -0.0049810100000000, 0.0050921400000000 ] - [ -0.0007227800000000, -0.0007054700000000, 0.0004945800000000 ] - [ 0.0007153300000000, 0.0106111800000000, -0.0043794500000000 ] - [ 0.0000684400000000, 0.0023550700000000, -0.0004499500000000 ] - [ -0.0013317800000000, 0.0025066300000000, -0.0004151400000000 ] - [ -0.0008498000000000, -0.0009777700000000, 0.0005740800000000 ] - [ -0.0011741000000000, -0.0036668400000000, 0.0014564300000000 ] - [ 0.0019180600000000, 0.0102349800000000, 0.0094649600000000 ] - [ -0.0010262200000000, 0.0027525500000000, 0.0009442500000000 ] - [ 0.0011027500000000, 0.0022469400000000, 0.0035494200000000 ] - [ 0.0037959700000000, 0.0001378100000000, -0.0011722500000000 ] - [ 0.0013846800000000, -0.0000489800000000, 0.0000478900000000 ] - [ 0.0005361100000000, -0.0017989000000000, 0.0011794800000000 ] - [ 0.0011284900000000, -0.0034994500000000, -0.0008850200000000 ] - [ -0.0006923200000000, -0.0022714900000000, -0.0007210700000000 ] - [ -0.0023432100000000, 0.0064104900000000, -0.0005506000000000 ] - [ 0.0004940400000000, 0.0057640200000000, 0.0000971500000000 ] - [ 0.0030712200000000, 0.0059711400000000, 0.0026863600000000 ] - [ -0.0035822300000000, -0.0050083700000000, 0.0033340800000000 ] - [ 0.0020448800000000, 0.0051446700000000, -0.0018489100000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002708000000000, 0.0006144200000000, -0.0043916300000000 ] - [ 0.0093899100000000, -0.0156008300000000, -0.0024410000000000 ] - [ -0.0003005000000000, 0.0015407500000000, -0.0021714600000000 ] - [ -0.0004891100000000, -0.0004806100000000, -0.0022472500000000 ] - [ 0.0000907000000000, 0.0003124600000000, 0.0008404200000000 ] - [ 0.0000642500000000, 0.0007411300000000, 0.0011707100000000 ] - [ -0.0008320200000000, 0.0000930700000000, 0.0033027300000000 ] - [ -0.0029301800000000, -0.0034410500000000, 0.0105505700000000 ] - [ 0.0000453100000000, -0.0000296900000000, -0.0003698400000000 ] - [ 0.0005147800000000, -0.0007572600000000, 0.0019392200000000 ] - [ -0.0079324300000000, 0.0011701000000000, 0.0055585000000000 ] - [ -0.0043135600000000, -0.0003877900000000, -0.0035706500000000 ] - [ -0.0000863300000000, -0.0003794600000000, 0.0000828300000000 ] - [ 0.0001296900000000, 0.0000497100000000, 0.0000183000000000 ] - [ 0.0000096200000000, 0.0002707900000000, 0.0004461400000000 ] - [ 0.0061485000000000, 0.0038995600000000, 0.0060302600000000 ] - [ 0.0006382200000000, -0.0024459600000000, 0.0021824000000000 ] - [ 0.0063177600000000, -0.0035161600000000, -0.0022635000000000 ] - [ -0.0002094600000000, -0.0002905800000000, -0.0001392900000000 ] - [ -0.0054140200000000, 0.0107776900000000, 0.0104509800000000 ] - [ 0.0193874600000000, 0.0269797400000000, 0.0192175400000000 ] - [ -0.0008610100000000, 0.0012385000000000, -0.0011367100000000 ] - [ 0.0011500700000000, 0.0016076600000000, 0.0017320800000000 ] - [ -0.0009422500000000, -0.0020753400000000, 0.0023506000000000 ] - [ 0.0003039500000000, -0.0008398100000000, 0.0019338400000000 ] - [ -0.0001583200000000, -0.0015111700000000, 0.0022186700000000 ] - [ -0.0132823900000000, -0.0260934100000000, -0.4257633200000000 ] - [ -0.0008497000000000, 0.0014618200000000, 0.0008366600000000 ] - [ 0.0021415800000000, 0.0012398800000000, -0.0015469600000000 ] - [ -0.0006656200000000, 0.0031400600000000, 0.0051081100000000 ] - [ 0.0047323600000000, 0.0012612100000000, -0.0060370800000000 ] - [ -0.0000292600000000, -0.0010607200000000, 0.0010572000000000 ] - [ 0.0047143400000000, -0.0213675600000000, -0.0120031700000000 ] - [ -0.0001104400000000, 0.0003074300000000, 0.0013106500000000 ] - [ 0.0004777300000000, -0.0010993800000000, -0.0003352100000000 ] - [ -0.0002937000000000, -0.0043866300000000, 0.0112036500000000 ] - [ 0.0000602500000000, 0.0009963300000000, -0.0006529500000000 ] - [ -0.0017283500000000, -0.0000785000000000, 0.0027878800000000 ] - [ -0.0001945100000000, 0.0008235700000000, -0.0010454300000000 ] - [ 0.0013606100000000, 0.0027036300000000, -0.0042165500000000 ] - [ -0.0007050200000000, 0.0003779800000000, 0.0006462100000000 ] - [ -0.0003613400000000, -0.0001270800000000, -0.0011059700000000 ] - [ -0.0003642600000000, -0.0001598600000000, 0.0004666100000000 ] - [ -0.0000539600000000, -0.0005683700000000, -0.0003408100000000 ] - [ -0.0001198100000000, -0.0001570700000000, -0.0006543700000000 ] - [ -0.0001356500000000, -0.0001957700000000, 0.0008976200000000 ] - [ -0.0002331100000000, 0.0017157900000000, -0.0028882100000000 ] - [ -0.0016064900000000, 0.0008248600000000, 0.0011729000000000 ] - [ -0.0003401100000000, -0.0007161300000000, 0.0007156600000000 ] - [ 0.0527155600000000, 0.0044109700000000, 0.0560754000000000 ] - [ -0.0004014700000000, -0.0005634100000000, -0.0002098300000000 ] - [ 0.0017594500000000, -0.0013197000000000, -0.0001036200000000 ] - [ -0.0001799400000000, 0.0009137200000000, -0.0007986700000000 ] - [ -0.0040813800000000, -0.0036095900000000, 0.0015425000000000 ] - [ 0.0001766300000000, 0.0005840000000000, -0.0020874100000000 ] - [ -0.0254304100000000, -0.0400135200000000, 0.0591292000000000 ] - [ 0.0004303900000000, 0.0011283100000000, 0.0010414900000000 ] - [ 0.0003016300000000, 0.0000794100000000, -0.0035176400000000 ] - [ -0.0003995700000000, -0.0005673600000000, -0.0009771100000000 ] - [ -0.0003612300000000, 0.0003490600000000, 0.0005951600000000 ] - [ -0.0027955900000000, -0.0008616700000000, 0.0044681200000000 ] - [ 0.0001323100000000, -0.0005131200000000, 0.0005199200000000 ] - [ 0.0000479100000000, 0.0004544800000000, -0.0001959500000000 ] - [ 0.0000036800000000, 0.0000591800000000, -0.0012518200000000 ] - [ 0.0017559200000000, -0.0052129200000000, -0.0043210500000000 ] - [ -0.0402152400000000, 0.0490280700000000, 0.0599630000000000 ] - [ 0.0005356800000000, -0.0020643400000000, -0.0004386100000000 ] - [ 0.0126969800000000, 0.0123090600000000, 0.2302506500000000 ] - [ -0.0034518000000000, 0.0050685200000000, 0.0028239900000000 ] - [ -0.0003159000000000, -0.0008258200000000, -0.0009749000000000 ] - [ -0.0005229400000000, 0.0005430900000000, -0.0011556200000000 ] - [ 0.0003195400000000, -0.0000876900000000, -0.0013902400000000 ] - [ -0.0005527400000000, -0.0034134100000000, -0.0055015700000000 ] - [ 0.0003930200000000, 0.0007156100000000, -0.0008481000000000 ] - [ -0.0004621800000000, -0.0001502900000000, 0.0000537800000000 ] - [ 0.0002214200000000, 0.0004944900000000, -0.0010231300000000 ] - [ -0.0000243800000000, -0.0001564300000000, -0.0088972600000000 ] - [ -0.0007743400000000, 0.0000487800000000, 0.0022675900000000 ] - [ -0.0001034400000000, 0.0056488200000000, -0.0010916800000000 ] - [ 0.0003723000000000, 0.0001975000000000, -0.0004104000000000 ] - [ -0.0007060100000000, 0.0003347400000000, -0.0004120000000000 ] - [ 0.0008011300000000, -0.0000191100000000, -0.0026518400000000 ] - [ 0.0006129600000000, 0.0020019600000000, -0.0090294300000000 ] - [ -0.0005085900000000, 0.0005862800000000, 0.0116773800000000 ] - [ -0.0002850200000000, 0.0000244800000000, -0.0001785200000000 ] - [ -0.0001210400000000, -0.0003119500000000, -0.0017466400000000 ] - [ 0.0007034800000000, 0.0013690400000000, -0.0012516300000000 ] - [ 0.0007278400000000, 0.0006068300000000, -0.0010040700000000 ] - [ 0.0010669500000000, 0.0013242600000000, -0.0044270000000000 ] - [ -0.0076925200000000, 0.0016572000000000, -0.0000383500000000 ] - [ -0.0006798100000000, -0.0010030300000000, 0.0001249800000000 ] - [ 0.0000003300000000, -0.0027073000000000, 0.0016485300000000 ] - [ 0.0002023800000000, -0.0006213900000000, 0.0013639200000000 ] - [ -0.0006931500000000, -0.0034064800000000, 0.0007460400000000 ] - [ 0.0029150400000000, -0.0002925300000000, -0.0024311400000000 ] - [ 0.0000027600000000, 0.0014012200000000, 0.0031659700000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002587600000000, -0.0009358100000000, 0.0041958200000000 ] - [ -0.0094426000000000, 0.0153529900000000, 0.0026565400000000 ] - [ 0.0003076200000000, -0.0018543300000000, 0.0023777300000000 ] - [ 0.0004948400000000, 0.0001739100000000, 0.0020504800000000 ] - [ -0.0000879500000000, 0.0000067900000000, -0.0010402700000000 ] - [ -0.0000577200000000, -0.0004203400000000, -0.0009730100000000 ] - [ 0.0008350700000000, 0.0002120000000000, -0.0035004200000000 ] - [ 0.0028839900000000, 0.0037037100000000, -0.0103222300000000 ] - [ 0.0000847700000000, 0.0000170900000000, -0.0000645200000000 ] - [ -0.0006475000000000, 0.0007698500000000, -0.0015008300000000 ] - [ 0.0078600600000000, -0.0012027700000000, -0.0060632100000000 ] - [ 0.0042081400000000, 0.0003742600000000, 0.0039729100000000 ] - [ 0.0002178200000000, 0.0003955600000000, -0.0005192500000000 ] - [ -0.0000004200000000, -0.0000627300000000, 0.0004164200000000 ] - [ 0.0001199300000000, -0.0002572700000000, -0.0000110500000000 ] - [ -0.0061852600000000, -0.0038150200000000, -0.0064036400000000 ] - [ -0.0008815200000000, 0.0015371000000000, -0.0020239000000000 ] - [ -0.0060798200000000, 0.0044114400000000, 0.0020571000000000 ] - [ -0.0000279600000000, 0.0012057900000000, 0.0003149200000000 ] - [ 0.0055985800000000, -0.0116126400000000, -0.0103220500000000 ] - [ -0.0191915600000000, -0.0261168500000000, -0.0191253500000000 ] - [ 0.0006247400000000, -0.0003267700000000, 0.0009636400000000 ] - [ -0.0013905800000000, -0.0025162500000000, -0.0018969600000000 ] - [ 0.0011912900000000, 0.0011739900000000, -0.0025152300000000 ] - [ 0.0001390300000000, 0.0015822400000000, -0.0020040900000000 ] - [ -0.0002826000000000, 0.0022698600000000, -0.0021570400000000 ] - [ 0.0167980700000000, 0.0304664300000000, 0.4435812500000000 ] - [ 0.0004064600000000, -0.0007177900000000, -0.0008983000000000 ] - [ -0.0025777100000000, -0.0019840800000000, 0.0014974800000000 ] - [ 0.0011035500000000, -0.0024067400000000, -0.0050501500000000 ] - [ -0.0045395800000000, 0.0002911900000000, 0.0061809400000000 ] - [ -0.0001671200000000, -0.0004970800000000, -0.0009409200000000 ] - [ -0.0051649400000000, 0.0206818600000000, 0.0120665800000000 ] - [ -0.0000870300000000, -0.0018677100000000, -0.0014320800000000 ] - [ -0.0000340400000000, 0.0003610100000000, 0.0002822700000000 ] - [ 0.0004877500000000, 0.0028014300000000, -0.0112410800000000 ] - [ -0.0002555700000000, 0.0005664100000000, 0.0007722200000000 ] - [ 0.0019236600000000, -0.0014776000000000, -0.0026716600000000 ] - [ -0.0000025400000000, 0.0007403800000000, 0.0009293000000000 ] - [ -0.0009297400000000, -0.0034557900000000, 0.0042635600000000 ] - [ -0.0004673900000000, -0.0002259000000000, -0.0001078400000000 ] - [ 0.0003282200000000, 0.0006729300000000, 0.0007877100000000 ] - [ -0.0005662200000000, 0.0000542300000000, -0.0001976700000000 ] - [ -0.0000218500000000, 0.0002751400000000, -0.0006158900000000 ] - [ -0.0004058700000000, 0.0003981000000000, 0.0003300400000000 ] - [ 0.0001033100000000, -0.0003529300000000, -0.0005807000000000 ] - [ -0.0004954300000000, -0.0017703900000000, 0.0038697200000000 ] - [ 0.0014778300000000, -0.0007084400000000, -0.0017293900000000 ] - [ -0.0001857300000000, 0.0004714700000000, -0.0003924100000000 ] - [ -0.0519206400000000, -0.0045392300000000, -0.0565360800000000 ] - [ -0.0005280400000000, 0.0006664000000000, 0.0004796600000000 ] - [ -0.0005822700000000, 0.0011624900000000, 0.0006502600000000 ] - [ 0.0002563800000000, -0.0006255400000000, -0.0001675300000000 ] - [ 0.0052377900000000, 0.0037545900000000, -0.0009971100000000 ] - [ -0.0003057700000000, -0.0006962200000000, 0.0015376500000000 ] - [ 0.0239105100000000, 0.0386319600000000, -0.0579372300000000 ] - [ 0.0000871400000000, -0.0013680200000000, -0.0007268900000000 ] - [ -0.0004363100000000, -0.0001871700000000, 0.0040686800000000 ] - [ 0.0003196700000000, 0.0008594600000000, 0.0000105700000000 ] - [ -0.0001643800000000, -0.0005960600000000, -0.0009217600000000 ] - [ 0.0028359100000000, 0.0003157900000000, -0.0048008400000000 ] - [ -0.0001655200000000, -0.0000349500000000, -0.0008398600000000 ] - [ -0.0001236900000000, -0.0007510800000000, 0.0011535100000000 ] - [ 0.0005095900000000, 0.0001902300000000, 0.0015828700000000 ] - [ -0.0016693400000000, 0.0049310100000000, 0.0052899000000000 ] - [ 0.0403859500000000, -0.0488966600000000, -0.0609358800000000 ] - [ 0.0001981700000000, 0.0020262900000000, 0.0014390800000000 ] - [ -0.0147441300000000, -0.0146315000000000, -0.2465063900000000 ] - [ 0.0046347600000000, -0.0049370000000000, -0.0033568800000000 ] - [ -0.0004188900000000, 0.0007799000000000, -0.0000216600000000 ] - [ -0.0006517400000000, -0.0006961300000000, 0.0017091600000000 ] - [ -0.0001858800000000, -0.0000322600000000, 0.0008384100000000 ] - [ -0.0006152100000000, 0.0032642600000000, 0.0049503500000000 ] - [ 0.0003396300000000, -0.0007597800000000, -0.0001506700000000 ] - [ -0.0004699500000000, 0.0000440500000000, -0.0003242800000000 ] - [ -0.0002547300000000, 0.0000496300000000, 0.0013456300000000 ] - [ 0.0000754300000000, 0.0006735100000000, 0.0091284100000000 ] - [ 0.0009067600000000, 0.0000674800000000, -0.0028236900000000 ] - [ 0.0000350800000000, -0.0054015500000000, 0.0020813100000000 ] - [ 0.0003607800000000, -0.0001578200000000, -0.0005920700000000 ] - [ -0.0002242900000000, -0.0002330500000000, 0.0001427300000000 ] - [ -0.0007691900000000, 0.0005657400000000, 0.0023326600000000 ] - [ -0.0000823800000000, -0.0017458300000000, 0.0086645100000000 ] - [ 0.0006485700000000, -0.0004641900000000, -0.0111481000000000 ] - [ -0.0002400500000000, 0.0002164000000000, 0.0005042800000000 ] - [ 0.0002558200000000, 0.0001873100000000, 0.0022971500000000 ] - [ -0.0006272900000000, -0.0016645700000000, 0.0003017800000000 ] - [ 0.0004417700000000, -0.0007660500000000, 0.0004582800000000 ] - [ -0.0001451700000000, -0.0012184500000000, 0.0046855100000000 ] - [ 0.0086406600000000, -0.0017540200000000, -0.0002344800000000 ] - [ -0.0000574000000000, 0.0010493400000000, -0.0011325700000000 ] - [ -0.0011730900000000, 0.0028778100000000, -0.0021871900000000 ] - [ 0.0005336700000000, 0.0006584200000000, -0.0003608500000000 ] - [ 0.0007748300000000, 0.0036905100000000, 0.0002351200000000 ] - [ -0.0019751100000000, 0.0003923000000000, 0.0021711400000000 ] - [ -0.0001356600000000, -0.0012797000000000, -0.0026220400000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0082195500000000, -0.0005785600000000, 0.0005030700000000 ] - [ -0.0075584400000000, 0.0013217100000000, -0.0008343500000000 ] - [ 0.0007391200000000, 0.0014247200000000, 0.0001992500000000 ] - [ -0.0006858900000000, -0.0006443500000000, -0.0005219000000000 ] - [ -0.0023452900000000, -0.0021952300000000, 0.0045238700000000 ] - [ 0.0009977600000000, 0.0002416600000000, -0.0018616600000000 ] - [ 0.0003060600000000, 0.0002435200000000, 0.0000366600000000 ] - [ -0.0002381500000000, 0.0002913000000000, 0.0001233800000000 ] - [ -0.0033879400000000, -0.0006438000000000, -0.0003273000000000 ] - [ -0.0009293300000000, 0.0022936900000000, 0.0011556200000000 ] - [ 0.0001760300000000, -0.0002496400000000, -0.0001716900000000 ] - [ -0.0001634500000000, 0.0002218200000000, 0.0000297300000000 ] - [ -0.0003762700000000, -0.0000571300000000, -0.0002126700000000 ] - [ 0.0011620000000000, 0.0002198200000000, 0.0005684900000000 ] - [ 0.0009929000000000, 0.0005146700000000, 0.0000879000000000 ] - [ 0.0000436600000000, -0.0002581700000000, -0.0002479400000000 ] - [ 0.0004988900000000, 0.0005401500000000, 0.0001812800000000 ] - [ 0.0005999800000000, 0.0007648700000000, -0.0003269800000000 ] - [ 0.0277789400000000, -0.0107888500000000, 0.0037173100000000 ] - [ -0.0017005900000000, -0.0006489200000000, -0.0004372200000000 ] - [ -0.0007091700000000, 0.0011108600000000, 0.0002422200000000 ] - [ -0.0022749100000000, -0.0039173600000000, -0.0063656200000000 ] - [ -0.0008283800000000, -0.0013380300000000, 0.0008255600000000 ] - [ 0.0193856800000000, -0.0024435800000000, 0.0013842500000000 ] - [ 0.0004944300000000, 0.0001906600000000, -0.0000478700000000 ] - [ -0.0083928100000000, -0.0021864400000000, -0.0011055900000000 ] - [ -0.0003245200000000, 0.0008073100000000, -0.0001788500000000 ] - [ 0.0007436000000000, 0.0009477800000000, -0.0003079700000000 ] - [ 0.0001553100000000, -0.0000599900000000, -0.0001070000000000 ] - [ -0.0002347700000000, 0.0013955800000000, -0.0000148100000000 ] - [ 0.0003710600000000, 0.0025356900000000, -0.0005195400000000 ] - [ 0.0012600000000000, -0.0015823800000000, 0.0002021700000000 ] - [ -0.0004301600000000, -0.0000049900000000, -0.0000296800000000 ] - [ -0.0039681600000000, 0.0028115900000000, -0.0012227400000000 ] - [ 0.2311882900000000, 0.0108758400000000, 0.0052172800000000 ] - [ -0.0006100400000000, -0.0015799900000000, 0.0000045000000000 ] - [ 0.0104708700000000, -0.0110123400000000, -0.0039888300000000 ] - [ 0.0002471600000000, -0.0004822800000000, 0.0000115400000000 ] - [ -0.0020461800000000, 0.0017494400000000, 0.0045802900000000 ] - [ -0.0039444700000000, 0.0000218700000000, 0.0061194000000000 ] - [ -0.3525178300000000, 0.0059436000000000, -0.0107272800000000 ] - [ -0.0005560500000000, 0.0008902800000000, -0.0003420800000000 ] - [ 0.0022915600000000, 0.0004979900000000, -0.0010685500000000 ] - [ -0.0015392700000000, -0.0001698100000000, 0.0002188600000000 ] - [ 0.0013018500000000, -0.0042554500000000, 0.0063340300000000 ] - [ 0.0042752400000000, -0.0064576500000000, -0.0075386800000000 ] - [ 0.0021593300000000, 0.0015435000000000, 0.0000113000000000 ] - [ 0.0205522300000000, -0.0015231100000000, 0.0165129200000000 ] - [ -0.0007590300000000, 0.0039071000000000, 0.0000732400000000 ] - [ 0.0005372000000000, 0.0001222400000000, 0.0002052300000000 ] - [ 0.0018725000000000, -0.0000839400000000, 0.0000819100000000 ] - [ 0.0005955400000000, -0.0006422300000000, 0.0004370700000000 ] - [ 0.0256568400000000, -0.0105923600000000, -0.0167703900000000 ] - [ 0.0006647100000000, 0.0002035000000000, 0.0002395100000000 ] - [ -0.0001137700000000, 0.0000944800000000, -0.0003586500000000 ] - [ -0.0002844700000000, -0.0002231600000000, 0.0005452800000000 ] - [ -0.0031269000000000, -0.0019964600000000, -0.0000193100000000 ] - [ -0.0000353300000000, -0.0004585100000000, 0.0002873500000000 ] - [ -0.0004663800000000, 0.0000334000000000, -0.0006078000000000 ] - [ -0.0007837500000000, -0.0013179500000000, -0.0016314000000000 ] - [ -0.0004948700000000, -0.0005943400000000, 0.0004042200000000 ] - [ -0.0016881700000000, 0.0020852800000000, 0.0014944200000000 ] - [ 0.0073212200000000, 0.0026516500000000, 0.0019353400000000 ] - [ 0.0001511500000000, 0.0000037700000000, 0.0001148500000000 ] - [ 0.0001757600000000, -0.0005859200000000, 0.0003896100000000 ] - [ 0.0009353000000000, -0.0002522200000000, 0.0003546500000000 ] - [ 0.0007577100000000, -0.0016372000000000, 0.0005071600000000 ] - [ 0.0004678900000000, -0.0004956200000000, 0.0003027200000000 ] - [ 0.0005190700000000, -0.0003011000000000, -0.0002763200000000 ] - [ -0.0008735600000000, -0.0003583600000000, -0.0008804200000000 ] - [ -0.0009823600000000, -0.0002406900000000, 0.0002886700000000 ] - [ -0.0020362700000000, -0.0002147800000000, -0.0006218900000000 ] - [ -0.0000472300000000, -0.0002431100000000, -0.0003744900000000 ] - [ 0.0002426000000000, 0.0003371100000000, -0.0005279000000000 ] - [ -0.0078873800000000, -0.0025926300000000, -0.0007769700000000 ] - [ 0.0006668200000000, -0.0008031000000000, 0.0012539800000000 ] - [ 0.0003325000000000, 0.0004854800000000, 0.0002272400000000 ] - [ -0.0003485500000000, -0.0001028000000000, -0.0001846500000000 ] - [ 0.0002052900000000, -0.0000928300000000, 0.0005691700000000 ] - [ 0.0149473000000000, 0.0203549300000000, -0.0003377900000000 ] - [ -0.0015694200000000, 0.0000118100000000, -0.0001078500000000 ] - [ -0.0018981500000000, 0.0011009000000000, 0.0001823400000000 ] - [ 0.0006651900000000, 0.0002229900000000, -0.0003739700000000 ] - [ 0.0004109700000000, -0.0002185400000000, 0.0003140400000000 ] - [ -0.0010581100000000, 0.0013081100000000, 0.0006434000000000 ] - [ 0.0033178300000000, 0.0000143100000000, 0.0016705100000000 ] - [ -0.0000189700000000, -0.0001133300000000, -0.0004016600000000 ] - [ 0.0080551800000000, 0.0032703000000000, 0.0096884200000000 ] - [ 0.0001576600000000, 0.0004399000000000, 0.0002515500000000 ] - [ 0.0005360400000000, -0.0013860900000000, 0.0001462500000000 ] - [ -0.0005078200000000, -0.0007599800000000, -0.0006283200000000 ] - [ 0.0043655300000000, 0.0000057900000000, -0.0005162800000000 ] - [ 0.0010995400000000, -0.0003970200000000, -0.0010987200000000 ] - [ 0.0007706600000000, 0.0007697000000000, -0.0009113800000000 ] - [ 0.0004853000000000, -0.0001107200000000, -0.0000250300000000 ] - [ 0.0084178300000000, 0.0030703900000000, -0.0094609900000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0082305800000000, 0.0002751500000000, -0.0006790800000000 ] - [ 0.0075537800000000, -0.0016078500000000, 0.0010281100000000 ] - [ -0.0007454000000000, -0.0017562700000000, 0.0000008900000000 ] - [ 0.0006971600000000, 0.0003209800000000, 0.0003223200000000 ] - [ 0.0023750300000000, 0.0025106600000000, -0.0047093800000000 ] - [ -0.0010111700000000, 0.0000847000000000, 0.0020680900000000 ] - [ -0.0003152400000000, 0.0000541800000000, -0.0002389700000000 ] - [ 0.0002366300000000, 0.0000177100000000, 0.0000754400000000 ] - [ 0.0035363100000000, 0.0006252300000000, -0.0001076200000000 ] - [ 0.0008092500000000, -0.0022723700000000, -0.0007177000000000 ] - [ -0.0003133700000000, 0.0002308900000000, -0.0002626200000000 ] - [ 0.0000369400000000, -0.0002363200000000, 0.0004061600000000 ] - [ 0.0005094000000000, 0.0000691400000000, -0.0002228700000000 ] - [ -0.0010389300000000, -0.0002292200000000, -0.0001299700000000 ] - [ -0.0008701800000000, -0.0005027700000000, 0.0003457700000000 ] - [ -0.0001797200000000, 0.0002736100000000, -0.0001864200000000 ] - [ -0.0007441000000000, -0.0014693200000000, -0.0000120200000000 ] - [ -0.0003658500000000, 0.0001278000000000, 0.0001596600000000 ] - [ -0.0294805800000000, 0.0128403400000000, -0.0037272500000000 ] - [ 0.0019470900000000, -0.0002450200000000, 0.0006056900000000 ] - [ 0.0009532700000000, -0.0002065200000000, -0.0000715500000000 ] - [ 0.0020604300000000, 0.0048259900000000, 0.0061804600000000 ] - [ 0.0005979100000000, 0.0004114500000000, -0.0009953700000000 ] - [ -0.0191186800000000, 0.0015361600000000, -0.0015400700000000 ] - [ -0.0000494600000000, 0.0005405700000000, -0.0000092900000000 ] - [ 0.0079547800000000, 0.0029513700000000, 0.0011812400000000 ] - [ 0.0005045700000000, 0.0007571500000000, 0.0000601400000000 ] - [ -0.0011646100000000, -0.0001965800000000, 0.0002368600000000 ] - [ -0.0005930500000000, -0.0006969200000000, 0.0000516400000000 ] - [ 0.0006791000000000, -0.0006731400000000, 0.0000732500000000 ] - [ -0.0001261600000000, -0.0010136600000000, 0.0006534600000000 ] - [ -0.0014562200000000, 0.0000197300000000, -0.0000849000000000 ] - [ -0.0000138900000000, -0.0007425600000000, 0.0000877600000000 ] - [ 0.0037933300000000, -0.0044059700000000, 0.0011197700000000 ] - [ -0.2147743600000000, -0.0104328300000000, -0.0045639900000000 ] - [ 0.0007758100000000, 0.0000418100000000, -0.0001233300000000 ] - [ -0.0106156000000000, 0.0125831500000000, 0.0040971300000000 ] - [ -0.0000414200000000, -0.0010858400000000, 0.0000731700000000 ] - [ 0.0018509800000000, -0.0001971900000000, -0.0047385000000000 ] - [ 0.0043838700000000, -0.0007521500000000, -0.0060923800000000 ] - [ 0.3361699800000000, -0.0082812800000000, 0.0107842600000000 ] - [ 0.0005215500000000, -0.0003422200000000, 0.0000283100000000 ] - [ -0.0032410100000000, -0.0006004800000000, 0.0013531500000000 ] - [ 0.0014537700000000, -0.0001318700000000, -0.0011858500000000 ] - [ -0.0018209300000000, 0.0045277700000000, -0.0067348100000000 ] - [ -0.0043461900000000, 0.0059749900000000, 0.0079416100000000 ] - [ -0.0028843000000000, -0.0016108500000000, 0.0009869600000000 ] - [ -0.0204640400000000, 0.0016151700000000, -0.0168302500000000 ] - [ 0.0002349900000000, -0.0041325400000000, 0.0002507500000000 ] - [ 0.0004145400000000, -0.0002174500000000, 0.0000660000000000 ] - [ -0.0028177500000000, 0.0001986100000000, 0.0001855500000000 ] - [ 0.0005663900000000, 0.0004833400000000, 0.0001094500000000 ] - [ -0.0252251900000000, 0.0107227300000000, 0.0155278900000000 ] - [ 0.0005091300000000, -0.0000437700000000, 0.0003040000000000 ] - [ -0.0000201700000000, -0.0002043800000000, -0.0001899800000000 ] - [ -0.0004471700000000, 0.0002705400000000, 0.0004595700000000 ] - [ 0.0035980400000000, 0.0018611000000000, 0.0003165500000000 ] - [ -0.0000949900000000, 0.0003508100000000, 0.0002605000000000 ] - [ 0.0003876600000000, 0.0002633400000000, -0.0003556000000000 ] - [ 0.0002727400000000, 0.0010931900000000, 0.0013235100000000 ] - [ 0.0005208600000000, 0.0000647800000000, -0.0007301800000000 ] - [ 0.0016443000000000, -0.0026325400000000, -0.0018074300000000 ] - [ -0.0074233600000000, -0.0029611500000000, -0.0009835800000000 ] - [ 0.0003734800000000, 0.0002451900000000, 0.0002150500000000 ] - [ -0.0000951900000000, 0.0003050000000000, 0.0005771800000000 ] - [ -0.0004099800000000, 0.0000041200000000, -0.0006738400000000 ] - [ -0.0000222400000000, 0.0016138400000000, 0.0004983200000000 ] - [ -0.0004290500000000, -0.0000529700000000, 0.0000132400000000 ] - [ 0.0006627100000000, 0.0004615900000000, -0.0002663600000000 ] - [ 0.0001297600000000, 0.0003109500000000, -0.0001274600000000 ] - [ -0.0001919900000000, 0.0000954100000000, 0.0002534500000000 ] - [ 0.0021596300000000, 0.0000791500000000, 0.0001045500000000 ] - [ -0.0011306000000000, 0.0000965400000000, -0.0001673200000000 ] - [ 0.0004927600000000, -0.0003742800000000, -0.0004770000000000 ] - [ 0.0069880300000000, 0.0024500700000000, 0.0005055500000000 ] - [ -0.0007012700000000, 0.0013606000000000, -0.0009521100000000 ] - [ -0.0002912800000000, 0.0000531800000000, 0.0000906600000000 ] - [ 0.0004835600000000, 0.0002270400000000, -0.0003638100000000 ] - [ -0.0002829400000000, 0.0003881600000000, 0.0003950600000000 ] - [ -0.0140757200000000, -0.0201031300000000, -0.0006953500000000 ] - [ 0.0006379400000000, 0.0000944100000000, -0.0001642600000000 ] - [ 0.0018824000000000, -0.0005191600000000, -0.0004640300000000 ] - [ -0.0001379700000000, 0.0000153200000000, 0.0000513800000000 ] - [ -0.0002784100000000, 0.0003392000000000, 0.0002331000000000 ] - [ 0.0005310100000000, -0.0010682200000000, -0.0003184700000000 ] - [ -0.0031942600000000, -0.0001336400000000, -0.0011394400000000 ] - [ 0.0000955200000000, -0.0001701100000000, -0.0005648200000000 ] - [ -0.0068965400000000, -0.0034669100000000, -0.0103699300000000 ] - [ 0.0008209300000000, -0.0003202200000000, 0.0000225600000000 ] - [ 0.0003781700000000, 0.0012820400000000, -0.0004172600000000 ] - [ -0.0002313200000000, 0.0008355700000000, -0.0003754700000000 ] - [ -0.0055534100000000, 0.0001444700000000, -0.0000103200000000 ] - [ -0.0003598900000000, 0.0004374300000000, 0.0021183400000000 ] - [ -0.0006821600000000, -0.0004932100000000, 0.0018869600000000 ] - [ 0.0004347700000000, 0.0002130000000000, -0.0002360500000000 ] - [ -0.0086223600000000, -0.0029935600000000, 0.0101238400000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013965400000000, 0.0051661200000000, 0.0024904100000000 ] - [ 0.0012340900000000, 0.0012754000000000, 0.0005329200000000 ] - [ 0.0005418600000000, -0.0032085000000000, -0.0003708300000000 ] - [ -0.0002525600000000, -0.0020808000000000, -0.0008703400000000 ] - [ -0.0002927800000000, 0.0029641900000000, 0.0019864000000000 ] - [ -0.0004480500000000, 0.0019302000000000, 0.0009625100000000 ] - [ -0.0003778100000000, -0.0022109000000000, -0.0004656400000000 ] - [ 0.0001769400000000, -0.0010227200000000, -0.0000162300000000 ] - [ -0.0005102400000000, -0.0002205700000000, -0.0001147000000000 ] - [ 0.0010291200000000, -0.0004082500000000, -0.0000014400000000 ] - [ -0.0010367400000000, -0.0012787900000000, -0.0001710100000000 ] - [ 0.0002381600000000, -0.0003617400000000, 0.0003790300000000 ] - [ 0.0001574900000000, -0.0001833100000000, -0.0002517800000000 ] - [ 0.0001552300000000, 0.0000518800000000, -0.0012430300000000 ] - [ 0.0000860100000000, -0.0012442000000000, 0.0012902000000000 ] - [ -0.0005520400000000, 0.0000043600000000, -0.0002040300000000 ] - [ -0.0005181400000000, -0.0022931400000000, -0.0001667700000000 ] - [ -0.0004546400000000, -0.0025290600000000, 0.0002692900000000 ] - [ -0.0142831800000000, 0.0208337000000000, -0.0004035700000000 ] - [ 0.0005213300000000, 0.0010986300000000, -0.0001482300000000 ] - [ 0.0006021100000000, -0.0020346300000000, 0.0000957900000000 ] - [ -0.0007856000000000, 0.0043088500000000, -0.0017770700000000 ] - [ -0.0003936900000000, -0.0034347700000000, 0.0012170400000000 ] - [ -0.0005869000000000, 0.0098307000000000, 0.0014202700000000 ] - [ 0.0004073700000000, -0.0009150400000000, 0.0000187700000000 ] - [ -0.0014028800000000, 0.0035196900000000, 0.0019535100000000 ] - [ -0.0010611400000000, 0.0002807200000000, 0.0002423300000000 ] - [ 0.0006833900000000, 0.0024060000000000, -0.0008451300000000 ] - [ 0.0001576200000000, -0.0040354200000000, 0.0001309400000000 ] - [ 0.0002734800000000, -0.0015885700000000, 0.0002151400000000 ] - [ 0.0052874300000000, -0.0055459000000000, 0.0028409600000000 ] - [ -0.0003544300000000, -0.0008011200000000, 0.0007467800000000 ] - [ -0.0002684200000000, -0.0017918100000000, -0.0002188900000000 ] - [ 0.0010750300000000, -0.0031304500000000, 0.0011855300000000 ] - [ 0.0123116800000000, 0.0398590100000000, 0.0018791800000000 ] - [ -0.0024689900000000, -0.0002534200000000, -0.0006790200000000 ] - [ -0.0041039700000000, -0.0080630500000000, -0.0049426500000000 ] - [ 0.0005868000000000, -0.0015716900000000, -0.0032764200000000 ] - [ 0.0001518100000000, 0.0011651000000000, -0.0037500200000000 ] - [ 0.0006069700000000, 0.0016071100000000, -0.0010502700000000 ] - [ 0.0073825000000000, -0.0818554000000000, -0.0064840600000000 ] - [ 0.0002902200000000, 0.0006684500000000, -0.0010580800000000 ] - [ -0.0010515800000000, -0.0003135600000000, 0.0012955700000000 ] - [ -0.0002235000000000, -0.0020363500000000, -0.0000548700000000 ] - [ -0.0014811000000000, 0.0019909800000000, -0.0041683700000000 ] - [ -0.0021137900000000, 0.0028356200000000, 0.0046941300000000 ] - [ -0.0002874200000000, -0.0017592100000000, 0.0003369100000000 ] - [ -0.0038582900000000, -0.0088259400000000, -0.0029739900000000 ] - [ 0.0012586700000000, 0.0036118800000000, -0.0002038400000000 ] - [ 0.0014806900000000, 0.0009740300000000, -0.0001438300000000 ] - [ -0.0008639400000000, 0.0007121400000000, -0.0005749100000000 ] - [ 0.0000261500000000, -0.0012114300000000, 0.0006348100000000 ] - [ -0.0137317300000000, -0.0058187200000000, 0.0057885900000000 ] - [ 0.0004664200000000, 0.0017304700000000, 0.0003583900000000 ] - [ -0.0002442000000000, 0.0009306900000000, -0.0005182500000000 ] - [ -0.0001623200000000, 0.0010960700000000, 0.0003940500000000 ] - [ -0.0046030600000000, 0.0148692300000000, -0.0022246500000000 ] - [ 0.0001361500000000, 0.0009281000000000, 0.0002505100000000 ] - [ 0.0000121900000000, 0.0021677800000000, -0.0004485700000000 ] - [ -0.0000235200000000, 0.0008230300000000, 0.0012724700000000 ] - [ -0.0004745200000000, 0.0019241400000000, -0.0020960100000000 ] - [ 0.0017788500000000, 0.0000914000000000, 0.0033118800000000 ] - [ -0.0025977000000000, -0.0043174600000000, -0.0021802100000000 ] - [ 0.0006185000000000, 0.0012960900000000, 0.0009979700000000 ] - [ 0.0000585400000000, 0.0011332600000000, 0.0004998600000000 ] - [ 0.0003402800000000, -0.0004077000000000, -0.0002671700000000 ] - [ 0.0001382800000000, 0.0017512400000000, 0.0002831500000000 ] - [ 0.0004950200000000, 0.0002425500000000, 0.0000596800000000 ] - [ 0.0009681500000000, 0.0011752400000000, -0.0000896300000000 ] - [ -0.0010204500000000, -0.0010783900000000, -0.0010731100000000 ] - [ -0.0004196900000000, 0.0008916500000000, 0.0001930800000000 ] - [ -0.0002058500000000, -0.0031301100000000, 0.0010777200000000 ] - [ -0.0004190500000000, 0.0009999600000000, -0.0001768900000000 ] - [ 0.0003563600000000, 0.0008085400000000, -0.0005510900000000 ] - [ -0.0001715800000000, 0.0089590500000000, 0.0006531200000000 ] - [ -0.0000004800000000, 0.0009838500000000, -0.0008974100000000 ] - [ 0.0006791700000000, -0.0000104900000000, 0.0006945300000000 ] - [ 0.0002319300000000, 0.0018094100000000, -0.0002746100000000 ] - [ -0.0000563400000000, 0.0009147200000000, 0.0005090300000000 ] - [ 0.0211854300000000, 0.0085460900000000, -0.0014200200000000 ] - [ -0.0004133400000000, 0.0001098800000000, -0.0001708300000000 ] - [ -0.0035161100000000, 0.0040670100000000, 0.0031471900000000 ] - [ 0.0007096300000000, 0.0007996900000000, -0.0001901300000000 ] - [ -0.0000280900000000, 0.0011288000000000, 0.0003016100000000 ] - [ -0.0001913100000000, -0.0004898600000000, 0.0000637300000000 ] - [ 0.0002088200000000, -0.0011512500000000, -0.0003271200000000 ] - [ -0.0001877300000000, 0.0008099400000000, -0.0005748300000000 ] - [ 0.0039677000000000, -0.0058681000000000, -0.0013958300000000 ] - [ 0.0034690300000000, 0.0017774100000000, 0.0009098500000000 ] - [ -0.0019627300000000, 0.0013530600000000, -0.0004022400000000 ] - [ -0.0007924300000000, 0.0049957200000000, -0.0002647700000000 ] - [ -0.0006654200000000, -0.0009359100000000, -0.0001397300000000 ] - [ 0.0002705400000000, -0.0015382300000000, 0.0013951300000000 ] - [ 0.0005727800000000, -0.0010683800000000, 0.0007600800000000 ] - [ -0.0006453800000000, 0.0000820700000000, 0.0007669200000000 ] - [ 0.0005754000000000, -0.0042665800000000, 0.0018051200000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0013535500000000, -0.0056078800000000, -0.0025313600000000 ] - [ -0.0012025800000000, -0.0016135900000000, -0.0003323200000000 ] - [ -0.0005308600000000, 0.0028845100000000, 0.0005653200000000 ] - [ 0.0002568800000000, 0.0017694300000000, 0.0006688400000000 ] - [ 0.0003071600000000, -0.0026268900000000, -0.0022024000000000 ] - [ 0.0004515800000000, -0.0016085600000000, -0.0007582100000000 ] - [ 0.0003733500000000, 0.0025279900000000, 0.0002707300000000 ] - [ -0.0001825100000000, 0.0013348100000000, 0.0002162800000000 ] - [ 0.0006535000000000, 0.0002120000000000, -0.0003219600000000 ] - [ -0.0011599600000000, 0.0004055000000000, 0.0004318800000000 ] - [ 0.0009134300000000, 0.0012678600000000, -0.0002652000000000 ] - [ -0.0003707400000000, 0.0003445500000000, 0.0000564000000000 ] - [ -0.0000257200000000, 0.0002011300000000, -0.0001837400000000 ] - [ -0.0000289100000000, -0.0000631000000000, 0.0016732700000000 ] - [ 0.0000412100000000, 0.0012552500000000, -0.0008483000000000 ] - [ 0.0004256100000000, 0.0000107500000000, -0.0002306900000000 ] - [ 0.0002776600000000, 0.0013815200000000, 0.0003366400000000 ] - [ 0.0006954000000000, 0.0034417700000000, -0.0004441000000000 ] - [ 0.0133505100000000, -0.0196172900000000, 0.0005285100000000 ] - [ -0.0002772200000000, -0.0020218500000000, 0.0003249900000000 ] - [ -0.0003631900000000, 0.0029415000000000, 0.0000738900000000 ] - [ 0.0005510900000000, -0.0033489700000000, 0.0016437800000000 ] - [ 0.0001527600000000, 0.0025266900000000, -0.0013856400000000 ] - [ 0.0007404700000000, -0.0111225700000000, -0.0021487500000000 ] - [ 0.0000351300000000, 0.0016579600000000, -0.0000747700000000 ] - [ 0.0009592600000000, -0.0027668700000000, -0.0018853200000000 ] - [ 0.0012637700000000, 0.0012713700000000, -0.0003614700000000 ] - [ -0.0011337600000000, -0.0016796100000000, 0.0007936800000000 ] - [ -0.0006070000000000, 0.0033016600000000, -0.0001910500000000 ] - [ 0.0001724100000000, 0.0023245800000000, -0.0001558500000000 ] - [ -0.0051325900000000, 0.0071188500000000, -0.0027440200000000 ] - [ 