# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bdba8e12-8b5d-48e4-add0-03118d98cbde/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 Na6P4Pb3S16 / R3m (160) / materials id 560831](https://mdr.nims.go.jp/datasets/5ccfc641-104a-4d00-b872-4496242f5252) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.612253206666677, 5.549636973333327, 2.031083236666665 ] # a - [ -9.612253203333323, 5.549636973333327, 2.031083236666665 ] # b - [ -0.000000003333324, -11.099273946666671, 2.031083236666665 ] # c points: - symbol: Na # 1 coordinates: [ 0.848398050000000, 0.399164100000002, 0.654183210000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.399164100000000, 0.848398050000003, 0.654183200000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.848398050000000, 0.654183200000002, 0.399164110000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.654183210000000, 0.399164110000001, 0.848398050000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.399164100000000, 0.654183210000003, 0.848398040000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.654183210000000, 0.848398050000001, 0.399164110000000 ] mass: 22.989769 - symbol: P # 7 coordinates: [ 0.234558310000000, 0.234558310000000, 0.760267460000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.760267450000000, 0.234558320000001, 0.234558300000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.234558310000000, 0.760267460000000, 0.234558310000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.422555990000000, 0.422555990000001, 0.422555990000000 ] mass: 30.973762 - symbol: Pb # 11 coordinates: [ 0.005212400000000, 0.005212410000002, 0.271030430000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.005212400000000, 0.271030440000002, 0.005212400000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.271030420000000, 0.005212410000000, 0.005212400000000 ] mass: 207.200000 - symbol: S # 14 coordinates: [ 0.201397750000000, 0.026919510000003, 0.566664450000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.471830400000000, 0.647848090000001, 0.471830400000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.026919520000000, 0.566664450000002, 0.201397750000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.085305690000000, 0.085305690000000, 0.085305690000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.471830400000000, 0.471830410000001, 0.647848080000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.064911050000000, 0.576394050000002, 0.576394050000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.109203260000000, 0.109203260000000, 0.816080190000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.576394050000000, 0.576394060000001, 0.064911050000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.576394050000000, 0.064911060000001, 0.576394050000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.026919520000000, 0.201397750000002, 0.566664450000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.647848070000000, 0.471830410000002, 0.471830400000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.201397750000000, 0.566664440000003, 0.026919520000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.566664440000000, 0.026919520000001, 0.201397740000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.566664440000000, 0.201397750000001, 0.026919510000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.816080180000000, 0.109203270000001, 0.109203250000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.109203260000000, 0.816080190000000, 0.109203260000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.052016940184214, 0.030031994413477, 0.164116037844115 ] # a* - [ -0.052016940184214, 0.030031994444720, 0.164116037844115 ] # b* - [ 0.000000000000000, -0.060063988858197, 0.164116037844115 ] # c*unit_cell: lattice: - [ 19.224506410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -9.612253200000000, 16.648910919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.093249710000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.214482930000000, 0.979731910000000, 0.633915120000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.431915650000000, 0.313065250000000, 0.967248450000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.214482930000000, 0.234751010000000, 0.633915120000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.353601420000000, 0.452183740000000, 0.300581790000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.431915650000000, 0.118850410000000, 0.967248450000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.353601420000000, 0.901417680000000, 0.300581790000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.881149590000000, 0.313065250000000, 0.967248450000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.098582320000000, 0.646398580000000, 0.300581790000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.881149590000000, 0.568084350000000, 0.967248450000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.020268090000000, 0.785517070000000, 0.633915120000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 11 coordinates: [ 0.098582320000000, 0.452183740000000, 0.300581790000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 12 coordinates: [ 0.020268090000000, 0.234751010000000, 0.633915120000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 13 coordinates: [ 0.547816260000000, 0.646398580000000, 0.300581790000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.765248990000000, 0.979731910000000, 0.633915120000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.547816260000000, 0.901417680000000, 0.300581790000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.686934750000000, 0.118850410000000, 0.967248450000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.765248990000000, 0.785517070000000, 0.633915120000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.686934750000000, 0.568084350000000, 0.967248450000000 ] mass: 22.989769 reduced_to: 6 - symbol: P # 19 coordinates: [ 0.158096950000000, 0.316193900000000, 0.076461360000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.350472760000000, 0.175236390000000, 0.409794690000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.158096950000000, 0.841903050000000, 0.076461360000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.422555990000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.824763610000000, 0.649527240000000, 0.409794690000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 24 coordinates: [ 0.017139430000000, 0.508569720000000, 0.743128030000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 25 coordinates: [ 0.824763610000000, 0.175236390000000, 0.409794690000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.755889330000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 27 coordinates: [ 0.491430280000000, 0.982860570000000, 0.743128030000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 28 coordinates: [ 0.683806100000000, 0.841903050000000, 0.076461360000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 29 coordinates: [ 0.491430280000000, 0.508569720000000, 0.743128030000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.089222660000000 ] mass: 30.973762 reduced_to: 22 - symbol: Pb # 31 coordinates: [ 0.244727320000000, 0.489454650000000, 0.760485080000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.244727320000000, 0.755272680000000, 0.760485080000000 ] mass: 207.200000 reduced_to: 32 - symbol: Pb # 33 coordinates: [ 0.177212010000000, 0.088606010000000, 0.093818410000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.911393990000000, 0.822787990000000, 0.093818410000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 35 coordinates: [ 0.911393990000000, 0.088606010000000, 0.093818410000000 ] mass: 207.200000 reduced_to: 32 - symbol: Pb # 36 coordinates: [ 0.843878680000000, 0.421939340000000, 0.427151740000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.578060660000000, 0.156121320000000, 0.427151740000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 38 coordinates: [ 0.578060660000000, 0.421939340000000, 0.427151740000000 ] mass: 207.200000 reduced_to: 32 - symbol: Pb # 39 coordinates: [ 0.510545350000000, 0.755272680000000, 0.760485080000000 ] mass: 207.200000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.269737180000000, 0.364996120000000, 0.931660570000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.274660770000000, 0.725339230000000, 0.197169630000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.428592280000000, 0.396929490000000, 0.598327240000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.085305690000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.274660770000000, 0.549321550000000, 0.197169630000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.325678000000000, 0.162839000000000, 0.739233050000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.097707690000000, 0.195415380000000, 0.011495570000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.170494330000000, 0.340988670000000, 0.405899720000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.170494330000000, 0.829505670000000, 0.405899720000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.428592280000000, 0.031662790000000, 0.598327240000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.117345110000000, 0.058672560000000, 0.530502960000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.269737180000000, 0.904741050000000, 0.931660570000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.301670540000000, 0.063596160000000, 0.264993900000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.301670540000000, 0.238074390000000, 0.264993900000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.471251280000000, 0.235625650000000, 0.344828900000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.097707690000000, 0.902292310000000, 0.011495570000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.936403840000000, 0.698329460000000, 0.264993900000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 57 coordinates: [ 0.941327440000000, 0.058672560000000, 0.530502960000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 58 coordinates: [ 0.095258950000000, 0.730262820000000, 0.931660570000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.418639020000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 60 coordinates: [ 0.941327440000000, 0.882654890000000, 0.530502960000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 61 coordinates: [ 0.992344670000000, 0.496172340000000, 0.072566390000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 62 coordinates: [ 0.764374350000000, 0.528748720000000, 0.344828900000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 63 coordinates: [ 0.837161000000000, 0.674322000000000, 0.739233050000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 64 coordinates: [ 0.837161000000000, 0.162839000000000, 0.739233050000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 65 coordinates: [ 0.095258950000000, 0.364996120000000, 0.931660570000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 66 coordinates: [ 0.784011780000000, 0.392005900000000, 0.863836300000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 67 coordinates: [ 0.936403840000000, 0.238074390000000, 0.264993900000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 68 coordinates: [ 0.968337210000000, 0.396929490000000, 0.598327240000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 69 coordinates: [ 0.968337210000000, 0.571407720000000, 0.598327240000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 70 coordinates: [ 0.137917950000000, 0.568958980000000, 0.678162240000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 71 coordinates: [ 0.764374350000000, 0.235625650000000, 0.344828900000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 72 coordinates: [ 0.603070510000000, 0.031662790000000, 0.598327240000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 73 coordinates: [ 0.607994100000000, 0.392005900000000, 0.863836300000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 74 coordinates: [ 0.761925610000000, 0.063596160000000, 0.264993900000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.751972350000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 76 coordinates: [ 0.607994100000000, 0.215988220000000, 0.863836300000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 77 coordinates: [ 0.659011330000000, 0.829505670000000, 0.405899720000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 78 coordinates: [ 0.431041020000000, 0.862082050000000, 0.678162240000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 79 coordinates: [ 0.503827660000000, 0.007655330000000, 0.072566390000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 80 coordinates: [ 0.503827660000000, 0.496172340000000, 0.072566390000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 