0.0001521700000000, -0.0007497900000000, -0.0006262600000000 ] - [ -0.0001734100000000, 0.0010483300000000, 0.0002740500000000 ] - [ -0.0012613900000000, 0.0015652300000000, -0.0012969600000000 ] - [ -0.0128108700000000, -0.0408458000000000, -0.0019510500000000 ] - [ 0.0026798400000000, -0.0013171400000000, 0.0005608700000000 ] - [ 0.0038236900000000, 0.0096611400000000, 0.0050630700000000 ] - [ -0.0003980800000000, 0.0000088900000000, 0.0034013500000000 ] - [ -0.0003394800000000, 0.0004006600000000, 0.0036151700000000 ] - [ -0.0001493700000000, -0.0023375000000000, 0.0011146600000000 ] - [ -0.0068617300000000, 0.0823514300000000, 0.0075687600000000 ] - [ -0.0003209200000000, -0.0001270700000000, 0.0007373500000000 ] - [ 0.0001103600000000, 0.0002019400000000, -0.0010206300000000 ] - [ 0.0001526300000000, 0.0017466000000000, -0.0009176700000000 ] - [ 0.0009500100000000, -0.0017435900000000, 0.0038269600000000 ] - [ 0.0020694000000000, -0.0033690600000000, -0.0043625200000000 ] - [ -0.0004554900000000, 0.0017210700000000, 0.0006703700000000 ] - [ 0.0035810400000000, 0.0089765900000000, 0.0023500900000000 ] - [ -0.0017723900000000, -0.0038660300000000, 0.0005280200000000 ] - [ -0.0005529100000000, -0.0010758700000000, 0.0004138700000000 ] - [ -0.0000736000000000, -0.0006097400000000, 0.0008426600000000 ] - [ 0.0011521000000000, 0.0010619000000000, -0.0000952700000000 ] - [ 0.0137394300000000, 0.0062291500000000, -0.0067366200000000 ] - [ 0.0007142700000000, -0.0015792800000000, 0.0001850800000000 ] - [ 0.0001116300000000, -0.0010483000000000, -0.0000343900000000 ] - [ -0.0005722400000000, -0.0010481900000000, 0.0006084800000000 ] - [ 0.0051950300000000, -0.0153582000000000, 0.0025689500000000 ] - [ -0.0002709600000000, -0.0010442000000000, 0.0002979500000000 ] - [ -0.0000867700000000, -0.0018772100000000, -0.0005180100000000 ] - [ -0.0005019200000000, -0.0010649300000000, -0.0015904700000000 ] - [ 0.0005127300000000, -0.0024719700000000, 0.0017917900000000 ] - [ -0.0017959400000000, -0.0006537400000000, -0.0036218300000000 ] - [ 0.0024812700000000, 0.0039985300000000, 0.0031288100000000 ] - [ -0.0000938800000000, -0.0010536600000000, -0.0006753600000000 ] - [ 0.0000159800000000, -0.0014226400000000, 0.0004622400000000 ] - [ 0.0001782800000000, 0.0001750200000000, -0.0000602500000000 ] - [ 0.0005921100000000, -0.0017911700000000, 0.0007167200000000 ] - [ -0.0004655500000000, -0.0007819600000000, 0.0002586300000000 ] - [ 0.0002060900000000, -0.0010210300000000, -0.0004514900000000 ] - [ 0.0002925900000000, 0.0010442300000000, 0.0000737100000000 ] - [ -0.0007559700000000, -0.0010454400000000, 0.0003493600000000 ] - [ 0.0003496800000000, 0.0030264800000000, -0.0016271200000000 ] - [ -0.0007590200000000, -0.0011517400000000, -0.0003669500000000 ] - [ 0.0003779800000000, -0.0008559000000000, -0.0004520600000000 ] - [ -0.0007446500000000, -0.0089313000000000, -0.0009151700000000 ] - [ -0.0000343500000000, -0.0004367900000000, 0.0012094700000000 ] - [ -0.0006512300000000, 0.0005619100000000, -0.0003805100000000 ] - [ -0.0000965800000000, -0.0016928700000000, -0.0002718700000000 ] - [ -0.0000211200000000, -0.0006226800000000, 0.0004535800000000 ] - [ -0.0202414600000000, -0.0084710200000000, 0.0003732800000000 ] - [ -0.0005157800000000, -0.0000086600000000, -0.0001003200000000 ] - [ 0.0035739400000000, -0.0035352300000000, -0.0034621300000000 ] - [ -0.0001890100000000, -0.0005551900000000, -0.0001341100000000 ] - [ 0.0001585700000000, -0.0010101300000000, 0.0002500000000000 ] - [ -0.0003265900000000, 0.0007203900000000, 0.0002531800000000 ] - [ -0.0000786900000000, 0.0010323900000000, 0.0008749500000000 ] - [ 0.0002652000000000, -0.0011016400000000, -0.0003877900000000 ] - [ -0.0027691900000000, 0.0057213900000000, 0.0008592200000000 ] - [ -0.0025467100000000, -0.0016748600000000, -0.0006399600000000 ] - [ 0.0029118200000000, -0.0014494200000000, 0.0001325500000000 ] - [ 0.0000633200000000, -0.0049779700000000, -0.0007388000000000 ] - [ -0.0005273100000000, 0.0010865500000000, -0.0004149900000000 ] - [ 0.0004605300000000, 0.0015716200000000, -0.0003890800000000 ] - [ -0.0005016800000000, 0.0013618000000000, 0.0001999600000000 ] - [ 0.0015813600000000, 0.0000266900000000, -0.0010392700000000 ] - [ -0.0006964400000000, 0.0043764900000000, -0.0012553300000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0011928800000000, 0.0028827300000000, 0.0014784300000000 ] - [ -0.0005714900000000, 0.0014532100000000, 0.0037580800000000 ] - [ 0.0001942400000000, -0.0003810100000000, 0.0003765900000000 ] - [ -0.0001440900000000, -0.0006906000000000, -0.0000523100000000 ] - [ 0.0014092400000000, 0.0023421100000000, -0.0018694100000000 ] - [ -0.0004832400000000, 0.0011279100000000, -0.0027665300000000 ] - [ -0.0000603000000000, -0.0011711300000000, -0.0002156800000000 ] - [ 0.0000719700000000, -0.0002658000000000, -0.0004507000000000 ] - [ -0.0001128300000000, 0.0000132300000000, 0.0002145000000000 ] - [ 0.0005812800000000, -0.0010923400000000, 0.0003288700000000 ] - [ -0.0000651000000000, -0.0001332100000000, 0.0005314600000000 ] - [ -0.0001111000000000, 0.0001906200000000, -0.0000244700000000 ] - [ 0.0000331900000000, -0.0000800100000000, -0.0004522600000000 ] - [ 0.0003468500000000, -0.0011412600000000, -0.0007985800000000 ] - [ 0.0000859600000000, 0.0003301800000000, 0.0003784300000000 ] - [ 0.0000420400000000, 0.0002602200000000, -0.0015990600000000 ] - [ -0.0001128900000000, -0.0006145700000000, -0.0004926000000000 ] - [ -0.0002667700000000, 0.0012526400000000, -0.0009108500000000 ] - [ 0.0042485800000000, -0.0001582300000000, 0.0125263800000000 ] - [ 0.0004334400000000, 0.0005096100000000, -0.0027605500000000 ] - [ 0.0001112600000000, 0.0002490800000000, 0.0010893300000000 ] - [ -0.0015217200000000, -0.0032059900000000, -0.0048015800000000 ] - [ -0.0002779800000000, -0.0005341800000000, 0.0002794300000000 ] - [ 0.0016855700000000, -0.0017225700000000, 0.0124313500000000 ] - [ 0.0002355900000000, 0.0001680300000000, -0.0004860400000000 ] - [ -0.0049456900000000, 0.0010853600000000, 0.0004881500000000 ] - [ 0.0013550400000000, 0.0013850100000000, 0.0003210300000000 ] - [ 0.0003564700000000, 0.0005074400000000, -0.0059548700000000 ] - [ -0.0002218500000000, -0.0005223800000000, 0.0003924000000000 ] - [ 0.0001801600000000, 0.0002015900000000, 0.0000816300000000 ] - [ 0.0002942300000000, 0.0005036300000000, 0.0019869300000000 ] - [ 0.0001645200000000, -0.0010973700000000, -0.0006754700000000 ] - [ -0.0001387900000000, -0.0000702500000000, 0.0000033700000000 ] - [ -0.0000968300000000, -0.0003064500000000, -0.0004386900000000 ] - [ 0.0021984200000000, 0.0020747200000000, 0.0417403500000000 ] - [ -0.0021001100000000, -0.0015828300000000, -0.0014905400000000 ] - [ -0.0019745900000000, -0.0006750000000000, 0.0031785200000000 ] - [ -0.0003503800000000, -0.0000854100000000, -0.0051587000000000 ] - [ -0.0001467300000000, -0.0005040500000000, 0.0012207900000000 ] - [ 0.0009475600000000, -0.0015404600000000, -0.0034253000000000 ] - [ -0.0108362200000000, -0.0063732200000000, -0.0650226500000000 ] - [ -0.0000738000000000, 0.0000230400000000, 0.0002536800000000 ] - [ 0.0000866900000000, 0.0006723900000000, -0.0001068700000000 ] - [ 0.0003199300000000, 0.0000068800000000, 0.0036151600000000 ] - [ 0.0001764400000000, -0.0003122900000000, -0.0007976500000000 ] - [ 0.0006525500000000, -0.0013131100000000, -0.0019712000000000 ] - [ 0.0004031900000000, 0.0007713400000000, 0.0001249900000000 ] - [ 0.0234305400000000, -0.0019669100000000, 0.0048575900000000 ] - [ 0.0001099500000000, -0.0000281000000000, -0.0004667400000000 ] - [ -0.0007411900000000, -0.0018858600000000, 0.0003713700000000 ] - [ -0.0003806800000000, -0.0003077500000000, 0.0000831600000000 ] - [ 0.0004320900000000, -0.0004377100000000, 0.0023735600000000 ] - [ -0.0195350200000000, 0.0060530100000000, -0.0019123900000000 ] - [ 0.0006202600000000, 0.0001600500000000, 0.0000661200000000 ] - [ -0.0001067100000000, 0.0002099100000000, -0.0000500400000000 ] - [ -0.0007526100000000, -0.0004549700000000, 0.0006804500000000 ] - [ -0.0000604500000000, 0.0003453700000000, -0.0060388400000000 ] - [ 0.0000249300000000, 0.0001826000000000, 0.0004361200000000 ] - [ -0.0000554300000000, 0.0003141600000000, -0.0007515500000000 ] - [ -0.0002366900000000, 0.0002913000000000, -0.0002548000000000 ] - [ 0.0003716100000000, -0.0014511100000000, -0.0012014000000000 ] - [ 0.0007621100000000, 0.0014669200000000, -0.0008680600000000 ] - [ 0.0002495800000000, -0.0010987400000000, -0.0012830200000000 ] - [ 0.0007847000000000, 0.0005561000000000, 0.0017672000000000 ] - [ 0.0000940700000000, 0.0000769300000000, 0.0002243700000000 ] - [ -0.0000566800000000, -0.0004423500000000, 0.0002046700000000 ] - [ 0.0002980400000000, -0.0001690700000000, 0.0004313000000000 ] - [ -0.0002512700000000, -0.0008284000000000, -0.0004827900000000 ] - [ 0.0005830500000000, -0.0001075800000000, -0.0001963700000000 ] - [ 0.0005972800000000, -0.0004555300000000, 0.0031362400000000 ] - [ -0.0005717400000000, -0.0000008100000000, 0.0006000800000000 ] - [ -0.0010688900000000, -0.0012498700000000, 0.0054391900000000 ] - [ -0.0004865600000000, 0.0000159400000000, -0.0003589900000000 ] - [ 0.0002989900000000, 0.0001656000000000, -0.0002576000000000 ] - [ -0.0009321000000000, 0.0008992100000000, -0.0025125000000000 ] - [ -0.0000474100000000, 0.0000885400000000, 0.0004360000000000 ] - [ 0.0006429800000000, 0.0001243500000000, 0.0014563800000000 ] - [ 0.0000482700000000, 0.0001171900000000, -0.0004987000000000 ] - [ -0.0000553000000000, 0.0001787200000000, 0.0007015400000000 ] - [ -0.0009519000000000, -0.0021089000000000, -0.0087220000000000 ] - [ -0.0006078400000000, 0.0000870500000000, 0.0002710100000000 ] - [ -0.0041707300000000, 0.0046321200000000, 0.0047431900000000 ] - [ 0.0009549700000000, 0.0009556500000000, -0.0003589600000000 ] - [ 0.0000690700000000, 0.0001063200000000, 0.0000767300000000 ] - [ -0.0005078500000000, 0.0006960200000000, 0.0018241700000000 ] - [ 0.0012456300000000, -0.0002334500000000, 0.0018518300000000 ] - [ 0.0000828000000000, -0.0001138800000000, -0.0001673400000000 ] - [ 0.0105616000000000, -0.0011953100000000, 0.0035005100000000 ] - [ 0.0035614800000000, 0.0027607000000000, 0.0002951000000000 ] - [ 0.0004443800000000, 0.0000761400000000, -0.0011004300000000 ] - [ -0.0005166900000000, 0.0000724300000000, -0.0009999500000000 ] - [ -0.0003399900000000, -0.0000590700000000, 0.0015072500000000 ] - [ 0.0001683800000000, 0.0012670800000000, 0.0011265900000000 ] - [ -0.0005686800000000, 0.0001239800000000, 0.0025425000000000 ] - [ -0.0002568000000000, -0.0002827500000000, 0.0014294600000000 ] - [ -0.0063723300000000, 0.0004174800000000, 0.0019714600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012304000000000, -0.0034271200000000, -0.0013426800000000 ] - [ 0.0005841200000000, -0.0017830900000000, -0.0035519700000000 ] - [ -0.0001922900000000, 0.0000779100000000, -0.0001744100000000 ] - [ 0.0001509400000000, 0.0003845300000000, -0.0001403500000000 ] - [ -0.0014145900000000, -0.0020303300000000, 0.0016380200000000 ] - [ 0.0004998800000000, -0.0008289300000000, 0.0029671500000000 ] - [ 0.0000559100000000, 0.0015024000000000, 0.0000119500000000 ] - [ -0.0000781000000000, 0.0005880600000000, 0.0006491200000000 ] - [ 0.0002546500000000, -0.0000226000000000, -0.0006502200000000 ] - [ -0.0007122800000000, 0.0010957600000000, 0.0000991900000000 ] - [ -0.0000661500000000, 0.0001224200000000, -0.0009694400000000 ] - [ -0.0000215000000000, -0.0002021000000000, 0.0004615100000000 ] - [ 0.0000972000000000, 0.0000970200000000, 0.0000160100000000 ] - [ -0.0002172700000000, 0.0011162700000000, 0.0012329100000000 ] - [ 0.0000420500000000, -0.0003133700000000, 0.0000511800000000 ] - [ -0.0001638900000000, -0.0002413800000000, 0.0011600300000000 ] - [ -0.0001232800000000, -0.0002907500000000, 0.0006629500000000 ] - [ 0.0005035300000000, -0.0003205400000000, 0.0007452600000000 ] - [ -0.0044258200000000, 0.0009885400000000, -0.0123335500000000 ] - [ -0.0001940000000000, -0.0014314100000000, 0.0029324700000000 ] - [ 0.0001324000000000, 0.0006723100000000, -0.0009219600000000 ] - [ 0.0012738200000000, 0.0041114800000000, 0.0046577100000000 ] - [ 0.0000414500000000, -0.0003614300000000, -0.0004615200000000 ] - [ -0.0015335800000000, 0.0001503100000000, -0.0133601000000000 ] - [ 0.0002065500000000, 0.0005785800000000, 0.0004282900000000 ] - [ 0.0045357400000000, -0.0003639800000000, -0.0004515600000000 ] - [ -0.0011439200000000, 0.0001770000000000, -0.0004339200000000 ] - [ -0.0008225100000000, 0.0002186700000000, 0.0059060400000000 ] - [ -0.0002227900000000, -0.0002089400000000, -0.0004479700000000 ] - [ 0.0002646600000000, 0.0005452200000000, -0.0000274500000000 ] - [ -0.0000883600000000, 0.0010465600000000, -0.0018483100000000 ] - [ -0.0003645200000000, -0.0004621100000000, 0.0007877900000000 ] - [ -0.0003038000000000, -0.0006616700000000, 0.0000569400000000 ] - [ -0.0000999700000000, -0.0012441700000000, 0.0003149000000000 ] - [ -0.0027288300000000, -0.0028890600000000, -0.0418811800000000 ] - [ 0.0023214600000000, 0.0000185300000000, 0.0013743900000000 ] - [ 0.0017554400000000, 0.0023022100000000, -0.0030019800000000 ] - [ 0.0005387300000000, -0.0014608100000000, 0.0052944900000000 ] - [ -0.0000449500000000, 0.0020576500000000, -0.0013189100000000 ] - [ -0.0004896300000000, 0.0007926800000000, 0.0034902300000000 ] - [ 0.0106647200000000, 0.0076912600000000, 0.0660205600000000 ] - [ 0.0000425600000000, 0.0005212400000000, -0.0005636000000000 ] - [ -0.0010203700000000, -0.0007758200000000, 0.0003714000000000 ] - [ -0.0003857000000000, -0.0002845600000000, -0.0045772700000000 ] - [ -0.0006998600000000, 0.0005456900000000, 0.0004984600000000 ] - [ -0.0006801700000000, 0.0007570300000000, 0.0022651300000000 ] - [ -0.0011513500000000, -0.0008061000000000, 0.0008847700000000 ] - [ -0.0233997100000000, 0.0020561300000000, -0.0054043600000000 ] - [ -0.0006367300000000, -0.0002432800000000, 0.0007882000000000 ] - [ 0.0016578500000000, 0.0017629900000000, -0.0001033800000000 ] - [ -0.0005546900000000, 0.0004079500000000, 0.0001914900000000 ] - [ 0.0007585400000000, 0.0002924600000000, -0.0018335400000000 ] - [ 0.0196763600000000, -0.0057919400000000, 0.0010410500000000 ] - [ 0.0005545000000000, -0.0000131100000000, 0.0004758500000000 ] - [ -0.0000249800000000, -0.0003323200000000, -0.0004977600000000 ] - [ 0.0000150900000000, 0.0004914300000000, 0.0003224900000000 ] - [ 0.0005793900000000, -0.0005216700000000, 0.0063682200000000 ] - [ -0.0001599000000000, -0.0003039600000000, 0.0001138700000000 ] - [ -0.0000208000000000, -0.0000306400000000, -0.0002106400000000 ] - [ -0.0002875600000000, -0.0005341500000000, -0.0000754800000000 ] - [ -0.0003327200000000, 0.0008956400000000, 0.0008739200000000 ] - [ -0.0007900600000000, -0.0020104600000000, 0.0005279700000000 ] - [ -0.0003302400000000, 0.0008297600000000, 0.0022646600000000 ] - [ -0.0002644300000000, -0.0003278700000000, -0.0014499100000000 ] - [ -0.0000171000000000, -0.0003726900000000, 0.0007409500000000 ] - [ 0.0005753700000000, 0.0002043400000000, -0.0005322100000000 ] - [ 0.0004358800000000, 0.0001195600000000, 0.0005731800000000 ] - [ 0.0002795100000000, 0.0002804600000000, 0.0007941000000000 ] - [ 0.0005917800000000, 0.0002545900000000, -0.0003479000000000 ] - [ -0.0013201600000000, 0.0004150700000000, -0.0041323200000000 ] - [ -0.0006058300000000, -0.0001569400000000, -0.0000576800000000 ] - [ 0.0012172700000000, 0.0011507800000000, -0.0060160700000000 ] - [ -0.0006924400000000, -0.0001741600000000, -0.0001830700000000 ] - [ 0.0004361700000000, -0.0002128200000000, -0.0007465500000000 ] - [ 0.0000092200000000, -0.0010356600000000, 0.0022308900000000 ] - [ 0.0000127400000000, 0.0004555200000000, -0.0001145600000000 ] - [ -0.0006163500000000, 0.0004229100000000, -0.0011428000000000 ] - [ 0.0000856600000000, -0.0000068200000000, -0.0000542500000000 ] - [ -0.0000220500000000, 0.0001084500000000, 0.0002607800000000 ] - [ 0.0015698100000000, 0.0020570100000000, 0.0077192700000000 ] - [ -0.0003237500000000, 0.0000200500000000, -0.0005414800000000 ] - [ 0.0042570500000000, -0.0041234400000000, -0.0050873200000000 ] - [ -0.0004412100000000, -0.0007211600000000, 0.0000390200000000 ] - [ 0.0000631000000000, 0.0000048400000000, 0.0004700400000000 ] - [ -0.0000091400000000, -0.0004549900000000, -0.0015004200000000 ] - [ -0.0011243700000000, 0.0001235300000000, -0.0012998800000000 ] - [ -0.0000038400000000, -0.0001819800000000, -0.0007974600000000 ] - [ -0.0094983800000000, 0.0010599400000000, -0.0040693400000000 ] - [ -0.0026676500000000, -0.0026786200000000, -0.0000205900000000 ] - [ 0.0004860500000000, -0.0001762300000000, 0.0008275000000000 ] - [ -0.0002184100000000, -0.0000231000000000, -0.0000043100000000 ] - [ -0.0008446300000000, 0.0002164600000000, -0.0020564200000000 ] - [ 0.0005602200000000, -0.0012165200000000, -0.0001291000000000 ] - [ 0.0006353000000000, 0.0001743500000000, -0.0015813300000000 ] - [ 0.0012011900000000, 0.0003857900000000, -0.0017080100000000 ] - [ 0.0062031300000000, -0.0002945300000000, -0.0014457800000000 ]- atom: 42 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001548100000000, -0.0004175200000000, -0.0002652900000000 ] - [ -0.0001831400000000, -0.0002793400000000, -0.0000467000000000 ] - [ -0.0004249800000000, 0.0007458500000000, -0.0001358600000000 ] - [ -0.0000788500000000, 0.0000889100000000, -0.0009999500000000 ] - [ 0.0034403200000000, 0.0024488000000000, -0.0003844000000000 ] - [ -0.0030843700000000, -0.0036667200000000, 0.0001037400000000 ] - [ 0.0003322400000000, 0.0009955500000000, 0.0002844200000000 ] - [ -0.0004701200000000, -0.0002499900000000, 0.0007782100000000 ] - [ -0.0003122200000000, 0.0005835900000000, -0.0011140800000000 ] - [ -0.0000377100000000, -0.0000337400000000, 0.0002668400000000 ] - [ -0.0000933400000000, -0.0000547500000000, -0.0002329600000000 ] - [ -0.0000715600000000, -0.0000796300000000, 0.0001504100000000 ] - [ -0.0017077000000000, -0.0001475700000000, 0.0018239200000000 ] - [ 0.0004412600000000, -0.0010961600000000, -0.0011819000000000 ] - [ 0.0147655800000000, -0.0013242400000000, -0.0065379500000000 ] - [ -0.0000945100000000, -0.0000749600000000, -0.0001976600000000 ] - [ -0.0065541200000000, 0.0052639100000000, -0.0012825500000000 ] - [ 0.0007293000000000, 0.0010825700000000, -0.0007445700000000 ] - [ -0.0011037700000000, -0.0006884400000000, 0.0006269800000000 ] - [ -0.0002512600000000, -0.0004689000000000, 0.0003024300000000 ] - [ -0.0013117000000000, -0.0010277200000000, -0.0005926900000000 ] - [ -0.0000023300000000, 0.0011770100000000, 0.0010300600000000 ] - [ 0.0206133200000000, 0.0122839800000000, 0.0099273900000000 ] - [ 0.0004773900000000, -0.0010578200000000, 0.0002879800000000 ] - [ 0.0038860400000000, 0.0001516900000000, -0.0000168800000000 ] - [ -0.0011678600000000, 0.0003220700000000, 0.0000113600000000 ] - [ -0.0000673900000000, 0.0007855200000000, -0.0004049600000000 ] - [ 0.0010770600000000, 0.0001427500000000, -0.0003838500000000 ] - [ 0.0034959100000000, -0.0002020500000000, 0.0003556300000000 ] - [ -0.0029754900000000, 0.0010765300000000, 0.0008150700000000 ] - [ 0.0005361800000000, 0.0003296600000000, -0.0001817000000000 ] - [ 0.0427184300000000, 0.0010980700000000, 0.0142177200000000 ] - [ -0.0009680300000000, 0.0000826600000000, -0.0006204100000000 ] - [ -0.0088056400000000, -0.0003757500000000, 0.0027720700000000 ] - [ 0.0009518700000000, -0.0004957100000000, -0.0002502100000000 ] - [ -0.0002534800000000, -0.0010924700000000, 0.0000922300000000 ] - [ 0.0036928500000000, 0.0021846200000000, 0.0000009300000000 ] - [ 0.0004136700000000, -0.0009463200000000, 0.0001791600000000 ] - [ -0.0019388400000000, -0.0000857100000000, -0.0008466100000000 ] - [ -0.0004297700000000, -0.0011153300000000, -0.0002444000000000 ] - [ -0.0011261600000000, 0.0003808400000000, 0.0002138300000000 ] - [ -0.0831834200000000, -0.0152514200000000, -0.0320915200000000 ] - [ 0.0005570400000000, 0.0000925600000000, 0.0000201600000000 ] - [ -0.0010623400000000, 0.0003509200000000, -0.0003262600000000 ] - [ 0.0038715300000000, -0.0002297800000000, -0.0010976900000000 ] - [ 0.0006323000000000, -0.0001825000000000, 0.0007393000000000 ] - [ -0.0001938400000000, 0.0001495000000000, 0.0004912700000000 ] - [ -0.0003443600000000, -0.0001128200000000, -0.0003288400000000 ] - [ -0.0025408700000000, -0.0019524400000000, 0.0036280300000000 ] - [ 0.0005925600000000, -0.0000932900000000, 0.0002468800000000 ] - [ 0.0107957400000000, -0.0017483000000000, 0.0022181500000000 ] - [ 0.0000809200000000, -0.0005641900000000, -0.0000827900000000 ] - [ -0.0004454800000000, -0.0001474200000000, -0.0000410600000000 ] - [ -0.0013051100000000, 0.0036373400000000, 0.0045072400000000 ] - [ -0.0019976600000000, 0.0013316500000000, -0.0021179200000000 ] - [ -0.0001802200000000, -0.0001597100000000, 0.0005715400000000 ] - [ 0.0000542700000000, 0.0000817800000000, 0.0001294000000000 ] - [ 0.0011934000000000, -0.0008476500000000, -0.0009825100000000 ] - [ -0.0031184300000000, -0.0016525900000000, -0.0022553800000000 ] - [ 0.0016919300000000, -0.0000135300000000, 0.0014754100000000 ] - [ -0.0002522900000000, -0.0002614300000000, 0.0000898800000000 ] - [ -0.0013116100000000, -0.0003846200000000, 0.0003601800000000 ] - [ 0.0007131200000000, -0.0003028300000000, 0.0006634400000000 ] - [ 0.0000869200000000, 0.0000071300000000, 0.0000865900000000 ] - [ 0.0008874300000000, -0.0002798000000000, 0.0005535800000000 ] - [ 0.0003372500000000, -0.0000509000000000, -0.0000705400000000 ] - [ 0.0034098800000000, -0.0001516000000000, 0.0001795400000000 ] - [ 0.0002882800000000, -0.0000004900000000, 0.0005272700000000 ] - [ 0.0009018700000000, -0.0005879500000000, 0.0003597200000000 ] - [ -0.0005819300000000, 0.0002717400000000, -0.0004362700000000 ] - [ -0.0022470200000000, -0.0018673500000000, 0.0010450800000000 ] - [ -0.0009876800000000, 0.0009523000000000, -0.0001822700000000 ] - [ 0.0037267000000000, 0.0020210900000000, -0.0009384300000000 ] - [ -0.0065690700000000, 0.0025316000000000, -0.0064101000000000 ] - [ -0.0013325600000000, 0.0002816700000000, -0.0020439400000000 ] - [ 0.0033836600000000, 0.0004843200000000, -0.0016161800000000 ] - [ 0.0001212200000000, 0.0003917600000000, 0.0000334100000000 ] - [ -0.0009934100000000, -0.0002044600000000, 0.0000709400000000 ] - [ 0.0010851200000000, -0.0002391700000000, 0.0007945900000000 ] - [ -0.0005910000000000, -0.0002727100000000, -0.0001433500000000 ] - [ 0.0118712800000000, 0.0019153300000000, 0.0265294400000000 ] - [ -0.0001367700000000, 0.0003907300000000, -0.0002299600000000 ] - [ 0.0005086600000000, 0.0005661400000000, -0.0004200900000000 ] - [ 0.0007050000000000, -0.0001296200000000, 0.0009100300000000 ] - [ -0.0062253100000000, -0.0070062600000000, -0.0117528200000000 ] - [ 0.0013756100000000, -0.0001563900000000, -0.0000781900000000 ] - [ -0.0004103800000000, 0.0002289400000000, -0.0006195000000000 ] - [ 0.0010382300000000, 0.0004019100000000, -0.0005367500000000 ] - [ 0.0006445700000000, 0.0001697600000000, 0.0000953300000000 ] - [ 0.0002815600000000, 0.0003563800000000, -0.0000565000000000 ] - [ -0.0010259300000000, 0.0001317900000000, -0.0007297000000000 ] - [ 0.0000904500000000, 0.0000953700000000, -0.0002403100000000 ] - [ 0.0011032700000000, 0.0006446000000000, 0.0010004900000000 ] - [ 0.0003618800000000, 0.0006116000000000, 0.0007048700000000 ] - [ 0.0003380300000000, 0.0001377700000000, -0.0001583500000000 ] - [ 0.0000951200000000, 0.0003718200000000, 0.0003806400000000 ]- atom: 42 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001613900000000, 0.0001004900000000, 0.0000634900000000 ] - [ 0.0001803200000000, -0.0000378600000000, 0.0002429900000000 ] - [ 0.0004291000000000, -0.0010625700000000, 0.0003248700000000 ] - [ 0.0000896200000000, -0.0003969200000000, 0.0007716400000000 ] - [ -0.0033733200000000, -0.0022228700000000, 0.0002176000000000 ] - [ 0.0030906200000000, 0.0039953700000000, 0.0001093800000000 ] - [ -0.0003419900000000, -0.0006840100000000, -0.0004777800000000 ] - [ 0.0004716200000000, 0.0005625700000000, -0.0005717300000000 ] - [ 0.0004461300000000, -0.0005913100000000, 0.0006701700000000 ] - [ -0.0000909900000000, 0.0000484100000000, 0.0001697900000000 ] - [ -0.0000356300000000, 0.0000396500000000, -0.0002031600000000 ] - [ -0.0000577000000000, 0.0000665600000000, 0.0002837000000000 ] - [ 0.0018470200000000, 0.0001664700000000, -0.0022379500000000 ] - [ -0.0003173000000000, 0.0010783800000000, 0.0016090900000000 ] - [ -0.0153955900000000, 0.0014649200000000, 0.0075637500000000 ] - [ -0.0000343400000000, 0.0000899400000000, -0.0002377100000000 ] - [ 0.0063091400000000, -0.0061827100000000, 0.0014704900000000 ] - [ -0.0004957800000000, -0.0001673200000000, 0.0005671400000000 ] - [ 0.0008626900000000, 0.0016128800000000, -0.0004702700000000 ] - [ 0.0004966000000000, -0.0004479800000000, -0.0001300900000000 ] - [ 0.0015442200000000, 0.0019265000000000, 0.0007567100000000 ] - [ -0.0002304700000000, -0.0002937900000000, -0.0012389800000000 ] - [ -0.0205885000000000, -0.0126607000000000, -0.0096559500000000 ] - [ -0.0002406700000000, 0.0001451400000000, -0.0004546900000000 ] - [ -0.0034663200000000, 0.0006705300000000, -0.0000241200000000 ] - [ 0.0007263100000000, 0.0004206700000000, 0.0000514600000000 ] - [ 0.0002634000000000, 0.0007721000000000, 0.0002840200000000 ] - [ -0.0015268300000000, 0.0005844000000000, 0.0003302200000000 ] - [ -0.0039140600000000, -0.0005389600000000, -0.0004164800000000 ] - [ 0.0034147600000000, -0.0003572400000000, -0.0007538400000000 ] - [ -0.0003370600000000, 0.0012245800000000, 0.0002947400000000 ] - [ -0.0425866300000000, -0.0025792900000000, -0.0131695600000000 ] - [ 0.0005258200000000, -0.0008220400000000, 0.0006734400000000 ] - [ 0.0085791300000000, -0.0011856000000000, -0.0028603100000000 ] - [ -0.0005119400000000, -0.0002416200000000, 0.0001861200000000 ] - [ 0.0004483300000000, -0.0004691100000000, -0.0002062100000000 ] - [ -0.0038881500000000, -0.0006134500000000, 0.0001013900000000 ] - [ -0.0002168800000000, -0.0006140300000000, -0.0000595800000000 ] - [ 0.0017551600000000, 0.0016452500000000, 0.0007226100000000 ] - [ 0.0008797900000000, 0.0003778300000000, 0.0002999600000000 ] - [ -0.0000470500000000, -0.0002303000000000, 0.0003302500000000 ] - [ 0.0833295400000000, 0.0151921800000000, 0.0297892400000000 ] - [ -0.0015049300000000, -0.0001998500000000, 0.0002599800000000 ] - [ 0.0009928300000000, -0.0006350600000000, -0.0006372300000000 ] - [ -0.0043865200000000, 0.0004527300000000, 0.0007772200000000 ] - [ -0.0006673500000000, -0.0003642100000000, -0.0004160600000000 ] - [ -0.0005404900000000, -0.0001927600000000, 0.0005128500000000 ] - [ 0.0002154800000000, 0.0002339600000000, -0.0002086400000000 ] - [ 0.0020102200000000, 0.0017036700000000, -0.0032808200000000 ] - [ 0.0003438200000000, -0.0000116600000000, 0.0000257500000000 ] - [ -0.0116049300000000, 0.0018313500000000, -0.0018987000000000 ] - [ 0.0010958600000000, 0.0004230200000000, 0.0006216800000000 ] - [ 0.0005233600000000, 0.0004370400000000, -0.0009219600000000 ] - [ 0.0024749200000000, -0.0034527500000000, -0.0039204400000000 ] - [ 0.0018493200000000, -0.0014666300000000, 0.0015480800000000 ] - [ -0.0005545100000000, 0.0002034800000000, 0.0004347800000000 ] - [ 0.0004668500000000, -0.0003191900000000, 0.0001943300000000 ] - [ -0.0013231000000000, 0.0007383800000000, 0.0015228700000000 ] - [ 0.0030364600000000, 0.0019351100000000, 0.0012813000000000 ] - [ -0.0022161200000000, -0.0002277000000000, -0.0017972300000000 ] - [ 0.0002848300000000, -0.0002842100000000, -0.0004003600000000 ] - [ 0.0012846200000000, -0.0001662700000000, -0.0006585000000000 ] - [ -0.0007921500000000, 0.0000082900000000, 0.0003013900000000 ] - [ 0.0004364900000000, 0.0002313900000000, 0.0002348400000000 ] - [ -0.0008059500000000, -0.0000046300000000, 0.0004146300000000 ] - [ 0.0001837600000000, -0.0001866800000000, -0.0002501600000000 ] - [ -0.0026706400000000, 0.0001237500000000, 0.0008254600000000 ] - [ -0.0002528500000000, -0.0005419500000000, -0.0002085900000000 ] - [ 0.0002772800000000, 0.0007424500000000, -0.0008998900000000 ] - [ -0.0001510800000000, -0.0003109500000000, -0.0005689800000000 ] - [ 0.0010869200000000, 0.0017074100000000, -0.0005069000000000 ] - [ 0.0011262600000000, -0.0010651600000000, -0.0003709800000000 ] - [ -0.0048931400000000, -0.0021620300000000, 0.0003936500000000 ] - [ 0.0072585300000000, -0.0026380600000000, 0.0054971400000000 ] - [ 0.0004026500000000, -0.0003910600000000, 0.0017799000000000 ] - [ -0.0034077700000000, 0.0000628700000000, 0.0019113200000000 ] - [ -0.0000882700000000, 0.0001553900000000, 0.0002782300000000 ] - [ 0.0011240100000000, 0.0003198300000000, -0.0006118700000000 ] - [ -0.0011666200000000, 0.0005281300000000, 0.0001690200000000 ] - [ 0.0013253300000000, 0.0003108900000000, -0.0008603200000000 ] - [ -0.0128858000000000, -0.0018404500000000, -0.0270619700000000 ] - [ 0.0001706900000000, 0.0001554300000000, -0.0000865700000000 ] - [ 0.0000134500000000, -0.0003234000000000, 0.0000945800000000 ] - [ -0.0005729600000000, 0.0002435500000000, -0.0003564500000000 ] - [ 0.0056214900000000, 0.0072690700000000, 0.0121433100000000 ] - [ -0.0012470100000000, 0.0000413800000000, 0.0006222800000000 ] - [ 0.0004891600000000, -0.0005401100000000, -0.0003385700000000 ] - [ 0.0001405100000000, -0.0005585800000000, -0.0000065200000000 ] - [ 0.0002922200000000, -0.0000639300000000, 0.0001756700000000 ] - [ 0.0006517900000000, -0.0004568300000000, -0.0002133700000000 ] - [ 0.0002876000000000, -0.0000855100000000, -0.0002751700000000 ] - [ -0.0012762000000000, 0.0000614600000000, -0.0003008700000000 ] - [ -0.0003708100000000, -0.0006028800000000, 0.0000049500000000 ] - [ -0.0002853100000000, -0.0003221100000000, 0.0002585800000000 ] - [ 0.0005959800000000, -0.0000326500000000, -0.0001136400000000 ] - [ -0.0002288800000000, -0.0002578700000000, 0.0001711000000000 ]- atom: 42 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002149400000000, -0.0017707500000000, -0.0003896800000000 ] - [ 0.0003111400000000, -0.0018080300000000, 0.0002190900000000 ] - [ 0.0006333700000000, 0.0017907400000000, -0.0007898700000000 ] - [ -0.0006096900000000, 0.0020499200000000, -0.0002803100000000 ] - [ 0.0051585200000000, -0.0030002400000000, 0.0028010500000000 ] - [ -0.0022149100000000, -0.0000755300000000, -0.0007954400000000 ] - [ 0.0014292100000000, -0.0028807900000000, 0.0001493000000000 ] - [ -0.0013712600000000, -0.0019722400000000, 0.0010664600000000 ] - [ 0.0002620400000000, 0.0010796600000000, 0.0001049800000000 ] - [ 0.0000097700000000, -0.0010083300000000, 0.0002783500000000 ] - [ 0.0000041100000000, -0.0006755200000000, -0.0002941200000000 ] - [ -0.0002215300000000, -0.0007493200000000, 0.0002158900000000 ] - [ 0.0001148900000000, 0.0024806100000000, 0.0000042800000000 ] - [ -0.0004530600000000, 0.0003259300000000, -0.0003862000000000 ] - [ -0.0018098100000000, 0.0041965700000000, 0.0019202800000000 ] - [ -0.0000642300000000, -0.0007177200000000, -0.0002354700000000 ] - [ 0.0000659300000000, 0.0037916900000000, 0.0009973000000000 ] - [ 0.0010846100000000, -0.0016124400000000, 0.0002132500000000 ] - [ -0.0005646100000000, 0.0012574900000000, 0.0008903400000000 ] - [ 0.0008781600000000, -0.0037994500000000, -0.0005612300000000 ] - [ -0.0015096800000000, -0.0028621800000000, -0.0011393500000000 ] - [ 0.0008341200000000, -0.0018113200000000, -0.0052024400000000 ] - [ 0.0123825500000000, 0.0242667900000000, 0.0125876700000000 ] - [ -0.0005037900000000, -0.0039165200000000, 0.0007787300000000 ] - [ 0.0025425900000000, -0.0042636100000000, 0.0056841400000000 ] - [ 0.0006045700000000, -0.0013712700000000, 0.0016007500000000 ] - [ 0.0003742000000000, -0.0008119300000000, -0.0004607100000000 ] - [ -0.0010001200000000, -0.0027465500000000, -0.0018554000000000 ] - [ 0.0012566500000000, -0.0026065400000000, -0.0028238100000000 ] - [ -0.0029554900000000, 0.0018558800000000, 0.0000239100000000 ] - [ 0.0003323500000000, -0.0020824600000000, -0.0001671000000000 ] - [ 0.0016685800000000, 0.0430212000000000, 0.0139455000000000 ] - [ -0.0004924000000000, -0.0005995700000000, -0.0002962600000000 ] - [ -0.0011302700000000, 0.0022323800000000, 0.0005354800000000 ] - [ -0.0005920500000000, -0.0011598300000000, 0.0007985100000000 ] - [ -0.0001264200000000, -0.0032044800000000, 0.0001815100000000 ] - [ 0.0014516600000000, 0.0060380600000000, 0.0004629200000000 ] - [ 0.0000131400000000, -0.0037895600000000, 0.0001398300000000 ] - [ 0.0007188400000000, 0.0020273000000000, -0.0003562900000000 ] - [ 0.0007409800000000, -0.0003844200000000, -0.0003271900000000 ] - [ 0.0000264800000000, 0.0004749600000000, 0.0000249500000000 ] - [ -0.0158078400000000, -0.0689113500000000, -0.0504821500000000 ] - [ -0.0015389400000000, -0.0016669200000000, 0.0011018100000000 ] - [ 0.0007860800000000, 0.0008682800000000, 0.0004051800000000 ] - [ 0.0011833200000000, -0.0014126000000000, -0.0003242300000000 ] - [ -0.0001076300000000, -0.0011852400000000, 0.0002831700000000 ] - [ -0.0005574900000000, 0.0019319200000000, 0.0004384300000000 ] - [ 0.0002635800000000, 0.0012071500000000, 0.0002309900000000 ] - [ -0.0021233500000000, -0.0055109600000000, 0.0039331400000000 ] - [ 0.0002312200000000, 0.0009776000000000, 0.0001825200000000 ] - [ 0.0002954700000000, -0.0054670700000000, -0.0012163600000000 ] - [ 0.0002574800000000, 0.0021252800000000, 0.0014375300000000 ] - [ 0.0006702700000000, 0.0016778700000000, -0.0016339700000000 ] - [ -0.0002273300000000, 0.0038899000000000, 0.0046631600000000 ] - [ 0.0012269100000000, 0.0062295900000000, -0.0038400900000000 ] - [ -0.0001293100000000, 0.0008822600000000, 0.0002613000000000 ] - [ -0.0001945400000000, 0.0017583600000000, -0.0003723300000000 ] - [ 0.0005037500000000, -0.0005606800000000, -0.0006152800000000 ] - [ -0.0024803100000000, 0.0030677100000000, 0.0038986800000000 ] - [ -0.0004037300000000, -0.0014567700000000, -0.0000707900000000 ] - [ 0.0000269700000000, 0.0010478400000000, -0.0002145100000000 ] - [ 0.0000906400000000, -0.0025685600000000, 0.0014317500000000 ] - [ -0.0009394800000000, 0.0002272000000000, -0.0003741800000000 ] - [ 0.0005711900000000, 0.0019639200000000, 0.0002618500000000 ] - [ 0.0005342700000000, 0.0000782600000000, 0.0010197200000000 ] - [ -0.0001659400000000, 0.0012511100000000, 0.0003798800000000 ] - [ 0.0003613800000000, -0.0023683700000000, 0.0001810200000000 ] - [ 0.0002882500000000, 0.0009590500000000, 0.0007729400000000 ] - [ 0.0003717200000000, -0.0002134300000000, -0.0001186100000000 ] - [ -0.0003510200000000, 0.0025391200000000, -0.0003367800000000 ] - [ -0.0029473300000000, 0.0002850500000000, -0.0014735500000000 ] - [ 0.0012118900000000, 0.0029560700000000, 0.0004635500000000 ] - [ 0.0056480000000000, 0.0030378500000000, -0.0013137700000000 ] - [ 0.0020255900000000, -0.0012439000000000, -0.0158768300000000 ] - [ -0.0004436600000000, -0.0019075000000000, -0.0009087600000000 ] - [ 0.0001986900000000, -0.0013041600000000, -0.0000660100000000 ] - [ -0.0001016900000000, 0.0018272800000000, -0.0002530200000000 ] - [ -0.0008294000000000, 0.0000735900000000, 0.0013494200000000 ] - [ 0.0007369500000000, -0.0003007700000000, 0.0004166000000000 ] - [ 0.0006677900000000, -0.0011444000000000, -0.0027696800000000 ] - [ 0.0038903300000000, -0.0103923900000000, 0.0047680700000000 ] - [ -0.0001016500000000, 0.0020441000000000, 0.0000437600000000 ] - [ 0.0008785900000000, 0.0019641300000000, -0.0005900000000000 ] - [ 0.0005696000000000, -0.0000244800000000, 0.0008099600000000 ] - [ -0.0084159400000000, 0.0053955000000000, 0.0252209400000000 ] - [ -0.0025382000000000, 0.0018506800000000, 0.0005753600000000 ] - [ -0.0000453700000000, 0.0012322300000000, -0.0020810200000000 ] - [ 0.0003677100000000, 0.0004379800000000, -0.0008255000000000 ] - [ 0.0005813700000000, 0.0015111300000000, 0.0001459800000000 ] - [ 0.0004025400000000, 0.0015263100000000, -0.0000797200000000 ] - [ -0.0005771800000000, 0.0027089400000000, 0.0001770000000000 ] - [ -0.0016710900000000, 0.0007902500000000, -0.0000883400000000 ] - [ 0.0004029600000000, -0.0005525000000000, 0.0009017900000000 ] - [ 0.0000156300000000, 0.0006774300000000, 0.0007477500000000 ] - [ 0.0005617800000000, 0.0016904900000000, -0.0002082600000000 ] - [ -0.0001877200000000, 0.0002920300000000, 0.0003669000000000 ]- atom: 42 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002110600000000, 0.0014519300000000, 0.0001869800000000 ] - [ -0.0003171100000000, 0.0014904500000000, -0.0000244400000000 ] - [ -0.0006256300000000, -0.0020977600000000, 0.0009813100000000 ] - [ 0.0006192500000000, -0.0023580600000000, 0.0000491200000000 ] - [ -0.0050469000000000, 0.0030714700000000, -0.0029640400000000 ] - [ 0.0022170600000000, 0.0003618400000000, 0.0010135400000000 ] - [ -0.0014240000000000, 0.0031918300000000, -0.0003423800000000 ] - [ 0.0013601000000000, 0.0022883000000000, -0.0008553100000000 ] - [ -0.0001348200000000, -0.0010942900000000, -0.0005440300000000 ] - [ -0.0001407900000000, 0.0010227600000000, 0.0001574600000000 ] - [ -0.0001335400000000, 0.0006626300000000, -0.0001426600000000 ] - [ 0.0000909100000000, 0.0007370400000000, 0.0002192600000000 ] - [ 0.0000353500000000, -0.0024645800000000, -0.0004480300000000 ] - [ 0.0005810300000000, -0.0003505700000000, 0.0008063000000000 ] - [ 0.0019774200000000, -0.0042102000000000, -0.0014893000000000 ] - [ -0.0000650100000000, 0.0007326200000000, -0.0001993000000000 ] - [ -0.0003468000000000, -0.0046474000000000, -0.0008303700000000 ] - [ -0.0008449900000000, 0.0025352800000000, -0.0003901600000000 ] - [ 0.0003282000000000, -0.0003588500000000, -0.0007249600000000 ] - [ -0.0006395900000000, 0.0028871100000000, 0.0007408200000000 ] - [ 0.0017383100000000, 0.0037641200000000, 0.0012973800000000 ] - [ -0.0010632600000000, 0.0026931500000000, 0.0050067300000000 ] - [ -0.0119044000000000, -0.0245628700000000, -0.0120040600000000 ] - [ 0.0007477800000000, 0.0030084900000000, -0.0009504400000000 ] - [ -0.0021024700000000, 0.0051025400000000, -0.0056623900000000 ] - [ -0.0010588300000000, 0.0021129400000000, -0.0015500900000000 ] - [ -0.0001785800000000, 0.0023741700000000, 0.0003390200000000 ] - [ 0.0005573500000000, 0.0034757400000000, 0.0018223400000000 ] - [ -0.0016873400000000, 0.0018623900000000, 0.0027505300000000 ] - [ 0.0033736900000000, -0.0011034700000000, 0.0000404300000000 ] - [ -0.0001348600000000, 0.0036383100000000, 0.0002781800000000 ] - [ -0.0017899500000000, -0.0443357400000000, -0.0129491000000000 ] - [ 0.0000463600000000, -0.0001314300000000, 0.0003446100000000 ] - [ 0.0009320700000000, -0.0037897300000000, -0.0006420400000000 ] - [ 0.0010374700000000, 0.0004210300000000, -0.0008724500000000 ] - [ 0.0003210000000000, 0.0016446900000000, -0.0002967100000000 ] - [ -0.0016333100000000, -0.0044766200000000, -0.0003658000000000 ] - [ 0.0001851900000000, 0.0022297300000000, -0.0000173500000000 ] - [ -0.0009187100000000, -0.0004777300000000, 0.0002280100000000 ] - [ -0.0002977000000000, -0.0003655300000000, 0.0003817600000000 ] - [ -0.0012062300000000, -0.0003204800000000, 0.0005225800000000 ] - [ 0.0146390800000000, 0.0686941900000000, 0.0485064800000000 ] - [ 0.0006062200000000, 0.0015651300000000, -0.0008251500000000 ] - [ -0.0008624500000000, -0.0011436300000000, -0.0013710600000000 ] - [ -0.0017060600000000, 0.0016620900000000, -0.0000061900000000 ] - [ 0.0000738000000000, 0.0006430900000000, 0.0000413600000000 ] - [ -0.0001751400000000, -0.0019751100000000, 0.0005654100000000 ] - [ -0.0003952000000000, -0.0010866200000000, -0.0007699300000000 ] - [ 0.0015909000000000, 0.0052479600000000, -0.0035822400000000 ] - [ 0.0007016000000000, -0.0010836700000000, 0.0000890400000000 ] - [ -0.0012480400000000, 0.0055644300000000, 0.0014618400000000 ] - [ 0.0009163300000000, -0.0022709000000000, -0.0009094600000000 ] - [ -0.0005979900000000, -0.0013921500000000, 0.0006820500000000 ] - [ 0.0013932000000000, -0.0037125500000000, -0.0040927800000000 ] - [ -0.0013397200000000, -0.0062762800000000, 0.0032277600000000 ] - [ -0.0006037600000000, -0.0008450100000000, 0.0007421200000000 ] - [ 0.0007170700000000, -0.0019984200000000, 0.0006993000000000 ] - [ -0.0006298800000000, 0.0004346400000000, 0.0011533900000000 ] - [ 0.0023791200000000, -0.0027613500000000, -0.0048325200000000 ] - [ -0.0001066100000000, 0.0012153000000000, -0.0002372100000000 ] - [ 0.0000044600000000, -0.0015955000000000, -0.0000964300000000 ] - [ -0.0001280700000000, 0.0020228200000000, -0.0017289300000000 ] - [ 0.0008719300000000, -0.0005168900000000, 0.0013442000000000 ] - [ -0.0000491700000000, -0.0017260200000000, 0.0000570300000000 ] - [ -0.0004525700000000, -0.0003718400000000, -0.0000556800000000 ] - [ 0.0006905400000000, -0.0014919800000000, -0.0007032400000000 ] - [ 0.0003772100000000, 0.0023122000000000, 0.0008170300000000 ] - [ -0.0002529500000000, -0.0015039700000000, -0.0004521700000000 ] - [ 0.0008043600000000, 0.0003588600000000, -0.0004167700000000 ] - [ -0.0003830600000000, -0.0025799500000000, -0.0006708500000000 ] - [ 0.0017702100000000, -0.0004602400000000, 0.0020036500000000 ] - [ -0.0010866200000000, -0.0030834700000000, -0.0010299500000000 ] - [ -0.0067850200000000, -0.0031671300000000, 0.0007564700000000 ] - [ -0.0012726500000000, 0.0010971600000000, 0.0148623700000000 ] - [ -0.0004952800000000, 0.0018057800000000, 0.0006387500000000 ] - [ -0.0002230000000000, 0.0018517900000000, 0.0003716600000000 ] - [ 0.0001349600000000, -0.0012801500000000, 0.0005667700000000 ] - [ 0.0009589800000000, 0.0000401700000000, -0.0018845700000000 ] - [ -0.0008099600000000, 0.0005827100000000, 0.0005497800000000 ] - [ 0.0000618000000000, 0.0011884700000000, 0.0017831300000000 ] - [ -0.0047255800000000, 0.0105443500000000, -0.0049060100000000 ] - [ 0.0001338900000000, -0.0014979900000000, -0.0003627200000000 ] - [ -0.0003539500000000, -0.0017215200000000, 0.0002655000000000 ] - [ -0.0004341300000000, 0.0001361600000000, -0.0002507600000000 ] - [ 0.0079648200000000, -0.0050703100000000, -0.0250076600000000 ] - [ 0.0026993300000000, -0.0019749400000000, -0.0000372200000000 ] - [ 0.0001186200000000, -0.0015490400000000, 0.0011156300000000 ] - [ 0.0008103400000000, -0.0005865700000000, 0.0002835500000000 ] - [ 0.0003513500000000, -0.0014065600000000, 0.0001247500000000 ] - [ 0.0005292600000000, -0.0016278300000000, -0.0001882400000000 ] - [ -0.0001597300000000, -0.0026599600000000, -0.0011768400000000 ] - [ 0.0004923900000000, -0.0006303900000000, -0.0004549000000000 ] - [ 0.0003341400000000, 0.0006040900000000, 0.0001037300000000 ] - [ 0.0000621700000000, -0.0003808900000000, 0.0002125600000000 ] - [ 0.0003699500000000, -0.0015859700000000, -0.0000642000000000 ] - [ 0.0000538100000000, -0.0001718500000000, 0.0001874400000000 ]- atom: 42 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000577200000000, -0.0007162500000000, -0.0010277600000000 ] - [ -0.0000373700000000, -0.0005464200000000, -0.0006212600000000 ] - [ 0.0012317400000000, 0.0000008100000000, -0.0026997300000000 ] - [ 0.0003779500000000, 0.0005517300000000, -0.0068739800000000 ] - [ -0.0001341100000000, 0.0013945500000000, 0.0082045600000000 ] - [ -0.0019193900000000, -0.0020555300000000, 0.0027683500000000 ] - [ 0.0000749800000000, -0.0008022900000000, 0.0021533500000000 ] - [ 0.0004764800000000, 0.0000670300000000, 0.0019361900000000 ] - [ -0.0009617000000000, 0.0009468000000000, -0.0013201300000000 ] - [ -0.0000251300000000, -0.0001409600000000, 0.0004067300000000 ] - [ -0.0000086500000000, -0.0003635500000000, -0.0003702900000000 ] - [ 0.0000429200000000, 0.0001501100000000, -0.0000899300000000 ] - [ 0.0031616600000000, 0.0006542000000000, 0.0000165800000000 ] - [ -0.0005685900000000, -0.0009939100000000, -0.0023227100000000 ] - [ -0.0084450800000000, 0.0016596200000000, 0.0089640300000000 ] - [ -0.0001381000000000, -0.0001613100000000, -0.0001050600000000 ] - [ -0.0062241300000000, 0.0049498500000000, 0.0007568400000000 ] - [ -0.0002415900000000, 0.0015232700000000, -0.0021902700000000 ] - [ 0.0014292700000000, 0.0022917500000000, -0.0010054200000000 ] - [ 0.0007749900000000, -0.0015791100000000, 0.0006981900000000 ] - [ -0.0013297100000000, -0.0022325200000000, -0.0016424200000000 ] - [ 0.0009730000000000, -0.0047469600000000, -0.0079290100000000 ] - [ 0.0056487100000000, 0.0072065000000000, 0.0179287800000000 ] - [ 0.0000942500000000, -0.0006052400000000, 0.0007971800000000 ] - [ -0.0014090000000000, 0.0162251300000000, 0.0057755900000000 ] - [ -0.0003713500000000, 0.0005960000000000, 0.0007253400000000 ] - [ 0.0000690500000000, 0.0006733900000000, -0.0010061600000000 ] - [ -0.0008804800000000, -0.0022882300000000, 0.0015141100000000 ] - [ 0.0009578900000000, -0.0033660300000000, -0.0043455700000000 ] - [ -0.0032776200000000, -0.0000042200000000, 0.0016059900000000 ] - [ 0.0001583600000000, -0.0007048800000000, -0.0011247900000000 ] - [ 0.0211779900000000, 0.0185327500000000, 0.2303092100000000 ] - [ -0.0005026800000000, 0.0004321500000000, -0.0018007100000000 ] - [ -0.0031577800000000, -0.0003836800000000, 0.0045687200000000 ] - [ 0.0001659700000000, 0.0027160900000000, -0.0017536900000000 ] - [ -0.0001722100000000, -0.0014292100000000, 0.0006217300000000 ] - [ 0.0015288300000000, 0.0057182200000000, -0.0089668900000000 ] - [ 0.0001968800000000, -0.0012201400000000, 0.0007976700000000 ] - [ 0.0005509800000000, 0.0000460600000000, -0.0025492400000000 ] - [ 0.0008235400000000, -0.0012168300000000, -0.0008954500000000 ] - [ -0.0007710800000000, -0.0008219500000000, 0.0006783300000000 ] - [ -0.0300043200000000, -0.0486126700000000, -0.3270494100000000 ] - [ -0.0018178300000000, -0.0003922700000000, 0.0021567900000000 ] - [ 0.0006781200000000, 0.0020467800000000, -0.0001105600000000 ] - [ -0.0000840400000000, -0.0009257600000000, -0.0013823300000000 ] - [ -0.0005938300000000, -0.0001545600000000, 0.0022156200000000 ] - [ -0.0003563500000000, 0.0002154500000000, 0.0003643300000000 ] - [ 0.0006197400000000, 0.0004634600000000, 0.0021808000000000 ] - [ 0.0005365400000000, -0.0011590600000000, 0.0104076300000000 ] - [ 0.0006531200000000, -0.0001075400000000, 0.0004161300000000 ] - [ 0.0060498300000000, -0.0024261000000000, -0.0022044400000000 ] - [ 0.0000185700000000, 0.0018644600000000, -0.0007606200000000 ] - [ 0.0001067600000000, -0.0004260700000000, -0.0004432600000000 ] - [ 0.0002641000000000, 0.0033723000000000, 0.0051798500000000 ] - [ -0.0013885700000000, -0.0006995400000000, -0.0068011400000000 ] - [ -0.0003445900000000, -0.0003116600000000, 0.0008352700000000 ] - [ 0.0000303200000000, 0.0004750300000000, 0.0003667300000000 ] - [ 0.0012931400000000, -0.0004337100000000, -0.0023554400000000 ] - [ -0.0025026900000000, 0.0055697700000000, 0.0032756100000000 ] - [ 0.0008443900000000, -0.0003428200000000, 0.0021634500000000 ] - [ -0.0002281300000000, -0.0002144600000000, 0.0008490300000000 ] - [ 0.0004896400000000, -0.0018577000000000, 0.0053971300000000 ] - [ 0.0000037700000000, -0.0007014500000000, 0.0003751600000000 ] - [ 0.0004620600000000, -0.0000241900000000, -0.0002876900000000 ] - [ 0.0006808400000000, 0.0004321100000000, 0.0008572900000000 ] - [ 0.0001907000000000, 0.0002200000000000, 0.0002637900000000 ] - [ 0.0007701500000000, -0.0000205700000000, -0.0002982400000000 ] - [ 0.0003851800000000, 0.0003392000000000, 0.0010831500000000 ] - [ 0.0006545200000000, -0.0004605900000000, 0.0010289000000000 ] - [ -0.0002768800000000, 0.0008656200000000, -0.0008241300000000 ] - [ 0.0010611200000000, -0.0035420400000000, -0.0004195500000000 ] - [ 0.0001092600000000, 0.0005393900000000, -0.0019198500000000 ] - [ 0.0071827700000000, 0.0044629100000000, -0.0023961100000000 ] - [ -0.0033894800000000, -0.0174009800000000, 0.0197088400000000 ] - [ -0.0024197400000000, -0.0017851100000000, 0.0035321800000000 ] - [ 0.0017442700000000, 0.0004910600000000, -0.0033075300000000 ] - [ -0.0001053100000000, 0.0006849100000000, -0.0004704800000000 ] - [ -0.0005874600000000, 0.0003672200000000, 0.0028145500000000 ] - [ -0.0000175500000000, -0.0009965300000000, 0.0012953100000000 ] - [ 0.0005265300000000, -0.0032094700000000, 0.0014387100000000 ] - [ 0.0182720400000000, 0.0015366900000000, 0.0159758100000000 ] - [ 0.0000888100000000, 0.0004782600000000, -0.0007397200000000 ] - [ 0.0004732200000000, 0.0010454600000000, -0.0008299700000000 ] - [ 0.0002545300000000, -0.0002689600000000, 0.0018855600000000 ] - [ -0.0101315800000000, 0.0190750100000000, 0.0241288900000000 ] - [ 0.0008217700000000, -0.0002086700000000, -0.0007702100000000 ] - [ -0.0003267000000000, -0.0038877000000000, 0.0004552900000000 ] - [ 0.0007289000000000, -0.0001753200000000, -0.0009105800000000 ] - [ 0.0005533000000000, 0.0003571100000000, -0.0000589200000000 ] - [ 0.0003802400000000, 0.0007725500000000, 0.0001492300000000 ] - [ -0.0005472200000000, 0.0023756400000000, 0.0002879900000000 ] - [ -0.0016861800000000, 0.0011278600000000, 0.0000049700000000 ] - [ 0.0005365000000000, 0.0005852300000000, 0.0012101500000000 ] - [ 0.0000445200000000, 0.0006166300000000, 0.0005535200000000 ] - [ 0.0003608600000000, 0.0003167500000000, -0.0003589200000000 ] - [ -0.0003436800000000, 0.0000918400000000, 0.0012544600000000 ]- atom: 42 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000527800000000, 0.0004024000000000, 0.0008294200000000 ] - [ 0.0000315900000000, 0.0002305200000000, 0.0008251300000000 ] - [ -0.0012246700000000, -0.0003152700000000, 0.0029046100000000 ] - [ -0.0003792400000000, -0.0008752900000000, 0.0066846400000000 ] - [ 0.0001501600000000, -0.0011066900000000, -0.0084014300000000 ] - [ 0.0019178600000000, 0.0023670600000000, -0.0025839100000000 ] - [ -0.0000845800000000, 0.0011243100000000, -0.0023501500000000 ] - [ -0.0004792900000000, 0.0002451000000000, -0.0017369700000000 ] - [ 0.0010852100000000, -0.0009567700000000, 0.0008907400000000 ] - [ -0.0001053900000000, 0.0001533600000000, 0.0000297600000000 ] - [ -0.0001210500000000, 0.0003496000000000, -0.0000639300000000 ] - [ -0.0001741400000000, -0.0001660400000000, 0.0005256700000000 ] - [ -0.0030363400000000, -0.0006378000000000, -0.0004662500000000 ] - [ 0.0006993300000000, 0.0009794900000000, 0.0027568200000000 ] - [ 0.0082322100000000, -0.0015970500000000, -0.0084155100000000 ] - [ 0.0000087500000000, 0.0001755400000000, -0.0003308200000000 ] - [ 0.0059835800000000, -0.0058632400000000, -0.0006019500000000 ] - [ 0.0004837300000000, -0.0006156500000000, 0.0020185100000000 ] - [ -0.0016626500000000, -0.0013780200000000, 0.0011890300000000 ] - [ -0.0005362400000000, 0.0006640000000000, -0.0005346800000000 ] - [ 0.0015692400000000, 0.0031373700000000, 0.0018110100000000 ] - [ -0.0012138700000000, 0.0056809400000000, 0.0077687000000000 ] - [ -0.0055221300000000, -0.0075756200000000, -0.0177990300000000 ] - [ 0.0001433600000000, -0.0003127400000000, -0.0009619300000000 ] - [ 0.0018705600000000, -0.0155384500000000, -0.0059031900000000 ] - [ -0.0000672300000000, 0.0001373700000000, -0.0006601200000000 ] - [ 0.0001271200000000, 0.0008836700000000, 0.0008891600000000 ] - [ 0.0004401000000000, 0.0030309600000000, -0.0015865600000000 ] - [ -0.0014053500000000, 0.0026213200000000, 0.0042895000000000 ] - [ 0.0037085900000000, 0.0007575700000000, -0.0015472200000000 ] - [ 0.0000379900000000, 0.0022627600000000, 0.0012438700000000 ] - [ -0.0233803000000000, -0.0218438900000000, -0.2464402700000000 ] - [ 0.0000564200000000, -0.0011763600000000, 0.0018587100000000 ] - [ 0.0029798500000000, -0.0011668200000000, -0.0047001600000000 ] - [ 0.0002771700000000, -0.0034449800000000, 0.0017067300000000 ] - [ 0.0003671800000000, -0.0001351700000000, -0.0007387700000000 ] - [ -0.0017071200000000, -0.0041292600000000, 0.0090581800000000 ] - [ -0.0000007500000000, -0.0003415400000000, -0.0006823400000000 ] - [ -0.0007542600000000, 0.0015164200000000, 0.0024355400000000 ] - [ -0.0003834700000000, 0.0004814900000000, 0.0009530800000000 ] - [ -0.0004053900000000, 0.0009726900000000, -0.0001386600000000 ] - [ 0.0319451000000000, 0.0504159400000000, 0.3432754300000000 ] - [ 0.0008915800000000, 0.0002867400000000, -0.0018873000000000 ] - [ -0.0007599000000000, -0.0023430900000000, -0.0008481000000000 ] - [ -0.0004371500000000, 0.0011702200000000, 0.0010556900000000 ] - [ 0.0005623200000000, -0.0003943000000000, -0.0019042700000000 ] - [ -0.0003783600000000, -0.0002533700000000, 0.0006384100000000 ] - [ -0.0007555400000000, -0.0003546700000000, -0.0027351100000000 ] - [ -0.0010361100000000, 0.0009320200000000, -0.0100080500000000 ] - [ 0.0002788700000000, 0.0000041100000000, -0.0001449900000000 ] - [ -0.0070076600000000, 0.0025201100000000, 0.0024418300000000 ] - [ 0.0011573100000000, -0.0020227900000000, 0.0013150800000000 ] - [ -0.0000251100000000, 0.0007179900000000, -0.0005318400000000 ] - [ 0.0009145800000000, -0.0032369600000000, -0.0046495000000000 ] - [ 0.0012378400000000, 0.0005534300000000, 0.0062713700000000 ] - [ -0.0003894700000000, 0.0003573400000000, 0.0001688300000000 ] - [ 0.0004919700000000, -0.0007134100000000, -0.0000451900000000 ] - [ -0.0014198600000000, 0.0003142900000000, 0.0029045100000000 ] - [ 0.0024083900000000, -0.0052627500000000, -0.0042467400000000 ] - [ -0.0013675200000000, 0.0001025400000000, -0.0024877900000000 ] - [ 0.0002606200000000, -0.0003305000000000, -0.0011658000000000 ] - [ -0.0005278700000000, 0.0013047600000000, -0.0057088900000000 ] - [ -0.0000851600000000, 0.0004130300000000, 0.0005824600000000 ] - [ 0.0000615200000000, 0.0002666800000000, 0.0006143400000000 ] - [ -0.0005991600000000, -0.0007234500000000, 0.0001076700000000 ] - [ 0.0003314600000000, -0.0004590400000000, -0.0005857200000000 ] - [ -0.0000344300000000, -0.0000341000000000, 0.0012999900000000 ] - [ -0.0003519100000000, -0.0008837400000000, -0.0007658700000000 ] - [ 0.0005221100000000, 0.0006141400000000, -0.0015709600000000 ] - [ -0.0004580000000000, -0.0009059800000000, -0.0001754700000000 ] - [ -0.0022456300000000, 0.0033926700000000, 0.0009770600000000 ] - [ 0.0000273300000000, -0.0006457200000000, 0.0013788700000000 ] - [ -0.0083015100000000, -0.0045928800000000, 0.0018397200000000 ] - [ 0.0042038500000000, 0.0175809400000000, -0.0210217500000000 ] - [ 0.0014682100000000, 0.0016738700000000, -0.0038004600000000 ] - [ -0.0017822600000000, 0.0000514700000000, 0.0036340800000000 ] - [ 0.0001383300000000, -0.0001369900000000, 0.0007877800000000 ] - [ 0.0007190200000000, -0.0002473600000000, -0.0033669400000000 ] - [ -0.0000560100000000, 0.0012900100000000, -0.0003303200000000 ] - [ 0.0002101900000000, 0.0032335200000000, -0.0024446200000000 ] - [ -0.0194274900000000, -0.0014654800000000, -0.0163630000000000 ] - [ -0.0000562200000000, 0.0000697300000000, 0.0004251100000000 ] - [ 0.0000504100000000, -0.0008012000000000, 0.0005059700000000 ] - [ -0.0001188000000000, 0.0003883100000000, -0.0013361300000000 ] - [ 0.0097423500000000, -0.0190924800000000, -0.0240658700000000 ] - [ -0.0007023200000000, 0.0001004200000000, 0.0013257800000000 ] - [ 0.0004027100000000, 0.0036201700000000, -0.0014158100000000 ] - [ 0.0004436000000000, 0.0000237900000000, 0.0003658300000000 ] - [ 0.0003801500000000, -0.0002508300000000, 0.0003299900000000 ] - [ 0.0005515100000000, -0.0008756900000000, -0.0004191900000000 ] - [ -0.0001860100000000, -0.0023295000000000, -0.0012909100000000 ] - [ 0.0005153700000000, -0.0009797100000000, -0.0005463800000000 ] - [ 0.0001987300000000, -0.0005461000000000, -0.0002053700000000 ] - [ 0.0000330400000000, -0.0003262700000000, 0.0004131000000000 ] - [ 0.0005711500000000, -0.0002114800000000, 0.0000903700000000 ] - [ 0.0002105000000000, 0.0000243200000000, -0.0007059000000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0019641000000000, -0.0003609800000000, -0.0004590400000000 ] - [ 0.0015859600000000, -0.0003165800000000, -0.0000752100000000 ] - [ -0.0026799900000000, -0.0045539800000000, 0.0038001600000000 ] - [ 0.0031109500000000, 0.0034021300000000, -0.0011976900000000 ] - [ 0.0012172000000000, -0.0004778500000000, 0.0016312900000000 ] - [ -0.0022325000000000, 0.0016629800000000, -0.0025675600000000 ] - [ -0.0006368700000000, -0.0000970600000000, -0.0001353900000000 ] - [ 0.0007392300000000, -0.0000580400000000, 0.0000489500000000 ] - [ 0.0031157400000000, 0.0000167400000000, -0.0011661100000000 ] - [ 0.0001136100000000, -0.0001302900000000, 0.0002479700000000 ] - [ -0.0002261300000000, -0.0001074400000000, -0.0002090800000000 ] - [ 0.0001418600000000, 0.0000406600000000, 0.0001874700000000 ] - [ 0.0045939800000000, -0.0002639800000000, -0.0014652600000000 ] - [ -0.0047096400000000, 0.0009404000000000, 0.0001949800000000 ] - [ -0.0007857800000000, 0.0000105900000000, 0.0003377600000000 ] - [ -0.0003699700000000, 0.0001199800000000, -0.0003022200000000 ] - [ -0.0028709900000000, -0.0065882800000000, -0.0076140200000000 ] - [ -0.0016313500000000, -0.0001022000000000, -0.0000461100000000 ] - [ -0.0051044800000000, 0.0056497400000000, 0.0049136500000000 ] - [ 0.0028394800000000, -0.0012671800000000, -0.0000849200000000 ] - [ 0.0012866300000000, 0.0004737300000000, 0.0000724100000000 ] - [ 0.0095306200000000, 0.0015116100000000, 0.0015653500000000 ] - [ 0.0011064600000000, 0.0006315400000000, -0.0008028500000000 ] - [ -0.0011198500000000, -0.0004576600000000, 0.0002480900000000 ] - [ -0.0016081400000000, 0.0024758700000000, 0.0008136800000000 ] - [ 0.0004488900000000, 0.0008761700000000, 0.0006818300000000 ] - [ 0.0001490200000000, 0.0004468300000000, 0.0000398500000000 ] - [ -0.0019079100000000, -0.0019107600000000, 0.0020492600000000 ] - [ -0.0014084700000000, -0.0000098900000000, -0.0004591200000000 ] - [ 0.0012151200000000, -0.0003487000000000, -0.0001382200000000 ] - [ 0.0001239400000000, 0.0007174000000000, 0.0000563500000000 ] - [ -0.0068977200000000, 0.0032589600000000, 0.0025022200000000 ] - [ 0.0016796400000000, -0.0023721900000000, 0.0005511300000000 ] - [ 0.0017529900000000, -0.0008456800000000, -0.0006607900000000 ] - [ -0.0021955700000000, -0.0013535300000000, -0.0023383500000000 ] - [ 0.0000165000000000, -0.0007026900000000, 0.0000032700000000 ] - [ -0.0043908000000000, 0.0014364100000000, -0.0080819400000000 ] - [ 0.0001106900000000, -0.0016370100000000, 0.0003004600000000 ] - [ 0.2403660500000000, -0.0078563000000000, -0.0547597100000000 ] - [ 0.0075243300000000, 0.0144107900000000, 0.0013635100000000 ] - [ 0.0021793400000000, -0.0005025400000000, 0.0008234400000000 ] - [ 0.0010146500000000, -0.0007981600000000, -0.0015168500000000 ] - [ -0.3223866800000000, 0.0070422700000000, 0.0767343000000000 ] - [ 0.0060572900000000, 0.0013713200000000, -0.0028585000000000 ] - [ -0.0002868700000000, 0.0001402400000000, -0.0009473300000000 ] - [ 0.0123440900000000, -0.0045859800000000, -0.0187492400000000 ] - [ -0.0005498100000000, -0.0003535700000000, 0.0004403600000000 ] - [ 0.0008011900000000, 0.0028686300000000, 0.0035194800000000 ] - [ 0.0002566700000000, -0.0010117100000000, 0.0033684300000000 ] - [ 0.0007212500000000, 0.0000924900000000, 0.0000988900000000 ] - [ -0.0023760100000000, 0.0000594500000000, 0.0001479700000000 ] - [ 0.0002565700000000, 0.0029225800000000, -0.0028279100000000 ] - [ 0.0003453900000000, 0.0007345200000000, 0.0001437300000000 ] - [ 0.0006455100000000, -0.0009387600000000, 0.0014703300000000 ] - [ 0.0000601100000000, -0.0007439400000000, -0.0006257700000000 ] - [ -0.0006915800000000, 0.0006665000000000, 0.0004541100000000 ] - [ 0.0004348400000000, -0.0000203800000000, 0.0002028600000000 ] - [ -0.0004213200000000, 0.0010113100000000, 0.0011183700000000 ] - [ 0.0008940400000000, 0.0001057500000000, -0.0005001500000000 ] - [ 0.0235411500000000, 0.0118886700000000, 0.0007063900000000 ] - [ 0.0001937800000000, -0.0001573800000000, -0.0002514900000000 ] - [ 0.0111266900000000, -0.0010414400000000, 0.0063280200000000 ] - [ -0.0011644400000000, -0.0008763200000000, -0.0003334000000000 ] - [ 0.0005594500000000, 0.0004523600000000, 0.0002245000000000 ] - [ -0.0003053000000000, 0.0005979500000000, 0.0002618800000000 ] - [ -0.0001263500000000, 0.0000139000000000, -0.0000412700000000 ] - [ 0.0000324800000000, 0.0005662200000000, 0.0002776900000000 ] - [ -0.0001122400000000, -0.0001765800000000, 0.0000598600000000 ] - [ 0.0006569400000000, 0.0025196100000000, -0.0002921200000000 ] - [ 0.0000336800000000, 0.0012023200000000, -0.0006819500000000 ] - [ 0.0017631800000000, 0.0003181000000000, 0.0003590400000000 ] - [ 0.0014034400000000, 0.0001551000000000, -0.0014447300000000 ] - [ -0.0016880500000000, -0.0001302300000000, -0.0001302800000000 ] - [ 0.0021746200000000, -0.0023366500000000, -0.0019174300000000 ] - [ 0.0044740500000000, -0.0001343800000000, 0.0012750500000000 ] - [ -0.0008956500000000, 0.0002941200000000, 0.0021038400000000 ] - [ -0.0001684300000000, 0.0003339200000000, 0.0000791900000000 ] - [ 0.0025117200000000, -0.0002617500000000, 0.0001813100000000 ] - [ -0.0022568400000000, 0.0012923400000000, 0.0006731400000000 ] - [ 0.0010260000000000, 0.0008098100000000, 0.0011529600000000 ] - [ 0.0041210900000000, -0.0011612500000000, 0.0010969300000000 ] - [ 0.0001418800000000, 0.0005050900000000, -0.0003515600000000 ] - [ 0.0001476400000000, 0.0002026800000000, -0.0001492400000000 ] - [ -0.0021492200000000, 0.0005254200000000, 0.0000418100000000 ] - [ 0.0062272400000000, -0.0009782800000000, -0.0083879100000000 ] - [ -0.0009780400000000, -0.0001558700000000, -0.0000212500000000 ] - [ 0.0006458200000000, -0.0013239800000000, -0.0013701800000000 ] - [ 0.0006069300000000, -0.0011908300000000, -0.0009995400000000 ] - [ 0.0007013900000000, 0.0001024100000000, 0.0001197300000000 ] - [ 0.0002476100000000, -0.0000044400000000, -0.0001344300000000 ] - [ -0.0001682000000000, -0.0001355400000000, -0.0004128500000000 ] - [ -0.0080209900000000, 0.0003903700000000, 0.0001936800000000 ] - [ 0.0173373400000000, -0.0200566200000000, 0.0018764300000000 ] - [ -0.0006279900000000, -0.0031429300000000, 0.0017775500000000 ] - [ 0.0001550400000000, 0.0003733900000000, -0.0001701700000000 ] - [ -0.0004947300000000, -0.0036036000000000, -0.0012417700000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0019627400000000, 0.0000546600000000, 0.0002623400000000 ] - [ -0.0015955100000000, -0.0000003700000000, 0.0002717900000000 ] - [ 0.0026941700000000, 0.0042326600000000, -0.0035856500000000 ] - [ -0.0032077100000000, -0.0035864000000000, 0.0009611000000000 ] - [ -0.0012225600000000, 0.0007875400000000, -0.0018315500000000 ] - [ 0.0022469200000000, -0.0013511800000000, 0.0027541700000000 ] - [ 0.0006322500000000, 0.0004129400000000, -0.0000645500000000 ] - [ -0.0007459200000000, 0.0003782700000000, 0.0001545100000000 ] - [ -0.0029929900000000, -0.0000378600000000, 0.0006912000000000 ] - [ -0.0002462700000000, 0.0001438800000000, 0.0001865800000000 ] - [ 0.0000967100000000, 0.0000948400000000, -0.0002252300000000 ] - [ -0.0002752300000000, -0.0000520900000000, 0.0002469800000000 ] - [ -0.0044533600000000, 0.0002611300000000, 0.0009949400000000 ] - [ 0.0048380300000000, -0.0009524700000000, 0.0002387000000000 ] - [ 0.0009154400000000, 0.0000015500000000, 0.0000967400000000 ] - [ 0.0002410400000000, -0.0001042400000000, -0.0001325900000000 ] - [ 0.0026544300000000, 0.0056531700000000, 0.0077511500000000 ] - [ 0.0018691300000000, 0.0010157500000000, -0.0001245200000000 ] - [ 0.0048816200000000, -0.0047507500000000, -0.0047455500000000 ] - [ -0.0026072400000000, 0.0003523400000000, 0.0002646200000000 ] - [ -0.0010487700000000, 0.0004438100000000, 0.0000956900000000 ] - [ -0.0103370900000000, -0.0012594600000000, -0.0016412800000000 ] - [ -0.0013525600000000, -0.0015421600000000, 0.0006290100000000 ] - [ 0.0013615900000000, -0.0004513700000000, -0.0004197800000000 ] - [ 0.0020440800000000, -0.0017390700000000, -0.0008692500000000 ] - [ -0.0008901800000000, -0.0001394100000000, -0.0006251600000000 ] - [ 0.0000493400000000, 0.0011167300000000, -0.0001603400000000 ] - [ 0.0014762500000000, 0.0026576600000000, -0.0021172800000000 ] - [ 0.0009647300000000, -0.0007261200000000, 0.0003996400000000 ] - [ -0.0007703600000000, 0.0010888700000000, 0.0001956700000000 ] - [ 0.0000678000000000, 0.0008453800000000, 0.0000632900000000 ] - [ 0.0067004300000000, -0.0048333000000000, -0.0023884200000000 ] - [ -0.0021017800000000, 0.0016448200000000, -0.0005044800000000 ] - [ -0.0019431600000000, -0.0007153700000000, 0.0005531400000000 ] - [ 0.0026404500000000, 0.0006134700000000, 0.0022921400000000 ] - [ 0.0001785200000000, -0.0008552900000000, -0.0001224400000000 ] - [ 0.0041808100000000, 0.0001057900000000, 0.0082503900000000 ] - [ 0.0000807700000000, 0.0000841100000000, -0.0001825100000000 ] - [ -0.2252414600000000, 0.0084511300000000, 0.0499875800000000 ] - [ -0.0070112000000000, -0.0151152300000000, -0.0012948200000000 ] - [ -0.0033556500000000, 0.0006575500000000, -0.0002842200000000 ] - [ -0.0010469600000000, 0.0013494300000000, 0.0011999500000000 ] - [ 0.3063863000000000, -0.0055338200000000, -0.0716645700000000 ] - [ -0.0061504900000000, -0.0016539100000000, 0.0018944700000000 ] - [ -0.0002420300000000, 0.0001097800000000, 0.0006206100000000 ] - [ -0.0124123500000000, 0.0040279500000000, 0.0189428300000000 ] - [ -0.0001867400000000, 0.0003101900000000, 0.0005639400000000 ] - [ -0.0009333100000000, -0.0027626500000000, -0.0040936000000000 ] - [ -0.0007633800000000, 0.0007735800000000, -0.0030451100000000 ] - [ 0.0002108900000000, -0.0001993100000000, 0.0001721300000000 ] - [ 0.0014410700000000, 0.0000452200000000, 0.0001222400000000 ] - [ 0.0009241900000000, -0.0030909300000000, 0.0033999500000000 ] - [ -0.0002644400000000, -0.0004494000000000, -0.0011176600000000 ] - [ 0.0005268800000000, 0.0010924700000000, -0.0009291400000000 ] - [ -0.0001905300000000, 0.0006284300000000, 0.0000779000000000 ] - [ -0.0000478500000000, -0.0006305700000000, 0.0005528400000000 ] - [ 0.0000889100000000, -0.0002279300000000, 0.0001220400000000 ] - [ 0.0002837200000000, -0.0011252200000000, -0.0005683500000000 ] - [ -0.0009739400000000, 0.0001811100000000, -0.0004688400000000 ] - [ -0.0237377200000000, -0.0119509800000000, -0.0010459400000000 ] - [ -0.0001591600000000, -0.0003897800000000, -0.0000710800000000 ] - [ -0.0112732200000000, 0.0004994300000000, -0.0067228000000000 ] - [ 0.0010816900000000, 0.0005931800000000, 0.0013059500000000 ] - [ -0.0000366300000000, -0.0002091100000000, 0.0001000900000000 ] - [ 0.0003838300000000, -0.0008845600000000, 0.0007072800000000 ] - [ 0.0006479400000000, -0.0002585000000000, -0.0002844100000000 ] - [ 0.0006999500000000, -0.0006126300000000, 0.0007228900000000 ] - [ 0.0001453600000000, -0.0003706000000000, 0.0002637100000000 ] - [ 0.0005029700000000, -0.0023569200000000, -0.0002494400000000 ] - [ -0.0007705500000000, -0.0012521400000000, -0.0003206500000000 ] - [ -0.0029309600000000, -0.0004701300000000, 0.0001841100000000 ] - [ -0.0012740100000000, -0.0002729200000000, 0.0009015400000000 ] - [ 0.0005160200000000, -0.0000254600000000, -0.0004132800000000 ] - [ -0.0014313500000000, 0.0023001000000000, 0.0009130500000000 ] - [ -0.0054247200000000, 0.0000326300000000, -0.0015612400000000 ] - [ 0.0008402500000000, 0.0002450400000000, -0.0017914000000000 ] - [ 0.0002012400000000, 0.0002099800000000, 0.0002439200000000 ] - [ -0.0023719300000000, 0.0003742300000000, -0.0007259000000000 ] - [ 0.0021527000000000, -0.0010359500000000, 0.0002911100000000 ] - [ -0.0002846500000000, -0.0007631800000000, -0.0021647300000000 ] - [ -0.0050560900000000, 0.0012685900000000, -0.0013605200000000 ] - [ -0.0001074700000000, 0.0000375700000000, 0.0000294700000000 ] - [ 0.0003739100000000, 0.0000409800000000, -0.0001753600000000 ] - [ 0.0022750300000000, -0.0004212100000000, 0.0005104700000000 ] - [ -0.0067623900000000, 0.0012218200000000, 0.0087797500000000 ] - [ 0.0011099800000000, 0.0000421400000000, 0.0005679900000000 ] - [ -0.0005615100000000, 0.0010346800000000, 0.0003987900000000 ] - [ 0.0005599200000000, 0.0010381600000000, 0.0004596200000000 ] - [ 0.0002319400000000, 0.0000010900000000, 0.0001512200000000 ] - [ 0.0006889800000000, -0.0001017100000000, -0.0001362900000000 ] - [ -0.0005676200000000, 0.0001768500000000, -0.0005908100000000 ] - [ 0.0068506700000000, -0.0001846400000000, -0.0007465300000000 ] - [ -0.0163730400000000, 0.0198587400000000, -0.0008482500000000 ] - [ 0.0006982200000000, 0.0034159700000000, -0.0008030800000000 ] - [ 0.0007820900000000, -0.0002723800000000, -0.0001006200000000 ] - [ 0.0003521500000000, 0.0037113100000000, 0.0017780100000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000451800000000, -0.0023619500000000, -0.0008869300000000 ] - [ 0.0001117400000000, -0.0025160100000000, -0.0016041800000000 ] - [ -0.0009567100000000, 0.0003148200000000, 0.0027395000000000 ] - [ 0.0030265800000000, 0.0017629500000000, 0.0017374400000000 ] - [ 0.0000200200000000, 0.0015711700000000, 0.0009910600000000 ] - [ 0.0001886100000000, 0.0021355000000000, 0.0023979200000000 ] - [ -0.0000480100000000, -0.0011308500000000, -0.0001576400000000 ] - [ 0.0000844400000000, -0.0019710500000000, -0.0008391800000000 ] - [ 0.0000006000000000, 0.0019417600000000, -0.0009505400000000 ] - [ -0.0000388100000000, -0.0005559100000000, 0.0002649800000000 ] - [ -0.0000906900000000, -0.0006295100000000, -0.0001691600000000 ] - [ -0.0000986600000000, -0.0010505600000000, 0.0001767000000000 ] - [ 0.0002891200000000, 0.0058749800000000, 0.0033777200000000 ] - [ -0.0002207500000000, 0.0025172800000000, 0.0000522000000000 ] - [ 0.0000953600000000, 0.0005342000000000, 0.0002259900000000 ] - [ 0.0000353900000000, -0.0008499000000000, -0.0001136600000000 ] - [ -0.0030838200000000, -0.0013979900000000, -0.0047037700000000 ] - [ 0.0001554200000000, -0.0027821100000000, -0.0004884000000000 ] - [ 0.0004878600000000, 0.0023263000000000, -0.0015013800000000 ] - [ 0.0005562800000000, -0.0049742600000000, 0.0025896900000000 ] - [ -0.0001379800000000, -0.0024582900000000, 0.0012538600000000 ] - [ 0.0006245800000000, 0.0179086900000000, 0.0007505000000000 ] - [ -0.0000371400000000, 0.0007620200000000, 0.0006310600000000 ] - [ -0.0001120500000000, -0.0019529500000000, 0.0001891300000000 ] - [ 0.0008096600000000, -0.0002894500000000, -0.0014658600000000 ] - [ 0.0001283800000000, -0.0001545200000000, 0.0005580500000000 ] - [ 0.0003518600000000, -0.0026235900000000, -0.0001648600000000 ] - [ -0.0007699900000000, -0.0019816600000000, 0.0027373600000000 ] - [ 0.0003287200000000, -0.0016756600000000, 0.0017853900000000 ] - [ 0.0003044100000000, 0.0006899100000000, -0.0002886700000000 ] - [ 0.0001949900000000, -0.0012572900000000, 0.0001569900000000 ] - [ -0.0011079500000000, 0.0042858100000000, -0.0002847100000000 ] - [ -0.0019361300000000, -0.0050345300000000, 0.0010389300000000 ] - [ -0.0003443900000000, 0.0010753400000000, -0.0013271900000000 ] - [ -0.0008210000000000, 0.0006678000000000, -0.0023966500000000 ] - [ -0.0000972700000000, -0.0024728800000000, 0.0005536500000000 ] - [ 