81 coordinates: [ 0.761925610000000, 0.698329460000000, 0.264993900000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.450678450000000, 0.725339230000000, 0.197169630000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 83 coordinates: [ 0.603070510000000, 0.571407720000000, 0.598327240000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 84 coordinates: [ 0.635003880000000, 0.730262820000000, 0.931660570000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 85 coordinates: [ 0.635003880000000, 0.904741050000000, 0.931660570000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 86 coordinates: [ 0.804584620000000, 0.902292310000000, 0.011495570000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 87 coordinates: [ 0.431041020000000, 0.568958980000000, 0.678162240000000 ] mass: 32.065000 reduced_to: 55supercell: lattice: - [ 19.224506410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -9.612253200000000, 16.648910919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.093249710000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.214482930000000, 0.979731910000000, 0.633915120000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.431915650000000, 0.313065250000000, 0.967248450000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.214482930000000, 0.234751010000000, 0.633915120000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.353601420000000, 0.452183740000000, 0.300581790000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.431915650000000, 0.118850410000000, 0.967248450000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.353601420000000, 0.901417680000000, 0.300581790000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.881149590000000, 0.313065250000000, 0.967248450000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.098582320000000, 0.646398580000000, 0.300581790000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.881149590000000, 0.568084350000000, 0.967248450000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.020268090000000, 0.785517070000000, 0.633915120000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 11 coordinates: [ 0.098582320000000, 0.452183740000000, 0.300581790000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 12 coordinates: [ 0.020268090000000, 0.234751010000000, 0.633915120000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 13 coordinates: [ 0.547816260000000, 0.646398580000000, 0.300581790000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.765248990000000, 0.979731910000000, 0.633915120000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.547816260000000, 0.901417680000000, 0.300581790000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.686934750000000, 0.118850410000000, 0.967248450000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.765248990000000, 0.785517070000000, 0.633915120000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.686934750000000, 0.568084350000000, 0.967248450000000 ] mass: 22.989769 reduced_to: 6 - symbol: P # 19 coordinates: [ 0.158096950000000, 0.316193900000000, 0.076461360000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.350472760000000, 0.175236390000000, 0.409794690000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.158096950000000, 0.841903050000000, 0.076461360000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.422555990000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.824763610000000, 0.649527240000000, 0.409794690000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 24 coordinates: [ 0.017139430000000, 0.508569720000000, 0.743128030000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 25 coordinates: [ 0.824763610000000, 0.175236390000000, 0.409794690000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.755889330000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 27 coordinates: [ 0.491430280000000, 0.982860570000000, 0.743128030000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 28 coordinates: [ 0.683806100000000, 0.841903050000000, 0.076461360000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 29 coordinates: [ 0.491430280000000, 0.508569720000000, 0.743128030000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.089222660000000 ] mass: 30.973762 reduced_to: 22 - symbol: Pb # 31 coordinates: [ 0.244727320000000, 0.489454650000000, 0.760485080000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.244727320000000, 0.755272680000000, 0.760485080000000 ] mass: 207.200000 reduced_to: 32 - symbol: Pb # 33 coordinates: [ 0.177212010000000, 0.088606010000000, 0.093818410000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.911393990000000, 0.822787990000000, 0.093818410000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 35 coordinates: [ 0.911393990000000, 0.088606010000000, 0.093818410000000 ] mass: 207.200000 reduced_to: 32 - symbol: Pb # 36 coordinates: [ 0.843878680000000, 0.421939340000000, 0.427151740000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.578060660000000, 0.156121320000000, 0.427151740000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 38 coordinates: [ 0.578060660000000, 0.421939340000000, 0.427151740000000 ] mass: 207.200000 reduced_to: 32 - symbol: Pb # 39 coordinates: [ 0.510545350000000, 0.755272680000000, 0.760485080000000 ] mass: 207.200000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.269737180000000, 0.364996120000000, 0.931660570000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.274660770000000, 0.725339230000000, 0.197169630000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.428592280000000, 0.396929490000000, 0.598327240000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.085305690000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.274660770000000, 0.549321550000000, 0.197169630000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.325678000000000, 0.162839000000000, 0.739233050000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.097707690000000, 0.195415380000000, 0.011495570000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.170494330000000, 0.340988670000000, 0.405899720000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.170494330000000, 0.829505670000000, 0.405899720000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.428592280000000, 0.031662790000000, 0.598327240000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.117345110000000, 0.058672560000000, 0.530502960000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.269737180000000, 0.904741050000000, 0.931660570000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.301670540000000, 0.063596160000000, 0.264993900000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.301670540000000, 0.238074390000000, 0.264993900000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.471251280000000, 0.235625650000000, 0.344828900000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.097707690000000, 0.902292310000000, 0.011495570000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.936403840000000, 0.698329460000000, 0.264993900000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 57 coordinates: [ 0.941327440000000, 0.058672560000000, 0.530502960000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 58 coordinates: [ 0.095258950000000, 0.730262820000000, 0.931660570000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.418639020000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 60 coordinates: [ 0.941327440000000, 0.882654890000000, 0.530502960000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 61 coordinates: [ 0.992344670000000, 0.496172340000000, 0.072566390000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 62 coordinates: [ 0.764374350000000, 0.528748720000000, 0.344828900000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 63 coordinates: [ 0.837161000000000, 0.674322000000000, 0.739233050000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 64 coordinates: [ 0.837161000000000, 0.162839000000000, 0.739233050000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 65 coordinates: [ 0.095258950000000, 0.364996120000000, 0.931660570000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 66 coordinates: [ 0.784011780000000, 0.392005900000000, 0.863836300000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 67 coordinates: [ 0.936403840000000, 0.238074390000000, 0.264993900000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 68 coordinates: [ 0.968337210000000, 0.396929490000000, 0.598327240000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 69 coordinates: [ 0.968337210000000, 0.571407720000000, 0.598327240000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 70 coordinates: [ 0.137917950000000, 0.568958980000000, 0.678162240000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 71 coordinates: [ 0.764374350000000, 0.235625650000000, 0.344828900000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 72 coordinates: [ 0.603070510000000, 0.031662790000000, 0.598327240000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 73 coordinates: [ 0.607994100000000, 0.392005900000000, 0.863836300000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 74 coordinates: [ 0.761925610000000, 0.063596160000000, 0.264993900000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.751972350000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 76 coordinates: [ 0.607994100000000, 0.215988220000000, 0.863836300000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 77 coordinates: [ 0.659011330000000, 0.829505670000000, 0.405899720000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 78 coordinates: [ 0.431041020000000, 0.862082050000000, 0.678162240000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 79 coordinates: [ 0.503827660000000, 0.007655330000000, 0.072566390000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 80 coordinates: [ 0.503827660000000, 0.496172340000000, 0.072566390000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 81 coordinates: [ 0.761925610000000, 0.698329460000000, 0.264993900000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.450678450000000, 0.725339230000000, 0.197169630000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 83 coordinates: [ 0.603070510000000, 0.571407720000000, 0.598327240000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 84 coordinates: [ 0.635003880000000, 0.730262820000000, 0.931660570000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 85 coordinates: [ 0.635003880000000, 0.904741050000000, 0.931660570000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 86 coordinates: [ 0.804584620000000, 0.902292310000000, 0.011495570000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 87 coordinates: [ 0.431041020000000, 0.568958980000000, 0.678162240000000 ] mass: 32.065000 reduced_to: 55displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0117856800000000, 0.0032213700000000, 0.0006988400000000 ] - [ 0.0001193600000000, 0.0001908300000000, -0.0002535600000000 ] - [ -0.0003281300000000, -0.0007325700000000, -0.0003687700000000 ] - [ -0.0001391000000000, -0.0000007100000000, -0.0003735300000000 ] - [ 0.0005232200000000, 0.0008178000000000, 0.0001489700000000 ] - [ 0.0007665200000000, -0.0006425400000000, -0.0007461300000000 ] - [ -0.0000480100000000, 0.0000133000000000, -0.0002947600000000 ] - [ 0.0000910500000000, -0.0000848500000000, -0.0003901300000000 ] - [ -0.0001156300000000, -0.0000741300000000, -0.0002717100000000 ] - [ -0.0002528400000000, 0.0017567100000000, -0.0002706300000000 ] - [ 0.0001595700000000, -0.0000443600000000, -0.0003925100000000 ] - [ 0.0001241800000000, -0.0004264600000000, -0.0002760700000000 ] - [ -0.0000258800000000, 0.0001004200000000, -0.0003704000000000 ] - [ 0.0005000500000000, 0.0001758900000000, -0.0002998000000000 ] - [ 0.0002645500000000, -0.0002687200000000, -0.0004223200000000 ] - [ 0.0001268100000000, 0.0001789600000000, -0.0002411600000000 ] - [ 0.0004275400000000, 0.0002572000000000, -0.0003098300000000 ] - [ 0.0000599200000000, -0.0000338800000000, -0.0002672600000000 ] - [ -0.0000840200000000, -0.0006234800000000, -0.0003675500000000 ] - [ -0.0005238800000000, 0.0017570600000000, -0.0002797000000000 ] - [ -0.0067278100000000, 0.0007001100000000, -0.0005562100000000 ] - [ 0.0034898000000000, 0.0022794800000000, 0.0016130500000000 ] - [ -0.0000325800000000, 0.0005148500000000, -0.0002098300000000 ] - [ -0.0003250500000000, -0.0001926900000000, -0.0003842700000000 ] - [ 0.0005939800000000, -0.0003108600000000, -0.0002459300000000 ] - [ -0.0000224100000000, 0.0004625500000000, 0.0002178500000000 ] - [ 0.0013360600000000, -0.0012674700000000, 0.0004948700000000 ] - [ 0.0005229500000000, 0.0002033900000000, -0.0003819700000000 ] - [ 0.0002145600000000, -0.0000446600000000, -0.0003631600000000 ] - [ 0.0003717000000000, -0.0002712000000000, 0.0002325500000000 ] - [ 0.0000249100000000, -0.0002028500000000, 0.0005514800000000 ] - [ 0.0007054300000000, -0.0016280200000000, 0.0002194000000000 ] - [ -0.0023500500000000, -0.0028542300000000, 0.0005483300000000 ] - [ 0.0004857000000000, 0.0012631800000000, 0.0007924800000000 ] - [ 0.0011271600000000, -0.0005927600000000, 0.0007546200000000 ] - [ -0.0002048700000000, -0.0000273600000000, 0.0004495800000000 ] - [ 0.0005056500000000, 0.0016108500000000, 0.0001848800000000 ] - [ 0.0001546500000000, 0.0001817700000000, 0.0004896100000000 ] - [ 0.0003667700000000, -0.0001807200000000, 0.0006281300000000 ] - [ 0.0001792100000000, 0.0001915800000000, 0.0000184300000000 ] - [ -0.0006872400000000, 0.0004862200000000, 0.0003175100000000 ] - [ -0.0001094700000000, -0.0000857700000000, 0.0000352300000000 ] - [ -0.0002507300000000, -0.0001871400000000, -0.0014833900000000 ] - [ -0.0000802700000000, -0.0001718400000000, 0.0002396300000000 ] - [ 0.0008051400000000, -0.0003636400000000, -0.0003069200000000 ] - [ -0.0000261300000000, 0.0005378700000000, 0.0004370300000000 ] - [ 0.0000351500000000, 0.0003989600000000, -0.0001081100000000 ] - [ 0.0025331500000000, -0.0016587900000000, -0.0007414000000000 ] - [ -0.0014207500000000, 0.0001240900000000, -0.0005481600000000 ] - [ 0.0021697200000000, -0.0025621200000000, -0.0003810200000000 ] - [ 0.0060207500000000, -0.0016237500000000, 0.0045143200000000 ] - [ 0.0021213200000000, 0.0013884500000000, -0.0035535500000000 ] - [ 0.0010845100000000, 0.0001785900000000, 0.0004394800000000 ] - [ 0.0001982300000000, -0.0002582800000000, 0.0002617100000000 ] - [ 0.0034422100000000, -0.0004430300000000, -0.0005099700000000 ] - [ 0.0001311200000000, -0.0003512200000000, 0.0001186800000000 ] - [ -0.0018766800000000, 0.0003001100000000, 0.0000922100000000 ] - [ 0.0009642700000000, 0.0001598700000000, 0.0003973400000000 ] - [ -0.0000090700000000, -0.0003691900000000, -0.0005569000000000 ] - [ -0.0007702600000000, -0.0010264200000000, -0.0001198400000000 ] - [ -0.0000670700000000, -0.0000135700000000, -0.0001474200000000 ] - [ -0.0000129300000000, -0.0003125000000000, 0.0002978100000000 ] - [ 0.0000172200000000, -0.0001440300000000, -0.0003166300000000 ] - [ -0.0001973600000000, 0.0000473000000000, -0.0002923600000000 ] - [ -0.0001224600000000, 0.0002257200000000, 0.0000054500000000 ] - [ 0.0002530000000000, 0.0000629300000000, 0.0001995800000000 ] - [ -0.0003518200000000, 0.0003187400000000, 0.0001606500000000 ] - [ 0.0001350700000000, 0.0000605300000000, 0.0000777300000000 ] - [ 0.0000378100000000, 0.0001749900000000, 0.0000639900000000 ] - [ 0.0000864400000000, 0.0002653200000000, 0.0003561200000000 ] - [ -0.0004551600000000, 0.0000493300000000, 0.0003150000000000 ] - [ -0.0008025200000000, -0.0001004100000000, 0.0000855600000000 ] - [ -0.0002935500000000, 0.0000725400000000, 0.0002054800000000 ] - [ -0.0005778200000000, 0.0000018300000000, 0.0001466300000000 ] - [ -0.0002623900000000, 0.0002354700000000, -0.0005939800000000 ] - [ -0.0000382200000000, -0.0008033600000000, 0.0002046600000000 ] - [ -0.0003501600000000, -0.0001472600000000, -0.0001205500000000 ] - [ -0.0003477700000000, 0.0004898900000000, 0.0003454000000000 ] - [ -0.0002794400000000, 0.0002007700000000, -0.0003411300000000 ] - [ 0.0000771400000000, -0.0000691700000000, -0.0001352800000000 ] - [ -0.0001637800000000, -0.0004680800000000, 0.0001529100000000 ] - [ 0.0002413300000000, 0.0002566000000000, 0.0002346400000000 ] - [ -0.0000235500000000, -0.0000028700000000, 0.0000194100000000 ] - [ -0.0002337700000000, -0.0001483100000000, -0.0000254300000000 ] - [ -0.0003371600000000, 0.0000837300000000, 0.0000091800000000 ] - [ -0.0004798600000000, -0.0001951100000000, 0.0004713100000000 ] - [ -0.0000015300000000, 0.0000132800000000, 0.0003714800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0117548600000000, -0.0030469600000000, -0.0013270900000000 ] - [ 0.0001492400000000, -0.0000117300000000, -0.0003528700000000 ] - [ 0.0003776100000000, 0.0003940700000000, -0.0001431300000000 ] - [ -0.0000993900000000, 0.0000956900000000, -0.0003557700000000 ] - [ -0.0002286600000000, -0.0006615100000000, -0.0007434800000000 ] - [ -0.0007940500000000, 0.0003645700000000, 0.0000165000000000 ] - [ -0.0001993200000000, 0.0001653700000000, -0.0002997800000000 ] - [ 0.0001216000000000, 0.0002530300000000, -0.0003501300000000 ] - [ 0.0001411800000000, -0.0002521700000000, -0.0003315800000000 ] - [ -0.0000426200000000, -0.0016536000000000, -0.0002342900000000 ] - [ 0.0000971100000000, 0.0001584300000000, -0.0003398200000000 ] - [ -0.0001747500000000, 0.0000983500000000, -0.0002182800000000 ] - [ -0.0001775000000000, 0.0000582800000000, -0.0003603100000000 ] - [ -0.0002380000000000, 0.0000315300000000, -0.0002174900000000 ] - [ -0.0002376500000000, -0.0000143200000000, -0.0003161000000000 ] - [ -0.0004031700000000, -0.0000535600000000, -0.0003512000000000 ] - [ -0.0001099400000000, -0.0001284900000000, -0.0001979100000000 ] - [ -0.0000874300000000, -0.0002837700000000, -0.0003150800000000 ] - [ 0.0000880000000000, 0.0008745900000000, -0.0003886700000000 ] - [ 0.0002950200000000, -0.0019099600000000, -0.0005062900000000 ] - [ 0.0069495900000000, -0.0008146700000000, -0.0002037600000000 ] - [ -0.0035063500000000, -0.0022694900000000, -0.0011673400000000 ] - [ 0.0000368100000000, -0.0002590800000000, -0.0005844900000000 ] - [ 0.0001129900000000, 0.0000682700000000, -0.0004219300000000 ] - [ -0.0003697600000000, 0.0001819200000000, -0.0005465000000000 ] - [ 0.0000113600000000, -0.0004531800000000, 0.0002457200000000 ] - [ -0.0013207700000000, 0.0014914900000000, -0.0012877400000000 ] - [ -0.0007403500000000, -0.0003330600000000, -0.0003743600000000 ] - [ -0.0000046700000000, -0.0000775900000000, -0.0004436200000000 ] - [ -0.0003749900000000, 0.0002713600000000, 0.0002751200000000 ] - [ -0.0000267900000000, 0.0006801000000000, 0.0005930200000000 ] - [ -0.0002984800000000, 0.0013908900000000, 0.0009303900000000 ] - [ 0.0019575900000000, 0.0026238400000000, 0.0005070200000000 ] - [ -0.0004812500000000, -0.0007852700000000, 0.0002651300000000 ] - [ -0.0007102000000000, 0.0003525000000000, 0.0003055600000000 ] - [ -0.0002063900000000, -0.0002058000000000, 0.0005479100000000 ] - [ -0.0005080300000000, -0.0011222500000000, 0.0008143300000000 ] - [ 0.0002546800000000, -0.0004219100000000, 0.0005122000000000 ] - [ -0.0007815000000000, -0.0000607900000000, 0.0005215300000000 ] - [ -0.0000053700000000, -0.0002882100000000, 0.0001112700000000 ] - [ -0.0000866200000000, -0.0000402600000000, 0.0000986000000000 ] - [ -0.0000697200000000, -0.0000183300000000, 0.0000723500000000 ] - [ 0.0002469400000000, 0.0001889900000000, 0.0004295800000000 ] - [ 0.0000695500000000, -0.0006952400000000, 0.0001686700000000 ] - [ -0.0009924200000000, 0.0002327200000000, -0.0000063600000000 ] - [ 0.0000215200000000, -0.0004238700000000, 0.0003615500000000 ] - [ -0.0000133900000000, -0.0001572500000000, -0.0002108900000000 ] - [ -0.0023463400000000, 0.0015528900000000, 0.0004243800000000 ] - [ 0.0012216500000000, -0.0002132900000000, 0.0006459800000000 ] - [ -0.0016015000000000, 0.0030735500000000, 0.0007485500000000 ] - [ -0.0059254700000000, 0.0017263700000000, -0.0042497000000000 ] - [ -0.0019757400000000, -0.0014746700000000, 0.0036671400000000 ] - [ -0.0011038200000000, 0.0000299700000000, -0.0003097400000000 ] - [ -0.0002929600000000, 0.0002089500000000, 0.0005290100000000 ] - [ -0.0033781900000000, 0.0003617200000000, 0.0013582100000000 ] - [ 0.0000476400000000, 0.0002557900000000, 0.0000161900000000 ] - [ 0.0011225100000000, 0.0001320900000000, 0.0003224600000000 ] - [ -0.0011423000000000, -0.0002642300000000, -0.0002766900000000 ] - [ 0.0000071400000000, 0.0003680500000000, -0.0005118500000000 ] - [ 0.0007653300000000, 0.0001868600000000, 0.0005325200000000 ] - [ -0.0001129600000000, -0.0001163200000000, -0.0001693600000000 ] - [ 0.0000101100000000, 0.0004276300000000, 0.0004916400000000 ] - [ 0.0000038000000000, 0.0003751600000000, 0.0000068300000000 ] - [ 0.0003824400000000, -0.0001548300000000, -0.0000145900000000 ] - [ -0.0000630400000000, -0.0003186400000000, 0.0001193500000000 ] - [ 0.0004756500000000, 0.0003688900000000, 0.0002184400000000 ] - [ 0.0003552800000000, -0.0001105200000000, -0.0000289100000000 ] - [ 0.0000373600000000, -0.0001688000000000, 0.0000344200000000 ] - [ -0.0000520000000000, 0.0000316300000000, 0.0000440600000000 ] - [ -0.0001681900000000, -0.0003091900000000, 0.0004401900000000 ] - [ 0.0005488400000000, -0.0001049300000000, 0.0004768400000000 ] - [ 0.0009743200000000, 0.0000038100000000, 0.0000255700000000 ] - [ -0.0004562200000000, 0.0003600600000000, 0.0002153400000000 ] - [ 0.0003974600000000, -0.0001108900000000, -0.0000157200000000 ] - [ 0.0002620300000000, -0.0002340100000000, -0.0004950000000000 ] - [ 0.0000285500000000, -0.0000478600000000, 0.0002128500000000 ] - [ 0.0001519200000000, 0.0000076400000000, -0.0001971100000000 ] - [ 0.0003436000000000, -0.0003929100000000, 0.0004490200000000 ] - [ 0.0003006200000000, 0.0000213000000000, 0.0000205600000000 ] - [ 0.0001018800000000, -0.0000338700000000, -0.0001781900000000 ] - [ -0.0000261400000000, 0.0003757200000000, -0.0000217100000000 ] - [ 0.0005052600000000, 0.0001875700000000, 0.0001732700000000 ] - [ 0.0000258000000000, 0.0002114800000000, 0.0000888700000000 ] - [ 0.0004038100000000, 0.0000441500000000, 0.0001553100000000 ] - [ 0.0003230100000000, 0.0001236100000000, 0.0001170500000000 ] - [ 0.0003769800000000, 0.0001412200000000, 0.0003289000000000 ] - [ 0.0000757300000000, -0.0000548300000000, 0.0004254600000000 ]- atom: 1 displacement: [ -0.0049999999994631, 0.0086602540381543, 0.0000000000000000 ] forces: - [ 0.0084727800000000, -0.0177673400000000, 0.0056958600000000 ] - [ 0.0002983300000000, 0.0007649900000000, -0.0001168300000000 ] - [ -0.0004408500000000, 0.0004456200000000, -0.0002225900000000 ] - [ -0.0002545000000000, 0.0002934000000000, -0.0003759300000000 ] - [ 0.0010016100000000, -0.0004587800000000, -0.0003193100000000 ] - [ -0.0012327400000000, -0.0004171600000000, -0.0002045600000000 ] - [ -0.0001574800000000, 0.0002412100000000, -0.0003159100000000 ] - [ 0.0000409100000000, 0.0008913400000000, -0.0004057100000000 ] - [ 0.0001986500000000, -0.0000143300000000, -0.0003225000000000 ] - [ 0.0014468300000000, 0.0008772800000000, -0.0003591800000000 ] - [ 0.0000238700000000, 0.0003021600000000, -0.0003235200000000 ] - [ -0.0001948200000000, 0.0000337600000000, -0.0002515100000000 ] - [ -0.0002190500000000, 0.0001833800000000, -0.0003879200000000 ] - [ -0.0001054100000000, -0.0000397900000000, -0.0002041200000000 ] - [ -0.0001752600000000, -0.0002067500000000, -0.0003354800000000 ] - [ -0.0002738600000000, -0.0000205200000000, -0.0003145400000000 ] - [ 0.0000733500000000, -0.0000434700000000, -0.0002368500000000 ] - [ 0.0000727500000000, -0.0000869100000000, -0.0002791900000000 ] - [ -0.0001493000000000, 0.0009169300000000, -0.0003298300000000 ] - [ 0.0015400500000000, 0.0019265400000000, -0.0046747500000000 ] - [ 0.0048783800000000, -0.0001279000000000, 0.0020642700000000 ] - [ -0.0031880300000000, -0.0035217600000000, -0.0009194900000000 ] - [ 0.0003502000000000, 0.0004211900000000, -0.0006255600000000 ] - [ 0.0000668400000000, 0.0003463900000000, -0.0004524600000000 ] - [ -0.0001791500000000, 0.0000838800000000, -0.0005089100000000 ] - [ 0.0004156100000000, -0.0000541200000000, 0.0002060800000000 ] - [ -0.0004617100000000, -0.0000693400000000, -0.0005434000000000 ] - [ -0.0004668000000000, -0.0002011400000000, -0.0003173300000000 ] - [ -0.0001540600000000, 0.0004578400000000, -0.0003221900000000 ] - [ -0.0011362900000000, 0.0007802100000000, 0.0003933800000000 ] - [ -0.0003267100000000, 0.0012579500000000, 0.0005933100000000 ] - [ -0.0019963900000000, 0.0019242000000000, 0.0005179300000000 ] - [ -0.0018721600000000, -0.0000191700000000, 0.0012318700000000 ] - [ 0.0008972900000000, -0.0004557800000000, 0.0002978100000000 ] - [ -0.0005019600000000, 0.0000626400000000, 0.0003258400000000 ] - [ 0.0002320400000000, 0.0003406600000000, 0.0005546000000000 ] - [ 0.0003049200000000, -0.0007939500000000, 0.0007323700000000 ] - [ 0.0006000100000000, 0.0004252800000000, 0.0005310400000000 ] - [ -0.0008315900000000, -0.0001171400000000, 0.0006168400000000 ] - [ 0.0003766700000000, -0.0005563400000000, 0.0001757300000000 ] - [ 0.0005015300000000, -0.0003571300000000, 0.0003617100000000 ] - [ -0.0001439400000000, -0.0005053900000000, 0.0000265200000000 ] - [ 0.0006771200000000, 0.0008903200000000, 0.0002484300000000 ] - [ 0.0002140600000000, -0.0010495100000000, 0.0001408500000000 ] - [ -0.0007955600000000, 0.0001810400000000, 0.0012426600000000 ] - [ 0.0003041300000000, -0.0005473500000000, 0.0003441500000000 ] - [ 0.0001370200000000, -0.0002299300000000, -0.0002646900000000 ] - [ -0.0022112700000000, 0.0054264800000000, 0.0007068500000000 ] - [ 0.0005576100000000, 0.0005457100000000, 0.0001435100000000 ] - [ -0.0015300300000000, 0.0043783700000000, 0.0000685700000000 ] - [ -0.0049977000000000, 0.0025240300000000, -0.0049142900000000 ] - [ 0.0008341700000000, 0.0014091300000000, -0.0018378200000000 ] - [ -0.0001995100000000, -0.0000831900000000, 0.0005817200000000 ] - [ -0.0010630100000000, -0.0004683500000000, 0.0009613500000000 ] - [ -0.0021652700000000, 0.0016100800000000, 0.0002534100000000 ] - [ -0.0004101300000000, -0.0000240600000000, 0.0000486000000000 ] - [ 0.0010457200000000, 0.0003856600000000, 0.0003832500000000 ] - [ -0.0006181300000000, -0.0007525700000000, -0.0010555500000000 ] - [ -0.0002764800000000, 0.0000678900000000, -0.0005193100000000 ] - [ 0.0001552200000000, 0.0007838300000000, 0.0002846300000000 ] - [ -0.0001400600000000, -0.0003280500000000, -0.0001303400000000 ] - [ -0.0002129300000000, -0.0001588400000000, 0.0004348000000000 ] - [ -0.0001767000000000, 0.0001373000000000, -0.0000472100000000 ] - [ 0.0002849200000000, -0.0001529000000000, -0.0000659200000000 ] - [ 0.0000875000000000, -0.0004639300000000, 0.0001764200000000 ] - [ 0.0001535400000000, 0.0001223100000000, 0.0002128100000000 ] - [ 0.0001954400000000, -0.0000427400000000, 0.0000244800000000 ] - [ -0.0000225300000000, -0.0003908800000000, -0.0000220000000000 ] - [ -0.0001157700000000, -0.0004296000000000, -0.0000178900000000 ] - [ -0.0000821800000000, -0.0005905400000000, 0.0004548200000000 ] - [ 0.0002948200000000, -0.0001719100000000, 0.0004379700000000 ] - [ 0.0003410900000000, 0.0003227700000000, -0.0000980800000000 ] - [ -0.0006836600000000, 0.0002134900000000, 0.0002741000000000 ] - [ 0.0002808400000000, -0.0000998900000000, 0.0000275900000000 ] - [ 0.0007164300000000, -0.0005200400000000, -0.0006331300000000 ] - [ -0.0001698100000000, -0.0003601100000000, 0.0002961900000000 ] - [ 0.0000670200000000, 0.0000174000000000, -0.0002418300000000 ] - [ 0.0004122600000000, 0.0004019700000000, 0.0004299900000000 ] - [ 0.0001853600000000, 0.0004005000000000, -0.0001183300000000 ] - [ 0.0001407600000000, -0.0002397900000000, -0.0001708700000000 ] - [ -0.0003038400000000, 0.0000018800000000, 0.0001286000000000 ] - [ 0.0008282000000000, 0.0002348800000000, 0.0001744800000000 ] - [ 0.0000356100000000, -0.0001580100000000, -0.0000017800000000 ] - [ 0.0003341500000000, 0.0000507500000000, 0.0001386200000000 ] - [ 0.0001867000000000, 0.0001439800000000, 0.0001005200000000 ] - [ 0.0000910100000000, 0.0001851500000000, 0.0003096900000000 ] - [ 0.0002833100000000, -0.0003153500000000, 0.0004543500000000 ]- atom: 1 displacement: [ 0.0049999999994631, -0.0086602540381543, 0.0000000000000000 ] forces: - [ -0.0087119600000000, 0.0179992800000000, -0.0062254500000000 ] - [ -0.0000061100000000, -0.0005897200000000, -0.0004941500000000 ] - [ 0.0004633300000000, -0.0008045200000000, -0.0002966200000000 ] - [ 0.0000080600000000, -0.0001661700000000, -0.0003588200000000 ] - [ -0.0007003900000000, 0.0006304000000000, -0.0002859500000000 ] - [ 0.0012236000000000, 0.0001283400000000, -0.0005240400000000 ] - [ -0.0001213400000000, -0.0000722100000000, -0.0002848100000000 ] - [ 0.0002039100000000, -0.0007333500000000, -0.0003403700000000 ] - [ -0.0001973700000000, -0.0003347700000000, -0.0002870500000000 ] - [ -0.0017606000000000, -0.0007325800000000, -0.0001529900000000 ] - [ 0.0002403200000000, -0.0001577900000000, -0.0004149500000000 ] - [ 0.0001678200000000, -0.0003842400000000, -0.0002494400000000 ] - [ -0.0000144900000000, -0.0000328400000000, -0.0003490900000000 ] - [ 0.0003967000000000, 0.0002392800000000, -0.0003196400000000 ] - [ 0.0001838000000000, -0.0000917000000000, -0.0004073200000000 ] - [ -0.0000112900000000, 0.0001775600000000, -0.0002840100000000 ] - [ 0.0002525600000000, 0.0002058500000000, -0.0002776800000000 ] - [ -0.0000770700000000, -0.0002522300000000, -0.0003090700000000 ] - [ 0.0001526600000000, -0.0006565300000000, -0.0004270700000000 ] - [ -0.0017597800000000, -0.0020645900000000, 0.0038601900000000 ] - [ -0.0046684600000000, 0.0000083800000000, -0.0028179600000000 ] - [ 0.0031790600000000, 0.0035200600000000, 0.0013593400000000 ] - [ -0.0003467100000000, -0.0001547800000000, -0.0001688000000000 ] - [ -0.0002871800000000, -0.0004762000000000, -0.0003546300000000 ] - [ 0.0004114300000000, -0.0002166700000000, -0.0002850000000000 ] - [ -0.0004253400000000, 0.0000606500000000, 0.0002479700000000 ] - [ 0.0004643400000000, 0.0003241700000000, -0.0002649800000000 ] - [ 0.0002405200000000, 0.0000681300000000, -0.0004397800000000 ] - [ 0.0003728300000000, -0.0005828500000000, -0.0004852100000000 ] - [ 0.0011362400000000, -0.0007793300000000, 0.0001044600000000 ] - [ 0.0003251200000000, -0.0007681900000000, 0.0005742000000000 ] - [ 0.0024254300000000, -0.0021727900000000, 0.0006495700000000 ] - [ 0.0014457900000000, -0.0002239300000000, -0.0001438900000000 ] - [ -0.0008943600000000, 0.0009499400000000, 0.0007778600000000 ] - [ 0.0009284800000000, -0.0003084200000000, 0.0007485600000000 ] - [ -0.0006553000000000, -0.0005810400000000, 0.0004597000000000 ] - [ -0.0003082500000000, 0.0012806700000000, 0.0002836700000000 ] - [ -0.0001797500000000, -0.0006684800000000, 0.0004831900000000 ] - [ 0.0004090900000000, -0.0001245400000000, 0.0005465800000000 ] - [ -0.0002091700000000, 0.0004610900000000, -0.0000412000000000 ] - [ -0.0012962600000000, 0.0008153400000000, 0.0000652700000000 ] - [ -0.0000308600000000, 0.0004075700000000, 0.0000863500000000 ] - [ -0.0006761800000000, -0.0008865200000000, -0.0013202900000000 ] - [ -0.0002251500000000, 0.0001608800000000, 0.0002781900000000 ] - [ 0.0006153900000000, -0.0002264600000000, -0.0015520600000000 ] - [ -0.0003076600000000, 0.0006543400000000, 0.0004538300000000 ] - [ -0.0001147400000000, 0.0004733500000000, -0.0000706200000000 ] - [ 0.0024584400000000, -0.0057544800000000, -0.0011601300000000 ] - [ -0.0007400400000000, -0.0006426500000000, -0.0000303600000000 ] - [ 0.0021293200000000, -0.0038720700000000, 0.0003084400000000 ] - [ 0.0051311000000000, -0.0024042500000000, 0.0052113600000000 ] - [ -0.0006620600000000, -0.0015206700000000, 0.0019803800000000 ] - [ 0.0001838100000000, 0.0002857700000000, -0.0004442800000000 ] - [ 0.0009711700000000, 0.0004224700000000, -0.0001677800000000 ] - [ 0.0022613200000000, -0.0016624500000000, 0.0005415400000000 ] - [ 0.0005829900000000, -0.0000703500000000, 0.0000913100000000 ] - [ -0.0018164600000000, 0.0000596800000000, 0.0000432700000000 ] - [ 0.0004444900000000, 0.0006574500000000, 0.0011844200000000 ] - [ 0.0002741300000000, -0.0000651100000000, -0.0005667700000000 ] - [ -0.0001663500000000, -0.0016431900000000, 0.0001356200000000 ] - [ -0.0000405100000000, 0.0001991500000000, -0.0002030600000000 ] - [ 0.0002104700000000, 0.0002656200000000, 0.0003542500000000 ] - [ 0.0001980800000000, 0.0000951700000000, -0.0002795000000000 ] - [ -0.0000979100000000, 0.0000460400000000, -0.0002572600000000 ] - [ -0.0002642700000000, 0.0003725000000000, -0.0000463100000000 ] - [ 0.0005949800000000, 0.0003225100000000, 0.0002157400000000 ] - [ -0.0001944300000000, 0.0002444100000000, 0.0001120600000000 ] - [ 0.0001911700000000, 0.0002908300000000, 0.0001398100000000 ] - [ 0.0001060900000000, 0.0006323200000000, 0.0001314000000000 ] - [ 0.0000085600000000, 0.0005525900000000, 0.0003409900000000 ] - [ -0.0002062200000000, 0.0001224200000000, 0.0003533600000000 ] - [ -0.0001685700000000, -0.0004189400000000, 0.0002152600000000 ] - [ -0.0000862800000000, 0.0002312700000000, 0.0001582900000000 ] - [ -0.0004544700000000, -0.0000002400000000, 0.0001085800000000 ] - [ -0.0007189800000000, 0.0005216600000000, -0.0004741700000000 ] - [ 0.0001596700000000, -0.0005089200000000, 0.0001331000000000 ] - [ -0.0002662100000000, -0.0001573100000000, -0.0000926700000000 ] - [ -0.0004156200000000, -0.0003185400000000, 0.0003645800000000 ] - [ -0.0001632000000000, -0.0001788400000000, -0.0002154100000000 ] - [ 0.0000392000000000, 0.0001369500000000, -0.0001585700000000 ] - [ 0.0001233900000000, -0.0000935700000000, 0.0000076800000000 ] - [ -0.0000638400000000, 0.0002200400000000, 0.0002446700000000 ] - [ -0.0000375100000000, 0.0003595600000000, 0.0001151300000000 ] - [ -0.0001684300000000, -0.0001477700000000, -0.0000034200000000 ] - [ -0.0001960000000000, 0.0000549700000000, 0.0000310700000000 ] - [ -0.0001856300000000, -0.0002337200000000, 0.0004894500000000 ] - [ -0.0002161300000000, 0.0002778400000000, 0.0003419500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007930700000000, 0.0075516600000000, -0.0200247800000000 ] - [ 0.0001496400000000, 0.0000418500000000, -0.0001997200000000 ] - [ -0.0000444400000000, -0.0002510500000000, -0.0003320900000000 ] - [ -0.0001018800000000, -0.0000136500000000, -0.0003644300000000 ] - [ 0.0003080800000000, 0.0004196600000000, 0.0001053000000000 ] - [ -0.0004498800000000, 0.0001353200000000, 0.0000471800000000 ] - [ -0.0001219100000000, 0.0000649400000000, -0.0002930800000000 ] - [ 0.0000516900000000, 0.0003309400000000, -0.0002663200000000 ] - [ 0.0000007800000000, -0.0002095600000000, -0.0003078300000000 ] - [ -0.0000420900000000, 0.0001320400000000, -0.0007037500000000 ] - [ 0.0001421700000000, 0.0000144800000000, -0.0003766500000000 ] - [ 0.0000055200000000, -0.0002027800000000, -0.0002567600000000 ] - [ -0.0000921600000000, 0.0000645900000000, -0.0003612900000000 ] - [ 0.0001672200000000, 0.0001475100000000, -0.0002852700000000 ] - [ 0.0000307700000000, -0.0001089000000000, -0.0003748000000000 ] - [ -0.0001279700000000, 0.0000707800000000, -0.0002959800000000 ] - [ 0.0001562100000000, 0.0000921600000000, -0.0002633400000000 ] - [ -0.0000374100000000, -0.0001955800000000, -0.0003016400000000 ] - [ 0.0000147500000000, -0.0000024400000000, -0.0003342800000000 ] - [ 0.0002436300000000, -0.0031667300000000, -0.0036098300000000 ] - [ 0.0006591100000000, -0.0025493600000000, 0.0050017300000000 ] - [ 0.0007037400000000, 0.0007850600000000, 0.0009795700000000 ] - [ 0.0000578200000000, 0.0000191500000000, -0.0004117500000000 ] - [ -0.0002790700000000, -0.0001133200000000, -0.0003973500000000 ] - [ 0.0001350600000000, -0.0000869400000000, -0.0003821800000000 ] - [ -0.0000537500000000, -0.0000306300000000, 0.0001984800000000 ] - [ -0.0000270700000000, 0.0004497600000000, -0.0003685200000000 ] - [ -0.0001221500000000, -0.0000941900000000, -0.0003591700000000 ] - [ 0.0001648600000000, -0.0000680300000000, -0.0003604000000000 ] - [ 0.0001599100000000, -0.0000415700000000, 0.0002375500000000 ] - [ 0.0000477200000000, 0.0000695600000000, 0.0005451200000000 ] - [ 0.0005658100000000, -0.0010964600000000, -0.0002757400000000 ] - [ -0.0001574200000000, 0.0011470100000000, 0.0041533900000000 ] - [ -0.0008794900000000, 0.0000560700000000, 0.0007370000000000 ] - [ 0.0002402100000000, -0.0000894700000000, 0.0006265500000000 ] - [ -0.0002858600000000, -0.0002003800000000, 0.0004938200000000 ] - [ -0.0001484200000000, 0.0003423700000000, 0.0004925000000000 ] - [ 0.0001904300000000, -0.0004330600000000, 0.0004379900000000 ] - [ -0.0001342500000000, -0.0001125100000000, 0.0005628400000000 ] - [ 0.0000418600000000, 0.0000348600000000, 0.0000255600000000 ] - [ -0.0005750400000000, 0.0003391900000000, 0.0003207100000000 ] - [ -0.0000907600000000, -0.0000447100000000, 0.0000282100000000 ] - [ -0.0000142200000000, -0.0001337100000000, -0.0006380700000000 ] - [ -0.0000448300000000, -0.0003234100000000, 0.0002275200000000 ] - [ -0.0000054100000000, 0.0000941500000000, 0.0012140800000000 ] - [ -0.0000491800000000, 0.0001541300000000, 0.0004099800000000 ] - [ -0.0000235400000000, 0.0001910900000000, -0.0001530200000000 ] - [ -0.0005112500000000, 0.0018146400000000, -0.0004748900000000 ] - [ -0.0002282800000000, -0.0002134800000000, 0.0001080300000000 ] - [ 0.0007633700000000, -0.0004078600000000, -0.0005245200000000 ] - [ 0.0044933700000000, -0.0016932900000000, 0.0034793800000000 ] - [ -0.0037208900000000, -0.0041996100000000, 0.0092066100000000 ] - [ -0.0005533200000000, 0.0004532000000000, 0.0001663300000000 ] - [ 0.0001661900000000, 0.0008300400000000, 0.0008840800000000 ] - [ -0.0011041700000000, -0.0006102800000000, 0.0010028500000000 ] - [ 0.0001767700000000, -0.0000879300000000, 0.0000727300000000 ] - [ -0.0008347100000000, 0.0001410700000000, 0.0000712500000000 ] - [ -0.0001301900000000, 0.0004452200000000, -0.0003938800000000 ] - [ 0.0000993600000000, 0.0000448600000000, -0.0005097000000000 ] - [ -0.0001240400000000, -0.0006942900000000, 0.0001260300000000 ] - [ -0.0000665300000000, -0.0000169300000000, -0.0001779700000000 ] - [ 0.0000442000000000, 0.0002073400000000, 0.0004122400000000 ] - [ 0.0000304400000000, 0.0001205300000000, -0.0001663100000000 ] - [ 0.0000688700000000, -0.0000366600000000, -0.0001617100000000 ] - [ -0.0001073000000000, 0.0000083900000000, 0.0000394300000000 ] - [ 0.0004028400000000, 0.0002489400000000, 