0.0003873700000000, 0.0042293000000000, -0.0016385800000000 ] - [ -0.0002428800000000, -0.0032319200000000, 0.0003409000000000 ] - [ -0.0157098800000000, 0.0445796800000000, 0.0045500700000000 ] - [ 0.0047945600000000, -0.0068533800000000, -0.0016254600000000 ] - [ -0.0000475300000000, -0.0001757300000000, 0.0009928400000000 ] - [ 0.0001273100000000, -0.0013442600000000, -0.0004982500000000 ] - [ 0.0068134300000000, -0.0658469900000000, -0.0077112500000000 ] - [ 0.0038870300000000, 0.0017077000000000, -0.0034271900000000 ] - [ 0.0002984000000000, -0.0013948300000000, 0.0003785000000000 ] - [ -0.0019741300000000, -0.0107164100000000, 0.0017285700000000 ] - [ -0.0005651500000000, 0.0009831100000000, 0.0006467600000000 ] - [ 0.0011041700000000, 0.0015818500000000, 0.0030273800000000 ] - [ -0.0018185100000000, -0.0024715500000000, -0.0008128900000000 ] - [ 0.0003194900000000, 0.0015981800000000, 0.0001548800000000 ] - [ -0.0004665900000000, -0.0010568700000000, 0.0003232500000000 ] - [ 0.0009668000000000, 0.0016438600000000, -0.0024364700000000 ] - [ 0.0002300700000000, 0.0003714000000000, 0.0002130300000000 ] - [ 0.0004163200000000, 0.0011034600000000, -0.0015603300000000 ] - [ -0.0000787300000000, 0.0002411200000000, 0.0004097700000000 ] - [ -0.0001268100000000, 0.0033275200000000, 0.0001283900000000 ] - [ -0.0001052200000000, 0.0011633200000000, 0.0000695100000000 ] - [ -0.0000318500000000, 0.0004693400000000, 0.0011918900000000 ] - [ -0.0001364800000000, 0.0000763400000000, -0.0011118300000000 ] - [ 0.0168113900000000, -0.0010973500000000, -0.0000930900000000 ] - [ 0.0001325400000000, 0.0011858400000000, -0.0004634800000000 ] - [ 0.0017660000000000, -0.0057795800000000, 0.0023024800000000 ] - [ -0.0003099700000000, -0.0003822600000000, 0.0007633400000000 ] - [ 0.0006680600000000, 0.0018183100000000, 0.0007148400000000 ] - [ 0.0000160400000000, 0.0003050700000000, 0.0002279100000000 ] - [ -0.0004320800000000, 0.0026211300000000, 0.0005015600000000 ] - [ 0.0002611600000000, -0.0008490400000000, 0.0004283300000000 ] - [ 0.0001023800000000, 0.0013651100000000, 0.0004223600000000 ] - [ 0.0019247900000000, 0.0014699900000000, -0.0003976000000000 ] - [ -0.0003544100000000, 0.0021702200000000, -0.0010737200000000 ] - [ -0.0004521400000000, 0.0005814400000000, 0.0006301700000000 ] - [ 0.0004297600000000, 0.0001843400000000, -0.0017011300000000 ] - [ -0.0005434600000000, -0.0000197400000000, -0.0002387600000000 ] - [ -0.0012626500000000, -0.0013884700000000, 0.0015185900000000 ] - [ -0.0005629700000000, -0.0014696300000000, 0.0000860600000000 ] - [ 0.0003179600000000, -0.0015879400000000, 0.0018812100000000 ] - [ -0.0003882300000000, 0.0018494800000000, -0.0006628400000000 ] - [ -0.0017100300000000, 0.0016246700000000, -0.0015733600000000 ] - [ 0.0020678000000000, 0.0047538000000000, 0.0019831800000000 ] - [ 0.0008203900000000, -0.0017541300000000, -0.0000953200000000 ] - [ 0.0007433800000000, -0.0023361900000000, 0.0005318300000000 ] - [ 0.0000562600000000, 0.0013041800000000, -0.0002133300000000 ] - [ 0.0007529400000000, 0.0014975300000000, -0.0006351200000000 ] - [ 0.0012111500000000, 0.0028114200000000, -0.0009829600000000 ] - [ 0.0018039600000000, -0.0050088200000000, -0.0033965500000000 ] - [ -0.0001777900000000, -0.0000221600000000, -0.0006785000000000 ] - [ -0.0007366800000000, 0.0013263700000000, 0.0007811200000000 ] - [ 0.0004252600000000, -0.0000423500000000, -0.0006006600000000 ] - [ 0.0005160400000000, 0.0009365300000000, 0.0000005000000000 ] - [ 0.0004161900000000, 0.0012442700000000, -0.0000877700000000 ] - [ -0.0003422000000000, 0.0016512000000000, -0.0006354200000000 ] - [ -0.0030790400000000, 0.0089595700000000, -0.0012334300000000 ] - [ -0.0155366000000000, 0.0031026600000000, 0.0003090100000000 ] - [ -0.0008426800000000, 0.0020263100000000, -0.0007307700000000 ] - [ 0.0007874900000000, 0.0017079300000000, -0.0002569300000000 ] - [ -0.0012790500000000, 0.0010084200000000, 0.0024694500000000 ]- atom: 43 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000400900000000, 0.0020467700000000, 0.0006932200000000 ] - [ -0.0001240800000000, 0.0022018800000000, 0.0018178300000000 ] - [ 0.0009716500000000, -0.0005881900000000, -0.0025507100000000 ] - [ -0.0031764500000000, -0.0018509300000000, -0.0020016800000000 ] - [ -0.0000208500000000, -0.0012639200000000, -0.0011964200000000 ] - [ -0.0001698800000000, -0.0018372500000000, -0.0021906400000000 ] - [ 0.0000465800000000, 0.0014495600000000, -0.0000425800000000 ] - [ -0.0000916900000000, 0.0022871700000000, 0.0010330300000000 ] - [ 0.0001110700000000, -0.0019625800000000, 0.0004946600000000 ] - [ -0.0000921100000000, 0.0005697500000000, 0.0001704500000000 ] - [ -0.0000381000000000, 0.0006170200000000, -0.0002654800000000 ] - [ -0.0000323000000000, 0.0010362800000000, 0.0002589000000000 ] - [ -0.0001922300000000, -0.0057979600000000, -0.0036126500000000 ] - [ 0.0003735100000000, -0.0025401400000000, 0.0003875100000000 ] - [ 0.0000381200000000, -0.0005178400000000, 0.0002079100000000 ] - [ -0.0001639200000000, 0.0008637400000000, -0.0003225600000000 ] - [ 0.0028499700000000, 0.0005346400000000, 0.0049018900000000 ] - [ 0.0000928000000000, 0.0036963600000000, 0.0003141800000000 ] - [ -0.0006873500000000, -0.0014774700000000, 0.0016333200000000 ] - [ -0.0003311800000000, 0.0040741100000000, -0.0024384000000000 ] - [ 0.0003710400000000, 0.0033693500000000, -0.0010747000000000 ] - [ -0.0015110000000000, -0.0175847100000000, -0.0008431900000000 ] - [ -0.0002074500000000, -0.0016622600000000, -0.0007965500000000 ] - [ 0.0003590400000000, 0.0010341400000000, -0.0003631200000000 ] - [ -0.0003556900000000, 0.0010327900000000, 0.0013986000000000 ] - [ -0.0005772700000000, 0.0008851000000000, -0.0005086900000000 ] - [ -0.0001601400000000, 0.0041850500000000, 0.0000493400000000 ] - [ 0.0003335900000000, 0.0027307400000000, -0.0028176900000000 ] - [ -0.0007637800000000, 0.0009370200000000, -0.0018290500000000 ] - [ 0.0001331700000000, 0.0000627600000000, 0.0003455400000000 ] - [ 0.0000031400000000, 0.0028161500000000, -0.0000374200000000 ] - [ 0.0009245100000000, -0.0058339100000000, 0.0003995100000000 ] - [ 0.0014679800000000, 0.0042887400000000, -0.0009810200000000 ] - [ 0.0001391700000000, -0.0026301500000000, 0.0012155300000000 ] - [ 0.0012792100000000, -0.0014164600000000, 0.0023591300000000 ] - [ 0.0002927400000000, 0.0009094500000000, -0.0006758900000000 ] - [ -0.0005622500000000, -0.0026678200000000, 0.0017725100000000 ] - [ 0.0004414500000000, 0.0016758700000000, -0.0002274100000000 ] - [ 0.0144386300000000, -0.0427628000000000, -0.0043998400000000 ] - [ -0.0044362500000000, 0.0060286400000000, 0.0016818000000000 ] - [ -0.0011460100000000, 0.0003398500000000, -0.0004554800000000 ] - [ -0.0001649800000000, 0.0018882900000000, 0.0001818400000000 ] - [ -0.0057438200000000, 0.0658433100000000, 0.0073233600000000 ] - [ -0.0040198200000000, -0.0020165400000000, 0.0024932500000000 ] - [ -0.0008234400000000, 0.0016379300000000, -0.0006928000000000 ] - [ 0.0017813500000000, 0.0102197500000000, -0.0012738800000000 ] - [ -0.0001668600000000, -0.0010184000000000, 0.0003558100000000 ] - [ -0.0012456900000000, -0.0014779900000000, -0.0036061800000000 ] - [ 0.0012933700000000, 0.0022203500000000, 0.0011245700000000 ] - [ 0.0006122000000000, -0.0017032000000000, 0.0001149100000000 ] - [ -0.0004530700000000, 0.0011578600000000, -0.0000533900000000 ] - [ 0.0002065800000000, -0.0018086300000000, 0.0030029500000000 ] - [ -0.0001552100000000, -0.0000786100000000, -0.0011809900000000 ] - [ 0.0007565800000000, -0.0009464300000000, 0.0020886900000000 ] - [ -0.0000562800000000, -0.0003598700000000, -0.0009578600000000 ] - [ -0.0006040600000000, -0.0032838100000000, 0.0008730300000000 ] - [ 0.0006279800000000, -0.0014025700000000, 0.0002523600000000 ] - [ -0.0000992900000000, -0.0005953900000000, -0.0006414500000000 ] - [ 0.0000546600000000, 0.0002093300000000, 0.0001456000000000 ] - [ -0.0173265800000000, 0.0007800500000000, -0.0002192100000000 ] - [ -0.0001011200000000, -0.0017322900000000, 0.0001453100000000 ] - [ -0.0018134700000000, 0.0052517300000000, -0.0026430200000000 ] - [ 0.0002411500000000, 0.0001034300000000, 0.0002061000000000 ] - [ -0.0001456000000000, -0.0015785000000000, -0.0003893400000000 ] - [ 0.0000634000000000, -0.0006035400000000, 0.0007339300000000 ] - [ 0.0009603200000000, -0.0028685900000000, -0.0008275300000000 ] - [ 0.0004734400000000, 0.0007952700000000, 0.0005728900000000 ] - [ -0.0000680100000000, -0.0019118000000000, -0.0001066400000000 ] - [ -0.0007431000000000, -0.0013324000000000, -0.0001451400000000 ] - [ -0.0003812200000000, -0.0022185800000000, 0.0000744900000000 ] - [ -0.0007345200000000, -0.0007405200000000, -0.0000853200000000 ] - [ -0.0003024900000000, -0.0002979800000000, 0.0011600100000000 ] - [ -0.0006260500000000, -0.0001384000000000, -0.0003058300000000 ] - [ 0.0019887600000000, 0.0013403900000000, -0.0025090300000000 ] - [ -0.0003965600000000, 0.0013619800000000, -0.0003560100000000 ] - [ -0.0003547700000000, 0.0021257800000000, -0.0015786700000000 ] - [ 0.0004250300000000, -0.0013042700000000, 0.0009846200000000 ] - [ 0.0018168500000000, -0.0015004000000000, 0.0010109800000000 ] - [ -0.0021163400000000, -0.0044390200000000, -0.0009998500000000 ] - [ -0.0000908600000000, 0.0018022900000000, -0.0009114800000000 ] - [ -0.0016872900000000, 0.0024397300000000, -0.0008056900000000 ] - [ -0.0000253900000000, -0.0007567000000000, -0.0001007600000000 ] - [ -0.0002269900000000, -0.0012555900000000, 0.0003114000000000 ] - [ -0.0010600900000000, -0.0026847100000000, 0.0015273000000000 ] - [ -0.0023100100000000, 0.0052739100000000, 0.0037308000000000 ] - [ 0.0003170800000000, -0.0000885000000000, 0.0012368100000000 ] - [ 0.0008072100000000, -0.0016121500000000, -0.0017320600000000 ] - [ 0.0007489400000000, -0.0000979500000000, 0.0000677600000000 ] - [ 0.0004152700000000, -0.0008303900000000, 0.0002707300000000 ] - [ 0.0005143100000000, -0.0013481500000000, -0.0001824000000000 ] - [ -0.0003932300000000, -0.0016073500000000, -0.0003690800000000 ] - [ 0.0019643200000000, -0.0089307300000000, 0.0007017700000000 ] - [ 0.0163511800000000, -0.0029727000000000, 0.0007206400000000 ] - [ 0.0009311900000000, -0.0017167500000000, 0.0016899700000000 ] - [ 0.0001421300000000, -0.0016060600000000, -0.0000112200000000 ] - [ 0.0011556000000000, -0.0008644600000000, -0.0019207400000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001475000000000, -0.0001455400000000, 0.0005506200000000 ] - [ -0.0001816400000000, -0.0007889900000000, 0.0005414200000000 ] - [ 0.0014449200000000, 0.0027390500000000, 0.0004978400000000 ] - [ -0.0001619100000000, 0.0002840500000000, 0.0046992300000000 ] - [ -0.0000765200000000, 0.0010970600000000, -0.0029629200000000 ] - [ -0.0008222300000000, 0.0012079000000000, -0.0013398600000000 ] - [ 0.0000291900000000, 0.0000766900000000, -0.0004944800000000 ] - [ 0.0000292400000000, -0.0002909800000000, -0.0002554000000000 ] - [ -0.0012556200000000, -0.0010148000000000, -0.0055611200000000 ] - [ -0.0000775900000000, -0.0000197900000000, 0.0001124000000000 ] - [ -0.0000789500000000, 0.0000264500000000, -0.0002191600000000 ] - [ -0.0000412100000000, 0.0000223400000000, 0.0003255500000000 ] - [ -0.0003517200000000, 0.0034176800000000, 0.0104672400000000 ] - [ 0.0002454800000000, -0.0001207300000000, 0.0012580800000000 ] - [ 0.0001371400000000, 0.0001767100000000, -0.0005617400000000 ] - [ -0.0000525600000000, 0.0000719900000000, -0.0002427400000000 ] - [ -0.0018822100000000, -0.0023054600000000, 0.0004459600000000 ] - [ -0.0000652700000000, 0.0004545500000000, 0.0005594300000000 ] - [ 0.0035829500000000, -0.0056003400000000, -0.0041196300000000 ] - [ -0.0002140300000000, 0.0004579300000000, -0.0000314900000000 ] - [ 0.0002103500000000, 0.0009200000000000, -0.0002366400000000 ] - [ 0.0009871900000000, 0.0009539100000000, 0.0101973400000000 ] - [ -0.0001611200000000, -0.0001539100000000, -0.0025648400000000 ] - [ 0.0005353200000000, -0.0008772500000000, -0.0008464700000000 ] - [ 0.0003596900000000, -0.0017635400000000, -0.0000119600000000 ] - [ -0.0007170800000000, -0.0002465200000000, -0.0017759700000000 ] - [ -0.0000153600000000, 0.0007541800000000, 0.0002721800000000 ] - [ 0.0003033100000000, 0.0014398700000000, -0.0004676400000000 ] - [ -0.0002213400000000, 0.0001621400000000, -0.0004008900000000 ] - [ 0.0002243700000000, 0.0004239800000000, -0.0008163400000000 ] - [ 0.0001355000000000, 0.0008992800000000, 0.0002476700000000 ] - [ 0.0029046800000000, -0.0042457500000000, -0.0022437000000000 ] - [ -0.0003604400000000, -0.0009176900000000, 0.0027621900000000 ] - [ -0.0003358000000000, 0.0002643000000000, -0.0046192600000000 ] - [ 0.0008619800000000, -0.0020230800000000, 0.0004708900000000 ] - [ 0.0000785500000000, -0.0009727900000000, -0.0004020000000000 ] - [ -0.0006931400000000, 0.0000372000000000, 0.0001503000000000 ] - [ 0.0001391800000000, -0.0005019300000000, -0.0002170800000000 ] - [ -0.0558532200000000, 0.0043524400000000, 0.0565727700000000 ] - [ 0.0004135400000000, 0.0013002300000000, 0.0025318400000000 ] - [ -0.0017982000000000, 0.0012323900000000, 0.0000338200000000 ] - [ -0.0001392000000000, 0.0012381400000000, 0.0018651800000000 ] - [ 0.0735779000000000, -0.0078130500000000, -0.0770561200000000 ] - [ -0.0007831100000000, -0.0006768400000000, -0.0003064200000000 ] - [ 0.0001139400000000, -0.0007260400000000, 0.0026471300000000 ] - [ -0.0266388100000000, 0.0045370900000000, 0.0162211700000000 ] - [ -0.0002913200000000, 0.0003676000000000, 0.0008617200000000 ] - [ -0.0002472700000000, -0.0000975700000000, -0.0021715100000000 ] - [ 0.0009264200000000, -0.0009758900000000, 0.0015427800000000 ] - [ 0.0005027400000000, -0.0000319300000000, 0.0000317400000000 ] - [ -0.0004529300000000, -0.0001350200000000, 0.0022505400000000 ] - [ 0.0004721500000000, -0.0008524100000000, 0.0004248300000000 ] - [ -0.0001698000000000, 0.0004146700000000, -0.0001790400000000 ] - [ 0.0005185300000000, -0.0002009500000000, 0.0005103900000000 ] - [ -0.0000249800000000, 0.0003222100000000, 0.0002445800000000 ] - [ -0.0003268500000000, 0.0003629500000000, -0.0000654700000000 ] - [ 0.0002582500000000, -0.0000513300000000, 0.0000911900000000 ] - [ -0.0000197000000000, 0.0001271500000000, 0.0008484000000000 ] - [ -0.0000543700000000, -0.0001332500000000, -0.0000102000000000 ] - [ 0.0027777500000000, 0.0007752300000000, -0.0083478400000000 ] - [ 0.0000569000000000, -0.0002837700000000, -0.0003510700000000 ] - [ 0.0020408000000000, 0.0010644200000000, -0.0024718100000000 ] - [ 0.0003957100000000, 0.0011156800000000, 0.0019919700000000 ] - [ 0.0002182400000000, 0.0000538900000000, 0.0001562500000000 ] - [ 0.0001064400000000, -0.0002527300000000, 0.0008850500000000 ] - [ 0.0003102300000000, -0.0002302300000000, -0.0004209200000000 ] - [ 0.0005483700000000, -0.0000628700000000, 0.0018910600000000 ] - [ -0.0000051300000000, -0.0003448100000000, -0.0000655800000000 ] - [ 0.0008701500000000, 0.0003396000000000, -0.0012350800000000 ] - [ -0.0005009200000000, -0.0004814800000000, -0.0004680000000000 ] - [ -0.0006438000000000, 0.0006325600000000, 0.0002162600000000 ] - [ -0.0001684500000000, -0.0005744200000000, 0.0003866200000000 ] - [ -0.0006156000000000, -0.0001094200000000, 0.0001356000000000 ] - [ -0.0008583200000000, 0.0020524600000000, -0.0004794300000000 ] - [ -0.0018840500000000, -0.0002724500000000, 0.0002824000000000 ] - [ 0.0019070800000000, 0.0010535500000000, 0.0038295300000000 ] - [ 0.0000949700000000, 0.0002195800000000, 0.0004405100000000 ] - [ 0.0001381800000000, -0.0005422400000000, -0.0003455400000000 ] - [ 0.0007828800000000, 0.0025694900000000, -0.0005800500000000 ] - [ 0.0006566400000000, 0.0011338100000000, -0.0000046700000000 ] - [ -0.0017037200000000, 0.0007231300000000, -0.0001496700000000 ] - [ -0.0000934500000000, 0.0003198200000000, 0.0001222000000000 ] - [ 0.0002799500000000, 0.0001418500000000, 0.0000853900000000 ] - [ -0.0002176200000000, -0.0009831200000000, -0.0007008100000000 ] - [ -0.0069435300000000, -0.0002884000000000, 0.0043435600000000 ] - [ 0.0004872700000000, -0.0005280700000000, 0.0015410600000000 ] - [ 0.0001343800000000, 0.0000298000000000, -0.0013631500000000 ] - [ 0.0006944200000000, 0.0008246600000000, 0.0012951000000000 ] - [ 0.0004822900000000, 0.0001869900000000, 0.0002438700000000 ] - [ 0.0004676500000000, -0.0000992900000000, -0.0001608200000000 ] - [ -0.0003462400000000, -0.0002251400000000, -0.0004277300000000 ] - [ 0.0000585300000000, -0.0006967200000000, -0.0026464100000000 ] - [ 0.0055320200000000, -0.0040117400000000, -0.0063251400000000 ] - [ 0.0000689200000000, -0.0002747700000000, 0.0002578800000000 ] - [ 0.0004321600000000, -0.0000700600000000, -0.0000837900000000 ] - [ -0.0001355600000000, 0.0006364700000000, -0.0015331100000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001480700000000, -0.0001728800000000, -0.0007544800000000 ] - [ 0.0001741800000000, 0.0004751100000000, -0.0003483600000000 ] - [ -0.0014410900000000, -0.0030532100000000, -0.0003214300000000 ] - [ 0.0001546000000000, -0.0005955500000000, -0.0048956200000000 ] - [ 0.0000874400000000, -0.0007710700000000, 0.0027579100000000 ] - [ 0.0008184300000000, -0.0008858100000000, 0.0015588600000000 ] - [ -0.0000331200000000, 0.0002375200000000, 0.0002962900000000 ] - [ -0.0000357500000000, 0.0006038400000000, 0.0004571000000000 ] - [ 0.0013878400000000, 0.0010093100000000, 0.0051526000000000 ] - [ -0.0000521100000000, 0.0000352500000000, 0.0003234700000000 ] - [ -0.0000497700000000, -0.0000395800000000, -0.0002165500000000 ] - [ -0.0000898100000000, -0.0000370400000000, 0.0001100600000000 ] - [ 0.0004141000000000, -0.0030088500000000, -0.0102290500000000 ] - [ -0.0001021600000000, 0.0001044800000000, -0.0008229400000000 ] - [ -0.0000085200000000, -0.0001631800000000, 0.0009972900000000 ] - [ -0.0000753700000000, -0.0000585700000000, -0.0001912200000000 ] - [ 0.0016380000000000, 0.0014067600000000, -0.0002279800000000 ] - [ 0.0003089400000000, 0.0004592000000000, -0.0007285400000000 ] - [ -0.0038295100000000, 0.0065305200000000, 0.0042878400000000 ] - [ 0.0004487700000000, -0.0013713900000000, 0.0002130700000000 ] - [ 0.0000273900000000, -0.0000098500000000, 0.0004041600000000 ] - [ -0.0011984300000000, 0.0000418500000000, -0.0103641300000000 ] - [ -0.0000749100000000, -0.0007694200000000, 0.0023951900000000 ] - [ -0.0002967100000000, -0.0000301500000000, 0.0006779700000000 ] - [ 0.0000902500000000, 0.0024928200000000, -0.0000433600000000 ] - [ 0.0002731500000000, 0.0009909800000000, 0.0018358000000000 ] - [ 0.0002120200000000, 0.0008036100000000, -0.0003912900000000 ] - [ -0.0007391500000000, -0.0007046000000000, 0.0004230100000000 ] - [ -0.0002188600000000, -0.0009028400000000, 0.0003382000000000 ] - [ 0.0002162700000000, 0.0003060300000000, 0.0008755200000000 ] - [ 0.0000609000000000, 0.0006601500000000, -0.0001319100000000 ] - [ -0.0030785700000000, 0.0026763700000000, 0.0023580300000000 ] - [ -0.0000889000000000, 0.0001868100000000, -0.0027059900000000 ] - [ 0.0001332700000000, -0.0018258400000000, 0.0044937300000000 ] - [ -0.0004168300000000, 0.0012924700000000, -0.0005319600000000 ] - [ 0.0001172900000000, -0.0005843600000000, 0.0002881100000000 ] - [ 0.0005131400000000, 0.0015249500000000, -0.0000467700000000 ] - [ 0.0000572700000000, -0.0010584900000000, 0.0003366500000000 ] - [ 0.0557639200000000, -0.0028009300000000, -0.0560387100000000 ] - [ 0.0000130800000000, -0.0021076700000000, -0.0024921600000000 ] - [ 0.0006223300000000, -0.0010840800000000, 0.0005116100000000 ] - [ 0.0001013200000000, -0.0006897400000000, -0.0021781200000000 ] - [ -0.0747157300000000, 0.0072338400000000, 0.0761613500000000 ] - [ 0.0007138000000000, 0.0003958700000000, -0.0006700200000000 ] - [ -0.0006315400000000, 0.0009614700000000, -0.0029708500000000 ] - [ 0.0269542800000000, -0.0051372100000000, -0.0161195000000000 ] - [ -0.0004437000000000, -0.0004153400000000, 0.0001438400000000 ] - [ 0.0001152900000000, 0.0002078000000000, 0.0016271900000000 ] - [ -0.0014613300000000, 0.0007437500000000, -0.0012233500000000 ] - [ 0.0004314600000000, -0.0000722200000000, 0.0002403800000000 ] - [ -0.0004804000000000, 0.0002418700000000, -0.0019780500000000 ] - [ 0.0007026200000000, 0.0006973500000000, 0.0001091400000000 ] - [ 0.0002474400000000, -0.0001296200000000, -0.0007863800000000 ] - [ 0.0006591500000000, 0.0003564700000000, 0.0000352400000000 ] - [ -0.0001089500000000, -0.0004336000000000, -0.0007934200000000 ] - [ -0.0004068200000000, -0.0003189700000000, 0.0010713500000000 ] - [ 0.0002628400000000, -0.0001884200000000, 0.0002336600000000 ] - [ -0.0001108200000000, -0.0002430800000000, -0.0003059600000000 ] - [ -0.0000258500000000, 0.0004251000000000, -0.0009527700000000 ] - [ -0.0034012700000000, -0.0010470500000000, 0.0080235000000000 ] - [ -0.0000239300000000, -0.0002617200000000, 0.0000383100000000 ] - [ -0.0020747500000000, -0.0016129000000000, 0.0021748200000000 ] - [ -0.0004722900000000, -0.0014108200000000, -0.0010273200000000 ] - [ 0.0003029100000000, 0.0001857300000000, 0.0001654100000000 ] - [ -0.0000273300000000, -0.0000356500000000, 0.0000821500000000 ] - [ 0.0002117700000000, -0.0000056700000000, 0.0000997300000000 ] - [ 0.0001897200000000, 0.0000269100000000, -0.0008811700000000 ] - [ 0.0000395000000000, -0.0001998400000000, 0.0003825700000000 ] - [ 0.0003081200000000, -0.0001952000000000, 0.0006924700000000 ] - [ -0.0002356900000000, 0.0004405000000000, -0.0005391500000000 ] - [ -0.0005411700000000, -0.0007849200000000, 0.0003245000000000 ] - [ 0.0003003000000000, 0.0004568300000000, -0.0009401800000000 ] - [ -0.0005600700000000, -0.0000391300000000, -0.0006775000000000 ] - [ 0.0015836400000000, -0.0020862500000000, -0.0005258400000000 ] - [ 0.0009510900000000, 0.0001693800000000, -0.0005491500000000 ] - [ -0.0019165700000000, -0.0004951000000000, -0.0035041900000000 ] - [ -0.0000619200000000, 0.0003269400000000, -0.0001288400000000 ] - [ -0.0000044200000000, 0.0006560200000000, -0.0001973400000000 ] - [ -0.0008536600000000, -0.0022801900000000, 0.0015355700000000 ] - [ 0.0000722200000000, -0.0010950800000000, -0.0009992400000000 ] - [ 0.0007521300000000, -0.0006142700000000, -0.0001321100000000 ] - [ 0.0001273600000000, 0.0002252000000000, -0.0004382800000000 ] - [ 0.0002413200000000, 0.0000967600000000, -0.0004080600000000 ] - [ 0.0003531700000000, 0.0010974800000000, 0.0012525400000000 ] - [ 0.0063664200000000, 0.0005153900000000, -0.0040020500000000 ] - [ -0.0003523600000000, 0.0004067500000000, -0.0009956600000000 ] - [ -0.0000577500000000, -0.0003155400000000, 0.0003972100000000 ] - [ 0.0004846200000000, -0.0009817800000000, -0.0018429300000000 ] - [ 0.0004529800000000, -0.0000831200000000, 0.0000275700000000 ] - [ 0.0004673700000000, -0.0000048900000000, -0.0001090500000000 ] - [ -0.0003894900000000, 0.0002694300000000, -0.0005759000000000 ] - [ -0.0012250400000000, 0.0008712800000000, 0.0020967300000000 ] - [ -0.0048805200000000, 0.0041245300000000, 0.0073165200000000 ] - [ 0.0000104000000000, 0.0005797100000000, 0.0006991000000000 ] - [ 0.0005034100000000, 0.0001756600000000, -0.0001877800000000 ] - [ 0.0000017800000000, -0.0005133600000000, 0.0020993600000000 ]- atom: 44 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0047885600000000, -0.0012848300000000, -0.0021947500000000 ] - [ -0.0011900800000000, 0.0003153200000000, 0.0005905300000000 ] - [ 0.0000955900000000, -0.0000149600000000, 0.0000857200000000 ] - [ 0.0000662500000000, -0.0011535600000000, 0.0001739200000000 ] - [ 0.0001974800000000, -0.0008246100000000, -0.0034615800000000 ] - [ -0.0041418500000000, 0.0031522500000000, 0.0069079100000000 ] - [ 0.0001179000000000, 0.0000988700000000, -0.0001828300000000 ] - [ -0.0001936300000000, 0.0003117700000000, 0.0000390900000000 ] - [ -0.0003459500000000, -0.0000958200000000, 0.0000510900000000 ] - [ -0.0000237900000000, 0.0002402200000000, -0.0000536800000000 ] - [ -0.0001714700000000, -0.0001920000000000, -0.0003355100000000 ] - [ -0.0000121300000000, 0.0001428400000000, 0.0003793300000000 ] - [ -0.0006038100000000, -0.0005382500000000, -0.0005228800000000 ] - [ 0.0028565600000000, 0.0007473200000000, -0.0003609700000000 ] - [ 0.0003706400000000, 0.0001884600000000, 0.0003680900000000 ] - [ -0.0001598300000000, -0.0011565800000000, 0.0002731900000000 ] - [ -0.0004640300000000, 0.0005490600000000, -0.0001242600000000 ] - [ 0.0004186000000000, -0.0000859600000000, 0.0002049600000000 ] - [ -0.0002507800000000, 0.0010404300000000, -0.0005259200000000 ] - [ -0.0088373400000000, 0.0035112300000000, 0.0013311000000000 ] - [ 0.0000378700000000, 0.0002965700000000, 0.0000351400000000 ] - [ 0.0100179000000000, -0.0045454900000000, 0.0025511600000000 ] - [ -0.0003959200000000, -0.0009534700000000, -0.0001384800000000 ] - [ 0.0006791100000000, -0.0011947000000000, 0.0000796200000000 ] - [ 0.0006840600000000, -0.0001907400000000, -0.0001368500000000 ] - [ -0.0016430400000000, 0.0001678800000000, -0.0004231100000000 ] - [ -0.0010766700000000, 0.0008277200000000, -0.0000734400000000 ] - [ 0.0731178000000000, -0.0461636700000000, 0.0619865600000000 ] - [ -0.0000529300000000, -0.0007370200000000, -0.0000092300000000 ] - [ 0.0000094700000000, 0.0006362100000000, 0.0000450100000000 ] - [ 0.0008516300000000, 0.0001127200000000, -0.0000279400000000 ] - [ 0.0057738800000000, -0.0037983700000000, -0.0006744000000000 ] - [ -0.0005230900000000, -0.0005051800000000, 0.0000244900000000 ] - [ -0.0015301400000000, 0.0002176500000000, 0.0001578200000000 ] - [ 0.0030015900000000, -0.0004524000000000, 0.0021433900000000 ] - [ -0.0002986000000000, -0.0008218700000000, -0.0004214300000000 ] - [ 0.0010097400000000, 0.0004835700000000, 0.0017775900000000 ] - [ 0.0008857300000000, -0.0000773300000000, 0.0001442000000000 ] - [ -0.0056807600000000, 0.0045286700000000, -0.0007148000000000 ] - [ -0.0095962400000000, -0.0007535000000000, -0.0036410700000000 ] - [ -0.0020840500000000, -0.0001165600000000, 0.0006212900000000 ] - [ -0.0010459900000000, 0.0010965900000000, 0.0005616100000000 ] - [ 0.0056624300000000, 0.0039352200000000, -0.0006139300000000 ] - [ -0.1075525100000000, 0.0502760500000000, -0.0788189500000000 ] - [ 0.0004794700000000, -0.0010721500000000, -0.0018091800000000 ] - [ 0.0011129300000000, -0.0010455600000000, 0.0001320300000000 ] - [ -0.0000363300000000, 0.0000849200000000, 0.0005953800000000 ] - [ -0.0008936900000000, -0.0019019600000000, -0.0052886200000000 ] - [ -0.0002060400000000, 0.0002779200000000, -0.0003735900000000 ] - [ 0.0010743800000000, 0.0007211300000000, 0.0000387600000000 ] - [ 0.0004665200000000, 0.0001484500000000, 0.0001205500000000 ] - [ 0.0262212900000000, -0.0139324100000000, 0.0200563900000000 ] - [ -0.0007925400000000, -0.0002502500000000, -0.0012350200000000 ] - [ 0.0005295900000000, 0.0003049800000000, 0.0002275000000000 ] - [ -0.0001396400000000, 0.0001318500000000, -0.0002022300000000 ] - [ -0.0001267800000000, 0.0000935400000000, 0.0004339200000000 ] - [ -0.0006290200000000, 0.0005162800000000, 0.0014607800000000 ] - [ 0.0000002300000000, -0.0002364100000000, 0.0002528100000000 ] - [ -0.0001721900000000, 0.0002823600000000, -0.0004398700000000 ] - [ 0.0011328600000000, -0.0008599300000000, 0.0000973600000000 ] - [ -0.0004692300000000, 0.0003645600000000, -0.0002227700000000 ] - [ -0.0031062300000000, 0.0021668100000000, -0.0026217500000000 ] - [ 0.0007316100000000, -0.0001481600000000, 0.0006510700000000 ] - [ 0.0000198000000000, -0.0000414500000000, -0.0000351700000000 ] - [ 0.0000915600000000, -0.0001896300000000, 0.0004719800000000 ] - [ 0.0012391600000000, -0.0006302300000000, -0.0009337700000000 ] - [ 0.0004988700000000, -0.0004993200000000, 0.0003926400000000 ] - [ 0.0003415700000000, -0.0002962500000000, 0.0001630400000000 ] - [ 0.0007251200000000, 0.0000583700000000, -0.0002154800000000 ] - [ -0.0073018600000000, 0.0011913400000000, -0.0004828400000000 ] - [ -0.0010150500000000, -0.0001232400000000, 0.0002540500000000 ] - [ -0.0081059400000000, 0.0009648900000000, -0.0057333100000000 ] - [ -0.0003448200000000, -0.0000582200000000, -0.0002547500000000 ] - [ -0.0004412400000000, 0.0013761300000000, -0.0004919600000000 ] - [ -0.0015890800000000, -0.0003288000000000, -0.0005717600000000 ] - [ 0.0007360200000000, -0.0006297000000000, 0.0001147300000000 ] - [ 0.0008663800000000, -0.0002259000000000, 0.0008024400000000 ] - [ -0.0001065200000000, 0.0002788400000000, -0.0003016200000000 ] - [ 0.0003119000000000, 0.0002606700000000, 0.0005515600000000 ] - [ -0.0002131100000000, 0.0001579300000000, -0.0008796900000000 ] - [ -0.0026671300000000, -0.0020428100000000, -0.0009546000000000 ] - [ -0.0004382400000000, 0.0003625500000000, 0.0001967400000000 ] - [ 0.0003290900000000, 0.0000987500000000, -0.0000292900000000 ] - [ 0.0002756800000000, 0.0001959500000000, 0.0002531500000000 ] - [ -0.0005080600000000, 0.0068863800000000, 0.0046958200000000 ] - [ 0.0030708100000000, 0.0008690700000000, 0.0010388400000000 ] - [ -0.0001133200000000, 0.0001108000000000, -0.0005576900000000 ] - [ 0.0013236900000000, 0.0004547500000000, -0.0008727200000000 ] - [ 0.0007765300000000, 0.0002474900000000, 0.0003448500000000 ] - [ 0.0001170300000000, -0.0000281000000000, -0.0000681900000000 ] - [ -0.0004246400000000, 0.0004549500000000, -0.0004278800000000 ] - [ 0.0067926900000000, -0.0024743300000000, -0.0005624800000000 ] - [ 0.0057993400000000, -0.0024516700000000, 0.0027685200000000 ] - [ 0.0099611600000000, 0.0037159200000000, 0.0007148700000000 ] - [ -0.0002155000000000, -0.0008353400000000, -0.0001057800000000 ] - [ 0.0022627600000000, 0.0003045300000000, 0.0017654100000000 ]- atom: 44 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0048184700000000, 0.0009418200000000, 0.0019356200000000 ] - [ 0.0011896200000000, -0.0006221400000000, -0.0003809800000000 ] - [ -0.0000939500000000, -0.0003074900000000, 0.0001163000000000 ] - [ -0.0000561000000000, 0.0008262800000000, -0.0003713600000000 ] - [ -0.0001636600000000, 0.0011456300000000, 0.0032579400000000 ] - [ 0.0040320300000000, -0.0028076600000000, -0.0066827100000000 ] - [ -0.0001277700000000, 0.0002051600000000, -0.0000118800000000 ] - [ 0.0001913600000000, -0.0000008900000000, 0.0001591800000000 ] - [ 0.0004763200000000, 0.0000808000000000, -0.0004812300000000 ] - [ -0.0001008300000000, -0.0002241900000000, 0.0004900400000000 ] - [ 0.0000396500000000, 0.0001768500000000, -0.0000998200000000 ] - [ -0.0001139200000000, -0.0001597200000000, 0.0000549300000000 ] - [ 0.0007356100000000, 0.0005489900000000, 0.0000819400000000 ] - [ -0.0027553600000000, -0.0006757400000000, 0.0007581700000000 ] - [ -0.0002452300000000, -0.0001737800000000, 0.0000685600000000 ] - [ 0.0000129600000000, 0.0011727000000000, -0.0007107100000000 ] - [ 0.0002143200000000, -0.0014725100000000, 0.0002887300000000 ] - [ -0.0001846800000000, 0.0009808600000000, -0.0003851400000000 ] - [ -0.0000007500000000, -0.0001152500000000, 0.0007084700000000 ] - [ 0.0090742800000000, -0.0043795000000000, -0.0011640100000000 ] - [ 0.0002032100000000, 0.0006108600000000, 0.0001371800000000 ] - [ -0.0092548100000000, 0.0057748300000000, -0.0030939200000000 ] - [ 0.0001583100000000, 0.0000359100000000, -0.0000291300000000 ] - [ -0.0004592100000000, 0.0002614500000000, -0.0002043600000000 ] - [ -0.0002379800000000, 0.0009222800000000, 0.0000785800000000 ] - [ 0.0011884800000000, 0.0005793500000000, 0.0004699500000000 ] - [ 0.0012573900000000, 0.0007381700000000, -0.0000420900000000 ] - [ -0.0738843600000000, 0.0460423000000000, -0.0608332900000000 ] - [ -0.0003891900000000, -0.0000082000000000, -0.0000471400000000 ] - [ 0.0004335000000000, 0.0000954800000000, 0.0000136600000000 ] - [ -0.0006478700000000, 0.0014368900000000, 0.0001439900000000 ] - [ -0.0059583400000000, 0.0022487800000000, 0.0007945800000000 ] - [ 0.0000766100000000, -0.0002401900000000, 0.0000336200000000 ] - [ 0.0013383800000000, -0.0017845300000000, -0.0002781500000000 ] - [ -0.0025525200000000, -0.0002752000000000, -0.0021896500000000 ] - [ 0.0004828500000000, -0.0007329900000000, 0.0002976800000000 ] - [ -0.0012078500000000, 0.0010791400000000, -0.0016480400000000 ] - [ -0.0006263900000000, -0.0015565100000000, 0.0000062900000000 ] - [ 0.0054558800000000, -0.0029840800000000, 0.0006156700000000 ] - [ 0.0100505000000000, 0.0000307700000000, 0.0037245900000000 ] - [ 0.0009092300000000, 0.0002585200000000, -0.0000840000000000 ] - [ 0.0010093100000000, -0.0005512800000000, -0.0008761900000000 ] - [ -0.0065490500000000, -0.0039719200000000, 0.0008836800000000 ] - [ 0.1067528600000000, -0.0501331300000000, 0.0769230000000000 ] - [ -0.0010023200000000, 0.0013185600000000, 0.0014990400000000 ] - [ -0.0011388500000000, 0.0005000100000000, 0.0001706000000000 ] - [ -0.0006959300000000, -0.0001337800000000, 0.0004108600000000 ] - [ 0.0007377400000000, 0.0019952400000000, 0.0047194900000000 ] - [ -0.0003157000000000, -0.0005159200000000, 0.0006918000000000 ] - [ -0.0001295800000000, -0.0008225000000000, 0.0002317900000000 ] - [ -0.0014042800000000, -0.0000431900000000, 0.0001496700000000 ] - [ -0.0246601100000000, 0.0135417800000000, -0.0191582500000000 ] - [ 0.0008612100000000, 0.0005342100000000, 0.0002541400000000 ] - [ 0.0006452100000000, -0.0001489200000000, 0.0003143600000000 ] - [ 0.0000046000000000, -0.0002439500000000, -0.0003463900000000 ] - [ -0.0006069600000000, -0.0000488200000000, 0.0005712600000000 ] - [ 0.0011410100000000, -0.0007478800000000, -0.0011435700000000 ] - [ -0.0001322000000000, 0.0001244100000000, 0.0002951100000000 ] - [ 0.0000921500000000, 0.0000099700000000, -0.0005275700000000 ] - [ -0.0016403600000000, 0.0006330000000000, -0.0004176600000000 ] - [ 0.0004999000000000, -0.0009046500000000, -0.0000912400000000 ] - [ 0.0030489000000000, -0.0026941500000000, 0.0022900100000000 ] - [ -0.0008103000000000, -0.0001441700000000, 0.0003138600000000 ] - [ 0.0005053700000000, 0.0003177000000000, 0.0003612100000000 ] - [ -0.0000125100000000, -0.0000964400000000, 0.0004934500000000 ] - [ -0.0007172300000000, 0.0003761900000000, 0.0006012900000000 ] - [ 0.0002351300000000, 0.0004614500000000, 0.0006123100000000 ] - [ -0.0003053000000000, -0.0002509700000000, 0.0001522500000000 ] - [ 0.0004551900000000, 0.0001000500000000, -0.0003265700000000 ] - [ 0.0064953400000000, -0.0010415200000000, -0.0006215400000000 ] - [ -0.0001607800000000, -0.0000237100000000, 0.0002890200000000 ] - [ 0.0082235200000000, -0.0010205600000000, 0.0050056200000000 ] - [ -0.0008329100000000, -0.0000929600000000, -0.0002882000000000 ] - [ 0.0011734400000000, -0.0014157600000000, -0.0005112500000000 ] - [ 0.0006542700000000, 0.0002221500000000, 0.0002958900000000 ] - [ -0.0007692100000000, 0.0011823900000000, 0.0002034700000000 ] - [ -0.0008266000000000, 0.0007616300000000, -0.0004769900000000 ] - [ 0.0002383700000000, -0.0001573500000000, -0.0002451300000000 ] - [ -0.0003898600000000, 0.0000341600000000, 0.0004151200000000 ] - [ 0.0009446000000000, -0.0001227600000000, -0.0001295800000000 ] - [ 0.0017393500000000, 0.0021406500000000, 0.0006815200000000 ] - [ 0.0004616500000000, 0.0001992400000000, -0.0005330900000000 ] - [ 0.0001921400000000, 0.0001411900000000, -0.0002925300000000 ] - [ -0.0001434800000000, -0.0000766500000000, 0.0002931800000000 ] - [ -0.0000436400000000, -0.0066175600000000, -0.0043338000000000 ] - [ -0.0029349500000000, -0.0009852200000000, -0.0004796500000000 ] - [ 0.0001886700000000, -0.0003949000000000, -0.0004071100000000 ] - [ -0.0001281300000000, -0.0006193500000000, 0.0003311600000000 ] - [ 0.0001697200000000, -0.0001383800000000, -0.0000716000000000 ] - [ 0.0008093600000000, -0.0000753400000000, -0.0002026900000000 ] - [ -0.0003118900000000, -0.0004040500000000, -0.0005766400000000 ] - [ -0.0079520300000000, 0.0026038600000000, 0.0000172100000000 ] - [ -0.0050872700000000, 0.0025115400000000, -0.0017764100000000 ] - [ -0.0099473100000000, -0.0034805800000000, 0.0002641500000000 ] - [ 0.0011141400000000, 0.0009378500000000, -0.0001650600000000 ] - [ -0.0023857000000000, -0.0002021400000000, -0.0012348400000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004905700000000, 0.0049989900000000, -0.0042655100000000 ] - [ 0.0001784400000000, 0.0006805100000000, 0.0000927600000000 ] - [ 0.0000833800000000, -0.0014289600000000, 0.0005497600000000 ] - [ -0.0003718700000000, -0.0023915800000000, 0.0003093000000000 ] - [ -0.0000795900000000, 0.0035880100000000, -0.0007104700000000 ] - [ 0.0022084500000000, 0.0046912300000000, -0.0032384900000000 ] - [ -0.0004298100000000, -0.0018666800000000, 0.0004484000000000 ] - [ 0.0003214000000000, -0.0015032300000000, 0.0002088100000000 ] - [ -0.0000723800000000, 0.0003176400000000, 0.0001640100000000 ] - [ 0.0003746800000000, 0.0000815100000000, 0.0006284500000000 ] - [ -0.0002988700000000, -0.0004986400000000, -0.0003630400000000 ] - [ 0.0003373800000000, -0.0007330800000000, -0.0000898100000000 ] - [ -0.0005153700000000, -0.0007241100000000, -0.0003755700000000 ] - [ 0.0002152900000000, 0.0036292500000000, -0.0000778800000000 ] - [ 0.0002006200000000, -0.0002353700000000, -0.0001175200000000 ] - [ -0.0020179600000000, -0.0009134000000000, 0.0001267000000000 ] - [ 0.0011217000000000, -0.0038402600000000, -0.0000733500000000 ] - [ -0.0002860700000000, -0.0034390000000000, -0.0009702800000000 ] - [ -0.0000915400000000, 0.0031881300000000, 0.0007943400000000 ] - [ 0.0029202900000000, 0.0000937200000000, -0.0007375800000000 ] - [ 0.0001379100000000, -0.0012631000000000, 0.0001045400000000 ] - [ -0.0043197100000000, 0.0136666500000000, -0.0008380000000000 ] - [ -0.0006517100000000, -0.0025265100000000, -0.0003641700000000 ] - [ -0.0013118300000000, 0.0012411300000000, 0.0019482000000000 ] - [ 0.0004555800000000, -0.0028249500000000, -0.0001877900000000 ] - [ -0.0002928300000000, 0.0014471700000000, 0.0003037000000000 ] - [ -0.0012593900000000, -0.0002307400000000, -0.0004810900000000 ] - [ -0.0419144300000000, 0.1018437100000000, -0.0845318800000000 ] - [ 0.0000425300000000, -0.0020455300000000, 0.0000036000000000 ] - [ 0.0002253100000000, -0.0007305100000000, -0.0000495500000000 ] - [ 0.0010621300000000, -0.0008394200000000, -0.0005411800000000 ] - [ -0.0005166100000000, -0.0066265500000000, -0.0034973900000000 ] - [ -0.0003360700000000, -0.0021274700000000, 0.0001228900000000 ] - [ -0.0000660500000000, -0.0011319900000000, -0.0008296800000000 ] - [ 0.0005262900000000, 0.0021321100000000, 0.0004223600000000 ] - [ -0.0005505000000000, -0.0008005900000000, 0.0006553700000000 ] - [ 0.0000905800000000, 0.0012581300000000, 0.0051387000000000 ] - [ 0.0063375700000000, -0.0112685400000000, 0.0055688700000000 ] - [ -0.0008017500000000, 0.0004978900000000, 0.0014564800000000 ] - [ -0.0009241600000000, 0.0047775200000000, -0.0005914600000000 ] - [ -0.0006026500000000, -0.0018146300000000, 0.0004126200000000 ] - [ 0.0004776800000000, 0.0012772200000000, 0.0020392800000000 ] - [ 0.0010325800000000, 0.0017990800000000, -0.0003987200000000 ] - [ 0.0493676500000000, -0.1439041200000000, 0.1116020600000000 ] - [ -0.0004029800000000, -0.0000804800000000, 0.0006638100000000 ] - [ 0.0003656100000000, -0.0007167500000000, -0.0009842100000000 ] - [ -0.0003027800000000, -0.0006461600000000, 0.0002896800000000 ] - [ -0.0012958800000000, -0.0032381300000000, 0.0000056600000000 ] - [ 0.0002023200000000, 0.0008987100000000, -0.0013887700000000 ] - [ 0.0016427600000000, 0.0014160800000000, 0.0003080100000000 ] - [ -0.0004294000000000, -0.0000176100000000, 0.0004146300000000 ] - [ -0.0101229700000000, -0.0060304500000000, -0.0056680300000000 ] - [ -0.0003538200000000, -0.0008436000000000, -0.0010131500000000 ] - [ 0.0005590400000000, 0.0010318800000000, 0.0003055200000000 ] - [ -0.0000964900000000, 0.0012860400000000, -0.0001845400000000 ] - [ -0.0001318600000000, 0.0013403700000000, 0.0004587900000000 ] - [ -0.0008074200000000, 0.0007951500000000, 0.0018857700000000 ] - [ -0.0000267600000000, 0.0008875800000000, 0.0005482800000000 ] - [ -0.0001742900000000, 0.0011200400000000, -0.0003691900000000 ] - [ -0.0006607100000000, 0.0009432500000000, -0.0004668000000000 ] - [ -0.0002738300000000, 0.0012601200000000, 0.0004104400000000 ] - [ 0.0017893600000000, 0.0026475000000000, -0.0055884400000000 ] - [ -0.0000408800000000, -0.0009252000000000, 0.0002145000000000 ] - [ 0.0010868100000000, 0.0055949400000000, 0.0004509900000000 ] - [ 0.0000850100000000, 0.0005865600000000, 0.0005393500000000 ] - [ 0.0002546600000000, -0.0001394200000000, 0.0004442300000000 ] - [ 0.0003313800000000, 0.0007781200000000, 0.0006590800000000 ] - [ 0.0004822300000000, 0.0002568300000000, 0.0006301300000000 ] - [ 0.0010307600000000, 0.0013535900000000, -0.0004967600000000 ] - [ -0.0081263200000000, 0.0289551000000000, -0.0179965000000000 ] - [ -0.0004720100000000, 0.0019459300000000, 0.0000993600000000 ] - [ -0.0004800400000000, -0.0072479000000000, -0.0040010600000000 ] - [ -0.0003457700000000, 0.0006922100000000, -0.0002363000000000 ] - [ 0.0005561200000000, 0.0031128800000000, -0.0006156600000000 ] - [ -0.0012038200000000, -0.0002962600000000, -0.0014011700000000 ] - [ -0.0001728700000000, 0.0006423500000000, 0.0007173300000000 ] - [ 0.0001525700000000, 0.0005036500000000, -0.0004218400000000 ] - [ -0.0000525200000000, 0.0012460900000000, -0.0001615200000000 ] - [ -0.0001519200000000, 0.0012878800000000, 0.0003111900000000 ] - [ 0.0005444400000000, -0.0020779800000000, -0.0015797800000000 ] - [ -0.0016366600000000, 0.0046637500000000, 0.0022998700000000 ] - [ -0.0003643000000000, 0.0016646600000000, -0.0038938900000000 ] - [ 0.0003754800000000, 0.0007073400000000, -0.0005172100000000 ] - [ 0.0002312600000000, 0.0009501800000000, 0.0001220700000000 ] - [ 0.0060443700000000, 0.0053725400000000, 0.0056635900000000 ] - [ -0.0008963900000000, -0.0013770600000000, -0.0002608100000000 ] - [ -0.0002130900000000, 0.0014843100000000, -0.0006282400000000 ] - [ 0.0012204000000000, -0.0012909900000000, -0.0003004700000000 ] - [ 0.0010599500000000, 0.0002801600000000, -0.0001359500000000 ] - [ -0.0002713600000000, 0.0004038300000000, -0.0000273300000000 ] - [ -0.0003895500000000, 0.0015711800000000, -0.0003037700000000 ] - [ 0.0022194700000000, -0.0040885100000000, 0.0006976700000000 ] - [ -0.0018422700000000, -0.0017007800000000, -0.0002167700000000 ] - [ 0.0036380200000000, -0.0021912100000000, 0.0011966700000000 ] - [ -0.0027947400000000, 0.0019239700000000, -0.0005609000000000 ] - [ 0.0011459600000000, -0.0021968900000000, 0.0003116500000000 ]- atom: 44 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004070600000000, -0.0055323300000000, 0.0039068400000000 ] - [ -0.0001799900000000, -0.0010023400000000, 0.0001075800000000 ] - [ -0.0000759700000000, 0.0011159300000000, -0.0003480600000000 ] - [ 0.0003724300000000, 0.0020780400000000, -0.0005076700000000 ] - [ 0.0000967100000000, -0.0032452400000000, 0.0005250600000000 ] - [ -0.0022368000000000, -0.0043347600000000, 0.0034492200000000 ] - [ 0.0004279900000000, 0.0021831500000000, -0.0006525100000000 ] - [ -0.0003293300000000, 0.0018161100000000, -0.0000111400000000 ] - [ 0.0002026100000000, -0.0003293300000000, -0.0005985000000000 ] - [ -0.0005067400000000, -0.0000727100000000, -0.0001925800000000 ] - [ 0.0001710200000000, 0.0004852100000000, -0.0000701600000000 ] - [ -0.0004716400000000, 0.0007182800000000, 0.0005262200000000 ] - [ 0.0006448200000000, 0.0007413400000000, -0.0000585100000000 ] - [ -0.0002557200000000, -0.0032686000000000, 0.0003489200000000 ] - [ -0.0000704900000000, 0.0002513400000000, 0.0005515800000000 ] - [ 0.0019041600000000, 0.0009279600000000, -0.0005653500000000 ] - [ -0.0013491700000000, 0.0029265300000000, 0.0002436300000000 ] - [ 0.0005274100000000, 0.0043608200000000, 0.0008061600000000 ] - [ -0.0001425000000000, -0.0022707300000000, -0.0006127700000000 ] - [ -0.0026571100000000, -0.0010463100000000, 0.0009000100000000 ] - [ 0.0000999900000000, 0.0021737000000000, 0.0000676700000000 ] - [ 0.0041856600000000, -0.0126402500000000, 0.0005813600000000 ] - [ 0.0004099900000000, 0.0016176500000000, 0.0001927600000000 ] - [ 0.0015482500000000, -0.0022005500000000, -0.0020932200000000 ] - [ -0.0000151200000000, 0.0035658400000000, 0.0001292000000000 ] - [ -0.0001510800000000, -0.0007122000000000, -0.0002364900000000 ] - [ 0.0014687600000000, 0.0017836300000000, 0.0003633900000000 ] - [ 0.0432080400000000, -0.1023945500000000, 0.0881502300000000 ] - [ -0.0004867700000000, 0.0013080900000000, -0.0000597400000000 ] - [ 0.0002184800000000, 0.0014716200000000, 0.0001056300000000 ] - [ -0.0008705000000000, 0.0023982700000000, 0.0006635200000000 ] - [ 0.0003028400000000, 0.0050600000000000, 0.0035991500000000 ] - [ -0.0001048200000000, 0.0013869400000000, -0.0000642000000000 ] - [ -0.0001313000000000, -0.0004203200000000, 0.0007098000000000 ] - [ -0.0000971400000000, -0.0028618600000000, -0.0004809900000000 ] - [ 0.0007475100000000, -0.0007668700000000, -0.0007708800000000 ] - [ -0.0002863100000000, 0.0003077400000000, -0.0050063900000000 ] - [ -0.0061906200000000, 0.0097449100000000, -0.0054820400000000 ] - [ 0.0006224800000000, 0.0010658100000000, -0.0015764200000000 ] - [ 0.0013669400000000, -0.0055105000000000, 0.0006321900000000 ] - [ -0.0005659200000000, 0.0019687000000000, 0.0001207300000000 ] - [ -0.0005080700000000, -0.0007358300000000, -0.0023496000000000 ] - [ -0.0019898100000000, -0.0019253300000000, 0.0006735500000000 ] - [ -0.0510646100000000, 0.1449107100000000, -0.1160505600000000 ] - [ -0.0001187600000000, 0.0003144700000000, -0.0009921600000000 ] - [ -0.0004013300000000, 0.0001678400000000, 0.0013014700000000 ] - [ -0.0004309500000000, 0.0006106700000000, 0.0007115300000000 ] - [ 0.0011601800000000, 0.0033602300000000, -0.0005360700000000 ] - [ -0.0007240900000000, -0.0011396600000000, 0.0017074900000000 ] - [ -0.0007194500000000, -0.0015234400000000, -0.0000379400000000 ] - [ -0.0005020500000000, 0.0001158700000000, -0.0001441800000000 ] - [ 0.0111907400000000, 0.0060166600000000, 0.0061766800000000 ] - [ 0.0004306300000000, 0.0011365900000000, 0.0000419100000000 ] - [ 0.0006167300000000, -0.0008794700000000, 0.0002371500000000 ] - [ -0.0000352100000000, -0.0014033100000000, -0.0003646100000000 ] - [ -0.0006033700000000, -0.0012961400000000, 0.0005432900000000 ] - [ 0.0013353000000000, -0.0010338200000000, -0.0015854000000000 ] - [ -0.0001083600000000, -0.0010048100000000, 0.0000036500000000 ] - [ 0.0000974800000000, -0.0008307000000000, -0.0005942600000000 ] - [ 0.0001256600000000, -0.0011880400000000, 0.0001400600000000 ] - [ 0.0003097000000000, -0.0018094600000000, -0.0007334400000000 ] - [ -0.0017982500000000, -0.0031803600000000, 0.0052449800000000 ] - [ -0.0000368600000000, 0.0006328200000000, 0.0007439600000000 ] - [ -0.0005666400000000, -0.0053901200000000, -0.0001276000000000 ] - [ -0.0000086500000000, -0.0008780300000000, 0.0004239000000000 ] - [ 0.0002658500000000, -0.0000913700000000, -0.0007601000000000 ] - [ 0.0004009600000000, -0.0008245100000000, 0.0003427500000000 ] - [ -0.0004524400000000, -0.0008007900000000, -0.0003133000000000 ] - [ 0.0001408200000000, -0.0012022000000000, -0.0000468800000000 ] - [ 0.0074837500000000, -0.0295437000000000, 0.0173155300000000 ] - [ -0.0007031900000000, -0.0020997400000000, 0.0004438600000000 ] - [ 0.0006136100000000, 0.0072290200000000, 0.0033159000000000 ] - [ -0.0008280300000000, -0.0008459500000000, -0.0003063600000000 ] - [ 0.0001804200000000, -0.0031561900000000, -0.0003871200000000 ] - [ 0.0002684800000000, 0.0001887600000000, 0.0011258000000000 ] - [ 0.0001386200000000, -0.0001029200000000, -0.0003978300000000 ] - [ -0.0001236400000000, 0.0000524000000000, 0.0007335300000000 ] - [ 0.0001868900000000, -0.0011314700000000, -0.0003904800000000 ] - [ 0.0000739800000000, -0.0009969500000000, 0.0006507300000000 ] - [ 0.0001919200000000, 0.0021106600000000, 0.0005714600000000 ] - [ 0.0006948700000000, -0.0045285100000000, -0.0025493400000000 ] - [ 0.0004039900000000, -0.0011178500000000, 0.0036143700000000 ] - [ 0.0001502900000000, -0.0004625300000000, 0.0001921200000000 ] - [ -0.0000984200000000, -0.0008343900000000, 0.0004270900000000 ] - [ -0.0064921400000000, -0.0051088700000000, -0.0052940900000000 ] - [ 0.0010220000000000, 0.0012598900000000, 0.0008026300000000 ] - [ 0.0002923700000000, -0.0017772500000000, -0.0003352000000000 ] - [ -0.0000417500000000, 0.0011385300000000, -0.0002498600000000 ] - [ -0.0001272400000000, -0.0001694300000000, 0.0004077800000000 ] - [ 0.0012080000000000, -0.0005057400000000, -0.0002437200000000 ] - [ -0.0003437600000000, -0.0015300400000000, -0.0006994100000000 ] - [ -0.0033946100000000, 0.0042276100000000, -0.0012304800000000 ] - [ 0.0025668800000000, 0.0017345900000000, 0.0012238500000000 ] - [ -0.0035581200000000, 0.0024944700000000, -0.0002265600000000 ] - [ 0.0037603400000000, -0.0018188400000000, 0.0002944200000000 ] - [ -0.0012887500000000, 0.0023178000000000, 0.0002418700000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002613300000000, -0.0028480000000000, 0.0023899300000000 ] - [ 0.0007546600000000, -0.0012327200000000, -0.0009573400000000 ] - [ -0.0001816300000000, 0.0004665400000000, -0.0003661400000000 ] - [ 0.0002171600000000, 0.0012342500000000, 0.0003143600000000 ] - [ -0.0029778900000000, -0.0024935000000000, -0.0032356900000000 ] - [ 0.0065143000000000, -0.0035640400000000, 0.0013399100000000 ] - [ 0.0001437800000000, 0.0009041200000000, -0.0005970100000000 ] - [ -0.0002088000000000, 0.0007544800000000, 0.0002793000000000 ] - [ 0.0003443400000000, 0.0000019600000000, -0.0010101400000000 ] - [ -0.0002541400000000, 0.0002215200000000, -0.0004596400000000 ] - [ -0.0001804200000000, -0.0001330100000000, -0.0006814100000000 ] - [ -0.0000818500000000, 0.0000931900000000, 0.0006960300000000 ] - [ -0.0001576100000000, -0.0000486300000000, 0.0003963400000000 ] - [ -0.0003829300000000, 0.0000193100000000, 0.0037255200000000 ] - [ -0.0000005500000000, -0.0002011300000000, -0.0002874600000000 ] - [ 0.0006094900000000, 0.0004980200000000, 0.0007043800000000 ] - [ 0.0003181300000000, -0.0005727900000000, 0.0013719200000000 ] - [ 0.0004851900000000, 0.0003823600000000, 0.0014682700000000 ] - [ -0.0013711000000000, 0.0005044000000000, -0.0040574700000000 ] - [ -0.0033167400000000, 0.0009602900000000, 0.0027801700000000 ] - [ 0.0003050200000000, 0.0005312700000000, -0.0006628200000000 ] - [ 0.0039003300000000, 0.0008112400000000, 0.0129088600000000 ] - [ 0.0000334400000000, -0.0005282900000000, -0.0013753800000000 ] - [ 0.0010615700000000, 0.0042944900000000, -0.0087415900000000 ] - [ 0.0001009600000000, 0.0002854700000000, 0.0002795700000000 ] - [ 0.0007579300000000, 0.0005663100000000, -0.0018898900000000 ] - [ -0.0010966800000000, 0.0008102000000000, 0.0000766600000000 ] - [ 0.0591680400000000, -0.0887416300000000, 0.1654502000000000 ] - [ -0.0002705400000000, -0.0003202400000000, -0.0004549900000000 ] - [ 0.0002490300000000, 0.0002400500000000, -0.0002836300000000 ] - [ 0.0004412400000000, 0.0000534600000000, -0.0006159100000000 ] - [ 0.0001207800000000, -0.0029803300000000, 0.0003243000000000 ] - [ -0.0002161100000000, -0.0002475700000000, 0.0003565800000000 ] - [ -0.0000048500000000, -0.0015070500000000, -0.0003718000000000 ] - [ -0.0006267300000000, -0.0003855700000000, -0.0078447600000000 ] - [ 0.0007187900000000, -0.0003932500000000, -0.0005475700000000 ] - [ -0.0003060500000000, 0.0017050400000000, -0.0047465000000000 ] - [ -0.0016170700000000, 0.0040681300000000, -0.0015138700000000 ] - [ 0.0012844400000000, 0.0014643400000000, -0.0008412000000000 ] - [ -0.0016118100000000, -0.0018568400000000, 0.0026514100000000 ] - [ 0.0001125600000000, 0.0005092300000000, 0.0043648500000000 ] - [ 0.0001395200000000, 0.0011591300000000, 0.0002047300000000 ] - [ -0.0028481800000000, -0.0030178500000000, 0.0003159600000000 ] - [ -0.0799448900000000, 0.1167584500000000, -0.2103194000000000 ] - [ -0.0004311700000000, 0.0007326300000000, 0.0015138800000000 ] - [ -0.0003319700000000, -0.0003366100000000, 0.0009747600000000 ] - [ -0.0006968000000000, -0.0003607400000000, 0.0012224100000000 ] - [ -0.0044123800000000, 0.0016915900000000, 0.0078390100000000 ] - [ -0.0009006200000000, -0.0013023900000000, 0.0019988000000000 ] - [ 0.0013446700000000, 0.0012003900000000, -0.0007412500000000 ] - [ -0.0004799800000000, 0.0006824500000000, 0.0006048400000000 ] - [ 0.0167302000000000, -0.0063464800000000, -0.0012744400000000 ] - [ 0.0007880400000000, 0.0006713600000000, 0.0039749500000000 ] - [ 0.0005076000000000, -0.0000176500000000, 0.0005865300000000 ] - [ 0.0000066100000000, -0.0002368400000000, -0.0002185100000000 ] - [ -0.0000415100000000, 0.0001002500000000, 0.0002620900000000 ] - [ 0.0000776000000000, -0.0000213800000000, 0.0040599200000000 ] - [ -0.0001088000000000, -0.0001714500000000, 0.0002859400000000 ] - [ 0.0000053900000000, 0.0000322200000000, -0.0000494300000000 ] - [ -0.0007493800000000, -0.0010631600000000, -0.0007349400000000 ] - [ -0.0004219500000000, 0.0008807900000000, -0.0001103300000000 ] - [ -0.0017729200000000, -0.0046231200000000, 0.0036042300000000 ] - [ -0.0002082700000000, 0.0001200500000000, 0.0020862000000000 ] - [ -0.0004514200000000, -0.0022126400000000, -0.0005070300000000 ] - [ 0.0000272100000000, -0.0002037600000000, 0.0008298400000000 ] - [ 0.0006776900000000, -0.0003271200000000, -0.0013678900000000 ] - [ 0.0005098500000000, 0.0003522200000000, 0.0008141400000000 ] - [ 0.0002384400000000, -0.0000055000000000, 0.0002295100000000 ] - [ 0.0004949200000000, 0.0000568000000000, -0.0005285300000000 ] - [ 0.0025680200000000, -0.0115586500000000, -0.0015124800000000 ] - [ -0.0007149800000000, -0.0001125800000000, 0.0000012000000000 ] - [ 0.0024843900000000, -0.0106067200000000, 0.0282838400000000 ] - [ -0.0006767500000000, -0.0000491000000000, -0.0000515100000000 ] - [ 0.0005046900000000, 0.0007729900000000, -0.0010202600000000 ] - [ 0.0003551200000000, -0.0003279100000000, 0.0013746900000000 ] - [ -0.0001976800000000, 0.0011331000000000, 0.0000520600000000 ] - [ 0.0000830200000000, -0.0002633000000000, 0.0005280400000000 ] - [ 0.0001599800000000, -0.0002165100000000, -0.0002215600000000 ] - [ -0.0001063500000000, -0.0000251000000000, 0.0000408300000000 ] - [ 0.0001310900000000, -0.0001377100000000, 0.0019098800000000 ] - [ -0.0006512000000000, 0.0015369000000000, -0.0011979300000000 ] - [ 0.0001588800000000, -0.0013293500000000, 0.0007651500000000 ] - [ -0.0000271700000000, -0.0003282800000000, 0.0003358700000000 ] - [ -0.0000577600000000, -0.0002113400000000, 0.0002954400000000 ] - [ 0.0026901600000000, 0.0031009700000000, -0.0025234600000000 ] - [ 0.0002579200000000, -0.0005673800000000, 0.0011174000000000 ] - [ 0.0001131800000000, -0.0002928300000000, -0.0009992000000000 ] - [ -0.0008196000000000, 0.0002057000000000, 0.0017907000000000 ] - [ -0.0001711900000000, -0.0006486700000000, 0.0004356900000000 ] - [ 0.0002431300000000, 0.0001985500000000, 0.0002664100000000 ] - [ -0.0002600300000000, 0.0002546600000000, -0.0001244600000000 ] - [ -0.0020548600000000, 0.0027338700000000, -0.0020406700000000 ] - [ 0.0017477500000000, -0.0003927800000000, -0.0006787800000000 ] - [ 0.0002764400000000, 0.0008618300000000, -0.0031807300000000 ] - [ 0.0017522500000000, -0.0011521400000000, -0.0003570700000000 ] - [ 0.0019477000000000, -0.0000949300000000, 0.0008185700000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002012500000000, 0.0023731100000000, -0.0027439700000000 ] - [ -0.0007652200000000, 0.0009204700000000, 0.0011496700000000 ] - [ 0.0001881400000000, -0.0007819400000000, 0.0005639600000000 ] - [ -0.0002146300000000, -0.0015474300000000, -0.0005191800000000 ] - [ 0.0029589600000000, 0.0027963400000000, 0.0030579600000000 ] - [ -0.0065242900000000, 0.0038721200000000, -0.0010668700000000 ] - [ -0.0001501900000000, -0.0005868800000000, 0.0004029800000000 ] - [ 0.0002052100000000, -0.0004406000000000, -0.0000773900000000 ] - [ -0.0002147200000000, -0.0000167400000000, 0.0005732800000000 ] - [ 0.0001210100000000, -0.0002061000000000, 0.0008993600000000 ] - [ 0.0000523500000000, 0.0001248300000000, 0.0002472000000000 ] - [ -0.0000497100000000, -0.0001075600000000, -0.0002632200000000 ] - [ 0.0002921400000000, 0.0000657100000000, -0.0008307800000000 ] - [ 0.0004830500000000, 0.0000316800000000, -0.0033108400000000 ] - [ 0.0001293200000000, 0.0002121300000000, 0.0007256600000000 ] - [ -0.0007422200000000, -0.0004868900000000, -0.0011381500000000 ] - [ -0.0005625700000000, -0.0003333800000000, -0.0012006700000000 ] - [ -0.0002474000000000, 0.0005345800000000, -0.0016483600000000 ] - [ 0.0011498000000000, 0.0003922800000000, 0.0042309000000000 ] - [ 0.0035812400000000, -0.0018974600000000, -0.0026115100000000 ] - [ -0.0000673200000000, 0.0003853200000000, 0.0008347100000000 ] - [ -0.0040134900000000, 0.0001648400000000, -0.0131402900000000 ] - [ -0.0002708700000000, -0.0003821200000000, 0.0012114700000000 ] - [ -0.0008184300000000, -0.0051594200000000, 0.0085523200000000 ] - [ 0.0003422400000000, 0.0004613300000000, -0.0003345000000000 ] - [ -0.0011870600000000, 0.0001732300000000, 0.0019605800000000 ] - [ 0.0013018800000000, 0.0007475400000000, -0.0001989600000000 ] - [ -0.0557303400000000, 0.0835992100000000, -0.1590600300000000 ] - [ -0.0001727100000000, -0.0004146500000000, 0.0003976200000000 ] - [ 0.0001938200000000, 0.0004992300000000, 0.0003439100000000 ] - [ -0.0002514800000000, 0.0015189100000000, 0.0007348700000000 ] - [ -0.0003291800000000, 0.0014481500000000, -0.0001850500000000 ] - [ -0.0002268300000000, -0.0004902200000000, -0.0003015300000000 ] - [ -0.0001890400000000, -0.0000568700000000, 0.0002585300000000 ] - [ 0.0010634100000000, -0.0003643800000000, 0.0078006300000000 ] - [ -0.0005154800000000, -0.0011643800000000, 0.0004396900000000 ] - [ 0.0001066200000000, -0.0001576800000000, 0.0048655500000000 ] - [ 0.0018326500000000, -0.0056664000000000, 0.0016600000000000 ] - [ -0.0014681900000000, 0.0000959300000000, 0.0007112800000000 ] - [ 0.0020689200000000, 0.0011220200000000, -0.0026296800000000 ] - [ -0.0012887600000000, -0.0003540800000000, -0.0038269200000000 ] - [ -0.0001717300000000, -0.0006154300000000, -0.0005351100000000 ] - [ 0.0019004300000000, 0.0029023400000000, -0.0000470300000000 ] - [ 0.0758650100000000, -0.1109564800000000, 0.2028329200000000 ] - [ -0.0000955900000000, -0.0004862400000000, -0.0018414900000000 ] - [ 0.0002930900000000, -0.0002057400000000, -0.0006480400000000 ] - [ -0.0000404000000000, 0.0003156200000000, -0.0002231000000000 ] - [ 0.0043419200000000, -0.0015893200000000, -0.0084323400000000 ] - [ 0.0003799100000000, 0.0010665400000000, -0.0016774000000000 ] - [ -0.0004197300000000, -0.0013122300000000, 0.0010199200000000 ] - [ -0.0004532100000000, -0.0005757800000000, -0.0003366600000000 ] - [ -0.0155684100000000, 0.0061788700000000, 0.0016794700000000 ] - [ -0.0007003700000000, -0.0003837200000000, -0.0049397200000000 ] - [ 0.0006674700000000, 0.0001688400000000, -0.0000430400000000 ] - [ -0.0001405800000000, 0.0001190800000000, -0.0003350000000000 ] - [ -0.0006954600000000, -0.0000585500000000, 0.0007430300000000 ] - [ 0.0004542200000000, -0.0002294000000000, -0.0037285800000000 ] - [ -0.0000251300000000, 0.0000539500000000, 0.0002629900000000 ] - [ -0.0000827300000000, 0.0002572900000000, -0.0009152300000000 ] - [ 0.0002223300000000, 0.0008193900000000, 0.0004152800000000 ] - [ 0.0004592900000000, -0.0014370900000000, -0.0002008300000000 ] - [ 0.0017638900000000, 0.0041055300000000, -0.0039202800000000 ] - [ 0.0001283100000000, -0.0004094000000000, -0.0011246800000000 ] - [ 0.0009772200000000, 0.0024678200000000, 0.0008317000000000 ] - [ 0.0000496100000000, -0.0000882800000000, 0.0001329300000000 ] - [ -0.0001565800000000, 0.0000921300000000, 0.0010548100000000 ] - [ 0.0002240700000000, -0.0003938200000000, 0.0001879900000000 ] - [ -0.0002071500000000, -0.0005428000000000, 0.0000917100000000 ] - [ 0.0006788800000000, 0.0000941800000000, -0.0000121600000000 ] - [ -0.0033025600000000, 0.0115783800000000, 0.0004004100000000 ] - [ -0.0004590200000000, -0.0000429300000000, 0.0005427900000000 ] - [ -0.0023053400000000, 0.0103000200000000, -0.0282973500000000 ] - [ -0.0004986600000000, -0.0001046300000000, -0.0004926800000000 ] - [ 0.0002303200000000, -0.0008280000000000, 0.0000186300000000 ] - [ -0.0012880500000000, 0.0002297500000000, -0.0016443000000000 ] - [ 0.0001636100000000, -0.0005836000000000, 0.0002617900000000 ] - [ -0.0000548900000000, 0.0008137500000000, -0.0002191300000000 ] - [ -0.0000264900000000, 0.0003320200000000, -0.0003265500000000 ] - [ 0.0000296700000000, 0.0003141400000000, 0.0009236000000000 ] - [ 0.0006052800000000, 0.0001920000000000, -0.0029128100000000 ] - [ -0.0002737500000000, -0.0014468800000000, 0.0009174500000000 ] - [ -0.0001215500000000, 0.0018690400000000, -0.0011079900000000 ] - [ 0.0005488200000000, 0.0005678400000000, -0.0006617900000000 ] - [ 0.0001908000000000, 0.0003263400000000, 0.0002570900000000 ] - [ -0.0032293100000000, -0.0028885200000000, 0.0028041500000000 ] - [ -0.0001359500000000, 0.0004471200000000, -0.0005814600000000 ] - [ -0.0000366400000000, 0.0000001800000000, 0.0000390100000000 ] - [ 0.0019752000000000, -0.0003544800000000, -0.0023335400000000 ] - [ 0.0010943400000000, 0.0007445900000000, -0.0001707500000000 ] - [ 0.0006925300000000, -0.0003070600000000, -0.0005362600000000 ] - [ -0.0004747600000000, -0.0002178500000000, -0.0008792600000000 ] - [ 0.0008677700000000, -0.0025751300000000, 0.0015066600000000 ] - [ -0.0010156400000000, 0.0004347400000000, 0.0016921000000000 ] - [ -0.0001733900000000, -0.0005616700000000, 0.0041487100000000 ] - [ -0.0008235300000000, 0.0012677900000000, 0.0000839800000000 ] - [ -0.0020993200000000, 0.0002119800000000, -0.0002587300000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005176300000000, 0.0007827500000000, -0.0003410400000000 ] - [ 0.0002689200000000, -0.0000711100000000, 0.0008972800000000 ] - [ 0.0013556400000000, -0.0019690500000000, -0.0001049200000000 ] - [ -0.0004340300000000, -0.0006222900000000, 0.0000429000000000 ] - [ -0.0045843500000000, -0.0029254300000000, -0.0010458200000000 ] - [ 0.0055003600000000, -0.0012686400000000, -0.0000975000000000 ] - [ 0.0002015300000000, 0.0007827400000000, -0.0000523400000000 ] - [ -0.0001566100000000, 0.0010448900000000, -0.0002576900000000 ] - [ -0.0021695600000000, -0.0009697900000000, 0.0032462900000000 ] - [ -0.0002230100000000, 0.0001217000000000, 0.0002209900000000 ] - [ 0.0000460500000000, 0.0003037000000000, -0.0001734400000000 ] - [ -0.0001043900000000, 0.0001750700000000, 0.0002051000000000 ] - [ -0.0007590200000000, 0.0000387800000000, -0.0018059900000000 ] - [ 0.0000761200000000, -0.0002930700000000, -0.0000770100000000 ] - [ 0.0007350200000000, -0.0031181200000000, 0.0005719000000000 ] - [ -0.0000405100000000, 0.0003892500000000, -0.0002671100000000 ] - [ 0.0030355300000000, 0.0004492300000000, -0.0016963900000000 ] - [ 0.0002132200000000, 0.0011438200000000, -0.0002733600000000 ] - [ 0.0119836300000000, -0.0004534900000000, 0.0018535200000000 ] - [ 0.0005851600000000, -0.0001870000000000, -0.0008500200000000 ] - [ 0.0000625300000000, 0.0016387300000000, 0.0007297800000000 ] - [ -0.0008027000000000, 0.0000194700000000, -0.0007240600000000 ] - [ -0.0071493000000000, 0.0034540400000000, 0.0015383500000000 ] - [ -0.0010967000000000, 0.0018714600000000, -0.0000210500000000 ] - [ 0.0000957100000000, 0.0000125500000000, -0.0006382500000000 ] - [ 0.0051182700000000, -0.0033978700000000, -0.0010309300000000 ] - [ 0.0002920300000000, 0.0015170700000000, 0.0000843100000000 ] - [ -0.0013950200000000, 0.0008511300000000, 0.0005771700000000 ] - [ -0.0008095100000000, -0.0000806300000000, 0.0002623000000000 ] - [ 0.0001791000000000, 0.0031209500000000, 0.0002359600000000 ] - [ -0.0003319000000000, 0.0015415100000000, 0.0000809400000000 ] - [ -0.0023855900000000, -0.0013965500000000, 0.0002450800000000 ] - [ -0.0000952900000000, 0.0000746100000000, -0.0003354000000000 ] - [ 0.1162476400000000, -0.0928457700000000, 0.0392499200000000 ] - [ -0.0019380100000000, 0.0000815600000000, 0.0001234400000000 ] - [ 0.0008164400000000, -0.0001725800000000, -0.0001577300000000 ] - [ -0.0071187200000000, -0.0002528900000000, -0.0001988900000000 ] - [ -0.0001246300000000, 0.0000125800000000, 0.0001351800000000 ] - [ 0.0002935100000000, -0.0006544200000000, -0.0004007700000000 ] - [ 0.0016420200000000, -0.0014479400000000, -0.0009813900000000 ] - [ 0.0009586900000000, -0.0011360000000000, 0.0007139400000000 ] - [ 0.0041136600000000, 0.0017211600000000, 0.0000116000000000 ] - [ -0.0004849500000000, 0.0005088000000000, 0.0005080400000000 ] - [ 0.0006982700000000, -0.0002867700000000, -0.0006506000000000 ] - [ -0.1418497800000000, 0.1245420500000000, -0.0580298200000000 ] - [ -0.0022867700000000, 0.0015804100000000, -0.0006393300000000 ] - [ -0.0013936200000000, 0.0002717100000000, 0.0007178400000000 ] - [ 0.0005404200000000, -0.0000629100000000, -0.0001746300000000 ] - [ 0.0028671900000000, 0.0013038900000000, -0.0016414700000000 ] - [ 0.0003525000000000, -0.0005423300000000, 0.0001165700000000 ] - [ 0.0229705100000000, -0.0168654700000000, 0.0032052900000000 ] - [ 0.0012600500000000, 0.0000027200000000, 0.0005850700000000 ] - [ 0.0010152700000000, 0.0001361200000000, -0.0008991000000000 ] - [ 0.0009898600000000, -0.0003687000000000, -0.0004233200000000 ] - [ 0.0003034000000000, -0.0004516500000000, 0.0004598900000000 ] - [ -0.0004531700000000, -0.0005375800000000, 0.0006488800000000 ] - [ 0.0006067400000000, -0.0008357400000000, 0.0003403600000000 ] - [ -0.0004770700000000, -0.0010374600000000, 0.0007503400000000 ] - [ 0.0013410100000000, 0.0005420100000000, -0.0009655600000000 ] - [ -0.0004546700000000, 0.0006109600000000, 0.0006662300000000 ] - [ 0.0000931600000000, -0.0007013600000000, -0.0000860500000000 ] - [ 0.0019396700000000, -0.0001276100000000, 0.0009542200000000 ] - [ -0.0002652900000000, 0.0061086100000000, -0.0024669100000000 ] - [ 0.0001714500000000, -0.0003783700000000, 0.0001088000000000 ] - [ -0.0002037000000000, -0.0009801700000000, -0.0002346200000000 ] - [ 0.0000649400000000, -0.0005560300000000, -0.0002639100000000 ] - [ -0.0061240500000000, -0.0040071600000000, 0.0005414200000000 ] - [ -0.0001892400000000, -0.0007294900000000, -0.0000743000000000 ] - [ 0.0004751300000000, -0.0002812700000000, 0.0002544400000000 ] - [ -0.0000930700000000, -0.0006965300000000, -0.0005269300000000 ] - [ -0.0011206300000000, -0.0003159300000000, 0.0002953900000000 ] - [ 0.0015426100000000, -0.0008489100000000, -0.0008210500000000 ] - [ -0.0010703700000000, -0.0015913600000000, -0.0006440500000000 ] - [ 0.0009237200000000, 0.0005372400000000, -0.0004957600000000 ] - [ 0.0060348600000000, 0.0020066400000000, 0.0065498800000000 ] - [ -0.0058865100000000, -0.0079293900000000, 0.0101150500000000 ] - [ -0.0001577200000000, -0.0000371400000000, 0.0003573000000000 ] - [ 0.0002430700000000, 0.0001630300000000, -0.0004128400000000 ] - [ 0.0000171900000000, -0.0003205600000000, 0.0011253900000000 ] - [ 0.0023231400000000, -0.0000025000000000, -0.0009437900000000 ] - [ 0.0000380100000000, 0.0016100200000000, -0.0013389300000000 ] - [ 0.0002636200000000, -0.0003427100000000, -0.0003672200000000 ] - [ 0.0000746500000000, -0.0004439200000000, -0.0000405100000000 ] - [ -0.0000329600000000, 0.0000564500000000, 0.0002676200000000 ] - [ 0.0006361300000000, 0.0003694900000000, 0.0008382600000000 ] - [ -0.0008474300000000, 0.0021759400000000, 0.0013735500000000 ] - [ 0.0001069400000000, -0.0002559700000000, -0.0001961900000000 ] - [ -0.0027917100000000, -0.0049635800000000, -0.0005899900000000 ] - [ 0.0000788400000000, -0.0006436400000000, 0.0000871900000000 ] - [ 0.0007649000000000, -0.0004587200000000, -0.0001782100000000 ] - [ -0.0002972700000000, -0.0004267000000000, -0.0006065600000000 ] - [ -0.0013801000000000, 0.0001436900000000, -0.0000225900000000 ] - [ -0.0004059100000000, 0.0012339400000000, -0.0001970500000000 ] - [ -0.0008454200000000, -0.0009269100000000, 0.0002941600000000 ] - [ 0.0006394200000000, -0.0003148500000000, -0.0001380400000000 ] - [ -0.0018495700000000, -0.0025205000000000, 0.0034132800000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005144400000000, -0.0010995200000000, 0.0001433400000000 ] - [ -0.0002773000000000, -0.0002453900000000, -0.0006974100000000 ] - [ -0.0013381400000000, 0.0016584100000000, 0.0003151500000000 ] - [ 0.0004332000000000, 0.0003043200000000, -0.0002470100000000 ] - [ 0.0045962000000000, 0.0032717900000000, 0.0008546000000000 ] - [ -0.0054991200000000, 0.0015831300000000, 0.0003079900000000 ] - [ -0.0001999300000000, -0.0004697800000000, -0.0001463000000000 ] - [ 0.0001451600000000, -0.0007304600000000, 0.0004569300000000 ] - [ 0.0023002500000000, 0.0009643000000000, -0.0037045800000000 ] - [ 0.0000917100000000, -0.0001071100000000, 0.0002146300000000 ] - [ -0.0001743500000000, -0.0003163600000000, -0.0002615200000000 ] - [ -0.0000275600000000, -0.0001898600000000, 0.0002304300000000 ] - [ 0.0008783600000000, -0.0000257600000000, 0.0013760000000000 ] - [ 0.0000560200000000, 0.0002808600000000, 0.0005117000000000 ] - [ -0.0004080000000000, 0.0032783500000000, -0.0001243900000000 ] - [ -0.0000882900000000, -0.0003745100000000, -0.0001687400000000 ] - [ -0.0032430600000000, -0.0013485800000000, 0.0018514500000000 ] - [ 0.0000287700000000, -0.0002331900000000, 0.0001020300000000 ] - [ -0.0122610800000000, 0.0013983400000000, -0.0017595600000000 ] - [ -0.0003504700000000, -0.0007239100000000, 0.0010214900000000 ] - [ 0.0001657000000000, -0.0007290300000000, -0.0005580400000000 ] - [ 0.0005570600000000, 0.0008995700000000, 0.0005561500000000 ] - [ 0.0069262600000000, -0.0044120300000000, -0.0017205100000000 ] - [ 0.0013433700000000, -0.0027810400000000, -0.0001531100000000 ] - [ 0.0003531100000000, 0.0007198000000000, 0.0005866300000000 ] - [ -0.0055837800000000, 0.0041113600000000, 0.0010819100000000 ] - [ -0.0000962800000000, 0.0000426700000000, -0.0002011200000000 ] - [ 0.0009531200000000, -0.0001118100000000, -0.0006262700000000 ] - [ 0.0003693700000000, -0.0006657500000000, -0.0003274700000000 ] - [ 0.0002359000000000, -0.0023258800000000, -0.0001935200000000 ] - [ 0.0005269700000000, 0.0000146100000000, 0.0000354800000000 ] - [ 0.0021877700000000, -0.0001649400000000, -0.0000984800000000 ] - [ -0.0003492300000000, -0.0008128400000000, 0.0003902300000000 ] - [ -0.1188415900000000, 0.0959927300000000, -0.0413778000000000 ] - [ 0.0023893500000000, -0.0008059000000000, -0.0001839600000000 ] - [ -0.0006227400000000, -0.0013872500000000, 0.0000394400000000 ] - [ 0.0069195100000000, 0.0018215700000000, 0.0003062900000000 ] - [ 0.0003193700000000, -0.0015712300000000, -0.0000193800000000 ] - [ -0.0004940100000000, 0.0022155300000000, 0.0002942200000000 ] - [ -0.0012030800000000, 0.0007087900000000, 0.0010452900000000 ] - [ -0.0021643700000000, 0.0012949600000000, -0.0001614900000000 ] - [ -0.0041434800000000, -0.0011689400000000, -0.0003432000000000 ] - [ -0.0004411500000000, -0.0006129600000000, -0.0002386500000000 ] - [ -0.0007834900000000, -0.0000029900000000, -0.0003130800000000 ] - [ 0.1438490400000000, -0.1292702900000000, 0.0597328500000000 ] - [ 0.0022648000000000, -0.0021323700000000, 0.0009348200000000 ] - [ 0.0006588600000000, -0.0003145200000000, 0.0002867900000000 ] - [ -0.0006753400000000, 0.0001749100000000, -0.0003729600000000 ] - [ -0.0033940700000000, -0.0015443600000000, 0.0019770200000000 ] - [ 0.0005796800000000, 0.0004378200000000, 0.0001542200000000 ] - [ -0.0243101000000000, 0.0172759000000000, -0.0029754400000000 ] - [ -0.0000841300000000, -0.0001590700000000, -0.0000460700000000 ] - [ -0.0009415000000000, 0.0001486300000000, -0.0000626000000000 ] - [ 0.0001876100000000, 0.0005301900000000, 0.0009737500000000 ] - [ -0.0004377900000000, 0.0003440100000000, -0.0010173800000000 ] - [ -0.0002815500000000, 0.0005789800000000, 0.0003554800000000 ] - [ -0.0000863400000000, 0.0005973800000000, -0.0000175400000000 ] - [ 0.0003420000000000, 0.0009072500000000, -0.0001914500000000 ] - [ -0.0014321100000000, -0.0002430400000000, 0.0000083200000000 ] - [ -0.0000713800000000, -0.0008520400000000, -0.0009892700000000 ] - [ -0.0000610400000000, 0.0001565900000000, -0.0002291300000000 ] - [ -0.0019676900000000, -0.0004232500000000, -0.0012592300000000 ] - [ 0.0001986900000000, -0.0064278400000000, 0.0034509400000000 ] - [ 0.0003494500000000, 0.0006185800000000, 0.0002145800000000 ] - [ 0.0002814900000000, 0.0006723000000000, 0.0011920100000000 ] - [ 0.0004569300000000, 0.0003159600000000, -0.0000598900000000 ] - [ 0.0069304100000000, 0.0037589600000000, 0.0004640100000000 ] - [ 0.0002225500000000, 0.0001836100000000, 0.0003897200000000 ] - [ 0.0006985400000000, 0.0004315500000000, -0.0007955000000000 ] - [ -0.0006421700000000, 0.0006520000000000, -0.0004788500000000 ] - [ -0.0000646800000000, 0.0001631000000000, 0.0002453200000000 ] - [ -0.0014143500000000, 0.0007244500000000, 0.0002647000000000 ] - [ -0.0000767300000000, 0.0014402900000000, 0.0001018900000000 ] - [ -0.0001890000000000, -0.0005738400000000, -0.0005149800000000 ] - [ -0.0069557200000000, -0.0021074400000000, -0.0067586900000000 ] - [ 0.0059611400000000, 0.0084501100000000, -0.0097564200000000 ] - [ 0.0001909700000000, 0.0005824300000000, -0.0000410200000000 ] - [ -0.0001139500000000, -0.0000459600000000, -0.0001322400000000 ] - [ -0.0000925300000000, 0.0006068500000000, -0.0001570600000000 ] - [ -0.0015908700000000, 0.0000338700000000, -0.0000551800000000 ] - [ -0.0009828000000000, -0.0015011300000000, 0.0010500500000000 ] - [ -0.0002322700000000, 0.0008889900000000, 0.0000532800000000 ] - [ 0.0004481600000000, 0.0006835300000000, -0.0002825400000000 ] - [ 0.0001679000000000, 0.0000594600000000, 0.0002822200000000 ] - [ -0.0011565300000000, -0.0001346700000000, -0.0005265100000000 ] - [ 0.0009890500000000, -0.0023004100000000, -0.0008253200000000 ] - [ -0.0000306100000000, -0.0000316100000000, -0.0007699200000000 ] - [ 0.0039348400000000, 0.0048338300000000, 0.0000490400000000 ] - [ 0.0008540600000000, 0.0007491400000000, 0.0001847000000000 ] - [ 0.0001694200000000, 0.0003551900000000, -0.0000923900000000 ] - [ -0.0004391400000000, 0.0004741400000000, -0.0003966400000000 ] - [ 0.0002084500000000, 0.0000084500000000, -0.0005221300000000 ] - [ 0.0011388300000000, -0.0011890100000000, 0.0011966900000000 ] - [ 0.0009242900000000, 0.0012167700000000, 0.0006687700000000 ] - [ 0.0002944900000000, 0.0004187600000000, -0.0001325500000000 ] - [ 0.0017223000000000, 0.0026328100000000, -0.0028680400000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008053200000000, -0.0019921200000000, 0.0006122400000000 ] - [ -0.0008762400000000, -0.0024613500000000, 0.0012783200000000 ] - [ -0.0013921300000000, 0.0001064100000000, -0.0047122500000000 ] - [ 0.0002926400000000, 0.0006766500000000, -0.0001571500000000 ] - [ -0.0003528800000000, 0.0044455800000000, -0.0007250900000000 ] - [ -0.0018178300000000, 0.0090038300000000, 0.0024030600000000 ] - [ -0.0010649500000000, -0.0027121500000000, 0.0001612400000000 ] - [ 0.0006256700000000, -0.0024848800000000, 0.0008728800000000 ] - [ -0.0001274200000000, 0.0026546600000000, -0.0010538600000000 ] - [ -0.0001572700000000, -0.0009026900000000, 0.0001835800000000 ] - [ -0.0002951000000000, -0.0013015400000000, -0.0002933000000000 ] - [ -0.0000773500000000, -0.0006920700000000, 0.0002535800000000 ] - [ 0.0012988000000000, 0.0004883200000000, 0.0011306700000000 ] - [ 0.0002629000000000, 0.0012178900000000, 0.0003496800000000 ] - [ -0.0032454100000000, 0.0033606600000000, -0.0003369700000000 ] - [ 0.0000642600000000, -0.0008598800000000, -0.0003470600000000 ] - [ -0.0041729100000000, -0.0032404800000000, 0.0059649000000000 ] - [ -0.0002717400000000, -0.0021386400000000, 0.0001218700000000 ] - [ -0.0051999600000000, 0.0187357600000000, -0.0149544500000000 ] - [ -0.0008700800000000, -0.0028339900000000, -0.0009559000000000 ] - [ 0.0013028000000000, -0.0036797000000000, -0.0013249500000000 ] - [ -0.0000782500000000, 0.0033761300000000, 0.0005079100000000 ] - [ 0.0037861100000000, -0.0014757200000000, -0.0013553200000000 ] - [ 0.0038982900000000, -0.0055179700000000, -0.0003810600000000 ] - [ -0.0002203100000000, 0.0001281900000000, 0.0007533300000000 ] - [ -0.0069299400000000, -0.0075195700000000, -0.0022165200000000 ] - [ 0.0002642200000000, -0.0017647800000000, -0.0003383800000000 ] - [ 0.0007390300000000, -0.0003772900000000, -0.0009998200000000 ] - [ -0.0003111400000000, -0.0020839800000000, -0.0010551900000000 ] - [ 0.0040361800000000, -0.0151860500000000, 0.0032787000000000 ] - [ 0.0005262500000000, -0.0018443700000000, 0.0001529600000000 ] - [ -0.0006444300000000, 0.0010230500000000, 0.0013022400000000 ] - [ -0.0000953700000000, -0.0019511800000000, 0.0003802400000000 ] - [ -0.0952843300000000, 0.1495018800000000, -0.0506058200000000 ] - [ 0.0029112500000000, 0.0011572500000000, 0.0006305700000000 ] - [ -0.0005010600000000, -0.0053810500000000, -0.0005285900000000 ] - [ 0.0014366200000000, 0.0036972300000000, 0.0001252300000000 ] - [ -0.0000549300000000, -0.0027535300000000, -0.0005329800000000 ] - [ -0.0002577400000000, 0.0045676300000000, 0.0018206100000000 ] - [ -0.0013936700000000, 0.0016805500000000, 0.0022940500000000 ] - [ -0.0049784600000000, 0.0019430900000000, -0.0001563000000000 ] - [ -0.0003582300000000, -0.0012668700000000, -0.0012046000000000 ] - [ -0.0004533300000000, -0.0015678800000000, -0.0007094200000000 ] - [ -0.0012329600000000, -0.0003413000000000, 0.0001282400000000 ] - [ 0.1296584300000000, -0.2352484700000000, 0.0851888500000000 ] - [ 0.0018093300000000, -0.0056474300000000, -0.0009018200000000 ] - [ 0.0006628500000000, 0.0040356800000000, 0.0010579700000000 ] - [ -0.0006023500000000, -0.0003571700000000, -0.0010240400000000 ] - [ -0.0016840300000000, -0.0019313500000000, 0.0016495300000000 ] - [ 0.0003884700000000, 0.0013233900000000, 0.0001579700000000 ] - [ -0.0123607600000000, -0.0009466600000000, -0.0007798400000000 ] - [ 0.0004595300000000, -0.0003656300000000, 0.0005948300000000 ] - [ -0.0004629300000000, 0.0001240700000000, -0.0002713300000000 ] - [ 0.0004825900000000, 0.0007498900000000, 0.0011091600000000 ] - [ -0.0003014500000000, 0.0005012400000000, -0.0009637000000000 ] - [ -0.0002590500000000, 0.0019588600000000, 0.0001641900000000 ] - [ -0.0004542400000000, 0.0019306400000000, -0.0007058500000000 ] - [ 0.0004547900000000, 0.0041343600000000, -0.0029197100000000 ] - [ 0.0007135700000000, 0.0012075900000000, 0.0004590800000000 ] - [ -0.0009938900000000, -0.0023917300000000, -0.0018400500000000 ] - [ 0.0000835600000000, 0.0010977700000000, -0.0004964100000000 ] - [ -0.0001255700000000, -0.0016063200000000, 0.0000611900000000 ] - [ 0.0066766500000000, 0.0050850800000000, -0.0024931100000000 ] - [ 0.0007597500000000, 0.0017128900000000, 0.0004835200000000 ] - [ 0.0002198700000000, 0.0053681600000000, 0.0028308100000000 ] - [ -0.0001743800000000, 0.0016324800000000, 0.0001331100000000 ] - [ -0.0088321200000000, 0.0463349400000000, 0.0014956300000000 ] - [ 0.0002163200000000, 0.0016061000000000, 0.0007546500000000 ] - [ 0.0007083000000000, 0.0012488900000000, -0.0007108300000000 ] - [ -0.0006585200000000, 0.0012581800000000, -0.0004963000000000 ] - [ 0.0006161000000000, 0.0008638000000000, -0.0001424000000000 ] - [ -0.0016200300000000, 0.0002839100000000, 0.0007234300000000 ] - [ -0.0046302100000000, 0.0036669300000000, -0.0001679300000000 ] - [ 0.0002127800000000, -0.0005068000000000, -0.0007858000000000 ] - [ -0.0015809600000000, -0.0051906900000000, 0.0002529400000000 ] - [ -0.0071825900000000, 0.0054517900000000, -0.0189543800000000 ] - [ 0.0001267800000000, 0.0021179200000000, 0.0003014300000000 ] - [ 0.0003831600000000, 0.0006509100000000, 0.0002594500000000 ] - [ -0.0004349100000000, 0.0011603800000000, -0.0007014400000000 ] - [ 0.0000334800000000, -0.0023537100000000, -0.0007629600000000 ] - [ 0.0004190200000000, -0.0022951800000000, -0.0009891800000000 ] - [ -0.0004276500000000, 0.0021139800000000, 0.0007621700000000 ] - [ 0.0008232700000000, 0.0029863400000000, -0.0007327500000000 ] - [ -0.0002834000000000, 0.0005382500000000, 0.0005914400000000 ] - [ -0.0000098200000000, -0.0018561000000000, -0.0006855100000000 ] - [ 0.0030466700000000, 0.0016891200000000, 0.0028840000000000 ] - [ 0.0000595200000000, 0.0004370700000000, -0.0009282300000000 ] - [ -0.0013172800000000, 0.0149084600000000, 0.0001621400000000 ] - [ 0.0006058400000000, 0.0027937600000000, 0.0002464800000000 ] - [ 0.0001375600000000, 0.0016458200000000, -0.0000680700000000 ] - [ -0.0001280800000000, 0.0020732600000000, -0.0000360300000000 ] - [ 0.0005991400000000, -0.0005265400000000, -0.0008462300000000 ] - [ 0.0013281100000000, -0.0027319400000000, 0.0011976300000000 ] - [ 0.0006721800000000, 0.0010632100000000, 0.0005887900000000 ] - [ 0.0005728500000000, 0.0013354800000000, -0.0000671000000000 ] - [ 0.0020588700000000, 0.0034314300000000, -0.0044005100000000 ]- atom: 45 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008115200000000, 0.0016768500000000, -0.0008167200000000 ] - [ 0.0008741000000000, 0.0021444500000000, -0.0010827200000000 ] - [ 0.0013879800000000, -0.0004060000000000, 0.0048885200000000 ] - [ -0.0002870800000000, -0.0009855600000000, -0.0000432700000000 ] - [ 0.0003459500000000, -0.0041548500000000, 0.0005236500000000 ] - [ 0.0018822300000000, -0.0087777600000000, -0.0024033600000000 ] - [ 0.0010519200000000, 0.0030294400000000, -0.0003567200000000 ] - [ -0.0006255800000000, 0.0028039400000000, -0.0006672100000000 ] - [ 0.0002404800000000, -0.0026739600000000, 0.0006364000000000 ] - [ 0.0000270900000000, 0.0009166200000000, 0.0002524300000000 ] - [ 0.0001643500000000, 0.0012877800000000, -0.0001441700000000 ] - [ -0.0000534700000000, 0.0006794500000000, 0.0001816800000000 ] - [ -0.0011755200000000, -0.0004723200000000, -0.0015763900000000 ] - [ -0.0001349400000000, -0.0012370900000000, 0.0000839700000000 ] - [ 0.0034753300000000, -0.0032474500000000, 0.0007810800000000 ] - [ -0.0001938600000000, 0.0008735500000000, -0.0000865400000000 ] - [ 0.0039473500000000, 0.0023650300000000, -0.0057988100000000 ] - [ 0.0005099300000000, 0.0030580200000000, -0.0002940000000000 ] - [ 0.0051794500000000, -0.0180686400000000, 0.0158612900000000 ] - [ 0.0011094700000000, 0.0019161100000000, 0.0011303900000000 ] - [ -0.0010522300000000, 0.0045920500000000, 0.0014868200000000 ] - [ -0.0001597500000000, -0.0024770600000000, -0.0006805900000000 ] - [ -0.0040381100000000, 0.0006065000000000, 0.0011970700000000 ] - [ -0.0036869200000000, 0.0046155400000000, 0.0002120100000000 ] - [ 0.0006634700000000, 0.0006216200000000, -0.0008106100000000 ] - [ 0.0065394000000000, 0.0082738000000000, 0.0022735900000000 ] - [ -0.0000678200000000, 0.0033266400000000, 0.0002167100000000 ] - [ -0.0011839800000000, 0.0011110700000000, 0.0009439500000000 ] - [ -0.0001341800000000, 0.0013525600000000, 0.0009975300000000 ] - [ -0.0035637200000000, 0.0158755400000000, -0.0031822600000000 ] - [ -0.0003305500000000, 0.0034080500000000, -0.0000389100000000 ] - [ 0.0004584400000000, -0.0025816900000000, -0.0011938800000000 ] - [ -0.0003482400000000, 0.0012175900000000, -0.0003284400000000 ] - [ 0.0889763800000000, -0.1455664000000000, 0.0473719000000000 ] - [ -0.0024782900000000, -0.0019093300000000, -0.0006900000000000 ] - [ 0.0007044200000000, 0.0038265900000000, 0.0004163600000000 ] - [ -0.0016229900000000, -0.0021475100000000, -0.0000055100000000 ] - [ 0.0002515800000000, 0.0011935200000000, 0.0006552200000000 ] - [ 0.0000639000000000, -0.0030117600000000, -0.0019273400000000 ] - [ 0.0018399700000000, -0.0024232600000000, -0.0022487900000000 ] - [ 0.0038050500000000, -0.0017914500000000, 0.0007012100000000 ] - [ 0.0003234000000000, 0.0018083400000000, 0.0008930600000000 ] - [ -0.0004781600000000, 0.0014652000000000, 0.0009790500000000 ] - [ 0.0011582900000000, 0.0000538200000000, -0.0010921600000000 ] - [ -0.1242020200000000, 0.2297985500000000, -0.0829366000000000 ] - [ -0.0018472200000000, 0.0051104000000000, 0.0011883000000000 ] - [ -0.0014070700000000, -0.0040796500000000, -0.0000531200000000 ] - [ 0.0004714000000000, 0.0004779200000000, 0.0004783900000000 ] - [ 0.0011649800000000, 0.0016895200000000, -0.0013322100000000 ] - [ 0.0005455600000000, -0.0014295100000000, 0.0001139800000000 ] - [ 0.0114816700000000, 0.0009303600000000, 0.0010437100000000 ] - [ 0.0007160500000000, 0.0002168400000000, -0.0000521900000000 ] - [ 0.0005440100000000, 0.0001720100000000, -0.0006922700000000 ] - [ 0.0006909100000000, -0.0006052000000000, -0.0005680700000000 ] - [ 0.0001678100000000, -0.0006256700000000, 0.0004139500000000 ] - [ -0.0004746400000000, -0.0019212300000000, 0.0008401000000000 ] - [ 0.0009790700000000, -0.0021735400000000, 0.0010339100000000 ] - [ -0.0005870200000000, -0.0042348700000000, 0.0034323600000000 ] - [ -0.0007795400000000, -0.0009242100000000, -0.0014257300000000 ] - [ 0.0004701000000000, 0.0021481200000000, 0.0015201300000000 ] - [ -0.0000510800000000, -0.0016465800000000, 0.0001839700000000 ] - [ 0.0000879500000000, 0.0010647400000000, -0.0003829500000000 ] - [ -0.0068269800000000, -0.0053961600000000, 0.0034986800000000 ] - [ -0.0002367300000000, -0.0014750500000000, -0.0001631500000000 ] - [ -0.0001388500000000, -0.0056166400000000, -0.0018481000000000 ] - [ 0.0006977500000000, -0.0018725700000000, -0.0004542200000000 ] - [ 0.0094086800000000, -0.0455011500000000, -0.0004170600000000 ] - [ -0.0001834700000000, -0.0021520500000000, -0.0004350900000000 ] - [ 0.0004673300000000, -0.0011012100000000, 0.0001736700000000 ] - [ -0.0000746600000000, -0.0012972400000000, -0.0005073800000000 ] - [ -0.0017944100000000, -0.0010245800000000, 0.0006828300000000 ] - [ 0.0017563900000000, -0.0003922800000000, -0.0012801600000000 ] - [ 0.0034099900000000, -0.0038115300000000, -0.0003828000000000 ] - [ 0.0005202900000000, 0.0004564800000000, -0.0002141500000000 ] - [ 0.0006247900000000, 0.0050920400000000, -0.0005520200000000 ] - [ 0.0070925600000000, -0.0050132200000000, 0.0192099000000000 ] - [ -0.0000960900000000, -0.0015714900000000, 0.0000093600000000 ] - [ -0.0002472200000000, -0.0005374600000000, -0.0008076000000000 ] - [ 0.0003588600000000, -0.0008782100000000, 0.0016693300000000 ] - [ 0.0007001800000000, 0.0024084300000000, -0.0002396900000000 ] - [ -0.0013610500000000, 0.0023958800000000, 0.0007293400000000 ] - [ 0.0004631400000000, -0.0015710500000000, -0.0010832600000000 ] - [ -0.0003037000000000, -0.0027474300000000, 0.0004087700000000 ] - [ 0.0004147800000000, -0.0004258500000000, -0.0000360400000000 ] - [ -0.0005138700000000, 0.0021021600000000, 0.0010133100000000 ] - [ -0.0029304800000000, -0.0018061000000000, -0.0023518500000000 ] - [ 0.0000174300000000, -0.0007324700000000, -0.0000337300000000 ] - [ 0.0025410100000000, -0.0153188200000000, -0.0007043900000000 ] - [ 0.0003283100000000, -0.0026966800000000, 0.0000228600000000 ] - [ 0.0007944800000000, -0.0017508800000000, -0.0002010100000000 ] - [ -0.0006041900000000, -0.0020357400000000, -0.0009660200000000 ] - [ -0.0017765600000000, 0.0006835400000000, 0.0003054000000000 ] - [ -0.0005995300000000, 0.0027836100000000, -0.0001987500000000 ] - [ -0.0005913300000000, -0.0007657300000000, 0.0003826200000000 ] - [ 0.0003603300000000, -0.0012311000000000, -0.0002049400000000 ] - [ -0.0022011400000000, -0.0033350600000000, 0.0049542200000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006364500000000, 0.0009345400000000, -0.0020709100000000 ] - [ 0.0006717600000000, 0.0014542600000000, -0.0006021600000000 ] - [ -0.0001370800000000, -0.0042325600000000, -0.0017097700000000 ] - [ -0.0002207300000000, -0.0009484600000000, -0.0013182700000000 ] - [ -0.0006438000000000, -0.0010084300000000, 0.0021777400000000 ] - [ -0.0002259900000000, -0.0021686100000000, 0.0094138100000000 ] - [ 0.0001584600000000, 0.0008404400000000, 0.0005119200000000 ] - [ -0.0001879700000000, 0.0011614500000000, 0.0003173300000000 ] - [ 0.0029941500000000, -0.0005546700000000, -0.0004785800000000 ] - [ -0.0000795600000000, 0.0002954900000000, 0.0004960900000000 ] - [ -0.0000046100000000, 0.0002741800000000, -0.0001857700000000 ] - [ -0.0000756400000000, 0.0002028700000000, 0.0000418600000000 ] - [ -0.0018181200000000, 0.0000154800000000, -0.0015343700000000 ] - [ 0.0002060400000000, -0.0001190900000000, -0.0018674600000000 ] - [ 0.0005796200000000, -0.0005240100000000, 0.0046612100000000 ] - [ -0.0000559800000000, -0.0001005000000000, -0.0002379100000000 ] - [ 0.0046843700000000, 0.0068350400000000, -0.0058038900000000 ] - [ 0.0004141300000000, 0.0014731000000000, -0.0010377900000000 ] - [ 0.0059405800000000, -0.0111459300000000, 0.0304992000000000 ] - [ -0.0002163200000000, -0.0011249900000000, -0.0007794200000000 ] - [ -0.0000675100000000, 0.0011554800000000, 0.0003998000000000 ] - [ 0.0003653300000000, 0.0002995500000000, -0.0027363700000000 ] - [ -0.0011808000000000, -0.0003747200000000, 0.0019481100000000 ] - [ -0.0004968500000000, 0.0011502100000000, 0.0027054100000000 ] - [ 0.0009806500000000, 0.0011912300000000, -0.0000773400000000 ] - [ 0.0000806900000000, 0.0012154800000000, 0.0075179000000000 ] - [ 0.0001657200000000, 0.0015935100000000, -0.0005486200000000 ] - [ 0.0009003500000000, -0.0008068000000000, -0.0004769400000000 ] - [ -0.0003913700000000, -0.0004241300000000, 0.0000821100000000 ] - [ 0.0004898600000000, 0.0012654900000000, 0.0012090400000000 ] - [ -0.0000624700000000, 0.0015712800000000, -0.0002808300000000 ] - [ 0.0031696300000000, -0.0006889700000000, 0.0009259300000000 ] - [ -0.0002743000000000, 0.0005123400000000, -0.0016783900000000 ] - [ 0.0365266900000000, -0.0475650000000000, 0.0606052400000000 ] - [ -0.0032290900000000, 0.0000983500000000, -0.0005376500000000 ] - [ 0.0002313100000000, 0.0001997300000000, 0.0006975400000000 ] - [ -0.0059850300000000, 0.0000368400000000, -0.0013537500000000 ] - [ 0.0001912600000000, -0.0007358300000000, 0.0006124600000000 ] - [ -0.0002457300000000, -0.0008579100000000, -0.0089283000000000 ] - [ 0.0007389200000000, -0.0014939100000000, -0.0067289200000000 ] - [ 0.0059940300000000, -0.0039434700000000, -0.0003850900000000 ] - [ -0.0009514300000000, 0.0001181100000000, -0.0013659700000000 ] - [ -0.0012571800000000, 0.0004886400000000, 0.0029514600000000 ] - [ -0.0016830200000000, 0.0006808700000000, 0.0011947300000000 ] - [ -0.0591359300000000, 0.0845739400000000, -0.1228812700000000 ] - [ -0.0034989800000000, 0.0035138100000000, 0.0104148900000000 ] - [ -0.0003966200000000, -0.0012674200000000, -0.0007730700000000 ] - [ 0.0006485900000000, -0.0000135000000000, 0.0009855900000000 ] - [ 0.0015601600000000, 0.0013805600000000, -0.0005817100000000 ] - [ 0.0004508100000000, -0.0005306500000000, 0.0003815200000000 ] - [ 0.0005074500000000, -0.0000639500000000, -0.0080332600000000 ] - [ 0.0000759700000000, 0.0000270000000000, 0.0006438700000000 ] - [ 0.0008141400000000, -0.0004591700000000, -0.0017006800000000 ] - [ 0.0008011600000000, 0.0000447800000000, 0.0000656600000000 ] - [ -0.0001982800000000, -0.0003315600000000, -0.0006664500000000 ] - [ -0.0004267800000000, -0.0008593100000000, 0.0009512000000000 ] - [ 0.0004434300000000, -0.0009988200000000, 0.0002954100000000 ] - [ -0.0002005800000000, -0.0010586100000000, -0.0013075400000000 ] - [ 0.0002191600000000, 0.0004428700000000, -0.0010651600000000 ] - [ 0.0005716500000000, 0.0015718900000000, 0.0042482900000000 ] - [ -0.0000724700000000, -0.0008202500000000, 0.0002660200000000 ] - [ 0.0016244900000000, -0.0003527000000000, 0.0021682800000000 ] - [ -0.0045713900000000, -0.0056220300000000, -0.0022088900000000 ] - [ 0.0002076000000000, -0.0002072200000000, 0.0000508900000000 ] - [ -0.0001612000000000, -0.0004567100000000, -0.0001982100000000 ] - [ 0.0003631300000000, -0.0004200900000000, 0.0005608600000000 ] - [ -0.0002775400000000, 0.0042497900000000, -0.0077372400000000 ] - [ -0.0000171600000000, -0.0008160200000000, 0.0003605900000000 ] - [ 0.0005376400000000, -0.0007606500000000, 0.0013367400000000 ] - [ -0.0003681800000000, 0.0004396400000000, -0.0002501400000000 ] - [ -0.0020640200000000, -0.0015077800000000, 0.0001856900000000 ] - [ -0.0016844800000000, 0.0016799100000000, -0.0014132200000000 ] - [ -0.0004855100000000, -0.0004613600000000, -0.0008981400000000 ] - [ -0.0001430400000000, -0.0006209600000000, -0.0002763900000000 ] - [ 0.0081672000000000, 0.0035411100000000, 0.0040459200000000 ] - [ 0.0118375800000000, -0.0246731500000000, 0.0241206600000000 ] - [ -0.0000574400000000, 0.0001664900000000, -0.0002897700000000 ] - [ 0.0002803500000000, 0.0004143300000000, 0.0000529400000000 ] - [ 0.0004931400000000, -0.0014001000000000, 0.0023207300000000 ] - [ 0.0017319200000000, 0.0000151900000000, -0.0007827500000000 ] - [ -0.0036678700000000, -0.0009094000000000, 0.0012552400000000 ] - [ 0.0002754400000000, -0.0001592500000000, -0.0008272500000000 ] - [ 0.0001395400000000, -0.0004576700000000, -0.0003883000000000 ] - [ 0.0000789600000000, 0.0002838600000000, 0.0011882000000000 ] - [ -0.0009449300000000, 0.0009768100000000, 0.0007181700000000 ] - [ 0.0013714700000000, 0.0028477700000000, -0.0021025900000000 ] - [ -0.0000928600000000, -0.0005016600000000, 0.0000194000000000 ] - [ 0.0004058800000000, -0.0024635100000000, -0.0064957700000000 ] - [ 0.0003408300000000, -0.0006179100000000, -0.0001249400000000 ] - [ 0.0005286700000000, -0.0006103200000000, -0.0001406900000000 ] - [ -0.0004303300000000, -0.0003676800000000, -0.0006331300000000 ] - [ -0.0010782300000000, 0.0001703800000000, 0.0013954100000000 ] - [ 0.0013496300000000, 0.0000170700000000, 0.0049749000000000 ] - [ 0.0013333700000000, 0.0018702000000000, 0.0043783700000000 ] - [ 0.0005050000000000, -0.0000436100000000, -0.0002059000000000 ] - [ -0.0030470600000000, -0.0046403500000000, 0.0083526100000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006187500000000, -0.0012254600000000, 0.0018629300000000 ] - [ -0.0006681800000000, -0.0017543000000000, 0.0008091500000000 ] - [ 0.0001456700000000, 0.0038838300000000, 0.0019476000000000 ] - [ 0.0002279000000000, 0.0006222300000000, 0.0011239000000000 ] - [ 0.0006243600000000, 0.0012809000000000, -0.0023828600000000 ] - [ 0.0004199800000000, 0.0021030300000000, -0.0098367500000000 ] - [ -0.0001558200000000, -0.0005070700000000, -0.0007166500000000 ] - [ 0.0001793600000000, -0.0008332100000000, -0.0001303600000000 ] - [ -0.0028578200000000, 0.0005254900000000, 0.0000763500000000 ] - [ -0.0000518900000000, -0.0002756000000000, -0.0000593900000000 ] - [ -0.0001221300000000, -0.0002791900000000, -0.0002467800000000 ] - [ -0.0000545600000000, -0.0002139500000000, 0.0003935000000000 ] - [ 0.0019453100000000, -0.0000022000000000, 0.0010802700000000 ] - [ -0.0000842600000000, 0.0000945000000000, 0.0022987000000000 ] - [ -0.0004037100000000, 0.0005465400000000, -0.0042104300000000 ] - [ -0.0000729700000000, 0.0001233900000000, -0.0001999800000000 ] - [ -0.0049313500000000, -0.0077649900000000, 0.0059367000000000 ] - [ -0.0001761600000000, -0.0005484900000000, 0.0008656100000000 ] - [ -0.0057753200000000, 0.0109395400000000, -0.0289099500000000 ] - [ 0.0004652800000000, 0.0002254300000000, 0.0009349300000000 ] - [ 0.0002991200000000, -0.0002145200000000, -0.0002097200000000 ] - [ -0.0006013100000000, 0.0005998700000000, 0.0025535700000000 ] - [ 0.0008854400000000, -0.0005012000000000, -0.0020964700000000 ] - [ 0.0007369700000000, -0.0020350000000000, -0.0028573500000000 ] - [ -0.0005400900000000, -0.0004502700000000, 0.0000075300000000 ] - [ -0.0005243100000000, -0.0005160100000000, -0.0074423800000000 ] - [ 0.0000316900000000, -0.0000186900000000, 0.0004365200000000 ] - [ -0.0013605800000000, 0.0015553200000000, 0.0004110400000000 ] - [ -0.0000543500000000, -0.0003015500000000, -0.0001221800000000 ] - [ -0.0000723100000000, -0.0003926100000000, -0.0011914600000000 ] - [ 0.0002535800000000, 0.0000071300000000, 0.0004015300000000 ] - [ -0.0033712400000000, -0.0008835500000000, -0.0008428000000000 ] - [ -0.0001681400000000, -0.0012505500000000, 0.0017393600000000 ] - [ -0.0373668400000000, 0.0467634200000000, -0.0602922500000000 ] - [ 0.0036271600000000, -0.0008481700000000, 0.0004836900000000 ] - [ -0.0000308900000000, -0.0017434300000000, -0.0008187500000000 ] - [ 0.0057473200000000, 0.0014997000000000, 0.0014816800000000 ] - [ 0.0000037600000000, -0.0008101200000000, -0.0004960400000000 ] - [ 0.0000566100000000, 0.0023845100000000, 0.0087667500000000 ] - [ -0.0002711100000000, 0.0007529400000000, 0.0067599300000000 ] - [ -0.0070756100000000, 0.0040520300000000, 0.0009112600000000 ] - [ 0.0009245500000000, 0.0004353800000000, 0.0010723300000000 ] - [ 0.0003072000000000, -0.0005829100000000, -0.0026660000000000 ] - [ 0.0016249900000000, -0.0009750000000000, -0.0021605100000000 ] - [ 0.0586048100000000, -0.0835072400000000, 0.1214802200000000 ] - [ 0.0034106000000000, -0.0040004600000000, -0.0100011600000000 ] - [ -0.0003369500000000, 0.0012155100000000, 0.0017728400000000 ] - [ -0.0007706600000000, 0.0001307300000000, -0.0015305000000000 ] - [ -0.0020574300000000, -0.0016004800000000, 0.0008790900000000 ] - [ 0.0004806600000000, 0.0004156400000000, -0.0001113500000000 ] - [ -0.0012486400000000, 0.0000625000000000, 0.0083382700000000 ] - [ 0.0011048600000000, -0.0001797600000000, -0.0000928400000000 ] - [ -0.0007207000000000, 0.0007452000000000, 0.0007223500000000 ] - [ 0.0003762900000000, 0.0001008800000000, 0.0004638400000000 ] - [ 0.0000691800000000, 0.0002082900000000, 0.0001295300000000 ] - [ -0.0003092900000000, 0.0008951600000000, 0.0000537800000000 ] - [ 0.0000846300000000, 0.0007418100000000, 0.0000280000000000 ] - [ 0.0000625800000000, 0.0009167500000000, 0.0018937500000000 ] - [ -0.0002959600000000, -0.0001637100000000, 0.0000854100000000 ] - [ -0.0010832300000000, -0.0017875200000000, -0.0045542500000000 ] - [ 0.0001065100000000, 0.0002640800000000, -0.0005830600000000 ] - [ -0.0016474100000000, -0.0001850400000000, -0.0024824700000000 ] - [ 0.0044578500000000, 0.0053355100000000, 0.0031190600000000 ] - [ 0.0003127300000000, 0.0004389100000000, 0.0002738500000000 ] - [ 0.0002351700000000, 0.0001220200000000, 0.0011402200000000 ] - [ 0.0001583500000000, 0.0001680400000000, -0.0008852000000000 ] - [ 0.0010725800000000, -0.0046333100000000, 0.0087248800000000 ] - [ 0.0000473300000000, 0.0002569200000000, -0.0000512200000000 ] - [ 0.0006381400000000, 0.0009129700000000, -0.0018803000000000 ] - [ -0.0003620900000000, -0.0004922500000000, -0.0007478700000000 ] - [ 0.0008902800000000, 0.0013555300000000, 0.0003651100000000 ] - [ 0.0018312900000000, -0.0017970000000000, 0.0008720700000000 ] - [ -0.0006634200000000, 0.0002706700000000, 0.0003570100000000 ] - [ 0.0008789000000000, 0.0005799800000000, -0.0007187400000000 ] - [ -0.0090046900000000, -0.0035865900000000, -0.0042994400000000 ] - [ -0.0120594500000000, 0.0255570400000000, -0.0240747100000000 ] - [ 0.0000902700000000, 0.0003704100000000, 0.0006121800000000 ] - [ -0.0001454600000000, -0.0002990400000000, -0.0006105500000000 ] - [ -0.0005722000000000, 0.0016961800000000, -0.0013557800000000 ] - [ -0.0009818100000000, 0.0000422100000000, -0.0002278500000000 ] - [ 0.0027428000000000, 0.0010286100000000, -0.0015101300000000 ] - [ -0.0002400900000000, 0.0006954200000000, 0.0005090600000000 ] - [ 0.0003808700000000, 0.0006831900000000, 0.0000692600000000 ] - [ 0.0000531600000000, -0.0001662000000000, -0.0006473400000000 ] - [ 0.0004205900000000, -0.0007225900000000, -0.0003759800000000 ] - [ -0.0012460800000000, -0.0029483600000000, 0.0026617700000000 ] - [ 0.0001705000000000, 0.0002078000000000, -0.0009779700000000 ] - [ 0.0007423900000000, 0.0023293200000000, 0.0059115000000000 ] - [ 0.0005876400000000, 0.0007116500000000, 0.0003961800000000 ] - [ 0.0004077200000000, 0.0004937400000000, -0.0001311700000000 ] - [ -0.0003057400000000, 0.0003951200000000, -0.0003754700000000 ] - [ -0.0001167100000000, -0.0000188800000000, -0.0019292800000000 ] - [ -0.0006195900000000, 0.0000345500000000, -0.0039598300000000 ] - [ -0.0012710200000000, -0.0016010700000000, -0.0034105200000000 ] - [ 0.0004274500000000, 0.0001396700000000, -0.0000629400000000 ] - [ 0.0028784900000000, 0.0047003300000000, -0.0077370400000000 ]- atom: 47 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003191700000000, -0.0004026500000000, -0.0003986200000000 ] - [ 0.0031108900000000, -0.0005052800000000, 0.0015090000000000 ] - [ 0.0000507400000000, -0.0001095700000000, -0.0000305700000000 ] - [ -0.0000413700000000, -0.0000709200000000, -0.0000212600000000 ] - [ -0.0012439300000000, 0.0020127700000000, -0.0008866800000000 ] - [ 0.0008546200000000, -0.0008194300000000, 0.0022486500000000 ] - [ -0.0014170400000000, 0.0023161700000000, 0.0005659600000000 ] - [ 0.0003856200000000, 0.0000480600000000, -0.0004394700000000 ] - [ 0.0000072900000000, 0.0004342300000000, -0.0001452000000000 ] - [ 0.0035987400000000, 0.0005171700000000, 0.0002568400000000 ] - [ -0.0000120100000000, 0.0010072000000000, -0.0017241600000000 ] - [ -0.0001396400000000, -0.0002027300000000, 0.0004132400000000 ] - [ 0.0000924900000000, 0.0001200600000000, -0.0002097600000000 ] - [ 0.0000016100000000, 0.0000063500000000, 0.0002631000000000 ] - [ -0.0000231300000000, -0.0000371800000000, 0.0001992500000000 ] - [ -0.0002407200000000, -0.0001462700000000, 0.0008974200000000 ] - [ 0.0000066500000000, -0.0002446800000000, 0.0003089500000000 ] - [ 0.0000399500000000, 0.0004079400000000, 0.0003221100000000 ] - [ 0.0022001400000000, -0.0022849800000000, -0.0035338900000000 ] - [ 0.0017101000000000, -0.0021348300000000, -0.0023060800000000 ] - [ 0.0008659400000000, -0.0013670400000000, 0.0008510100000000 ] - [ -0.0005729300000000, 0.0011052000000000, 0.0001988000000000 ] - [ -0.0003751100000000, -0.0002302200000000, -0.0002773900000000 ] - [ -0.0106015700000000, -0.0017690300000000, -0.0016779500000000 ] - [ -0.0000230900000000, 0.0005648700000000, 0.0002854500000000 ] - [ 0.0425912200000000, 0.0350239400000000, -0.0084049700000000 ] - [ 0.0008234000000000, 0.0000838200000000, 0.0000698700000000 ] - [ -0.0013399400000000, 0.0003225000000000, 0.0008223000000000 ] - [ -0.0007137200000000, -0.0002930300000000, -0.0002887200000000 ] - [ 0.0009194400000000, 0.0002457600000000, -0.0001086900000000 ] - [ -0.0030362800000000, 0.0010291400000000, 0.0000034000000000 ] - [ -0.0004089700000000, -0.0004794700000000, 0.0000646000000000 ] - [ -0.0000647200000000, -0.0004396500000000, 0.0001914900000000 ] - [ 0.0006731400000000, -0.0009004200000000, 0.0001073100000000 ] - [ -0.0023197300000000, 0.0011735800000000, 0.0017203100000000 ] - [ 0.0567677700000000, -0.0420926100000000, -0.0250672200000000 ] - [ -0.0006642000000000, 0.0012810200000000, 0.0000854400000000 ] - [ -0.0013526500000000, -0.0011028200000000, 0.0003797400000000 ] - [ 0.0001282800000000, 0.0009573000000000, -0.0002269900000000 ] - [ 0.0013235500000000, -0.0001250500000000, 0.0001145800000000 ] - [ 0.0019304900000000, 0.0001644800000000, 0.0010535400000000 ] - [ 0.0001575100000000, 0.0000817900000000, -0.0001492500000000 ] - [ -0.0006454900000000, -0.0002514300000000, 0.0002110500000000 ] - [ 0.0002917500000000, -0.0000806900000000, -0.0008096100000000 ] - [ -0.0012929400000000, 0.0011572200000000, -0.0001929000000000 ] - [ -0.0006747300000000, -0.0000646800000000, 0.0003401000000000 ] - [ -0.1113659400000000, 0.0094134600000000, 0.0470777400000000 ] - [ 0.0010288700000000, -0.0005029400000000, -0.0008414700000000 ] - [ -0.0001908500000000, -0.0003592300000000, 0.0002242700000000 ] - [ 0.0001289900000000, 0.0000538200000000, -0.0000433600000000 ] - [ -0.0007856100000000, -0.0001884600000000, 0.0001748100000000 ] - [ 0.0013203500000000, -0.0001700500000000, 0.0004663600000000 ] - [ 0.0054627500000000, -0.0020439700000000, -0.0018526900000000 ] - [ 0.0009782900000000, 0.0003024800000000, 0.0003403800000000 ] - [ 0.0003352700000000, -0.0003173200000000, -0.0004032300000000 ] - [ -0.0004643200000000, 0.0002806600000000, 0.0003772200000000 ] - [ 0.0022196200000000, -0.0004553000000000, 0.0015231700000000 ] - [ -0.0005242300000000, -0.0003430300000000, 0.0002999400000000 ] - [ 0.0002024500000000, -0.0000920300000000, -0.0001538000000000 ] - [ -0.0003487800000000, -0.0002300700000000, -0.0002212200000000 ] - [ 0.0007521700000000, -0.0002402200000000, -0.0003258400000000 ] - [ 0.0001711600000000, -0.0005101200000000, -0.0001373600000000 ] - [ -0.0069145600000000, -0.0079698600000000, -0.0024481000000000 ] - [ 0.0008184400000000, 0.0002733700000000, -0.0003521900000000 ] - [ -0.0007713000000000, -0.0003339900000000, 0.0006179900000000 ] - [ -0.0005081600000000, 0.0008415600000000, -0.0011419500000000 ] - [ 0.0002053800000000, 0.0000876200000000, 0.0005229400000000 ] - [ -0.0009420300000000, 0.0000290400000000, 0.0003181000000000 ] - [ 0.0004597400000000, 0.0000869200000000, -0.0003400000000000 ] - [ 0.0000317100000000, 0.0000820300000000, -0.0007487200000000 ] - [ -0.0005050900000000, -0.0002831500000000, -0.0001132000000000 ] - [ 0.0015590200000000, 0.0003303300000000, -0.0013922900000000 ] - [ -0.0007245000000000, 0.0003540800000000, -0.0001234300000000 ] - [ 0.0004386100000000, -0.0002401200000000, -0.0005449800000000 ] - [ -0.0000634900000000, -0.0000387100000000, -0.0000022500000000 ] - [ -0.0002323700000000, 0.0002883400000000, 0.0000699600000000 ] - [ -0.0069203400000000, -0.0013575000000000, -0.0036130400000000 ] - [ 0.0001644800000000, 0.0000072700000000, -0.0002165800000000 ] - [ -0.0000946900000000, 0.0001692900000000, 0.0003740900000000 ] - [ 0.0008948100000000, -0.0008186000000000, -0.0008388600000000 ] - [ -0.0002653700000000, 0.0000265700000000, -0.0001562600000000 ] - [ 0.0030527700000000, 0.0002797800000000, -0.0005685400000000 ] - [ -0.0062543900000000, 0.0092650100000000, 0.0005182400000000 ] - [ -0.0000696000000000, 0.0002135100000000, 0.0001199400000000 ] - [ 0.0000126000000000, -0.0001704000000000, 0.0001658400000000 ] - [ -0.0074773000000000, -0.0057072900000000, 0.0053648700000000 ] - [ 0.0001716100000000, -0.0001114900000000, -0.0006237600000000 ] - [ 0.0151973300000000, 0.0207904600000000, -0.0015458000000000 ] - [ 0.0174693700000000, -0.0160429300000000, -0.0051050300000000 ] - [ 0.0022679200000000, 0.0015659500000000, -0.0013495100000000 ] - [ 0.0005213100000000, 0.0000392500000000, -0.0000151600000000 ] - [ -0.0010868800000000, -0.0005786600000000, -0.0012271400000000 ] - [ 0.0000558200000000, -0.0001814600000000, 0.0003619100000000 ] - [ -0.0005414600000000, 0.0003212300000000, 0.0002467900000000 ] - [ 0.0011231800000000, 0.0005064800000000, 0.0001524700000000 ] - [ -0.0010010200000000, -0.0002275100000000, 0.0005446400000000 ]- atom: 47 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003187200000000, 0.0000860900000000, 0.0001941900000000 ] - [ -0.0031298800000000, 0.0001862100000000, -0.0012880500000000 ] - [ -0.0000433900000000, -0.0002037100000000, 0.0002302200000000 ] - [ 0.0000449500000000, -0.0002429100000000, -0.0001784700000000 ] - [ 0.0012309800000000, -0.0017127500000000, 0.0006951800000000 ] - [ -0.0008323500000000, 0.0011359700000000, -0.0020474500000000 ] - [ 0.0014125700000000, -0.0019882300000000, -0.0007597700000000 ] - [ -0.0004013800000000, 0.0002585800000000, 0.0006314900000000 ] - [ 0.0001194700000000, -0.0004420400000000, -0.0002870000000000 ] - [ -0.0042112200000000, -0.0007290600000000, 0.0001485700000000 ] - [ -0.0001124000000000, -0.0010173300000000, 0.0012836600000000 ] - [ 0.0000070800000000, 0.0001892000000000, 0.0000211000000000 ] - [ 0.0000372900000000, -0.0001042500000000, -0.0002265200000000 ] - [ 0.0001283300000000, -0.0000210000000000, 0.0001719700000000 ] - [ 0.0001530600000000, 0.0000510000000000, 0.0002365200000000 ] - [ 0.0001211500000000, 0.0001611200000000, -0.0013314200000000 ] - [ -0.0002426000000000, -0.0006647100000000, -0.0001380300000000 ] - [ 0.0002037300000000, 0.0005084100000000, -0.0004936100000000 ] - [ -0.0024078500000000, 0.0031933900000000, 0.0037050500000000 ] - [ -0.0015053600000000, 0.0012149700000000, 0.0024745400000000 ] - [ -0.0006373500000000, 0.0022762800000000, -0.0006577900000000 ] - [ 0.0003298000000000, -0.0001959200000000, -0.0003738700000000 ] - [ 0.0001305800000000, -0.0006793700000000, 0.0001075600000000 ] - [ 0.0108487000000000, 0.0008400800000000, 0.0015075700000000 ] - [ 0.0004638900000000, 0.0001776200000000, -0.0003416500000000 ] - [ -0.0436741700000000, -0.0344497500000000, 0.0085269900000000 ] - [ -0.0006253200000000, 0.0014767400000000, -0.0001920700000000 ] - [ 0.0008939000000000, 0.0004111700000000, -0.0008742100000000 ] - [ 0.0002687500000000, -0.0004385300000000, 0.0002299800000000 ] - [ -0.0004697900000000, 0.0004921400000000, 0.0001670200000000 ] - [ 0.0032369600000000, 0.0005371200000000, 0.0001061800000000 ] - [ 0.0002134300000000, -0.0010796600000000, 0.0000533200000000 ] - [ -0.0003756800000000, -0.0003019800000000, -0.0001348400000000 ] - [ -0.0008657100000000, -0.0006551800000000, -0.0002245100000000 ] - [ 0.0027630600000000, -0.0019326500000000, -0.0017978500000000 ] - [ -0.0566151600000000, 0.0392377200000000, 0.0242720600000000 ] - [ 0.0004690300000000, 0.0002756300000000, 0.0000321100000000 ] - [ 0.0015493100000000, -0.0004552800000000, -0.0002424400000000 ] - [ -0.0003237200000000, 0.0006038200000000, 0.0001100900000000 ] - [ -0.0008816200000000, -0.0006138200000000, -0.0000621600000000 ] - [ -0.0031116700000000, -0.0000034400000000, -0.0005009800000000 ] - [ -0.0001900700000000, 0.0004637700000000, -0.0001702400000000 ] - [ -0.0002847900000000, 0.0001470000000000, 0.0000589100000000 ] - [ -0.0003688200000000, -0.0002082900000000, -0.0001541700000000 ] - [ 0.0007597500000000, -0.0009131800000000, -0.0001332700000000 ] - [ 0.0006378200000000, -0.0004819800000000, -0.0000219400000000 ] - [ 0.1112863200000000, -0.0077149800000000, -0.0455277100000000 ] - [ -0.0011586100000000, 0.0006225200000000, 0.0003002200000000 ] - [ -0.0003325300000000, 0.0001172600000000, 0.0000998400000000 ] - [ 0.0007985800000000, -0.0001581800000000, 0.0003159300000000 ] - [ -0.0001440600000000, 0.0002885300000000, 0.0000953900000000 ] - [ -0.0001400100000000, 0.0000195900000000, 0.0000745600000000 ] - [ -0.0054236500000000, 0.0023650200000000, 0.0009100200000000 ] - [ 0.0001974700000000, -0.0001511800000000, 0.0002025100000000 ] - [ -0.0004628300000000, 0.0001986300000000, -0.0001502400000000 ] - [ -0.0002693100000000, -0.0002384000000000, 0.0006270400000000 ] - [ -0.0016947000000000, 0.0002112000000000, -0.0011904700000000 ] - [ 0.0003851900000000, 0.0002253900000000, 0.0002512300000000 ] - [ -0.0002786000000000, 0.0003787100000000, -0.0008088200000000 ] - [ -0.0001770200000000, -0.0000138900000000, -0.0001038100000000 ] - [ -0.0007212300000000, -0.0003087700000000, 0.0000122000000000 ] - [ -0.0002039700000000, -0.0000354900000000, -0.0001816100000000 ] - [ 0.0068825700000000, 0.0076397100000000, 0.0034235000000000 ] - [ -0.0002945800000000, -0.0000338800000000, 0.0006699300000000 ] - [ 0.0008435400000000, 0.0000417800000000, 0.0003447100000000 ] - [ 0.0010362800000000, -0.0010864700000000, 0.0008271300000000 ] - [ 0.0005267200000000, -0.0001304800000000, 0.0004776000000000 ] - [ 0.0009748900000000, -0.0005765800000000, 0.0000013700000000 ] - [ 0.0007087000000000, 0.0000654600000000, -0.0002027100000000 ] - [ -0.0007652700000000, -0.0001195600000000, -0.0002570700000000 ] - [ -0.0006663200000000, 0.0001266200000000, 0.0006545300000000 ] - [ -0.0014241200000000, -0.0004412700000000, 0.0008331500000000 ] - [ -0.0004463100000000, -0.0005017900000000, -0.0004215900000000 ] - [ 0.0002958200000000, 0.0001961900000000, -0.0004568200000000 ] - [ -0.0008700000000000, -0.0000653700000000, -0.0002676900000000 ] - [ 0.0001974900000000, 0.0002558800000000, 0.0002504900000000 ] - [ 0.0069080900000000, 0.0019401700000000, 0.0039797400000000 ] - [ -0.0000298800000000, 0.0001074300000000, -0.0003336100000000 ] - [ 0.0000171700000000, 0.0001227800000000, 0.0005900200000000 ] - [ -0.0001583900000000, 0.0008702800000000, -0.0001607200000000 ] - [ -0.0006669800000000, 0.0000772000000000, -0.0001132800000000 ] - [ -0.0030269500000000, 0.0002635400000000, 0.0002364600000000 ] - [ 0.0068002600000000, -0.0089738000000000, -0.0008318100000000 ] - [ 0.0002026600000000, -0.0000957300000000, 0.0004311500000000 ] - [ -0.0005363600000000, 0.0004128700000000, 0.0001599700000000 ] - [ 0.0076559600000000, 0.0055057300000000, -0.0047747700000000 ] - [ -0.0000919000000000, -0.0001808300000000, -0.0003388200000000 ] - [ -0.0138269500000000, -0.0206375900000000, 0.0009764400000000 ] - [ -0.0162400000000000, 0.0158466400000000, 0.0053089400000000 ] - [ -0.0013361900000000, -0.0016851200000000, 0.0010919300000000 ] - [ -0.0012545500000000, -0.0000043700000000, -0.0009843300000000 ] - [ -0.0000819700000000, 0.0007343900000000, 0.0006903900000000 ] - [ 0.0006775200000000, 0.0002223100000000, 0.0006406700000000 ] - [ 0.0006164500000000, -0.0000315400000000, 0.0007218200000000 ] - [ -0.0001849400000000, -0.0004051900000000, -0.0004325400000000 ] - [ 0.0008645400000000, 0.0003456300000000, 0.0000075600000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002246900000000, 0.0025002900000000, -0.0004042100000000 ] - [ 0.0001936400000000, 0.0086455500000000, -0.0016714500000000 ] - [ 0.0001071900000000, -0.0030389400000000, 0.0004383600000000 ] - [ -0.0002373900000000, -0.0023260600000000, -0.0000708500000000 ] - [ 0.0049394500000000, -0.0027328900000000, 0.0013558800000000 ] - [ -0.0029032300000000, -0.0021712400000000, 0.0036692400000000 ] - [ 0.0020178000000000, -0.0021617400000000, -0.0008992800000000 ] - [ -0.0021895200000000, -0.0038716700000000, -0.0049727500000000 ] - [ 0.0013216100000000, -0.0025592600000000, -0.0011031000000000 ] - [ -0.0003911300000000, 0.0053886100000000, 0.0006977300000000 ] - [ 0.0013788700000000, -0.0005315500000000, 0.0016059000000000 ] - [ -0.0002535800000000, 0.0003342400000000, 0.0001085100000000 ] - [ 0.0001260200000000, -0.0010662800000000, -0.0000287900000000 ] - [ -0.0000762700000000, -0.0004215700000000, 0.0001966500000000 ] - [ -0.0001745800000000, -0.0012196700000000, 0.0002347000000000 ] - [ 0.0009108800000000, 0.0014951500000000, -0.0015110700000000 ] - [ -0.0000421900000000, -0.0044698000000000, -0.0002654200000000 ] - [ 0.0002201100000000, -0.0001314800000000, -0.0003924700000000 ] - [ -0.0070946700000000, -0.0044207900000000, -0.0057362900000000 ] - [ -0.0017383100000000, 0.0127114000000000, 0.0012233000000000 ] - [ -0.0026606400000000, -0.0070959500000000, 0.0100305100000000 ] - [ 0.0003366400000000, 0.0000775800000000, 0.0000030200000000 ] - [ -0.0008468500000000, -0.0054896000000000, -0.0000461700000000 ] - [ -0.0006045100000000, 0.0127601700000000, 0.0010549000000000 ] - [ -0.0000729900000000, -0.0017337300000000, -0.0008596500000000 ] - [ 0.0322054300000000, 0.1726480000000000, -0.0256197800000000 ] - [ -0.0000847900000000, 0.0029215900000000, 0.0016824500000000 ] - [ 0.0002033400000000, 0.0029816400000000, 0.0011797400000000 ] - [ -0.0009406000000000, -0.0017017200000000, 0.0004408300000000 ] - [ 0.0020723100000000, -0.0056916100000000, -0.0002046600000000 ] - [ -0.0019806200000000, 0.0020246700000000, 0.0008626600000000 ] - [ -0.0002074900000000, -0.0031108200000000, 0.0002379600000000 ] - [ 0.0005278500000000, -0.0015722400000000, 0.0003863500000000 ] - [ 0.0002122500000000, -0.0065320900000000, 0.0005841500000000 ] - [ 0.0003401300000000, 0.0003310500000000, -0.0014072000000000 ] - [ -0.0355540900000000, 0.1030129200000000, 0.0374401300000000 ] - [ -0.0009355300000000, -0.0014689200000000, -0.0006812400000000 ] - [ -0.0006003700000000, 0.0015106100000000, -0.0009706600000000 ] - [ -0.0001680900000000, -0.0012312700000000, -0.0021104200000000 ] - [ 0.0007068500000000, 0.0002948700000000, -0.0009668500000000 ] - [ 0.0009979700000000, -0.0016705000000000, 0.0010608700000000 ] - [ 0.0001545200000000, 0.0022279200000000, 0.0000735500000000 ] - [ -0.0007972100000000, 0.0009477100000000, 0.0005274800000000 ] - [ 0.0000716500000000, -0.0007767800000000, -0.0008195800000000 ] - [ 0.0000334700000000, 0.0041804500000000, -0.0014071400000000 ] - [ -0.0001238500000000, 0.0024151700000000, 0.0025189100000000 ] - [ 0.0047523300000000, -0.3907755700000000, -0.0267727100000000 ] - [ -0.0000767600000000, -0.0006900100000000, 0.0005753900000000 ] - [ 0.0001875200000000, 0.0019342700000000, -0.0002185600000000 ] - [ -0.0001266600000000, -0.0008731300000000, 0.0000916700000000 ] - [ -0.0011141400000000, 0.0033616600000000, -0.0002084700000000 ] - [ 0.0001706600000000, -0.0016358900000000, -0.0009715000000000 ] - [ -0.0024371700000000, -0.0015850600000000, -0.0000698600000000 ] - [ 0.0022095900000000, 0.0018484500000000, 0.0001281100000000 ] - [ 0.0005779200000000, 0.0015646600000000, 0.0000747500000000 ] - [ -0.0006253500000000, 0.0001778200000000, 0.0007627100000000 ] - [ 0.0002429800000000, -0.0025033000000000, 0.0001478800000000 ] - [ -0.0009023900000000, 0.0025825400000000, 0.0011041200000000 ] - [ -0.0001105800000000, 0.0014664100000000, -0.0005608400000000 ] - [ 0.0002962300000000, 0.0018199400000000, 0.0007169900000000 ] - [ 0.0006408700000000, -0.0008507000000000, -0.0007259400000000 ] - [ 0.0001662000000000, 0.0005887100000000, 0.0001764700000000 ] - [ 0.0010754900000000, 0.0294045700000000, 0.0121798300000000 ] - [ -0.0002938900000000, -0.0003586900000000, 0.0007647200000000 ] - [ -0.0013515400000000, 0.0029894000000000, -0.0003168800000000 ] - [ 0.0014723000000000, -0.0028763200000000, -0.0001549400000000 ] - [ 0.0002588900000000, 0.0042311700000000, 0.0008697300000000 ] - [ -0.0002733900000000, -0.0014324700000000, -0.0030594800000000 ] - [ 0.0002323800000000, 0.0009112800000000, -0.0004603600000000 ] - [ -0.0002658100000000, -0.0027729600000000, -0.0001370100000000 ] - [ -0.0003404700000000, 0.0009981400000000, 0.0007449500000000 ] - [ 0.0009219500000000, -0.0017535500000000, -0.0012749400000000 ] - [ 0.0002080900000000, 0.0049021700000000, -0.0002243800000000 ] - [ 0.0005848800000000, 0.0021053400000000, -0.0006478900000000 ] - [ 0.0007661700000000, 0.0021449500000000, 0.0003274300000000 ] - [ 0.0002761100000000, 0.0028354300000000, -0.0007285500000000 ] - [ -0.0025657800000000, -0.0008510000000000, 0.0176588900000000 ] - [ 0.0003177800000000, 0.0008524700000000, -0.0005410700000000 ] - [ -0.0004672400000000, 0.0016979300000000, 0.0007163300000000 ] - [ -0.0004806600000000, 0.0009337900000000, 0.0004061200000000 ] - [ -0.0003078600000000, 0.0016826600000000, -0.0003829500000000 ] - [ 0.0001572300000000, -0.0020676900000000, -0.0001517200000000 ] - [ 0.0040908600000000, 0.0455912300000000, 0.0042198200000000 ] - [ -0.0003867000000000, 0.0018810800000000, -0.0010149100000000 ] - [ -0.0009369400000000, 0.0013983100000000, -0.0003063800000000 ] - [ -0.0001075400000000, 0.0154276800000000, -0.0208239100000000 ] - [ 0.0005176900000000, 0.0006569100000000, -0.0001082500000000 ] - [ 0.0209124800000000, 0.0084505200000000, -0.0023707200000000 ] - [ -0.0194635400000000, 0.0031276300000000, 0.0041916100000000 ] - [ 0.0027831800000000, -0.0014079500000000, -0.0022052500000000 ] - [ -0.0003888700000000, 0.0002520400000000, -0.0010505900000000 ] - [ -0.0009242300000000, -0.0009927100000000, 0.0001588000000000 ] - [ 0.0001641100000000, 0.0003814200000000, 0.0003541000000000 ] - [ 0.0001782600000000, -0.0019531200000000, 0.0003147700000000 ] - [ 0.0012532700000000, -0.0017244500000000, 0.0009827900000000 ] - [ 0.0003573100000000, -0.0013074000000000, 0.0023553600000000 ]- atom: 47 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002192000000000, -0.0028106000000000, 0.0002053400000000 ] - [ -0.0001747700000000, -0.0089306400000000, 0.0018243600000000 ] - [ -0.0001045700000000, 0.0027172300000000, -0.0002406400000000 ] - [ 0.0002435100000000, 0.0020071300000000, -0.0001310800000000 ] - [ -0.0049107900000000, 0.0030483600000000, -0.0015449600000000 ] - [ 0.0028991000000000, 0.0024850300000000, -0.0034603100000000 ] - [ -0.0020172600000000, 0.0024607000000000, 0.0006987200000000 ] - [ 0.0021834100000000, 0.0041762100000000, 0.0051943400000000 ] - [ -0.0011850700000000, 0.0025376900000000, 0.0006643100000000 ] - [ 0.0001874600000000, -0.0053946200000000, -0.0002667400000000 ] - [ -0.0015109600000000, 0.0005106200000000, -0.0020371200000000 ] - [ 0.0001224700000000, -0.0003528400000000, 0.0003268000000000 ] - [ 0.0000050300000000, 0.0010797000000000, -0.0004056500000000 ] - [ 0.0002045700000000, 0.0004078900000000, 0.0002382400000000 ] - [ 0.0003024100000000, 0.0012312300000000, 0.0002009300000000 ] - [ -0.0010306300000000, -0.0014744400000000, 0.0010680200000000 ] - [ -0.0002001800000000, 0.0035493500000000, 0.0004373500000000 ] - [ 0.0000201500000000, 0.0010318900000000, 0.0002192000000000 ] - [ 0.0068060300000000, 0.0053339900000000, 0.0058875700000000 ] - [ 0.0019694900000000, -0.0135647800000000, -0.0010810100000000 ] - [ 0.0029079100000000, 0.0080103100000000, -0.0099028600000000 ] - [ -0.0005762500000000, 0.0008474800000000, -0.0001703400000000 ] - [ 0.0006157500000000, 0.0045721300000000, -0.0001232100000000 ] - [ 0.0008434200000000, -0.0136353800000000, -0.0012274500000000 ] - [ 0.0005192100000000, 0.0024683500000000, 0.0008030200000000 ] - [ -0.0293937000000000, -0.1604454200000000, 0.0232149200000000 ] - [ 0.0002844000000000, -0.0013733000000000, -0.0018041300000000 ] - [ -0.0006491400000000, -0.0022329700000000, -0.0012340800000000 ] - [ 0.0005021200000000, 0.0009529700000000, -0.0004981800000000 ] - [ -0.0016413600000000, 0.0064379700000000, 0.0002642500000000 ] - [ 0.0021717400000000, -0.0004706200000000, -0.0007425200000000 ] - [ 0.0000102800000000, 0.0015482600000000, -0.0001176500000000 ] - [ -0.0009731100000000, 0.0008214000000000, -0.0003316800000000 ] - [ -0.0004122500000000, 0.0049610000000000, -0.0006961900000000 ] - [ 0.0000983400000000, -0.0010518800000000, 0.0013484400000000 ] - [ 0.0392610400000000, -0.1100236600000000, -0.0412602800000000 ] - [ 0.0007358800000000, 0.0030295800000000, 0.0007942300000000 ] - [ 0.0007913500000000, -0.0030685800000000, 0.0010813200000000 ] - [ -0.0000275300000000, 0.0027921100000000, 0.0019805100000000 ] - [ -0.0002546700000000, -0.0010241900000000, 0.0010247100000000 ] - [ -0.0021579500000000, 0.0018096000000000, -0.0005169700000000 ] - [ -0.0001882300000000, -0.0016795900000000, -0.0003926400000000 ] - [ -0.0001366700000000, -0.0010536200000000, -0.0002549200000000 ] - [ -0.0001465500000000, 0.0004804000000000, -0.0001436900000000 ] - [ -0.0005521100000000, -0.0039355700000000, 0.0010757200000000 ] - [ 0.0000929700000000, -0.0029532800000000, -0.0021891200000000 ] - [ -0.0123595000000000, 0.3846433700000000, 0.0342645500000000 ] - [ -0.0000457600000000, 0.0007922500000000, -0.0011249400000000 ] - [ -0.0007119500000000, -0.0021736300000000, 0.0005437300000000 ] - [ 0.0010550700000000, 0.0007711200000000, 0.0001817400000000 ] - [ 0.0001805600000000, -0.0032499300000000, 0.0004740900000000 ] - [ 0.0010065500000000, 0.0014739000000000, 0.0015120700000000 ] - [ 0.0025257200000000, 0.0018499700000000, -0.0008982600000000 ] - [ -0.0010401500000000, -0.0016942400000000, 0.0004163200000000 ] - [ -0.0007145300000000, -0.0016773100000000, -0.0006287700000000 ] - [ -0.0001067300000000, -0.0001250300000000, 0.0002394500000000 ] - [ 0.0002781600000000, 0.0022598200000000, 0.0001743700000000 ] - [ 0.0007748300000000, -0.0026960400000000, -0.0005581500000000 ] - [ 0.0000319300000000, -0.0011700400000000, -0.0004026800000000 ] - [ -0.0008189100000000, -0.0020588100000000, -0.0010373400000000 ] - [ -0.0006061900000000, 0.0003061400000000, 0.0004074100000000 ] - [ -0.0001975200000000, -0.0011381600000000, -0.0004901300000000 ] - [ -0.0011567500000000, -0.0290929300000000, -0.0109599800000000 ] - [ 0.0008167100000000, 0.0006037200000000, -0.0004363500000000 ] - [ 0.0014394800000000, -0.0032797700000000, 0.0012836400000000 ] - [ -0.0009517600000000, 0.0026399900000000, -0.0001722000000000 ] - [ 0.0004772900000000, -0.0042681100000000, 0.0001323800000000 ] - [ 0.0003105100000000, 0.0009006200000000, 0.0033808700000000 ] - [ 0.0009449200000000, -0.0007534300000000, -0.0000818900000000 ] - [ -0.0004674400000000, 0.0027230600000000, -0.0008641700000000 ] - [ -0.0008353700000000, -0.0011462100000000, -0.0002015600000000 ] - [ -0.0007840600000000, 0.0016289000000000, 0.0007205900000000 ] - [ -0.0013886700000000, -0.0050715500000000, -0.0003201000000000 ] - [ 0.0001489700000000, -0.0021442000000000, -0.0003556900000000 ] - [ -0.0016917900000000, -0.0022437300000000, -0.0005956400000000 ] - [ -0.0003070700000000, -0.0022841500000000, 0.0010404500000000 ] - [ 0.0026041200000000, 0.0014894600000000, -0.0173226800000000 ] - [ -0.0001842100000000, -0.0007308400000000, -0.0000085700000000 ] - [ 0.0003920500000000, -0.0014030900000000, 0.0002439900000000 ] - [ 0.0012085600000000, -0.0009000200000000, -0.0014056200000000 ] - [ -0.0006229900000000, -0.0015761600000000, 0.0001109200000000 ] - [ -0.0001177800000000, 0.0026124100000000, -0.0001629400000000 ] - [ -0.0036773500000000, -0.0462447800000000, -0.0046649000000000 ] - [ 0.0005221600000000, -0.0017639300000000, 0.0015710200000000 ] - [ 0.0004123500000000, -0.0011580600000000, 0.0006253100000000 ] - [ 0.0002351900000000, -0.0154010200000000, 0.0210790100000000 ] - [ -0.0004436800000000, -0.0009455700000000, -0.0008546600000000 ] - [ -0.0195427900000000, -0.0085658700000000, 0.0017953000000000 ] - [ 0.0204530200000000, -0.0029483700000000, -0.0039447700000000 ] - [ -0.0018510300000000, 0.0013208700000000, 0.0019326400000000 ] - [ -0.0003457000000000, -0.0002018600000000, 0.0000473300000000 ] - [ -0.0002566000000000, 0.0011296100000000, -0.0007118900000000 ] - [ 0.0005683100000000, -0.0003471500000000, 0.0006487000000000 ] - [ -0.0001026100000000, 0.0022353900000000, 0.0006447400000000 ] - [ -0.0003169000000000, 0.0018316400000000, -0.0012466300000000 ] - [ -0.0004941600000000, 0.0014091900000000, -0.0017989900000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000114600000000, 0.0002920800000000, -0.0014324900000000 ] - [ -0.0008694900000000, 0.0007687600000000, 0.0021751500000000 ] - [ 0.0000053900000000, -0.0005046700000000, 0.0001041800000000 ] - [ -0.0000259800000000, -0.0004116600000000, -0.0004068400000000 ] - [ -0.0012004200000000, 0.0007869500000000, 0.0024764000000000 ] - [ 0.0018130700000000, 0.0012489000000000, -0.0000466000000000 ] - [ 0.0005619300000000, -0.0003784600000000, 0.0004148600000000 ] - [ -0.0015357500000000, -0.0026476600000000, -0.0000115400000000 ] - [ 0.0004690700000000, -0.0010504200000000, -0.0004010000000000 ] - [ 0.0004090400000000, 0.0008108800000000, 0.0031910400000000 ] - [ -0.0006874800000000, 0.0007676600000000, 0.0001604200000000 ] - [ -0.0000660400000000, 0.0001201000000000, -0.0005000600000000 ] - [ 0.0000303500000000, 0.0000592400000000, -0.0003293600000000 ] - [ 0.0000550200000000, -0.0000491000000000, -0.0000459300000000 ] - [ 0.0000596200000000, -0.0001068900000000, 0.0003810400000000 ] - [ 0.0015609100000000, 0.0003942000000000, -0.0012941200000000 ] - [ -0.0001045900000000, -0.0008201900000000, -0.0003210100000000 ] - [ 0.0002682200000000, 0.0004436200000000, -0.0010655900000000 ] - [ -0.0033720300000000, -0.0013872000000000, 0.0003850700000000 ] - [ -0.0042213900000000, 0.0030057300000000, -0.0105539600000000 ] - [ -0.0001791100000000, 0.0022627700000000, 0.0017919000000000 ] - [ 0.0000347100000000, -0.0000002600000000, -0.0021620800000000 ] - [ -0.0001393800000000, -0.0008866500000000, 0.0004975900000000 ] - [ 0.0008538700000000, 0.0007878900000000, 0.0021105100000000 ] - [ 0.0001529300000000, 0.0000884700000000, -0.0002991700000000 ] - [ -0.0097994200000000, -0.0275261800000000, 0.0418042900000000 ] - [ -0.0004713700000000, 0.0011705900000000, -0.0034389900000000 ] - [ -0.0011540300000000, 0.0009031000000000, -0.0001863400000000 ] - [ -0.0000990300000000, -0.0000062500000000, 0.0000310900000000 ] - [ 0.0002179800000000, -0.0001053000000000, 0.0006622600000000 ] - [ 0.0018618600000000, 0.0014043500000000, -0.0004139700000000 ] - [ 0.0000029700000000, -0.0008325300000000, 0.0001489500000000 ] - [ -0.0001753900000000, -0.0004252700000000, -0.0005452300000000 ] - [ -0.0000513600000000, -0.0011811900000000, 0.0008007100000000 ] - [ 0.0015080600000000, -0.0013251800000000, 0.0003648800000000 ] - [ -0.0231059700000000, 0.0404898700000000, 0.0584323100000000 ] - [ -0.0000901700000000, -0.0000193500000000, -0.0002868300000000 ] - [ -0.0011272700000000, -0.0005634200000000, 0.0006796300000000 ] - [ -0.0001273100000000, 0.0004504800000000, -0.0009941800000000 ] - [ -0.0003915600000000, -0.0002552500000000, -0.0034374400000000 ] - [ -0.0010805200000000, -0.0000896200000000, -0.0001174200000000 ] - [ -0.0000283400000000, 0.0002103300000000, -0.0002938200000000 ] - [ -0.0005265200000000, 0.0000951500000000, 0.0004931400000000 ] - [ 0.0000532000000000, -0.0003561800000000, 0.0002442700000000 ] - [ -0.0000442000000000, 0.0006704200000000, -0.0014334000000000 ] - [ 0.0002121100000000, 0.0004011100000000, 0.0009429500000000 ] - [ 0.0457403800000000, -0.0296060300000000, -0.1090756300000000 ] - [ -0.0021338100000000, 0.0015863900000000, 0.0003198800000000 ] - [ -0.0001572100000000, 0.0003444900000000, 0.0000319700000000 ] - [ 0.0006934000000000, -0.0001267600000000, 0.0015209700000000 ] - [ -0.0005133100000000, 0.0004239600000000, -0.0004327700000000 ] - [ 0.0021925800000000, -0.0009670100000000, 0.0009033600000000 ] - [ -0.0022379800000000, 0.0008646100000000, -0.0016784500000000 ] - [ 0.0005831300000000, -0.0001409800000000, 0.0001994500000000 ] - [ 0.0002826100000000, 0.0003539300000000, -0.0004322100000000 ] - [ -0.0004929700000000, -0.0002473900000000, 0.0017308900000000 ] - [ -0.0001849900000000, -0.0003802600000000, -0.0001224000000000 ] - [ -0.0001795700000000, 0.0005277500000000, -0.0000565600000000 ] - [ -0.0001074700000000, 0.0001875300000000, -0.0007235700000000 ] - [ -0.0001149300000000, 0.0002175400000000, 0.0002864000000000 ] - [ -0.0004824300000000, -0.0006741200000000, 0.0005489100000000 ] - [ 0.0000501700000000, -0.0000315800000000, 0.0001733500000000 ] - [ -0.0001170600000000, 0.0175554000000000, -0.0004951000000000 ] - [ 0.0002723500000000, 0.0004067400000000, 0.0003867400000000 ] - [ 0.0000476100000000, -0.0000293300000000, -0.0000401200000000 ] - [ 0.0009625200000000, -0.0008243300000000, 0.0043146700000000 ] - [ 0.0003441900000000, 0.0003461300000000, 0.0002872300000000 ] - [ 0.0003759700000000, -0.0025640000000000, 0.0021003500000000 ] - [ 0.0005627000000000, 0.0001237000000000, -0.0000265500000000 ] - [ -0.0001213800000000, -0.0003839100000000, -0.0002603800000000 ] - [ -0.0005450900000000, 0.0000303200000000, 0.0004519300000000 ] - [ 0.0001679300000000, -0.0000126100000000, -0.0008019600000000 ] - [ -0.0004597500000000, 0.0001631700000000, -0.0007692300000000 ] - [ 0.0003228800000000, 0.0001245500000000, -0.0004172500000000 ] - [ -0.0002879500000000, 0.0005203400000000, -0.0001015300000000 ] - [ -0.0000828400000000, 0.0001058700000000, -0.0001646900000000 ] - [ -0.0058745300000000, 0.0154928600000000, 0.0203370300000000 ] - [ 0.0000295400000000, 0.0000682100000000, -0.0001168100000000 ] - [ -0.0001124000000000, 0.0003421500000000, 0.0008598500000000 ] - [ 0.0000274700000000, 0.0009288000000000, -0.0006962200000000 ] - [ -0.0005556900000000, -0.0000816400000000, -0.0000610600000000 ] - [ 0.0003363500000000, -0.0000420500000000, -0.0009501700000000 ] - [ 0.0002159800000000, 0.0011151800000000, -0.0083882500000000 ] - [ 0.0000308900000000, 0.0000694800000000, 0.0004910400000000 ] - [ -0.0002388000000000, 0.0001162200000000, 0.0004127300000000 ] - [ 0.0010171600000000, -0.0206805400000000, 0.0076869900000000 ] - [ 0.0001478400000000, 0.0000115400000000, -0.0001674800000000 ] - [ 0.0007125600000000, -0.0010248400000000, -0.0084882400000000 ] - [ -0.0009247700000000, 0.0002883100000000, -0.0066674300000000 ] - [ -0.0009551700000000, -0.0020739500000000, -0.0001167200000000 ] - [ -0.0008540400000000, -0.0005291700000000, -0.0007447600000000 ] - [ -0.0002078900000000, 0.0006601100000000, 0.0033745800000000 ] - [ 0.0005082200000000, 0.0001736600000000, 0.0013840300000000 ] - [ -0.0003341800000000, -0.0009269200000000, 0.0028971800000000 ] - [ 0.0021199200000000, 0.0004590600000000, 0.0003648700000000 ] - [ 0.0010641900000000, 0.0010356900000000, 0.0026558700000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000200500000000, -0.0006079300000000, 0.0012324200000000 ] - [ 0.0006969400000000, -0.0010356500000000, -0.0014932900000000 ] - [ -0.0000006300000000, 0.0001915600000000, 0.0000993400000000 ] - [ 0.0000313400000000, 0.0000973000000000, 0.0002080600000000 ] - [ 0.0011990300000000, -0.0004636400000000, -0.0026802000000000 ] - [ -0.0018071900000000, -0.0009241500000000, 0.0002219500000000 ] - [ -0.0005612900000000, 0.0006840200000000, -0.0006214500000000 ] - [ 0.0015373100000000, 0.0029708500000000, 0.0001917700000000 ] - [ -0.0003424600000000, 0.0010409600000000, -0.0000317100000000 ] - [ -0.0005246500000000, -0.0007906900000000, -0.0027442300000000 ] - [ 0.0005519300000000, -0.0007749300000000, -0.0005850900000000 ] - [ -0.0000604100000000, -0.0001299400000000, 0.0009332500000000 ] - [ 0.0001002000000000, -0.0000452700000000, -0.0001077100000000 ] - [ 0.0000741400000000, 0.0000335300000000, 0.0004806700000000 ] - [ 0.0000701700000000, 0.0001229200000000, 0.0000543300000000 ] - [ -0.0016969500000000, -0.0003822400000000, 0.0008525500000000 ] - [ -0.0001355300000000, -0.0000882600000000, 0.0004865000000000 ] - [ -0.0000343600000000, 0.0004763100000000, 0.0008919900000000 ] - [ 0.0031357900000000, 0.0023096300000000, -0.0001712800000000 ] - [ 0.0044791600000000, -0.0039592000000000, 0.0107274000000000 ] - [ 0.0004149000000000, -0.0013446100000000, -0.0015834200000000 ] - [ -0.0002654400000000, 0.0008969200000000, 0.0019829100000000 ] - [ -0.0001020100000000, -0.0000247800000000, -0.0006668700000000 ] - [ -0.0005723800000000, -0.0017101000000000, -0.0022632200000000 ] - [ 0.0002912600000000, 0.0006535000000000, 0.0002386000000000 ] - [ 0.0092078500000000, 0.0278699700000000, -0.0412098100000000 ] - [ 0.0006576600000000, 0.0004066000000000, 0.0033197400000000 ] - [ 0.0007161200000000, -0.0001660300000000, 0.0001155900000000 ] - [ -0.0003431000000000, -0.0007304800000000, -0.0000845100000000 ] - [ 0.0002273600000000, 0.0008392700000000, -0.0006078500000000 ] - [ -0.0016502900000000, 0.0001567800000000, 0.0005376500000000 ] - [ -0.0001964700000000, -0.0007283200000000, -0.0000337500000000 ] - [ -0.0002685500000000, -0.0003022300000000, 0.0006039000000000 ] - [ -0.0001509300000000, -0.0003735300000000, -0.0009235700000000 ] - [ -0.0010486300000000, 0.0005801700000000, -0.0003948300000000 ] - [ 0.0240915600000000, -0.0436324200000000, -0.0586363500000000 ] - [ -0.0001015800000000, 0.0015770700000000, 0.0004093900000000 ] - [ 0.0013299700000000, -0.0009979600000000, -0.0005784100000000 ] - [ -0.0000703700000000, 0.0011043400000000, 0.0008845700000000 ] - [ 0.0008199600000000, -0.0004956900000000, 0.0034828200000000 ] - [ -0.0001039900000000, 0.0002437300000000, 0.0006430600000000 ] - [ -0.0000054600000000, 0.0003363000000000, -0.0000229700000000 ] - [ -0.0004027200000000, -0.0001959900000000, -0.0002255300000000 ] - [ -0.0001315000000000, 0.0000651700000000, -0.0012004200000000 ] - [ -0.0004760500000000, -0.0004399600000000, 0.0011111900000000 ] - [ -0.0002416300000000, -0.0009515500000000, -0.0006332500000000 ] - [ -0.0468649400000000, 0.0314400800000000, 0.1094927500000000 ] - [ 0.0019705200000000, -0.0014476600000000, -0.0008785500000000 ] - [ -0.0003676100000000, -0.0005861100000000, 0.0002901200000000 ] - [ 0.0002480500000000, 0.0000174500000000, -0.0012521400000000 ] - [ -0.0004148500000000, -0.0003205700000000, 0.0007027500000000 ] - [ -0.0010256200000000, 0.0008171800000000, -0.0003518900000000 ] - [ 0.0023070700000000, -0.0005756000000000, 0.0006933400000000 ] - [ 0.0005908800000000, 0.0002925300000000, 0.0003419400000000 ] - [ -0.0004192300000000, -0.0004712000000000, -0.0001166200000000 ] - [ -0.0002426100000000, 0.0002751400000000, -0.0007268700000000 ] - [ 0.0007043900000000, 0.0001418700000000, 0.0004330100000000 ] - [ 0.0000458300000000, -0.0006441000000000, 0.0006127400000000 ] - [ 0.0000295000000000, 0.0001034500000000, -0.0002419100000000 ] - [ -0.0004090500000000, -0.0004592400000000, -0.0006121300000000 ] - [ 0.0005120000000000, 0.0001248500000000, -0.0008692200000000 ] - [ -0.0000854700000000, -0.0005113300000000, -0.0004955600000000 ] - [ 0.0000215000000000, -0.0177535500000000, 0.0014166000000000 ] - [ 0.0002539500000000, -0.0001639300000000, -0.0000551900000000 ] - [ 0.0000282700000000, -0.0002579800000000, 0.0009972900000000 ] - [ -0.0004305800000000, 0.0005711900000000, -0.0046210600000000 ] - [ 0.0003890900000000, -0.0003906200000000, 0.0007143900000000 ] - [ -0.0003417500000000, 0.0019898300000000, -0.0017801700000000 ] - [ 0.0006123700000000, 0.0000248800000000, -0.0005164400000000 ] - [ -0.0006125400000000, 0.0003436500000000, -0.0007357300000000 ] - [ -0.0006294800000000, -0.0001842000000000, 0.0000944700000000 ] - [ -0.0000432000000000, -0.0001052600000000, 0.0002618300000000 ] - [ -0.0007114400000000, -0.0003109700000000, 0.0002252700000000 ] - [ 0.0004104700000000, -0.0001673800000000, -0.0005840300000000 ] - [ -0.0006486300000000, -0.0006279700000000, -0.0001714200000000 ] - [ 0.0000507800000000, 0.0004389500000000, 0.0004862600000000 ] - [ 0.0060331200000000, -0.0152504500000000, -0.0203921800000000 ] - [ 0.0001048900000000, 0.0000480100000000, -0.0004372700000000 ] - [ 0.0000360100000000, -0.0000533100000000, 0.0001037500000000 ] - [ 0.0007052800000000, -0.0008832300000000, -0.0003112600000000 ] - [ -0.0003772500000000, 0.0001849800000000, -0.0002078200000000 ] - [ -0.0003109300000000, 0.0005929800000000, 0.0006446400000000 ] - [ 0.0002941800000000, -0.0007959100000000, 0.0080735300000000 ] - [ 0.0001011900000000, 0.0000443800000000, 0.0000560000000000 ] - [ -0.0002876500000000, 0.0001283900000000, -0.0000844900000000 ] - [ -0.0009213700000000, 0.0207977300000000, -0.0071863600000000 ] - [ -0.0000714700000000, -0.0003053600000000, -0.0007928100000000 ] - [ 0.0003539100000000, 0.0007679800000000, 0.0079518700000000 ] - [ 0.0017998000000000, -0.0001228800000000, 0.0069731700000000 ] - [ 0.0018752800000000, 0.0019533900000000, -0.0001618700000000 ] - [ 0.0001155200000000, 0.0005686300000000, -0.0002615900000000 ] - [ -0.0009596800000000, -0.0004865700000000, -0.0038949500000000 ] - [ 0.0002290500000000, -0.0001215100000000, -0.0003790400000000 ] - [ 0.0004160400000000, 0.0012245800000000, -0.0019269900000000 ] - [ -0.0011986800000000, -0.0003569300000000, -0.0006282600000000 ] - [ -0.0011829500000000, -0.0008996100000000, -0.0021018500000000 ]- atom: 48 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011891900000000, -0.0031476500000000, 0.0030325900000000 ] - [ 0.0080060100000000, -0.0018121400000000, -0.0015304500000000 ] - [ -0.0003253900000000, 0.0001228500000000, 0.0002451800000000 ] - [ 0.0004238300000000, -0.0001934500000000, 0.0001431900000000 ] - [ 0.0007813600000000, 0.0001883000000000, -0.0007312300000000 ] - [ -0.0008914900000000, 0.0004294400000000, -0.0003609400000000 ] - [ -0.0001658800000000, -0.0001732400000000, -0.0001704700000000 ] - [ 0.0001385800000000, 0.0003702100000000, 0.0000541800000000 ] - [ -0.0000803300000000, -0.0012545000000000, 0.0006064000000000 ] - [ 0.0006019800000000, 0.0001940400000000, 0.0007061500000000 ] - [ -0.0007405800000000, -0.0002837800000000, -0.0002009300000000 ] - [ 0.0004010100000000, 0.0004260600000000, 0.0000403300000000 ] - [ -0.0000382200000000, -0.0002355900000000, -0.0003598900000000 ] - [ -0.0003234100000000, 0.0007031100000000, 0.0007022800000000 ] - [ 0.0000819200000000, 0.0002250600000000, 0.0000352300000000 ] - [ -0.0006299500000000, -0.0001344800000000, 0.0001446600000000 ] - [ -0.0002869300000000, -0.0005148100000000, -0.0000165900000000 ] - [ 0.0000416200000000, -0.0003912900000000, 0.0001513900000000 ] - [ -0.0079597600000000, 0.0046723500000000, 0.0004017100000000 ] - [ -0.0001790100000000, 0.0008433000000000, -0.0028799900000000 ] - [ 0.0005268300000000, 0.0017463900000000, 0.0006225500000000 ] - [ 0.0120590500000000, -0.0001046200000000, 0.0000411900000000 ] - [ 0.0000427900000000, -0.0003259700000000, -0.0003721500000000 ] - [ 0.0009958800000000, -0.0043867700000000, -0.0051730000000000 ] - [ 0.0003687400000000, 0.0000896500000000, -0.0000376100000000 ] - [ -0.0031002100000000, -0.0001600000000000, 0.0014397700000000 ] - [ -0.0030442200000000, 0.0022277600000000, -0.0016075800000000 ] - [ 0.0029959700000000, -0.0002831000000000, 0.0012900200000000 ] - [ 0.0001075900000000, -0.0006121800000000, -0.0000341600000000 ] - [ 0.0000757400000000, 0.0005963700000000, 0.0000685900000000 ] - [ 0.0036419200000000, -0.0013401600000000, -0.0000100500000000 ] - [ 0.0010910400000000, -0.0018053100000000, -0.0001312700000000 ] - [ -0.0005297200000000, -0.0000221800000000, -0.0000306400000000 ] - [ -0.0005908000000000, -0.0003593400000000, -0.0003113000000000 ] - [ 0.0647301000000000, -0.0171387500000000, 0.0639165900000000 ] - [ -0.0014119000000000, 0.0001759100000000, 0.0001844000000000 ] - [ 0.0011055600000000, 0.0026545000000000, -0.0005017900000000 ] - [ 0.0013028300000000, -0.0015634800000000, -0.0003151200000000 ] - [ -0.0013870300000000, -0.0000129100000000, 0.0007810200000000 ] - [ -0.0068456500000000, -0.0003239400000000, 0.0009335400000000 ] - [ 0.0197859100000000, -0.0036143100000000, 0.0235173000000000 ] - [ -0.0002956500000000, 0.0005984800000000, 0.0005314700000000 ] - [ 0.0003905100000000, 0.0011204900000000, -0.0000421900000000 ] - [ -0.0008454500000000, -0.0013671600000000, -0.0048563000000000 ] - [ 0.0003467500000000, -0.0004137400000000, 0.0005464700000000 ] - [ 0.0012403300000000, -0.0008346000000000, -0.0011971000000000 ] - [ 0.0007264000000000, -0.0000359600000000, -0.0015603100000000 ] - [ -0.0969394300000000, 0.0235081700000000, -0.0884045200000000 ] - [ -0.0006734600000000, -0.0006574400000000, 0.0002931100000000 ] - [ 0.0029080800000000, 0.0016987000000000, 0.0000682200000000 ] - [ -0.0003464600000000, 0.0000617700000000, 0.0001783900000000 ] - [ -0.0015123300000000, -0.0003474000000000, 0.0014140700000000 ] - [ -0.0081074500000000, -0.0003939900000000, -0.0028069400000000 ] - [ 0.0001705000000000, -0.0000922200000000, 0.0002897700000000 ] - [ -0.0001737300000000, -0.0000025500000000, -0.0002221000000000 ] - [ 0.0000295000000000, -0.0006318300000000, 0.0008559400000000 ] - [ -0.0006497400000000, 0.0028712400000000, 0.0014648100000000 ] - [ 0.0000579100000000, -0.0000857700000000, 0.0002802600000000 ] - [ -0.0001103500000000, 0.0001722200000000, -0.0004097300000000 ] - [ 0.0001098600000000, 0.0001153900000000, -0.0002944900000000 ] - [ -0.0010380000000000, 0.0008754000000000, -0.0001994800000000 ] - [ -0.0019348500000000, -0.0015693400000000, -0.0014773400000000 ] - [ 0.0022827600000000, 0.0010793600000000, -0.0015499400000000 ] - [ 0.0001616500000000, 0.0004683100000000, 0.0001764000000000 ] - [ 0.0002496400000000, -0.0003116200000000, 0.0003578400000000 ] - [ 0.0017390100000000, -0.0018109600000000, 0.0016060300000000 ] - [ 0.0004640700000000, -0.0002741200000000, 0.0005398100000000 ] - [ 0.0013305200000000, -0.0029093500000000, 0.0009214600000000 ] - [ 0.0009336500000000, 0.0001666000000000, -0.0002676400000000 ] - [ -0.0012973000000000, 0.0004078400000000, -0.0016213300000000 ] - [ -0.0006346900000000, 0.0000995400000000, 0.0002311700000000 ] - [ -0.0006730500000000, -0.0002503100000000, -0.0003033900000000 ] - [ -0.0005603800000000, -0.0002832100000000, -0.0003643500000000 ] - [ 0.0002316100000000, 0.0004283800000000, -0.0005370200000000 ] - [ -0.0008746200000000, -0.0012718800000000, -0.0000677400000000 ] - [ 0.0001441800000000, 0.0001521600000000, 0.0004350200000000 ] - [ 0.0006563600000000, -0.0002303400000000, 0.0003445400000000 ] - [ 0.0000184600000000, 0.0001747800000000, -0.0002815600000000 ] - [ 0.0000267600000000, 0.0001013900000000, 0.0005253200000000 ] - [ -0.0071675800000000, -0.0002227200000000, 0.0005217800000000 ] - [ -0.0008165000000000, 0.0000172400000000, -0.0001814400000000 ] - [ -0.0010395800000000, 0.0011699700000000, 0.0004995200000000 ] - [ 0.0004388200000000, -0.0001982700000000, -0.0003751800000000 ] - [ 0.0000694600000000, -0.0002292900000000, 0.0003145400000000 ] - [ -0.0020404500000000, 0.0022445100000000, 0.0031220800000000 ] - [ 0.0007025500000000, 0.0002777300000000, 0.0003497000000000 ] - [ -0.0001326000000000, -0.0000275300000000, -0.0005755900000000 ] - [ 0.0038457000000000, 0.0000662200000000, 0.0009097500000000 ] - [ 0.0018110400000000, 0.0004193600000000, 0.0003701100000000 ] - [ -0.0017516100000000, -0.0011889900000000, -0.0004226700000000 ] - [ -0.0008228900000000, 0.0008579200000000, -0.0003900200000000 ] - [ 0.0079620600000000, 0.0007233400000000, 0.0060639400000000 ] - [ 0.0018603200000000, 0.0008833300000000, 0.0003979600000000 ] - [ 0.0030447100000000, -0.0008133300000000, 0.0006864700000000 ] - [ -0.0005790600000000, -0.0001956700000000, 0.0002859600000000 ] - [ 0.0050991200000000, 0.0004184300000000, -0.0004566300000000 ]- atom: 48 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015143000000000, 0.0026694800000000, -0.0031343700000000 ] - [ -0.0074795300000000, 0.0011676600000000, 0.0015631500000000 ] - [ 0.0003253700000000, -0.0004321600000000, -0.0000437500000000 ] - [ -0.0004124100000000, -0.0001088700000000, -0.0003384300000000 ] - [ -0.0007582400000000, 0.0001326000000000, 0.0005041400000000 ] - [ 0.0008896400000000, -0.0001205300000000, 0.0005583800000000 ] - [ 0.0001584200000000, 0.0004910600000000, -0.0000295000000000 ] - [ -0.0001408500000000, -0.0000500700000000, 0.0001433400000000 ] - [ 0.0002268900000000, 0.0012351400000000, -0.0010367500000000 ] - [ -0.0007209400000000, -0.0001912500000000, -0.0002689800000000 ] - [ 0.0006064000000000, 0.0002751500000000, -0.0002303800000000 ] - [ -0.0005277500000000, -0.0004372000000000, 0.0003940700000000 ] - [ 0.0001710400000000, 0.0002534300000000, -0.0000759000000000 ] - [ 0.0004450700000000, -0.0007215100000000, -0.0002658800000000 ] - [ 0.0000423700000000, -0.0002081300000000, 0.0003985900000000 ] - [ 0.0004999200000000, 0.0001513400000000, -0.0005875900000000 ] - [ 0.0000451300000000, -0.0003909300000000, 0.0001848400000000 ] - [ 0.0001874700000000, 0.0013167400000000, -0.0003239000000000 ] - [ 0.0077167700000000, -0.0037988800000000, -0.0002258000000000 ] - [ 0.0004345400000000, -0.0017598000000000, 0.0030271200000000 ] - [ -0.0002773100000000, -0.0008136800000000, -0.0004436800000000 ] - [ -0.0122876800000000, 0.0010511900000000, -0.0001387400000000 ] - [ -0.0002747800000000, -0.0005672900000000, 0.0001945700000000 ] - [ -0.0008163800000000, 0.0034685400000000, 0.0050075800000000 ] - [ 0.0000729300000000, 0.0006585200000000, -0.0000206700000000 ] - [ 0.0026601000000000, 0.0008882800000000, -0.0013670800000000 ] - [ 0.0032442400000000, -0.0006525800000000, 0.0014761400000000 ] - [ -0.0034439900000000, 0.0010061100000000, -0.0013497700000000 ] - [ -0.0005516000000000, -0.0001179800000000, -0.0000219100000000 ] - [ 0.0003683700000000, 0.0001471000000000, -0.0000100600000000 ] - [ -0.0034413200000000, 0.0028892300000000, 0.0001293100000000 ] - [ -0.0012958200000000, 0.0002570500000000, 0.0002464400000000 ] - [ 0.0000868300000000, -0.0007042500000000, 0.0000883400000000 ] - [ 0.0004040500000000, -0.0012022600000000, 0.0001942300000000 ] - [ -0.0639021600000000, 0.0166853900000000, -0.0651983500000000 ] - [ 0.0016009700000000, -0.0017257000000000, -0.0002976600000000 ] - [ -0.0013537800000000, -0.0010150400000000, 0.0006563000000000 ] - [ -0.0011053900000000, 0.0000014600000000, 0.0004235600000000 ] - [ 0.0012031800000000, 0.0015572400000000, -0.0009006300000000 ] - [ 0.0072753100000000, -0.0004325900000000, -0.0008881300000000 ] - [ -0.0212300100000000, 0.0038256000000000, -0.0233145500000000 ] - [ 0.0002641700000000, -0.0000602600000000, -0.0008451100000000 ] - [ -0.0013424000000000, -0.0012291200000000, 0.0003193200000000 ] - [ 0.0007867700000000, 0.0010877500000000, 0.0039000100000000 ] - [ -0.0008703300000000, 0.0006604800000000, -0.0008737100000000 ] - [ -0.0012762500000000, 0.0002992600000000, 0.0015171200000000 ] - [ -0.0014609500000000, -0.0000046500000000, 0.0025431900000000 ] - [ 0.0963094600000000, -0.0231334400000000, 0.0890695500000000 ] - [ 0.0001443300000000, 0.0003841300000000, 0.0000308300000000 ] - [ -0.0019779300000000, -0.0018282200000000, 0.0002101600000000 ] - [ -0.0005950300000000, 0.0000395500000000, 0.0000932500000000 ] - [ 0.0026833200000000, 0.0002080500000000, -0.0008718300000000 ] - [ 0.0082206100000000, 0.0007009900000000, 0.0019842900000000 ] - [ 0.0010021600000000, 0.0002363200000000, 0.0002526800000000 ] - [ 0.0000405400000000, -0.0001186500000000, -0.0003256900000000 ] - [ -0.0007684300000000, 0.0006602500000000, 0.0001535700000000 ] - [ 0.0011877800000000, -0.0031071200000000, -0.0011519400000000 ] - [ -0.0001908500000000, -0.0000330600000000, 0.0002687800000000 ] - [ 0.0000347800000000, 0.0001120400000000, -0.0005550300000000 ] - [ -0.0006324900000000, -0.0003542800000000, -0.0000280100000000 ] - [ 0.0010755500000000, -0.0014230600000000, -0.0001193900000000 ] - [ 0.0019121000000000, 0.0009973700000000, 0.0011479200000000 ] - [ -0.0023647900000000, -0.0013564100000000, 0.0024949600000000 ] - [ 0.0003633800000000, -0.0002287500000000, 0.0001514000000000 ] - [ -0.0001712500000000, 0.0000166800000000, 0.0006042300000000 ] - [ -0.0012170400000000, 0.0015642000000000, -0.0019106600000000 ] - [ 0.0002692800000000, 0.0002284000000000, 0.0004635500000000 ] - [ -0.0012925400000000, 0.0023282900000000, -0.0006010100000000 ] - [ 0.0002437400000000, -0.0000201300000000, -0.0002737900000000 ] - [ 0.0005686200000000, -0.0004433600000000, 0.0006266900000000 ] - [ -0.0005403500000000, -0.0002560600000000, 0.0003130400000000 ] - [ 0.0008177200000000, 0.0001377000000000, -0.0002375400000000 ] - [ -0.0006192600000000, 0.0001242400000000, -0.0001796600000000 ] - [ 0.0005034600000000, -0.0004799700000000, -0.0004660100000000 ] - [ -0.0000261500000000, 0.0011627700000000, -0.0002041300000000 ] - [ -0.0001798000000000, 0.0003936300000000, -0.0001180600000000 ] - [ -0.0006220400000000, 0.0007732200000000, -0.0000269800000000 ] - [ 0.0001169400000000, -0.0000640400000000, -0.0002686800000000 ] - [ -0.0001047700000000, 0.0001842100000000, 0.0004394900000000 ] - [ 0.0079649500000000, 0.0001197700000000, -0.0014156600000000 ] - [ -0.0001096200000000, 0.0000848700000000, -0.0000892000000000 ] - [ 0.0010774100000000, -0.0006185800000000, -0.0008089200000000 ] - [ 0.0000827000000000, 0.0004332800000000, 0.0000498500000000 ] - [ 0.0000605800000000, 0.0003375400000000, 0.0002340000000000 ] - [ 0.0015301600000000, -0.0020148900000000, -0.0028021100000000 ] - [ -0.0005785800000000, -0.0003854600000000, 0.0001971400000000 ] - [ 0.0002104600000000, -0.0002684400000000, -0.0003868800000000 ] - [ -0.0026670000000000, -0.0002211700000000, -0.0014604200000000 ] - [ -0.0008687700000000, -0.0003129600000000, -0.0000993600000000 ] - [ 0.0026706700000000, 0.0010821800000000, 0.0001487200000000 ] - [ 0.0000868700000000, -0.0008198000000000, -0.0006145500000000 ] - [ -0.0090773900000000, -0.0005487900000000, -0.0065122500000000 ] - [ -0.0011232100000000, -0.0008229500000000, 0.0006083700000000 ] - [ -0.0029628300000000, 0.0011066500000000, 0.0002903300000000 ] - [ 0.0015068500000000, 0.0002991100000000, -0.0005529200000000 ] - [ -0.0052261200000000, -0.0002869200000000, 0.0010094100000000 ]- atom: 48 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0020779000000000, 0.0040833000000000, 0.0016476200000000 ] - [ -0.0019680000000000, 0.0063638400000000, 0.0017822000000000 ] - [ 0.0004548600000000, -0.0017253100000000, 0.0001312800000000 ] - [ -0.0006834400000000, -0.0030420700000000, -0.0004202900000000 ] - [ -0.0009377800000000, 0.0029800000000000, 0.0008413300000000 ] - [ 0.0003601600000000, 0.0011639500000000, -0.0000539900000000 ] - [ -0.0000173900000000, -0.0009975200000000, -0.0003878500000000 ] - [ -0.0001122800000000, -0.0008750300000000, 0.0001480000000000 ] - [ -0.0020089100000000, -0.0007371400000000, 0.0006383600000000 ] - [ 0.0000996100000000, -0.0003305500000000, -0.0007165700000000 ] - [ -0.0003240600000000, -0.0006915000000000, -0.0005189100000000 ] - [ 0.0001760500000000, -0.0011514800000000, 0.0009407900000000 ] - [ -0.0003282400000000, -0.0005749300000000, -0.0004797100000000 ] - [ 0.0012429500000000, 0.0000975200000000, -0.0004667600000000 ] - [ 0.0005122500000000, -0.0005058400000000, 0.0005174100000000 ] - [ -0.0001262400000000, 0.0000734300000000, 0.0002271200000000 ] - [ 0.0000501100000000, -0.0021019000000000, -0.0000571100000000 ] - [ -0.0001273700000000, -0.0026214600000000, 0.0009680800000000 ] - [ 0.0017287500000000, 0.0034263800000000, 0.0002142100000000 ] - [ -0.0002294600000000, 0.0020852500000000, 0.0012757600000000 ] - [ 0.0005317900000000, -0.0027123500000000, -0.0005714000000000 ] - [ 0.0024935400000000, 0.0130558000000000, 0.0013221600000000 ] - [ -0.0008483000000000, -0.0035161900000000, 0.0008323600000000 ] - [ -0.0021812800000000, 0.0021842200000000, -0.0022628400000000 ] - [ 0.0005674400000000, -0.0014464700000000, 0.0000453800000000 ] - [ 0.0002499700000000, 0.0025381600000000, -0.0006812300000000 ] - [ -0.0002703900000000, -0.0008384800000000, 0.0007083000000000 ] - [ 0.0005170400000000, 0.0035625000000000, -0.0005350700000000 ] - [ 0.0000114800000000, -0.0031620500000000, -0.0000446100000000 ] - [ 0.0001535300000000, -0.0007980900000000, -0.0001312500000000 ] - [ -0.0007858700000000, -0.0043201500000000, -0.0012701300000000 ] - [ 0.0015743200000000, -0.0030776400000000, -0.0001947500000000 ] - [ -0.0003582300000000, -0.0021915500000000, 0.0000696300000000 ] - [ -0.0008251700000000, -0.0010717400000000, -0.0000327900000000 ] - [ -0.0173028500000000, 0.0535957000000000, -0.0462088100000000 ] - [ 0.0001570900000000, -0.0013097400000000, -0.0007007700000000 ] - [ 0.0051809900000000, -0.0093722600000000, -0.0004433700000000 ] - [ 0.0000255600000000, -0.0009603200000000, 0.0001820800000000 ] - [ -0.0027171800000000, 0.0015409900000000, -0.0000622500000000 ] - [ -0.0016633500000000, 0.0019388700000000, 0.0014839300000000 ] - [ -0.0020878000000000, -0.0088455200000000, -0.0016825800000000 ] - [ -0.0001906100000000, 0.0014202600000000, 0.0002534300000000 ] - [ 0.0023583800000000, 0.0014827100000000, -0.0000203400000000 ] - [ -0.0019925600000000, -0.0034482200000000, 0.0011550100000000 ] - [ -0.0003790100000000, -0.0003026200000000, -0.0002302400000000 ] - [ 0.0007810700000000, -0.0007761100000000, -0.0002230500000000 ] - [ -0.0009310300000000, -0.0007592000000000, 0.0020174000000000 ] - [ 0.0230900300000000, -0.0744526400000000, 0.0457821300000000 ] - [ 0.0007118000000000, 0.0040641900000000, -0.0008302800000000 ] - [ 0.0007853900000000, 0.0015101600000000, -0.0004638700000000 ] - [ 0.0002212600000000, 0.0003504900000000, -0.0002434500000000 ] - [ 0.0004381600000000, -0.0031615700000000, 0.0014817100000000 ] - [ 0.0010497700000000, -0.0070724700000000, 0.0100237600000000 ] - [ 0.0007533400000000, 0.0018271900000000, 0.0003326800000000 ] - [ -0.0001245100000000, 0.0009081300000000, -0.0004209900000000 ] - [ -0.0001091400000000, 0.0016429800000000, 0.0000893900000000 ] - [ 0.0024865600000000, 0.0016301700000000, 0.0030414000000000 ] - [ -0.0000401000000000, 0.0005679200000000, 0.0004147100000000 ] - [ -0.0002270900000000, 0.0014891600000000, -0.0003047200000000 ] - [ 0.0001371900000000, 0.0004430200000000, 0.0001068200000000 ] - [ 0.0010202300000000, 0.0027396700000000, -0.0007513400000000 ] - [ -0.0014266800000000, 0.0060155400000000, 0.0004603000000000 ] - [ 0.0002120300000000, -0.0024019300000000, 0.0006363800000000 ] - [ 0.0002633700000000, 0.0006037100000000, -0.0000600600000000 ] - [ -0.0000970900000000, 0.0007472300000000, 0.0007501200000000 ] - [ -0.0005233600000000, 0.0002182900000000, -0.0018993600000000 ] - [ 0.0004176100000000, 0.0007679400000000, 0.0005114600000000 ] - [ -0.0000828300000000, 0.0016410100000000, 0.0000027800000000 ] - [ 0.0008667300000000, 0.0011455100000000, -0.0003222700000000 ] - [ -0.0006558200000000, -0.0013797200000000, -0.0014657900000000 ] - [ -0.0007386800000000, 0.0009134100000000, 0.0000011800000000 ] - [ -0.0001273900000000, -0.0014383100000000, 0.0008483900000000 ] - [ -0.0001830300000000, 0.0009097500000000, -0.0000286200000000 ] - [ 0.0002122100000000, 0.0018031300000000, -0.0005135800000000 ] - [ -0.0041305800000000, 0.0008773200000000, -0.0007142600000000 ] - [ 0.0002988700000000, 0.0005033000000000, 0.0001265800000000 ] - [ 0.0002041300000000, 0.0001930400000000, 0.0004891600000000 ] - [ -0.0000536900000000, 0.0015541300000000, -0.0002641500000000 ] - [ 0.0001424600000000, 0.0010918200000000, 0.0003693700000000 ] - [ -0.0052511100000000, 0.0155065600000000, -0.0213917500000000 ] - [ -0.0015380700000000, 0.0005846200000000, 0.0000511400000000 ] - [ 0.0002765400000000, 0.0002972000000000, 0.0001567100000000 ] - [ 0.0001582600000000, 0.0007164000000000, 0.0001937600000000 ] - [ 0.0003504800000000, 0.0012334800000000, 0.0001100100000000 ] - [ -0.0028463000000000, 0.0035155200000000, 0.0048502500000000 ] - [ 0.0003995600000000, -0.0011529100000000, 0.0004918600000000 ] - [ -0.0001794500000000, 0.0010439400000000, -0.0007550900000000 ] - [ 0.0006706800000000, -0.0011688900000000, -0.0004441600000000 ] - [ 0.0006845300000000, 0.0002990700000000, 0.0006510100000000 ] - [ -0.0000046900000000, 0.0026916600000000, 0.0008987900000000 ] - [ -0.0000842800000000, 0.0026609500000000, 0.0000821800000000 ] - [ 0.0024437800000000, -0.0042514600000000, -0.0006369000000000 ] - [ 0.0007545100000000, -0.0016718400000000, 0.0004555600000000 ] - [ 0.0009643000000000, -0.0011718300000000, -0.0000241800000000 ] - [ 0.0003666700000000, 0.0000850100000000, -0.0005986600000000 ] - [ 0.0002911900000000, -0.0027984800000000, -0.0002812500000000 ]- atom: 48 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0019775800000000, -0.0044778500000000, -0.0017880100000000 ] - [ 0.0021621200000000, -0.0067751400000000, -0.0016190800000000 ] - [ -0.0004484900000000, 0.0014119900000000, 0.0000713900000000 ] - [ 0.0006842700000000, 0.0027180400000000, 0.0002222000000000 ] - [ 0.0009465200000000, -0.0026363900000000, -0.0010648200000000 ] - [ -0.0003565400000000, -0.0008422000000000, 0.0002447800000000 ] - [ 0.0000132600000000, 0.0013074100000000, 0.0001880700000000 ] - [ 0.0001065200000000, 0.0011873700000000, 0.0000490500000000 ] - [ 0.0021357100000000, 0.0007274300000000, -0.0010683100000000 ] - [ -0.0002238000000000, 0.0003293300000000, 0.0011528500000000 ] - [ 0.0001953300000000, 0.0006774700000000, 0.0000852000000000 ] - [ -0.0003098200000000, 0.0011430200000000, -0.0005097300000000 ] - [ 0.0004562500000000, 0.0005875100000000, 0.0000411100000000 ] - [ -0.0011077500000000, -0.0001082900000000, 0.0009013400000000 ] - [ -0.0003812700000000, 0.0005210500000000, -0.0000828000000000 ] - [ -0.0000030300000000, -0.0000595400000000, -0.0006663800000000 ] - [ -0.0002874400000000, 0.0011899000000000, 0.0002237300000000 ] - [ 0.0003710800000000, 0.0035356400000000, -0.0011446400000000 ] - [ -0.0020086500000000, -0.0024695300000000, -0.0000333800000000 ] - [ 0.0004602300000000, -0.0029993600000000, -0.0011185800000000 ] - [ -0.0002981800000000, 0.0036245900000000, 0.0007457100000000 ] - [ -0.0025662000000000, -0.0118237100000000, -0.0009904000000000 ] - [ 0.0006065500000000, 0.0026037900000000, -0.0010012500000000 ] - [ 0.0023868500000000, -0.0031586900000000, 0.0020636400000000 ] - [ -0.0001228500000000, 0.0021825100000000, -0.0001057600000000 ] - [ -0.0007003800000000, -0.0018053300000000, 0.0007311500000000 ] - [ 0.0004648300000000, 0.0024016200000000, -0.0008247700000000 ] - [ -0.0009396000000000, -0.0028303700000000, 0.0004584500000000 ] - [ -0.0004534600000000, 0.0024241500000000, -0.0000096700000000 ] - [ 0.0002886900000000, 0.0015379500000000, 0.0001884400000000 ] - [ 0.0009994200000000, 0.0059007400000000, 0.0014113400000000 ] - [ -0.0017616900000000, 0.0015117100000000, 0.0003045100000000 ] - [ -0.0000854500000000, 0.0014499300000000, -0.0000124600000000 ] - [ 0.0006244200000000, -0.0004797400000000, -0.0000888700000000 ] - [ 0.0177416300000000, -0.0549700800000000, 0.0461848200000000 ] - [ 0.0000328600000000, -0.0002574300000000, 0.0005784000000000 ] - [ -0.0053674800000000, 0.0109437000000000, 0.0006069100000000 ] - [ 0.0001727700000000, -0.0006012600000000, -0.0000841800000000 ] - [ 0.0025053600000000, 0.0000236900000000, -0.0000439300000000 ] - [ 0.0021078800000000, -0.0026771500000000, -0.0014242500000000 ] - [ 0.0010508600000000, 0.0089570900000000, 0.0023397400000000 ] - [ 0.0001558800000000, -0.0008734900000000, -0.0005637600000000 ] - [ -0.0032731100000000, -0.0015772800000000, 0.0002857000000000 ] - [ 0.0019050300000000, 0.0031500600000000, -0.0021262100000000 ] - [ -0.0001413200000000, 0.0005328900000000, -0.0000857300000000 ] - [ -0.0008052900000000, 0.0002189500000000, 0.0005238300000000 ] - [ 0.0001951700000000, 0.0007241400000000, -0.0010169000000000 ] - [ -0.0235457800000000, 0.0748305900000000, -0.0467595000000000 ] - [ -0.0012325600000000, -0.0043051700000000, 0.0011444400000000 ] - [ 0.0001491000000000, -0.0016145900000000, 0.0007346600000000 ] - [ -0.0011512000000000, -0.0002506900000000, 0.0005133900000000 ] - [ 0.0007313600000000, 0.0029950900000000, -0.0009193500000000 ] - [ -0.0009355800000000, 0.0074052400000000, -0.0108800900000000 ] - [ 0.0004230600000000, -0.0016750300000000, 0.0002083300000000 ] - [ -0.0000087300000000, -0.0010223200000000, -0.0001276600000000 ] - [ -0.0006243800000000, -0.0015995600000000, 0.0009139400000000 ] - [ -0.0019902500000000, -0.0018650900000000, -0.0027553900000000 ] - [ -0.0000932800000000, -0.0006837500000000, 0.0001354600000000 ] - [ 0.0001486600000000, -0.0011996000000000, -0.0006608200000000 ] - [ -0.0006579500000000, -0.0006841500000000, -0.0004325900000000 ] - [ -0.0009971600000000, -0.0032999300000000, 0.0004342300000000 ] - [ 0.0013715300000000, -0.0064905300000000, -0.0007915000000000 ] - [ -0.0002940600000000, 0.0021124700000000, 0.0003292900000000 ] - [ 0.0002607300000000, -0.0003596600000000, 0.0003898900000000 ] - [ 0.0001749300000000, -0.0010375800000000, 0.0002121300000000 ] - [ 0.0010496700000000, -0.0004578500000000, 0.0015778200000000 ] - [ 0.0003166000000000, -0.0008144700000000, 0.0004910100000000 ] - [ 0.0001150700000000, -0.0021845900000000, 0.0003111100000000 ] - [ 0.0003085700000000, -0.0009933900000000, -0.0002206200000000 ] - [ -0.0000819500000000, 0.0013380300000000, 0.0004696200000000 ] - [ -0.0004390500000000, -0.0010656600000000, 0.0005431200000000 ] - [ 0.0002610300000000, 0.0013189400000000, -0.0013796200000000 ] - [ -0.0009916000000000, -0.0010627200000000, -0.0005151200000000 ] - [ 0.0005208100000000, -0.0018410900000000, -0.0004882600000000 ] - [ 0.0031840600000000, -0.0009956400000000, 0.0004345900000000 ] - [ -0.0003311500000000, 0.0000395400000000, 0.0001932300000000 ] - [ -0.0001687700000000, 0.0003541300000000, -0.0001691200000000 ] - [ 0.0001857000000000, -0.0014378900000000, -0.0002866600000000 ] - [ -0.0002182200000000, -0.0007998700000000, 0.0005944700000000 ] - [ 0.0059619000000000, -0.0153239000000000, 0.0200871100000000 ] - [ 0.0005983900000000, -0.0004803500000000, -0.0003199900000000 ] - [ -0.0002474900000000, 0.0002642400000000, -0.0004572000000000 ] - [ 0.0003676600000000, -0.0004712900000000, -0.0005192500000000 ] - [ -0.0002157700000000, -0.0011168100000000, 0.0004379900000000 ] - [ 0.0023073200000000, -0.0032510600000000, -0.0044909100000000 ] - [ -0.0002631400000000, 0.0010370100000000, 0.0000667600000000 ] - [ 0.0002563100000000, -0.0013336500000000, -0.0002066000000000 ] - [ 0.0005219000000000, 0.0010147300000000, -0.0000870900000000 ] - [ 0.0002564800000000, -0.0001831300000000, -0.0003796200000000 ] - [ 0.0009418100000000, -0.0028042000000000, -0.0011824700000000 ] - [ -0.0006520700000000, -0.0026180400000000, -0.0010893600000000 ] - [ -0.0036196200000000, 0.0043917300000000, 0.0000751400000000 ] - [ -0.0000177600000000, 0.0017097100000000, 0.0005475600000000 ] - [ -0.0008900300000000, 0.0014658700000000, 0.0009900700000000 ] - [ 0.0005643100000000, 0.0000188000000000, 0.0003353000000000 ] - [ -0.0004147300000000, 0.0029263100000000, 0.0008196100000000 ]- atom: 48 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0015218800000000, 0.0011033900000000, 0.0069885800000000 ] - [ -0.0006987600000000, 0.0009991400000000, 0.0093332900000000 ] - [ -0.0002981500000000, 0.0000497200000000, 0.0008306200000000 ] - [ 0.0002371600000000, -0.0010121800000000, 0.0010487200000000 ] - [ 0.0011317600000000, 0.0031208400000000, -0.0074449400000000 ] - [ 0.0007664800000000, 0.0000991000000000, -0.0026159900000000 ] - [ 0.0000011100000000, -0.0004242900000000, -0.0006823800000000 ] - [ -0.0001031200000000, 0.0001245400000000, -0.0005147300000000 ] - [ 0.0013555000000000, 0.0010451200000000, 0.0005927200000000 ] - [ 0.0009444900000000, -0.0022368000000000, -0.0006692600000000 ] - [ -0.0002370400000000, -0.0002830100000000, 0.0001195800000000 ] - [ -0.0001950000000000, 0.0006582400000000, 0.0002964500000000 ] - [ -0.0002885200000000, -0.0006268000000000, -0.0007726100000000 ] - [ 0.0008057000000000, -0.0009696400000000, 0.0007240400000000 ] - [ -0.0000660900000000, 0.0004000700000000, -0.0002546500000000 ] - [ 0.0000497400000000, 0.0004028300000000, -0.0008694800000000 ] - [ 0.0001521600000000, -0.0010958900000000, -0.0004859200000000 ] - [ -0.0000544400000000, 0.0009294300000000, 0.0000561600000000 ] - [ -0.0044238200000000, 0.0038847600000000, 0.0021010500000000 ] - [ -0.0021459600000000, 0.0025219800000000, -0.0042015300000000 ] - [ 0.0004816400000000, -0.0001710600000000, 0.0005188400000000 ] - [ 0.0034999700000000, -0.0008178600000000, 0.0073775800000000 ] - [ -0.0002414500000000, 0.0002663600000000, -0.0012836400000000 ] - [ -0.0063989000000000, -0.0058414600000000, -0.0056843200000000 ] - [ 0.0002612700000000, -0.0003597400000000, -0.0005776800000000 ] - [ -0.0003008000000000, 0.0001062900000000, -0.0023880100000000 ] - [ 0.0005272600000000, 0.0016408400000000, 0.0013985300000000 ] - [ 0.0012047300000000, 0.0031882600000000, -0.0088564500000000 ] - [ -0.0003398800000000, -0.0005562000000000, 0.0005248900000000 ] - [ 0.0002879700000000, 0.0004131100000000, -0.0003324200000000 ] - [ 0.0005102900000000, -0.0013573700000000, 0.0029493800000000 ] - [ 0.0016836300000000, -0.0040613300000000, -0.0019658800000000 ] - [ -0.0001978200000000, -0.0003796900000000, 0.0004472100000000 ] - [ 0.0001159500000000, -0.0000740800000000, -0.0011767300000000 ] - [ 0.0617981900000000, -0.0409610900000000, 0.2081872600000000 ] - [ -0.0005242300000000, -0.0016636300000000, -0.0018760300000000 ] - [ -0.0037243800000000, 0.0099804500000000, 0.0114678000000000 ] - [ 0.0002286700000000, 0.0009039100000000, -0.0037339800000000 ] - [ -0.0028533100000000, 0.0000157800000000, 0.0024935500000000 ] - [ -0.0045183200000000, -0.0002226600000000, 0.0023850400000000 ] - [ 0.0160606900000000, -0.0025712800000000, 0.0054431100000000 ] - [ -0.0000782500000000, 0.0007796000000000, 0.0023052800000000 ] - [ 0.0033573000000000, 0.0032778200000000, -0.0017755400000000 ] - [ -0.0050778000000000, 0.0001335700000000, 0.0076780200000000 ] - [ -0.0001622100000000, -0.0006321400000000, 0.0011000700000000 ] - [ 0.0012384500000000, -0.0011621600000000, -0.0024782700000000 ] - [ -0.0009370700000000, 0.0008278800000000, 0.0011080100000000 ] - [ -0.0861107200000000, 0.0441596100000000, -0.2801552300000000 ] - [ -0.0007326400000000, -0.0032958100000000, -0.0014385600000000 ] - [ 0.0000155800000000, -0.0013392500000000, 0.0000590900000000 ] - [ -0.0008181600000000, -0.0006305200000000, 0.0006565300000000 ] - [ 0.0009524000000000, -0.0014334500000000, 0.0060151000000000 ] - [ 0.0053781000000000, 0.0037606800000000, 0.0275574800000000 ] - [ 0.0004970100000000, 0.0000775800000000, 0.0000491400000000 ] - [ -0.0000153800000000, 0.0000896200000000, 0.0002820900000000 ] - [ -0.0004919400000000, -0.0003270400000000, 0.0003405700000000 ] - [ 0.0013645600000000, 0.0025002700000000, -0.0022093600000000 ] - [ -0.0000736000000000, 0.0000821200000000, 0.0007002400000000 ] - [ 0.0000326100000000, 0.0000553400000000, -0.0004238900000000 ] - [ 0.0004795200000000, 0.0005697900000000, -0.0005608500000000 ] - [ -0.0000754600000000, -0.0010147400000000, -0.0018099600000000 ] - [ -0.0018567000000000, 0.0032531900000000, -0.0067108700000000 ] - [ -0.0015394000000000, -0.0001813400000000, 0.0010321100000000 ] - [ 0.0002528800000000, -0.0001958100000000, 0.0010764300000000 ] - [ 0.0000191000000000, 0.0000095400000000, 0.0005040100000000 ] - [ 0.0008054900000000, -0.0011232600000000, -0.0013137500000000 ] - [ 0.0003088700000000, -0.0002862000000000, 0.0006619000000000 ] - [ -0.0003348900000000, 0.0000415400000000, -0.0008930000000000 ] - [ 0.0006268800000000, 0.0000529600000000, -0.0004690700000000 ] - [ -0.0006391300000000, -0.0021055500000000, 0.0018761200000000 ] - [ -0.0006711400000000, 0.0001670700000000, 0.0004939000000000 ] - [ 0.0000941200000000, -0.0011734600000000, 0.0058087100000000 ] - [ -0.0005993900000000, -0.0000988800000000, -0.0001091200000000 ] - [ 0.0002110800000000, 0.0012776000000000, -0.0002848900000000 ] - [ 0.0010399000000000, -0.0022500700000000, -0.0019532700000000 ] - [ -0.0001210400000000, 0.0001855600000000, 0.0011394600000000 ] - [ 0.0006512700000000, -0.0002576900000000, 0.0017706500000000 ] - [ 0.0000741100000000, 0.0000707600000000, -0.0008159500000000 ] - [ -0.0000177500000000, 0.0004190600000000, 0.0004934500000000 ] - [ 0.0054210200000000, -0.0208522900000000, 0.0069294400000000 ] - [ -0.0013154800000000, 0.0009723900000000, 0.0004405700000000 ] - [ -0.0003270200000000, 0.0018868100000000, 0.0029326200000000 ] - [ 0.0004015800000000, 0.0006539800000000, 0.0001729500000000 ] - [ 0.0001076100000000, 0.0002242000000000, -0.0002027900000000 ] - [ -0.0034147900000000, 0.0048076200000000, 0.0082305900000000 ] - [ 0.0001476800000000, 0.0001526800000000, 0.0027067300000000 ] - [ 0.0000673500000000, -0.0000284300000000, -0.0004324400000000 ] - [ 0.0019905700000000, -0.0006758300000000, 0.0013101000000000 ] - [ 0.0016397300000000, 0.0014801300000000, 0.0008011200000000 ] - [ 0.0002348900000000, 0.0012102700000000, -0.0011084700000000 ] - [ -0.0003903100000000, 0.0008567200000000, -0.0008348800000000 ] - [ 0.0092477900000000, -0.0014587000000000, 0.0014262200000000 ] - [ 0.0014828900000000, 0.0010172600000000, -0.0000339600000000 ] - [ 0.0008026000000000, -0.0003912400000000, 0.0013287400000000 ] - [ 0.0001742700000000, -0.0009094000000000, 0.0011315600000000 ] - [ 0.0006668100000000, 0.0006019200000000, -0.0030026100000000 ]- atom: 48 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0015684700000000, -0.0014445700000000, -0.0071522400000000 ] - [ 0.0007165900000000, -0.0013314900000000, -0.0091146400000000 ] - [ 0.0003019700000000, -0.0003662200000000, -0.0006304300000000 ] - [ -0.0002289100000000, 0.0006912000000000, -0.0012423700000000 ] - [ -0.0011379100000000, -0.0028232800000000, 0.0072375000000000 ] - [ -0.0007527800000000, 0.0002139000000000, 0.0028078300000000 ] - [ -0.0000049000000000, 0.0007392100000000, 0.0004791400000000 ] - [ 0.0000959500000000, 0.0001895000000000, 0.0007134000000000 ] - [ -0.0012208100000000, -0.0010494300000000, -0.0010355600000000 ] - [ -0.0010816300000000, 0.0022612200000000, 0.0010974000000000 ] - [ 0.0001081700000000, 0.0002669900000000, -0.0005581700000000 ] - [ 0.0000633300000000, -0.0006725200000000, 0.0001436700000000 ] - [ 0.0004156500000000, 0.0006348600000000, 0.0003345400000000 ] - [ -0.0006745300000000, 0.0009530800000000, -0.0002815500000000 ] - [ 0.0001959500000000, -0.0003864500000000, 0.0006869100000000 ] - [ -0.0001772800000000, -0.0003861100000000, 0.0004379000000000 ] - [ -0.0003892700000000, 0.0001756100000000, 0.0006572500000000 ] - [ 0.0002950000000000, -0.0000264400000000, -0.0002180800000000 ] - [ 0.0041680500000000, -0.0029510000000000, -0.0019362200000000 ] - [ 0.0023552900000000, -0.0034110900000000, 0.0043705400000000 ] - [ -0.0002419300000000, 0.0010693500000000, -0.0003561000000000 ] - [ -0.0035269800000000, 0.0022980800000000, -0.0069573500000000 ] - [ 0.0000018200000000, -0.0011855700000000, 0.0011054200000000 ] - [ 0.0066844900000000, 0.0049431600000000, 0.0054855400000000 ] - [ 0.0001833700000000, 0.0010912700000000, 0.0005205100000000 ] - [ -0.0001474900000000, 0.0006367800000000, 0.0024275300000000 ] - [ -0.0003354300000000, -0.0000846500000000, -0.0015032800000000 ] - [ -0.0016305500000000, -0.0024286300000000, 0.0087721100000000 ] - [ -0.0001036700000000, -0.0001890400000000, -0.0005840100000000 ] - [ 0.0001557200000000, 0.0003214300000000, 0.0003866500000000 ] - [ -0.0003233300000000, 0.0028960600000000, -0.0028400900000000 ] - [ -0.0018684600000000, 0.0024773300000000, 0.0020769100000000 ] - [ -0.0002458000000000, -0.0003683100000000, -0.0003857900000000 ] - [ -0.0003159700000000, -0.0014856800000000, 0.0010545900000000 ] - [ -0.0669302200000000, 0.0439278200000000, -0.2206178500000000 ] - [ 0.0007239800000000, 0.0001013400000000, 0.0017508800000000 ] - [ 0.0035247200000000, -0.0083910800000000, -0.0113600500000000 ] - [ -0.0000309600000000, -0.0024495400000000, 0.0038514400000000 ] - [ 0.0026384200000000, 0.0015473700000000, -0.0025979800000000 ] - [ 0.0049474500000000, -0.0005024000000000, -0.0023005800000000 ] - [ -0.0172840500000000, 0.0027526500000000, -0.0048185900000000 ] - [ 0.0000432100000000, -0.0002231000000000, -0.0026109900000000 ] - [ -0.0042548000000000, -0.0033563100000000, 0.0020224300000000 ] - [ 0.0049309300000000, -0.0004091800000000, -0.0085912300000000 ] - [ -0.0003595800000000, 0.0008700100000000, -0.0014168100000000 ] - [ -0.0012661400000000, 0.0006089000000000, 0.0027824200000000 ] - [ 0.0002045400000000, -0.0008730800000000, -0.0000895800000000 ] - [ 0.0914887600000000, -0.0484682700000000, 0.2917734000000000 ] - [ 0.0002104800000000, 0.0030568800000000, 0.0017631400000000 ] - [ 0.0009207400000000, 0.0012435300000000, 0.0002063700000000 ] - [ -0.0001119200000000, 0.0007380000000000, -0.0003828700000000 ] - [ 0.0002290700000000, 0.0012715000000000, -0.0054394500000000 ] - [ -0.0053621700000000, -0.0035571000000000, -0.0290221000000000 ] - [ 0.0006787700000000, 0.0000798800000000, 0.0004938600000000 ] - [ -0.0001171100000000, -0.0002036900000000, -0.0008311200000000 ] - [ -0.0002398600000000, 0.0003765300000000, 0.0006578400000000 ] - [ -0.0008353900000000, -0.0027352900000000, 0.0025552100000000 ] - [ -0.0000601800000000, -0.0001969500000000, -0.0001498900000000 ] - [ -0.0001108700000000, 0.0002365800000000, -0.0005387600000000 ] - [ -0.0009964800000000, -0.0008069400000000, 0.0002345700000000 ] - [ 0.0001119900000000, 0.0004802200000000, 0.0014884400000000 ] - [ 0.0018106400000000, -0.0038118600000000, 0.0063615200000000 ] - [ 0.0014619100000000, -0.0001129300000000, -0.0000476500000000 ] - [ 0.0002661500000000, 0.0004305100000000, -0.0007587400000000 ] - [ 0.0000580200000000, -0.0002967500000000, 0.0004633400000000 ] - [ -0.0002812700000000, 0.0008803900000000, 0.0009708500000000 ] - [ 0.0004262900000000, 0.0002460100000000, 0.0003427500000000 ] - [ 0.0003646500000000, -0.0005693600000000, 0.0012034000000000 ] - [ 0.0005486400000000, 0.0001044100000000, -0.0000759300000000 ] - [ -0.0001023600000000, 0.0020477100000000, -0.0028824500000000 ] - [ -0.0005053100000000, -0.0003165400000000, 0.0000464700000000 ] - [ 0.0000261700000000, 0.0010543500000000, -0.0063479600000000 ] - [ -0.0005751400000000, -0.0000512500000000, -0.0004315800000000 ] - [ 0.0005225700000000, -0.0013089000000000, -0.0007210100000000 ] - [ -0.0019775800000000, 0.0021394200000000, 0.0016813300000000 ] - [ 0.0000894100000000, 0.0003630900000000, -0.0008203900000000 ] - [ -0.0006162200000000, 0.0008007100000000, -0.0014500200000000 ] - [ 0.0000592200000000, 0.0000482500000000, 0.0002658700000000 ] - [ -0.0000591600000000, -0.0001242900000000, 0.0004682800000000 ] - [ -0.0047192800000000, 0.0210515400000000, -0.0079442200000000 ] - [ 0.0003735900000000, -0.0008599000000000, -0.0007118800000000 ] - [ 0.0003545400000000, -0.0013494600000000, -0.0032491400000000 ] - [ 0.0001197800000000, -0.0004136700000000, -0.0004913000000000 ] - [ 0.0000251900000000, -0.0001040900000000, 0.0007491800000000 ] - [ 0.0028679500000000, -0.0045475300000000, -0.0078580900000000 ] - [ -0.0000068300000000, -0.0002723300000000, -0.0021501000000000 ] - [ 0.0000101000000000, -0.0002584000000000, -0.0005356500000000 ] - [ -0.0008169000000000, 0.0005261700000000, -0.0018420100000000 ] - [ -0.0007094200000000, -0.0013802900000000, -0.0005271700000000 ] - [ 0.0007015300000000, -0.0013012600000000, 0.0008467700000000 ] - [ -0.0003418600000000, -0.0008054700000000, -0.0001664100000000 ] - [ -0.0103390800000000, 0.0016016800000000, -0.0019904900000000 ] - [ -0.0007421400000000, -0.0009775600000000, 0.0010314500000000 ] - [ -0.0007168300000000, 0.0006732200000000, -0.0003720500000000 ] - [ 0.0007616200000000, 0.0010065500000000, -0.0014031500000000 ] - [ -0.0007971800000000, -0.0004990000000000, 0.0035345700000000 ]