0.0002153800000000 ] - [ -0.0000029600000000, 0.0001111900000000, 0.0000533500000000 ] - [ 0.0001500600000000, 0.0000118600000000, 0.0000756000000000 ] - [ 0.0000193500000000, 0.0001185500000000, 0.0001056200000000 ] - [ 0.0000382600000000, 0.0001771000000000, 0.0003990200000000 ] - [ 0.0000403500000000, -0.0000063200000000, 0.0003982700000000 ] - [ 0.0001189800000000, -0.0001485600000000, 0.0000650100000000 ] - [ -0.0003495500000000, 0.0002326400000000, 0.0002204300000000 ] - [ -0.0001381300000000, -0.0000496000000000, 0.0000461600000000 ] - [ -0.0001633000000000, 0.0000975700000000, -0.0006030700000000 ] - [ 0.0000145500000000, -0.0004041200000000, 0.0001996300000000 ] - [ -0.0001044600000000, -0.0000819100000000, -0.0001555000000000 ] - [ -0.0000826100000000, -0.0000710200000000, 0.0004344300000000 ] - [ 0.0000039500000000, -0.0000201100000000, -0.0001046100000000 ] - [ 0.0000826200000000, -0.0000216700000000, -0.0001726900000000 ] - [ -0.0000291200000000, 0.0001630400000000, -0.0000815700000000 ] - [ 0.0003505600000000, 0.0002093600000000, 0.0001983100000000 ] - [ -0.0000529300000000, 0.0001799700000000, 0.0001040000000000 ] - [ 0.0000722600000000, -0.0000655000000000, 0.0000542500000000 ] - [ 0.0000115800000000, 0.0000944000000000, 0.0000617700000000 ] - [ 0.0000305900000000, -0.0000682600000000, 0.0004021800000000 ] - [ 0.0000033700000000, 0.0000075600000000, 0.0003770000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012556300000000, -0.0073957700000000, 0.0196390500000000 ] - [ 0.0001319800000000, 0.0001343000000000, -0.0004107200000000 ] - [ 0.0000836500000000, -0.0000981900000000, -0.0001842900000000 ] - [ -0.0001394700000000, 0.0001232300000000, -0.0003681600000000 ] - [ -0.0000060100000000, -0.0002556300000000, -0.0007098000000000 ] - [ 0.0004276600000000, -0.0004168200000000, -0.0007683000000000 ] - [ -0.0001387800000000, 0.0001082400000000, -0.0003048500000000 ] - [ 0.0001770200000000, -0.0001690100000000, -0.0004778700000000 ] - [ 0.0000152400000000, -0.0001269700000000, -0.0002992800000000 ] - [ -0.0002559200000000, -0.0000009700000000, 0.0001919500000000 ] - [ 0.0001189600000000, 0.0001129500000000, -0.0003594900000000 ] - [ -0.0000447700000000, -0.0001357800000000, -0.0002423600000000 ] - [ -0.0001237400000000, 0.0000903000000000, -0.0003731200000000 ] - [ 0.0001083800000000, 0.0000562200000000, -0.0002363800000000 ] - [ -0.0000116300000000, -0.0001814500000000, -0.0003658900000000 ] - [ -0.0001519800000000, 0.0000677100000000, -0.0002999800000000 ] - [ 0.0001660900000000, 0.0000518300000000, -0.0002490100000000 ] - [ 0.0000214200000000, -0.0001323600000000, -0.0002842800000000 ] - [ -0.0000098300000000, 0.0002575600000000, -0.0004220000000000 ] - [ -0.0004749400000000, 0.0030361100000000, 0.0028349400000000 ] - [ -0.0004161500000000, 0.0023854800000000, -0.0057397300000000 ] - [ -0.0006990400000000, -0.0007737000000000, -0.0005334400000000 ] - [ -0.0000522700000000, 0.0002415300000000, -0.0003822300000000 ] - [ 0.0000619800000000, -0.0000152100000000, -0.0004094000000000 ] - [ 0.0000939900000000, -0.0000446700000000, -0.0004109400000000 ] - [ 0.0000448900000000, 0.0000352200000000, 0.0002584100000000 ] - [ 0.0000281500000000, -0.0001989800000000, -0.0004415900000000 ] - [ -0.0000992400000000, -0.0000377500000000, -0.0003976700000000 ] - [ 0.0000498600000000, -0.0000561600000000, -0.0004472200000000 ] - [ -0.0001587500000000, 0.0000416500000000, 0.0002623500000000 ] - [ -0.0000484500000000, 0.0004119300000000, 0.0006056200000000 ] - [ -0.0001471800000000, 0.0008544100000000, 0.0014252500000000 ] - [ -0.0002960100000000, -0.0013532600000000, -0.0030877100000000 ] - [ 0.0008738700000000, 0.0004284200000000, 0.0003280900000000 ] - [ 0.0001815000000000, -0.0001543600000000, 0.0004346800000000 ] - [ -0.0001301300000000, -0.0000377100000000, 0.0005061300000000 ] - [ 0.0001452500000000, 0.0001353100000000, 0.0005128200000000 ] - [ 0.0002261300000000, 0.0001924300000000, 0.0005655300000000 ] - [ -0.0002824700000000, -0.0001271200000000, 0.0005892100000000 ] - [ 0.0001295800000000, -0.0001304700000000, 0.0001066300000000 ] - [ -0.0002072300000000, 0.0001118500000000, 0.0001029500000000 ] - [ -0.0000843000000000, -0.0000565200000000, 0.0000824400000000 ] - [ 0.0000148600000000, 0.0001341300000000, -0.0004193300000000 ] - [ 0.0000346000000000, -0.0005525800000000, 0.0001884700000000 ] - [ -0.0001784400000000, -0.0002187600000000, -0.0015428100000000 ] - [ 0.0000480000000000, -0.0000421900000000, 0.0003880000000000 ] - [ 0.0000468800000000, 0.0000491100000000, -0.0001742800000000 ] - [ 0.0007221600000000, -0.0019794200000000, 0.0001280100000000 ] - [ 0.0000483300000000, 0.0001195700000000, 0.0000049600000000 ] - [ -0.0000275200000000, 0.0008332200000000, 0.0009399400000000 ] - [ -0.0043733100000000, 0.0017984300000000, -0.0032627100000000 ] - [ 0.0040369600000000, 0.0043105500000000, -0.0093620400000000 ] - [ 0.0005389700000000, -0.0002559600000000, -0.0000367300000000 ] - [ -0.0002665500000000, -0.0008886500000000, -0.0000940300000000 ] - [ 0.0011426600000000, 0.0005026800000000, -0.0001065300000000 ] - [ 0.0000003700000000, -0.0000083100000000, 0.0000644700000000 ] - [ 0.0000723500000000, 0.0002959500000000, 0.0003512600000000 ] - [ -0.0000481700000000, -0.0005451000000000, 0.0005146400000000 ] - [ -0.0001019300000000, -0.0000428000000000, -0.0005547500000000 ] - [ 0.0001127100000000, -0.0001582700000000, 0.0002897600000000 ] - [ -0.0001105400000000, -0.0001116400000000, -0.0001477200000000 ] - [ -0.0000463800000000, -0.0000935700000000, 0.0003773300000000 ] - [ -0.0000082200000000, 0.0001081500000000, -0.0001519400000000 ] - [ 0.0001167000000000, -0.0000697500000000, -0.0001538500000000 ] - [ -0.0000721800000000, -0.0001014100000000, 0.0000877600000000 ] - [ 0.0003345500000000, 0.0001880300000000, 0.0002096500000000 ] - [ 0.0000064400000000, 0.0000924500000000, 0.0000807400000000 ] - [ 0.0000213400000000, -0.0001161300000000, 0.0000395300000000 ] - [ -0.0000301600000000, 0.0000850400000000, 0.0000052400000000 ] - [ -0.0001168000000000, -0.0002184400000000, 0.0003967900000000 ] - [ 0.0000558800000000, -0.0000479000000000, 0.0003933000000000 ] - [ 0.0000593700000000, 0.0000519300000000, 0.0000490900000000 ] - [ -0.0004078400000000, 0.0002046300000000, 0.0002083800000000 ] - [ -0.0000363500000000, -0.0000554400000000, 0.0000867500000000 ] - [ 0.0001613700000000, -0.0000969200000000, -0.0004818600000000 ] - [ -0.0000237400000000, -0.0004513800000000, 0.0002259500000000 ] - [ -0.0000915800000000, -0.0000580000000000, -0.0001705000000000 ] - [ 0.0000808600000000, 0.0001604400000000, 0.0003607400000000 ] - [ 0.0000187100000000, 0.0002383500000000, -0.0002209500000000 ] - [ 0.0000961000000000, -0.0000812300000000, -0.0001491900000000 ] - [ -0.0001543400000000, -0.0002533400000000, 0.0002130600000000 ] - [ 0.0004026000000000, 0.0002376800000000, 0.0002171100000000 ] - [ 0.0000545600000000, 0.0000232500000000, 0.0000065400000000 ] - [ 0.0000958200000000, -0.0000362400000000, 0.0000783400000000 ] - [ -0.0000222600000000, 0.0001071100000000, 0.0000666200000000 ] - [ -0.0001298100000000, 0.0000146000000000, 0.0003971500000000 ] - [ 0.0000713000000000, -0.0000497200000000, 0.0004193400000000 ]- atom: 19 displacement: [ -0.0049999999994631, 0.0086602540381543, 0.0000000000000000 ] forces: - [ -0.0007397200000000, 0.0006199600000000, -0.0003713500000000 ] - [ 0.0006693800000000, -0.0006792000000000, -0.0000351100000000 ] - [ -0.0016043000000000, -0.0039302100000000, 0.0021424200000000 ] - [ 0.0015253600000000, 0.0005306400000000, -0.0007253400000000 ] - [ -0.0002928400000000, 0.0000851300000000, -0.0001714400000000 ] - [ -0.0001945900000000, 0.0003069200000000, -0.0003371000000000 ] - [ -0.0019951400000000, -0.0009159200000000, -0.0000028700000000 ] - [ -0.0001984700000000, 0.0007497400000000, -0.0004372500000000 ] - [ -0.0005387900000000, 0.0001880100000000, -0.0002666900000000 ] - [ -0.0005052000000000, 0.0005931800000000, -0.0002408100000000 ] - [ -0.0024340200000000, 0.0031518800000000, 0.0021561200000000 ] - [ 0.0020479200000000, -0.0068717300000000, 0.0002715700000000 ] - [ 0.0002395800000000, 0.0003625200000000, -0.0004877300000000 ] - [ 0.0008329600000000, 0.0003972800000000, -0.0003635700000000 ] - [ 0.0001826000000000, 0.0002747800000000, -0.0003389200000000 ] - [ 0.0000350100000000, -0.0000749100000000, -0.0001251700000000 ] - [ 0.0004551400000000, 0.0005402600000000, -0.0002234900000000 ] - [ 0.0001480800000000, 0.0000488900000000, -0.0002324500000000 ] - [ 0.1030638500000000, -0.1902062800000000, -0.0042042900000000 ] - [ -0.0009753200000000, -0.0008491300000000, -0.0004959300000000 ] - [ -0.0016753300000000, 0.0010704200000000, -0.0006456600000000 ] - [ -0.0000701000000000, 0.0030322600000000, 0.0004029200000000 ] - [ -0.0000761600000000, 0.0012263700000000, -0.0001443000000000 ] - [ -0.0009697600000000, 0.0020196200000000, -0.0009170600000000 ] - [ -0.0012691000000000, -0.0023836500000000, -0.0006931500000000 ] - [ -0.0005653700000000, -0.0008319000000000, 0.0001588100000000 ] - [ -0.0000767400000000, 0.0012200700000000, -0.0003242400000000 ] - [ 0.0019124400000000, 0.0008269500000000, -0.0007165300000000 ] - [ 0.0012141500000000, -0.0009568400000000, 0.0003787300000000 ] - [ -0.0002445600000000, 0.0035502800000000, -0.0003245200000000 ] - [ 0.0098124200000000, 0.0135906000000000, -0.0067490000000000 ] - [ -0.0011782400000000, 0.0017039900000000, 0.0006186500000000 ] - [ -0.0075756400000000, 0.0043517700000000, -0.0008233500000000 ] - [ -0.0000960000000000, 0.0028466400000000, 0.0004550600000000 ] - [ 0.0113562700000000, 0.0038707100000000, -0.0021905400000000 ] - [ -0.0028560000000000, -0.0011253400000000, 0.0001557400000000 ] - [ -0.0003672000000000, -0.0000590200000000, 0.0003400200000000 ] - [ 0.0009552200000000, -0.0009760600000000, 0.0002075200000000 ] - [ 0.0012820600000000, 0.0012096900000000, 0.0003987000000000 ] - [ -0.0174928900000000, 0.0152437600000000, 0.0028604700000000 ] - [ 0.0002228600000000, -0.0006676400000000, 0.0002991100000000 ] - [ -0.0014260700000000, -0.0005687900000000, 0.0005766400000000 ] - [ -0.0000529200000000, -0.0005411200000000, -0.0013793600000000 ] - [ -0.0003429200000000, -0.0028423300000000, 0.0015949400000000 ] - [ 0.0003315100000000, 0.0003633400000000, -0.0005466900000000 ] - [ -0.0115665200000000, 0.0986018900000000, 0.0158997200000000 ] - [ -0.0084820600000000, 0.0241961900000000, 0.0166057000000000 ] - [ 0.0006556300000000, -0.0006047400000000, 0.0000784400000000 ] - [ 0.0001347600000000, -0.0003287800000000, 0.0000669400000000 ] - [ 0.0005710700000000, -0.0011580300000000, -0.0001137200000000 ] - [ 0.0007384300000000, -0.0007282800000000, -0.0002046400000000 ] - [ 0.0024029500000000, 0.0006930300000000, 0.0013291800000000 ] - [ 0.0000211000000000, 0.0000430900000000, 0.0003679000000000 ] - [ 0.0012950300000000, 0.0007731800000000, 0.0001517300000000 ] - [ 0.0012218800000000, -0.0014755800000000, 0.0006830000000000 ] - [ 0.0004381800000000, -0.0009422600000000, 0.0003624400000000 ] - [ -0.0006908500000000, -0.0012368900000000, -0.0001596800000000 ] - [ 0.0007204500000000, -0.0009736800000000, -0.0001956100000000 ] - [ 0.0004422300000000, 0.0006636000000000, -0.0005388000000000 ] - [ -0.0000269100000000, -0.0019121200000000, 0.0003245400000000 ] - [ 0.0010830900000000, -0.0008409900000000, 0.0000008300000000 ] - [ 0.0002728700000000, -0.0009648200000000, 0.0002691600000000 ] - [ 0.0000706400000000, -0.0004275200000000, -0.0004772400000000 ] - [ 0.0003844500000000, 0.0010487400000000, -0.0008409100000000 ] - [ -0.0726620700000000, 0.0426840000000000, -0.0278643300000000 ] - [ 0.0009822100000000, 0.0006347700000000, 0.0001325200000000 ] - [ 0.0003138700000000, 0.0008565900000000, 0.0007934100000000 ] - [ 0.0024572500000000, -0.0012840400000000, 0.0003949100000000 ] - [ 0.0008436400000000, -0.0004269500000000, 0.0004612100000000 ] - [ 0.0000101500000000, -0.0010510600000000, 0.0004627200000000 ] - [ -0.0005363000000000, 0.0011131500000000, 0.0001350700000000 ] - [ -0.0000169800000000, -0.0004584400000000, 0.0001112600000000 ] - [ -0.0002452200000000, 0.0004034400000000, 0.0001642700000000 ] - [ -0.0031971900000000, 0.0017757800000000, 0.0022117800000000 ] - [ 0.0000394800000000, -0.0023270000000000, -0.0005219900000000 ] - [ 0.0001228900000000, 0.0000939800000000, 0.0001745200000000 ] - [ -0.0006930100000000, -0.0005045300000000, 0.0001020700000000 ] - [ -0.0000076900000000, -0.0005833800000000, 0.0002288700000000 ] - [ 0.0000293900000000, -0.0001387100000000, -0.0000858100000000 ] - [ -0.0000883400000000, 0.0000616400000000, -0.0002693900000000 ] - [ -0.0002203700000000, -0.0010125400000000, 0.0004048500000000 ] - [ -0.0006227200000000, -0.0011001900000000, 0.0004258000000000 ] - [ -0.0010970300000000, 0.0001622100000000, 0.0002641300000000 ] - [ -0.0007610700000000, -0.0007954500000000, -0.0001512400000000 ] - [ -0.0008168400000000, -0.0005287600000000, -0.0001449200000000 ] - [ -0.0012941100000000, -0.0015604500000000, 0.0006822900000000 ] - [ -0.0026997900000000, 0.0000643500000000, -0.0002244800000000 ]- atom: 19 displacement: [ 0.0049999999994631, -0.0086602540381543, 0.0000000000000000 ] forces: - [ 0.0004653800000000, -0.0004274800000000, -0.0001417400000000 ] - [ -0.0003862600000000, 0.0008618700000000, -0.0005777200000000 ] - [ 0.0016522300000000, 0.0035960400000000, -0.0026773800000000 ] - [ -0.0017771600000000, -0.0004263400000000, -0.0000147500000000 ] - [ 0.0005981900000000, 0.0000870600000000, -0.0004342400000000 ] - [ 0.0001809400000000, -0.0005957300000000, -0.0003859900000000 ] - [ 0.0017166000000000, 0.0010901200000000, -0.0006000400000000 ] - [ 0.0004422800000000, -0.0005948200000000, -0.0003079300000000 ] - [ 0.0005414300000000, -0.0005374000000000, -0.0003426700000000 ] - [ 0.0001992600000000, -0.0004534600000000, -0.0002717100000000 ] - [ 0.0026743400000000, -0.0029895400000000, -0.0028644400000000 ] - [ -0.0020797700000000, 0.0065312500000000, -0.0008112700000000 ] - [ -0.0004702200000000, -0.0002177300000000, -0.0002486400000000 ] - [ -0.0005432300000000, -0.0002021300000000, -0.0001586200000000 ] - [ -0.0001722700000000, -0.0005744600000000, -0.0004035300000000 ] - [ -0.0003213500000000, 0.0002294400000000, -0.0004739500000000 ] - [ -0.0001292500000000, -0.0003826900000000, -0.0002912900000000 ] - [ -0.0001547700000000, -0.0003893200000000, -0.0003555600000000 ] - [ -0.0994081500000000, 0.1944527700000000, 0.0063349800000000 ] - [ 0.0007502700000000, 0.0007079000000000, -0.0002888400000000 ] - [ 0.0019074100000000, -0.0012024000000000, -0.0001091000000000 ] - [ 0.0000710200000000, -0.0030549300000000, 0.0000193700000000 ] - [ 0.0000793500000000, -0.0009641600000000, -0.0006490500000000 ] - [ 0.0007556700000000, -0.0021541900000000, 0.0001096400000000 ] - [ 0.0014825500000000, 0.0022540700000000, -0.0000983300000000 ] - [ 0.0005531200000000, 0.0008441600000000, 0.0002896300000000 ] - [ 0.0000791100000000, -0.0009705900000000, -0.0004806000000000 ] - [ -0.0021449300000000, -0.0009676600000000, -0.0000385500000000 ] - [ -0.0009968900000000, 0.0008156800000000, -0.0011767300000000 ] - [ 0.0002437400000000, -0.0035492100000000, 0.0008116900000000 ] - [ -0.0097439000000000, -0.0130785700000000, 0.0078118200000000 ] - [ 0.0016048200000000, -0.0019545200000000, 0.0005432300000000 ] - [ 0.0071629900000000, -0.0046230400000000, 0.0018928100000000 ] - [ 0.0000936800000000, -0.0023585900000000, 0.0006155500000000 ] - [ -0.0109387000000000, -0.0041484700000000, 0.0032564000000000 ] - [ 0.0024420900000000, 0.0008891400000000, 0.0008602000000000 ] - [ 0.0003631300000000, 0.0005484900000000, 0.0006755600000000 ] - [ -0.0005504000000000, 0.0007395400000000, 0.0008079900000000 ] - [ -0.0017044200000000, -0.0014616300000000, 0.0007610900000000 ] - [ 0.0172726800000000, -0.0154598900000000, -0.0025657400000000 ] - [ -0.0010207400000000, 0.0011294300000000, 0.0001307100000000 ] - [ 0.0012699800000000, 0.0004766200000000, -0.0004658400000000 ] - [ 0.0000501200000000, 0.0005257700000000, 0.0003191500000000 ] - [ 0.0003302100000000, 0.0019498300000000, -0.0011478800000000 ] - [ -0.0005200200000000, -0.0005014400000000, 0.0002170100000000 ] - [ 0.0112436000000000, -0.1033894200000000, -0.0161589800000000 ] - [ 0.0085337900000000, -0.0241422500000000, -0.0171366400000000 ] - [ -0.0004567600000000, 0.0004915100000000, -0.0004134800000000 ] - [ -0.0003093900000000, 0.0002373200000000, 0.0000463000000000 ] - [ 0.0001735800000000, 0.0016087000000000, 0.0005388800000000 ] - [ -0.0007443100000000, 0.0009239900000000, 0.0003389700000000 ] - [ -0.0022473600000000, -0.0007973600000000, -0.0011949300000000 ] - [ -0.0000385400000000, 0.0001677600000000, -0.0002385800000000 ] - [ -0.0013935800000000, -0.0008286600000000, 0.0006401100000000 ] - [ -0.0011370800000000, 0.0014333600000000, 0.0001166000000000 ] - [ -0.0002671700000000, 0.0008485000000000, -0.0002213000000000 ] - [ -0.0000828900000000, 0.0016924900000000, 0.0005915900000000 ] - [ -0.0008928100000000, 0.0008837600000000, 0.0003290700000000 ] - [ -0.0004428900000000, -0.0006691100000000, -0.0005494000000000 ] - [ 0.0000169900000000, 0.0010511900000000, 0.0001051800000000 ] - [ -0.0012589800000000, 0.0007096100000000, -0.0003354500000000 ] - [ -0.0002734500000000, 0.0010758200000000, 0.0005216600000000 ] - [ -0.0000473500000000, 0.0006596300000000, 0.0001463900000000 ] - [ -0.0001911200000000, -0.0011559600000000, 0.0005134400000000 ] - [ 0.0694749500000000, -0.0416062300000000, 0.0263369300000000 ] - [ -0.0002309800000000, -0.0001919400000000, 0.0002986200000000 ] - [ -0.0002878600000000, -0.0006388900000000, -0.0006655300000000 ] - [ -0.0023069400000000, 0.0011813500000000, -0.0002875600000000 ] - [ -0.0008513200000000, 0.0006228700000000, -0.0003458300000000 ] - [ -0.0000894300000000, 0.0010181400000000, 0.0003354200000000 ] - [ 0.0006329200000000, -0.0011702800000000, 0.0006590400000000 ] - [ 0.0001868800000000, 0.0003632000000000, 0.0000070000000000 ] - [ -0.0005208800000000, 0.0000373900000000, 0.0002712100000000 ] - [ 0.0030423800000000, -0.0018731900000000, -0.0020793600000000 ] - [ -0.0000393800000000, 0.0023297800000000, -0.0005901700000000 ] - [ -0.0001314000000000, -0.0009695100000000, 0.0002582300000000 ] - [ 0.0004969800000000, 0.0003667300000000, -0.0004415100000000 ] - [ 0.0000058300000000, 0.0006679300000000, 0.0005674700000000 ] - [ -0.0000063300000000, 0.0003593100000000, -0.0002539400000000 ] - [ 0.0002765200000000, -0.0001588800000000, -0.0000658700000000 ] - [ 0.0000465200000000, 0.0009233500000000, -0.0002673200000000 ] - [ 0.0013884500000000, 0.0015541700000000, -0.0000035500000000 ] - [ 0.0010978000000000, 0.0000357400000000, -0.0001516600000000 ] - [ 0.0009268400000000, 0.0007067600000000, 0.0002888500000000 ] - [ 0.0008122200000000, 0.0007264900000000, 0.0002794900000000 ] - [ 0.0012065400000000, 0.0015178100000000, 0.0001172200000000 ] - [ 0.0027652800000000, -0.0000917700000000, 0.0010186700000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001166400000000, 0.0001632600000000, -0.0002142800000000 ] - [ -0.0007640600000000, 0.0004439200000000, -0.0002659300000000 ] - [ 0.0023127900000000, -0.0017080900000000, 0.0051324800000000 ] - [ 0.0041635700000000, 0.0024082400000000, -0.0035926100000000 ] - [ 0.0000935600000000, 0.0000735600000000, -0.0002934200000000 ] - [ -0.0000518500000000, 0.0000120000000000, -0.0003512300000000 ] - [ 0.0007640600000000, 0.0004439200000000, -0.0002659300000000 ] - [ -0.0000807700000000, -0.0000760300000000, -0.0003836900000000 ] - [ 0.0001296500000000, -0.0001878100000000, -0.0002551700000000 ] - [ -0.0002150400000000, 0.0000307300000000, -0.0002360500000000 ] - [ -0.0041635700000000, 0.0024082400000000, -0.0035926100000000 ] - [ -0.0023127900000000, -0.0017080900000000, 0.0051324800000000 ] - [ 0.0000807700000000, -0.0000760300000000, -0.0003836900000000 ] - [ 0.0001166400000000, 0.0001632600000000, -0.0002142800000000 ] - [ 0.0000518500000000, 0.0000120000000000, -0.0003512300000000 ] - [ -0.0000935600000000, 0.0000735600000000, -0.0002934200000000 ] - [ 0.0002150400000000, 0.0000307300000000, -0.0002360500000000 ] - [ -0.0001296500000000, -0.0001878100000000, -0.0002551700000000 ] - [ 0.0000000000000000, -0.0072392200000000, -0.2212307000000000 ] - [ 0.0004106600000000, -0.0012663500000000, 0.0010201100000000 ] - [ -0.0002327500000000, 0.0000518500000000, -0.0006238900000000 ] - [ 0.0000000000000000, -0.0004391100000000, -0.0011524400000000 ] - [ 0.0000000000000000, 0.0002181600000000, -0.0003887500000000 ] - [ 0.0000035600000000, 0.0002257600000000, 0.0010055400000000 ] - [ -0.0004106600000000, -0.0012663500000000, 0.0010201100000000 ] - [ 0.0000000000000000, 0.0000713700000000, 0.0002887500000000 ] - [ 0.0000000000000000, 0.0004122000000000, -0.0003949800000000 ] - [ 0.0002327500000000, 0.0000518500000000, -0.0006238900000000 ] - [ -0.0000035600000000, 0.0002257600000000, 0.0010055400000000 ] - [ 0.0000000000000000, 0.0028714500000000, -0.0004228200000000 ] - [ 0.0000000000000000, -0.0042360200000000, 0.0136858100000000 ] - [ -0.0003471600000000, 0.0000336200000000, 0.0004677600000000 ] - [ -0.0025863300000000, 0.0008059000000000, -0.0000788400000000 ] - [ 0.0000000000000000, 0.0008257700000000, 0.0002647700000000 ] - [ 0.0025863300000000, 0.0008059000000000, -0.0000788400000000 ] - [ -0.0003319400000000, 0.0001094200000000, 0.0002375500000000 ] - [ 0.0000000000000000, 0.0002470000000000, 0.0005491200000000 ] - [ 0.0003319400000000, 0.0001094200000000, 0.0002375500000000 ] - [ 0.0003471600000000, 0.0000336200000000, 0.0004677600000000 ] - [ -0.0335503300000000, -0.0135996400000000, 0.0341581200000000 ] - [ 0.0000975400000000, -0.0004196000000000, 0.0003214400000000 ] - [ -0.0013567600000000, -0.0004442100000000, -0.0002594200000000 ] - [ 0.0000000000000000, -0.0022997800000000, -0.0002813800000000 ] - [ 0.0000000000000000, -0.0021180000000000, -0.0030647000000000 ] - [ -0.0000109700000000, -0.0001452800000000, -0.0001234200000000 ] - [ 0.0000000000000000, 0.0182045200000000, 0.0212083700000000 ] - [ 0.0000000000000000, 0.0165106200000000, 0.1163691300000000 ] - [ 0.0002711000000000, -0.0001144400000000, -0.0000316800000000 ] - [ -0.0000584900000000, -0.0001272600000000, 0.0000541800000000 ] - [ 0.0004618900000000, 0.0008732600000000, 0.0008764300000000 ] - [ 0.0001832800000000, 0.0000077900000000, 0.0000543700000000 ] - [ 0.0006323900000000, 0.0003803000000000, 0.0003955200000000 ] - [ -0.0007665000000000, 0.0009704900000000, -0.0007467700000000 ] - [ -0.0003460000000000, 0.0000741800000000, 0.0002175100000000 ] - [ 0.0002702000000000, -0.0002824700000000, 0.0004940900000000 ] - [ 0.0001364600000000, -0.0001716800000000, 0.0002022500000000 ] - [ -0.0004618900000000, 0.0008732600000000, 0.0008764300000000 ] - [ 0.0001540200000000, -0.0001121400000000, 0.0000317300000000 ] - [ 0.0000000000000000, -0.0000829300000000, -0.0005901100000000 ] - [ 0.0000000000000000, -0.0001504700000000, 0.0004706100000000 ] - [ -0.0010099600000000, 0.0006622000000000, -0.0004449600000000 ] - [ 0.0000000000000000, -0.0000228300000000, 0.0003196300000000 ] - [ 0.0000000000000000, 0.0000898600000000, -0.0002256500000000 ] - [ 0.0000109700000000, -0.0001452800000000, -0.0001234200000000 ] - [ 0.0335503300000000, -0.0135996400000000, 0.0341581200000000 ] - [ 0.0003410600000000, 0.0001941400000000, 0.0002644500000000 ] - [ 0.0007665000000000, 0.0009704900000000, -0.0007467700000000 ] - [ 0.0013567600000000, -0.0004442100000000, -0.0002594200000000 ] - [ 0.0000116200000000, -0.0001493700000000, -0.0001598400000000 ] - [ -0.0002608100000000, 0.0003042000000000, -0.0000640600000000 ] - [ 0.0003460000000000, 0.0000741800000000, 0.0002175100000000 ] - [ 0.0000584900000000, -0.0001272600000000, 0.0000541800000000 ] - [ -0.0003410600000000, 0.0001941400000000, 0.0002644500000000 ] - [ -0.0006323900000000, 0.0003803000000000, 0.0003955200000000 ] - [ 0.0000000000000000, -0.0002938500000000, 0.0005892500000000 ] - [ 0.0000000000000000, -0.0005044700000000, 0.0001742700000000 ] - [ -0.0002711000000000, -0.0001144400000000, -0.0000316800000000 ] - [ 0.0000000000000000, -0.0001154900000000, 0.0003721100000000 ] - [ 0.0000000000000000, 0.0000104000000000, -0.0001568000000000 ] - [ 0.0010099600000000, 0.0006622000000000, -0.0004449600000000 ] - [ -0.0001364600000000, -0.0001716800000000, 0.0002022500000000 ] - [ -0.0000975400000000, -0.0004196000000000, 0.0003214400000000 ] - [ -0.0000116200000000, -0.0001493700000000, -0.0001598400000000 ] - [ -0.0001540200000000, -0.0001121400000000, 0.0000317300000000 ] - [ -0.0001832800000000, 0.0000077900000000, 0.0000543700000000 ] - [ -0.0002702000000000, -0.0002824700000000, 0.0004940900000000 ] - [ 0.0002608100000000, 0.0003042000000000, -0.0000640600000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001420700000000, 0.0000397900000000, -0.0002998300000000 ] - [ 0.0010226800000000, -0.0002636400000000, -0.0003379200000000 ] - [ -0.0022154800000000, 0.0013144600000000, -0.0056076300000000 ] - [ -0.0043754500000000, -0.0022584500000000, 0.0028564000000000 ] - [ 0.0001944900000000, 0.0000643200000000, -0.0003034300000000 ] - [ 0.0000266800000000, -0.0002939800000000, -0.0003779600000000 ] - [ -0.0010226800000000, -0.0002636400000000, -0.0003379200000000 ] - [ 0.0002968900000000, 0.0002357400000000, -0.0003528300000000 ] - [ -0.0001132700000000, -0.0001426200000000, -0.0003396200000000 ] - [ -0.0000944800000000, 0.0000936100000000, -0.0002723500000000 ] - [ 0.0043754500000000, -0.0022584500000000, 0.0028564000000000 ] - [ 0.0022154800000000, 0.0013144600000000, -0.0056076300000000 ] - [ -0.0002968900000000, 0.0002357400000000, -0.0003528300000000 ] - [ 0.0001420700000000, 0.0000397900000000, -0.0002998300000000 ] - [ -0.0000266800000000, -0.0002939800000000, -0.0003779600000000 ] - [ -0.0001944900000000, 0.0000643200000000, -0.0003034300000000 ] - [ 0.0000944800000000, 0.0000936100000000, -0.0002723500000000 ] - [ 0.0001132700000000, -0.0001426200000000, -0.0003396200000000 ] - [ 0.0000000000000000, 0.0049633800000000, 0.2137046200000000 ] - [ -0.0006148900000000, 0.0011231300000000, -0.0018011300000000 ] - [ 0.0004438800000000, -0.0001758000000000, -0.0001348300000000 ] - [ 0.0000000000000000, 0.0004323300000000, 0.0015900600000000 ] - [ 0.0000000000000000, 0.0000360200000000, -0.0004054300000000 ] - [ -0.0002022300000000, -0.0003406000000000, -0.0018152700000000 ] - [ 0.0006148900000000, 0.0011231300000000, -0.0018011300000000 ] - [ 0.0000000000000000, -0.0000658900000000, 0.0001712100000000 ] - [ 0.0000000000000000, -0.0001720200000000, -0.0004117900000000 ] - [ -0.0004438800000000, -0.0001758000000000, -0.0001348300000000 ] - [ 0.0002022300000000, -0.0003406000000000, -0.0018152700000000 ] - [ 0.0000000000000000, -0.0028452200000000, 0.0009157700000000 ] - [ 0.0000000000000000, 0.0047103100000000, -0.0125608800000000 ] - [ 0.0007604500000000, -0.0002746400000000, 0.0006878500000000 ] - [ 0.0021384500000000, -0.0010436100000000, 0.0011222500000000 ] - [ 0.0000000000000000, -0.0003395700000000, 0.0007998900000000 ] - [ -0.0021384500000000, -0.0010436100000000, 0.0011222500000000 ] - [ -0.0000793700000000, -0.0003443900000000, 0.0007672500000000 ] - [ 0.0000000000000000, 0.0002264600000000, 0.0004578000000000 ] - [ 0.0000793700000000, -0.0003443900000000, 0.0007672500000000 ] - [ -0.0007604500000000, -0.0002746400000000, 0.0006878500000000 ] - [ 0.0345052500000000, 0.0138879100000000, -0.0341539200000000 ] - [ -0.0008563300000000, 0.0008608900000000, 0.0000925400000000 ] - [ 0.0011800700000000, 0.0003310700000000, 0.0003580500000000 ] - [ 0.0000000000000000, 0.0022961900000000, -0.0007661300000000 ] - [ 0.0000000000000000, 0.0012130900000000, 0.0034949500000000 ] - [ -0.0001791200000000, 0.0000257000000000, -0.0001848900000000 ] - [ 0.0000000000000000, -0.0178961200000000, -0.0202149700000000 ] - [ 0.0000000000000000, -0.0147100600000000, -0.1098954100000000 ] - [ -0.0000713300000000, -0.0000132100000000, -0.0002804000000000 ] - [ -0.0001277900000000, 0.0000334300000000, 0.0000526400000000 ] - [ 0.0002740800000000, -0.0004348500000000, -0.0004596900000000 ] - [ -0.0001744300000000, 0.0002004900000000, 0.0000707500000000 ] - [ -0.0004495100000000, -0.0004822600000000, -0.0002587300000000 ] - [ 0.0007257000000000, -0.0007411200000000, 0.0008697500000000 ] - [ 0.0002432400000000, -0.0001273500000000, 0.0005718300000000 ] - [ -0.0001697900000000, 0.0002264400000000, 0.0003060100000000 ] - [ 0.0000513800000000, 0.0000768600000000, -0.0000708000000000 ] - [ -0.0002740800000000, -0.0004348500000000, -0.0004596900000000 ] - [ -0.0003273200000000, 0.0000047600000000, 0.0000942000000000 ] - [ 0.0000000000000000, 0.0000825700000000, -0.0004761600000000 ] - [ 0.0000000000000000, -0.0006885700000000, -0.0000556300000000 ] - [ 0.0008310600000000, -0.0007821500000000, 0.0001359800000000 ] - [ 0.0000000000000000, 0.0001380700000000, 0.0004687500000000 ] - [ 0.0000000000000000, 0.0001412900000000, -0.0000819700000000 ] - [ 0.0001791200000000, 0.0000257000000000, -0.0001848900000000 ] - [ -0.0345052500000000, 0.0138879100000000, -0.0341539200000000 ] - [ 0.0003976900000000, 0.0002378200000000, 0.0001564800000000 ] - [ -0.0007257000000000, -0.0007411200000000, 0.0008697500000000 ] - [ -0.0011800700000000, 0.0003310700000000, 0.0003580500000000 ] - [ -0.0000220500000000, 0.0003560600000000, 0.0002678200000000 ] - [ 0.0001745300000000, -0.0003413300000000, 0.0008571300000000 ] - [ -0.0002432400000000, -0.0001273500000000, 0.0005718300000000 ] - [ 0.0001277900000000, 0.0000334300000000, 0.0000526400000000 ] - [ -0.0003976900000000, 0.0002378200000000, 0.0001564800000000 ] - [ 0.0004495100000000, -0.0004822600000000, -0.0002587300000000 ] - [ 0.0000000000000000, 0.0002969100000000, -0.0016762200000000 ] - [ 0.0000000000000000, -0.0003417100000000, 0.0002448900000000 ] - [ 0.0000713300000000, -0.0000132100000000, -0.0002804000000000 ] - [ 0.0000000000000000, 0.0002069600000000, 0.0004227500000000 ] - [ 0.0000000000000000, 0.0002106400000000, -0.0001574300000000 ] - [ -0.0008310600000000, -0.0007821500000000, 0.0001359800000000 ] - [ -0.0000513800000000, 0.0000768600000000, -0.0000708000000000 ] - [ 0.0008563300000000, 0.0008608900000000, 0.0000925400000000 ] - [ 0.0000220500000000, 0.0003560600000000, 0.0002678200000000 ] - [ 0.0003273200000000, 0.0000047600000000, 0.0000942000000000 ] - [ 0.0001744300000000, 0.0002004900000000, 0.0000707500000000 ] - [ 0.0001697900000000, 0.0002264400000000, 0.0003060100000000 ] - [ -0.0001745300000000, -0.0003413300000000, 0.0008571300000000 ]- atom: 22 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0033851000000000, -0.0015554600000000, 0.0004504100000000 ] - [ 0.0005022200000000, 0.0011883400000000, -0.0004641900000000 ] - [ -0.0008933700000000, 0.0046633500000000, 0.0007710000000000 ] - [ -0.0003737200000000, 0.0003608300000000, -0.0003620800000000 ] - [ 0.0013903100000000, -0.0001636000000000, -0.0004175400000000 ] - [ 0.0005293400000000, -0.0002615600000000, -0.0003072400000000 ] - [ 0.0002582100000000, -0.0010068700000000, -0.0001404700000000 ] - [ 0.0000844800000000, -0.0003940900000000, -0.0003227700000000 ] - [ 0.0000735700000000, -0.0002438200000000, -0.0002587900000000 ] - [ -0.0016151100000000, -0.0005332200000000, -0.0005786700000000 ] - [ -0.0001352400000000, -0.0002651000000000, -0.0003711500000000 ] - [ -0.0009534700000000, -0.0049808900000000, -0.0012715500000000 ] - [ -0.0001084000000000, 0.0005551000000000, -0.0004155000000000 ] - [ 0.0036205300000000, 0.0017586500000000, -0.0009579400000000 ] - [ 0.0005673700000000, -0.0000035300000000, -0.0004226400000000 ] - [ 0.0011083700000000, 0.0002869900000000, -0.0001831300000000 ] - [ -0.0012885900000000, 0.0006521100000000, 0.0000686600000000 ] - [ 0.0000464000000000, -0.0000616800000000, -0.0003360500000000 ] - [ 0.0001432300000000, 0.0001430700000000, -0.0003812600000000 ] - [ 0.0030840000000000, 0.0014964600000000, -0.0028649300000000 ] - [ 0.0027845100000000, -0.0015264800000000, -0.0007547300000000 ] - [ -0.2124794000000000, -0.0026187800000000, -0.0014419400000000 ] - [ 0.0004905000000000, 0.0001413000000000, -0.0003862000000000 ] - [ -0.0005565400000000, -0.0009662500000000, -0.0004618000000000 ] - [ 0.0033094800000000, -0.0016282300000000, 0.0020861900000000 ] - [ 0.0009364400000000, 0.0000049100000000, 0.0002352600000000 ] - [ 0.0011203900000000, 0.0001215900000000, -0.0004018100000000 ] - [ 0.0025562600000000, 0.0013914000000000, 0.0000000400000000 ] - [ -0.0003358300000000, 0.0008429900000000, -0.0003429400000000 ] - [ 0.0009418600000000, 0.0000015800000000, 0.0002556400000000 ] - [ -0.0003215200000000, 0.0002532800000000, 0.0005843700000000 ] - [ 0.0015465800000000, -0.0010793400000000, 0.0005620200000000 ] - [ 0.0046652700000000, 0.0037814700000000, -0.0101082600000000 ] - [ -0.0018707800000000, 0.0002783600000000, 0.0005508100000000 ] - [ 0.0050547400000000, -0.0039911900000000, 0.0110734100000000 ] - [ 0.0004821500000000, -0.0011713900000000, 0.0003472700000000 ] - [ 0.0025225800000000, 0.0002491800000000, 0.0005095100000000 ] - [ 0.0009171900000000, 0.0009336900000000, 0.0006682500000000 ] - [ 0.0011185500000000, 0.0008304400000000, 0.0006039400000000 ] - [ 0.0010003200000000, 0.0001131200000000, -0.0001643800000000 ] - [ -0.0009441700000000, 0.0004876200000000, 0.0000707300000000 ] - [ -0.0001491200000000, -0.0007163600000000, 0.0000873000000000 ] - [ 0.0202873100000000, 0.0000207200000000, -0.0003343000000000 ] - [ -0.0001042600000000, -0.0004385800000000, 0.0002015800000000 ] - [ -0.0023346200000000, -0.0010755900000000, 0.0018682700000000 ] - [ 0.0032460500000000, 0.0000305600000000, 0.0003998700000000 ] - [ 0.0007569800000000, 0.0001136900000000, -0.0001670700000000 ] - [ -0.0006763900000000, 0.0008228800000000, -0.0002123400000000 ] - [ -0.0011946700000000, -0.0001105000000000, 0.0001831200000000 ] - [ 0.0828404700000000, 0.0361942000000000, 0.0308649600000000 ] - [ -0.0004502700000000, 0.0008898900000000, 0.0001595000000000 ] - [ -0.0017023000000000, -0.0007919700000000, 0.0006973100000000 ] - [ -0.0021618100000000, -0.0017864700000000, 0.0010969000000000 ] - [ -0.0024861500000000, -0.0012426600000000, 0.0011494200000000 ] - [ -0.0011070600000000, 0.0025232500000000, 0.0007970000000000 ] - [ 0.0003954000000000, -0.0009535900000000, -0.0003311000000000 ] - [ 0.0786914600000000, -0.0334673200000000, -0.0288577900000000 ] - [ -0.0006786000000000, 0.0008243900000000, 0.0003921700000000 ] - [ -0.0006688300000000, -0.0000011100000000, -0.0005552200000000 ] - [ 0.0204511100000000, -0.0001934300000000, 0.0001191700000000 ] - [ -0.0000176700000000, 0.0003432600000000, -0.0001019700000000 ] - [ -0.0003337300000000, 0.0000448000000000, 0.0003934700000000 ] - [ -0.0004827700000000, 0.0001018400000000, -0.0001690300000000 ] - [ -0.0021610800000000, 0.0009628300000000, -0.0021791700000000 ] - [ 0.0008293600000000, -0.0002144400000000, 0.0002986100000000 ] - [ -0.0002681700000000, 0.0001704600000000, 0.0000792300000000 ] - [ -0.0021503000000000, 0.0019885000000000, -0.0009562000000000 ] - [ 0.0000281700000000, 0.0006150800000000, 0.0000289000000000 ] - [ 0.0000478900000000, 0.0007027300000000, 0.0001536000000000 ] - [ 0.0003154800000000, 0.0005335400000000, 0.0004202600000000 ] - [ -0.0023916400000000, 0.0011881800000000, -0.0003550200000000 ] - [ -0.0010195000000000, 0.0000131900000000, -0.0000685800000000 ] - [ -0.0010138100000000, 0.0002623900000000, 0.0003349300000000 ] - [ -0.0018677500000000, 0.0006846400000000, -0.0005541300000000 ] - [ -0.0006233100000000, -0.0000012500000000, -0.0005641700000000 ] - [ -0.0005612500000000, -0.0004288900000000, 0.0002070300000000 ] - [ -0.0008711300000000, -0.0009448800000000, -0.0001169100000000 ] - [ -0.0006096600000000, 0.0000414100000000, 0.0003995900000000 ] - [ -0.0006267400000000, 0.0001076100000000, -0.0001670200000000 ] - [ 0.0001549500000000, -0.0004593100000000, -0.0002286400000000 ] - [ 0.0002109800000000, 0.0008384000000000, 0.0004704700000000 ] - [ -0.0001783100000000, -0.0000398500000000, 0.0003372200000000 ] - [ 0.0000448400000000, -0.0005060000000000, -0.0000396900000000 ] - [ -0.0005111000000000, -0.0009161500000000, -0.0002587300000000 ] - [ -0.0004530100000000, -0.0006910100000000, -0.0000282800000000 ] - [ -0.0011900400000000, -0.0025511300000000, 0.0000057800000000 ] - [ 0.0003808000000000, -0.0005722600000000, 0.0003801300000000 ]- atom: 22 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0012303600000000, -0.0004090500000000, 0.0004965500000000 ] - [ 0.0001692000000000, 0.0002404600000000, -0.0003149700000000 ] - [ 0.0002609300000000, 0.0012700500000000, 0.0004965500000000 ] - [ -0.0001084500000000, 0.0000969300000000, -0.0003992900000000 ] - [ 0.0002928500000000, 0.0000263000000000, -0.0003149700000000 ] - [ 0.0000297200000000, -0.0001423900000000, -0.0003992900000000 ] - [ -0.0001692000000000, 0.0002404600000000, -0.0003149700000000 ] - [ 0.0001381700000000, 0.0000454500000000, -0.0003992900000000 ] - [ 0.0001236500000000, -0.0002667600000000, -0.0003149700000000 ] - [ 0.0009694300000000, -0.0008610000000000, 0.0004965500000000 ] - [ 0.0001084500000000, 0.0000969300000000, -0.0003992900000000 ] - [ -0.0002609300000000, 0.0012700500000000, 0.0004965500000000 ] - [ -0.0001381700000000, 0.0000454500000000, -0.0003992900000000 ] - [ -0.0012303600000000, -0.0004090500000000, 0.0004965500000000 ] - [ -0.0000297200000000, -0.0001423900000000, -0.0003992900000000 ] - [ -0.0002928500000000, 0.0000263000000000, -0.0003149700000000 ] - [ -0.0009694300000000, -0.0008610000000000, 0.0004965500000000 ] - [ -0.0001236500000000, -0.0002667600000000, -0.0003149700000000 ] - [ 0.0000000000000000, 0.0003580600000000, -0.0017421400000000 ] - [ 0.0004469400000000, 0.0002580400000000, -0.0010585100000000 ] - [ 0.0003100900000000, -0.0001790300000000, -0.0017421400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1969014800000000 ] - [ 0.0000000000000000, -0.0005160900000000, -0.0010585100000000 ] - [ -0.0000469900000000, -0.0000271300000000, -0.0003463700000000 ] - [ -0.0004469400000000, 0.0002580400000000, -0.0010585100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002159500000000 ] - [ 0.0000000000000000, 0.0000542600000000, -0.0003463700000000 ] - [ -0.0003100900000000, -0.0001790300000000, -0.0017421400000000 ] - [ 0.0000469900000000, -0.0000271300000000, -0.0003463700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002369600000000 ] - [ 0.0000000000000000, 0.0002145800000000, 0.0006736400000000 ] - [ 0.0001858300000000, -0.0001072900000000, 0.0006736400000000 ] - [ -0.0109761100000000, -0.0063370600000000, -0.0085415800000000 ] - [ 0.0000000000000000, 0.0126741200000000, -0.0085415800000000 ] - [ 0.0109761100000000, -0.0063370600000000, -0.0085415800000000 ] - [ -0.0000359700000000, -0.0000207700000000, 0.0005104900000000 ] - [ 0.0000000000000000, 0.0000415400000000, 0.0005104900000000 ] - [ 0.0000359700000000, -0.0000207700000000, 0.0005104900000000 ] - [ -0.0001858300000000, -0.0001072900000000, 0.0006736400000000 ] - [ 0.0004281400000000, 0.0004542100000000, 0.0000449000000000 ] - [ -0.0003890400000000, 0.0002246100000000, 0.0002032900000000 ] - [ -0.0000429800000000, -0.0000839400000000, 0.0000204200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1093446400000000 ] - [ 0.0000000000000000, -0.0004492200000000, 0.0002032900000000 ] - [ -0.0004136500000000, -0.0002388200000000, -0.0000741800000000 ] - [ 0.0000000000000000, -0.0013293600000000, 0.0016749800000000 ] - [ 0.0000000000000000, -0.0001991600000000, 0.0001505200000000 ] - [ -0.0001724800000000, 0.0000995800000000, 0.0001505200000000 ] - [ -0.0000941800000000, 0.0000047400000000, 0.0000204200000000 ] - [ 0.0250005600000000, 0.0144340800000000, 0.0328672100000000 ] - [ 0.0006074300000000, 0.0001436800000000, 0.0000449000000000 ] - [ 0.0008902000000000, -0.0005507700000000, 0.0023349800000000 ] - [ -0.0000318800000000, 0.0010463200000000, 0.0023349800000000 ] - [ -0.0002275000000000, -0.0001313500000000, 0.0001897900000000 ] - [ -0.0011512600000000, 0.0006646800000000, 0.0016749800000000 ] - [ 0.0009220800000000, -0.0004955500000000, 0.0023349800000000 ] - [ -0.0250005600000000, 0.0144340800000000, 0.0328672100000000 ] - [ 0.0001792900000000, -0.0005978900000000, 0.0000449000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005329000000000 ] - [ 0.0000000000000000, -0.0288681600000000, 0.0328672100000000 ] - [ -0.0001499700000000, -0.0000865900000000, -0.0000720000000000 ] - [ 0.0000000000000000, 0.0002627000000000, 0.0001897900000000 ] - [ 0.0000000000000000, 0.0004776500000000, -0.0000741800000000 ] - [ 0.0004136500000000, -0.0002388200000000, -0.0000741800000000 ] - [ -0.0004281400000000, 0.0004542100000000, 0.0000449000000000 ] - [ 0.0003700400000000, 0.0002136400000000, 0.0002290300000000 ] - [ 0.0000318800000000, 0.0010463200000000, 0.0023349800000000 ] - [ 0.0000429800000000, -0.0000839400000000, 0.0000204200000000 ] - [ -0.0000512000000000, 0.0000791900000000, 0.0000204200000000 ] - [ -0.0000552500000000, -0.0000319000000000, 0.0003559600000000 ] - [ 0.0002275000000000, -0.0001313500000000, 0.0001897900000000 ] - [ 0.0000941800000000, 0.0000047400000000, 0.0000204200000000 ] - [ -0.0003700400000000, 0.0002136400000000, 0.0002290300000000 ] - [ -0.0008902000000000, -0.0005507700000000, 0.0023349800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005191000000000 ] - [ 0.0000000000000000, -0.0004272800000000, 0.0002290300000000 ] - [ 0.0001724800000000, 0.0000995800000000, 0.0001505200000000 ] - [ 0.0000000000000000, 0.0000638000000000, 0.0003559600000000 ] - [ 0.0000000000000000, 0.0001731700000000, -0.0000720000000000 ] - [ 0.0001499700000000, -0.0000865900000000, -0.0000720000000000 ] - [ -0.0009220800000000, -0.0004955500000000, 0.0023349800000000 ] - [ 0.0003890400000000, 0.0002246100000000, 0.0002032900000000 ] - [ 0.0000512000000000, 0.0000791900000000, 0.0000204200000000 ] - [ -0.0001792900000000, -0.0005978900000000, 0.0000449000000000 ] - [ -0.0006074300000000, 0.0001436800000000, 0.0000449000000000 ] - [ 0.0011512600000000, 0.0006646800000000, 0.0016749800000000 ] - [ 0.0000552500000000, -0.0000319000000000, 0.0003559600000000 ]- atom: 22 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0015396800000000, 0.0006173800000000, -0.0010158000000000 ] - [ 0.0001183500000000, -0.0000685700000000, -0.0002892700000000 ] - [ -0.0002351700000000, -0.0016420900000000, -0.0010158000000000 ] - [ -0.0001462900000000, 0.0000329300000000, -0.0003382500000000 ] - [ -0.0000002100000000, 0.0001367800000000, -0.0002892700000000 ] - [ -0.0000446200000000, -0.0001431500000000, -0.0003382500000000 ] - [ -0.0001183500000000, -0.0000685700000000, -0.0002892700000000 ] - [ 0.0001016600000000, 0.0001102200000000, -0.0003382500000000 ] - [ -0.0001185600000000, -0.0000682100000000, -0.0002892700000000 ] - [ -0.0013045100000000, 0.0010247100000000, -0.0010158000000000 ] - [ 0.0001462900000000, 0.0000329300000000, -0.0003382500000000 ] - [ 0.0002351700000000, -0.0016420900000000, -0.0010158000000000 ] - [ -0.0001016600000000, 0.0001102200000000, -0.0003382500000000 ] - [ 0.0015396800000000, 0.0006173800000000, -0.0010158000000000 ] - [ 0.0000446200000000, -0.0001431500000000, -0.0003382500000000 ] - [ 0.0000002100000000, 0.0001367800000000, -0.0002892700000000 ] - [ 0.0013045100000000, 0.0010247100000000, -0.0010158000000000 ] - [ 0.0001185600000000, -0.0000682100000000, -0.0002892700000000 ] - [ 0.0000000000000000, -0.0000957300000000, 0.0010025000000000 ] - [ -0.0006796700000000, -0.0003924100000000, 0.0002818600000000 ] - [ -0.0000829100000000, 0.0000478700000000, 0.0010025000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2047608600000000 ] - [ 0.0000000000000000, 0.0007848100000000, 0.0002818600000000 ] - [ -0.0001686100000000, -0.0000973500000000, -0.0004626600000000 ] - [ 0.0006796700000000, -0.0003924100000000, 0.0002818600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002423600000000 ] - [ 0.0000000000000000, 0.0001947000000000, -0.0004626600000000 ] - [ 0.0000829100000000, 0.0000478700000000, 0.0010025000000000 ] - [ 0.0001686100000000, -0.0000973500000000, -0.0004626600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002636100000000 ] - [ 0.0000000000000000, 0.0002717200000000, 0.0004942200000000 ] - [ 0.0002353100000000, -0.0001358600000000, 0.0004942200000000 ] - [ 0.0106438700000000, 0.0061452400000000, 0.0096502100000000 ] - [ 0.0000000000000000, -0.0122904800000000, 0.0096502100000000 ] - [ -0.0106438700000000, 0.0061452400000000, 0.0096502100000000 ] - [ -0.0003841300000000, -0.0002217800000000, 0.0005100000000000 ] - [ 0.0000000000000000, 0.0004435600000000, 0.0005100000000000 ] - [ 0.0003841300000000, -0.0002217800000000, 0.0005100000000000 ] - [ -0.0002353100000000, -0.0001358600000000, 0.0004942200000000 ] - [ -0.0002542000000000, -0.0005539000000000, 0.0000837400000000 ] - [ -0.0003805400000000, 0.0002197000000000, 0.0002139600000000 ] - [ -0.0001303000000000, -0.0000236000000000, 0.0000904500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1174069200000000 ] - [ 0.0000000000000000, -0.0004394000000000, 0.0002139600000000 ] - [ 0.0002373400000000, 0.0001370300000000, -0.0002335300000000 ] - [ 0.0000000000000000, 0.0014146200000000, -0.0008938300000000 ] - [ 0.0000000000000000, 0.0004417500000000, -0.0004769200000000 ] - [ 0.0003825700000000, -0.0002208800000000, -0.0004769200000000 ] - [ -0.0000855800000000, -0.0001010400000000, 0.0000904500000000 ] - [ -0.0239546700000000, -0.0138302400000000, -0.0325822600000000 ] - [ -0.0006067900000000, 0.0000568000000000, 0.0000837400000000 ] - [ -0.0007315400000000, 0.0004404100000000, -0.0022247000000000 ] - [ 0.0000156300000000, -0.0008537400000000, -0.0022247000000000 ] - [ 0.0001353200000000, 0.0000781300000000, 0.0005982100000000 ] - [ 0.0012250900000000, -0.0007073100000000, -0.0008938300000000 ] - [ -0.0007471700000000, 0.0004133300000000, -0.0022247000000000 ] - [ 0.0239546700000000, -0.0138302400000000, -0.0325822600000000 ] - [ -0.0003525900000000, 0.0004971000000000, 0.0000837400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005575600000000 ] - [ 0.0000000000000000, 0.0276604700000000, -0.0325822600000000 ] - [ -0.0000358600000000, -0.0000207000000000, -0.0002518500000000 ] - [ 0.0000000000000000, -0.0001562500000000, 0.0005982100000000 ] - [ 0.0000000000000000, -0.0002740500000000, -0.0002335300000000 ] - [ -0.0002373400000000, 0.0001370300000000, -0.0002335300000000 ] - [ 0.0002542000000000, -0.0005539000000000, 0.0000837400000000 ] - [ 0.0003805000000000, 0.0002196800000000, 0.0001957200000000 ] - [ -0.0000156300000000, -0.0008537400000000, -0.0022247000000000 ] - [ 0.0001303000000000, -0.0000236000000000, 0.0000904500000000 ] - [ 0.0000447100000000, 0.0001246400000000, 0.0000904500000000 ] - [ -0.0000171300000000, -0.0000098900000000, 0.0004382300000000 ] - [ -0.0001353200000000, 0.0000781300000000, 0.0005982100000000 ] - [ 0.0000855800000000, -0.0001010400000000, 0.0000904500000000 ] - [ -0.0003805000000000, 0.0002196800000000, 0.0001957200000000 ] - [ 0.0007315400000000, 0.0004404100000000, -0.0022247000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005909200000000 ] - [ 0.0000000000000000, -0.0004393600000000, 0.0001957200000000 ] - [ -0.0003825700000000, -0.0002208800000000, -0.0004769200000000 ] - [ 0.0000000000000000, 0.0000197800000000, 0.0004382300000000 ] - [ 0.0000000000000000, 0.0000414000000000, -0.0002518500000000 ] - [ 0.0000358600000000, -0.0000207000000000, -0.0002518500000000 ] - [ 0.0007471700000000, 0.0004133300000000, -0.0022247000000000 ] - [ 0.0003805400000000, 0.0002197000000000, 0.0002139600000000 ] - [ -0.0000447100000000, 0.0001246400000000, 0.0000904500000000 ] - [ 0.0003525900000000, 0.0004971000000000, 0.0000837400000000 ] - [ 0.0006067900000000, 0.0000568000000000, 0.0000837400000000 ] - [ -0.0012250900000000, -0.0007073100000000, -0.0008938300000000 ] - [ 0.0000171300000000, -0.0000098900000000, 0.0004382300000000 ]- atom: 31 displacement: [ -0.0049999999994631, 0.0086602540381543, 0.0000000000000000 ] forces: - [ -0.0005333700000000, 0.0010703100000000, -0.0004276000000000 ] - [ -0.0012902000000000, 0.0000560300000000, -0.0002871500000000 ] - [ -0.0013060900000000, 0.0023744700000000, 0.0007648000000000 ] - [ -0.0017823400000000, -0.0033721600000000, -0.0004337000000000 ] - [ -0.0004683900000000, 0.0005361900000000, -0.0001917500000000 ] - [ -0.0002094400000000, 0.0008002000000000, -0.0003305800000000 ] - [ 0.0007930400000000, -0.0005955800000000, -0.0001351200000000 ] - [ -0.0010093400000000, 0.0005469800000000, -0.0009717000000000 ] - [ -0.0005644000000000, -0.0001780000000000, -0.0000405900000000 ] - [ -0.0007750200000000, 0.0003775000000000, -0.0003282600000000 ] - [ 0.0008855400000000, -0.0043434600000000, -0.0014835200000000 ] - [ 0.0016944300000000, 0.0013917100000000, 0.0001111000000000 ] - [ 0.0005303700000000, -0.0007751600000000, -0.0000873900000000 ] - [ 0.0005131900000000, 0.0007119700000000, -0.0003841600000000 ] - [ 0.0003554300000000, 0.0006512800000000, -0.0003835000000000 ] - [ 0.0003024100000000, 0.0003366400000000, -0.0002198800000000 ] - [ 0.0004715900000000, 0.0001729800000000, -0.0002991200000000 ] - [ -0.0003424400000000, -0.0004231300000000, -0.0003107200000000 ] - [ 0.0097298000000000, 0.0134218200000000, -0.0042262400000000 ] - [ -0.0027634000000000, 0.0005901500000000, -0.0002708000000000 ] - [ -0.0017920900000000, 0.0014734700000000, -0.0007928000000000 ] - [ 0.0001599600000000, 0.0016312300000000, 0.0001956200000000 ] - [ -0.0003632900000000, -0.0001699900000000, -0.0003904300000000 ] - [ -0.0074980500000000, -0.0087010900000000, 0.0019669300000000 ] - [ 0.0023181400000000, -0.0000910800000000, -0.0005311900000000 ] - [ -0.0012685500000000, 0.0000821500000000, 0.0000527100000000 ] - [ -0.0000929600000000, 0.0027328100000000, 0.0000995100000000 ] - [ 0.0013810400000000, 0.0006789200000000, -0.0009356900000000 ] - [ -0.0001036000000000, -0.0025832100000000, -0.0000290300000000 ] - [ 0.0009522500000000, 0.0061401800000000, 0.0111241800000000 ] - [ 0.0142375200000000, -0.0488848200000000, 0.0031675800000000 ] - [ -0.0039793400000000, 0.0048568300000000, 0.0011824800000000 ] - [ -0.0015947800000000, 0.0030706700000000, 0.0003953900000000 ] - [ -0.0003212300000000, 0.0016235300000000, 0.0006865300000000 ] - [ 0.0027071200000000, 0.0022659000000000, 0.0001548800000000 ] - [ -0.0015951100000000, -0.0022049100000000, 0.0004425100000000 ] - [ -0.0003211000000000, 0.0016191200000000, 0.0002908600000000 ] - [ -0.0018630000000000, -0.0003688000000000, 0.0006435800000000 ] - [ 0.0058497300000000, 0.0012201100000000, 0.0005323300000000 ] - [ -0.0137477400000000, 0.0088825700000000, -0.0039697200000000 ] - [ 0.0005837400000000, -0.0004964600000000, -0.0010789000000000 ] - [ 0.0016077800000000, 0.0015715700000000, -0.0000915200000000 ] - [ -0.0001112200000000, -0.0012902100000000, -0.0005305600000000 ] - [ -0.0014168700000000, 0.0040983700000000, 0.0028216000000000 ] - [ 0.0009432000000000, -0.0007052300000000, 0.0000527700000000 ] - [ -0.0023409600000000, -0.0056717400000000, -0.0003931800000000 ] - [ -0.0015459100000000, 0.0028532900000000, 0.0012428000000000 ] - [ 0.0008742600000000, -0.0008526900000000, 0.0003669000000000 ] - [ 0.0002220900000000, -0.0012155800000000, 0.0002732000000000 ] - [ 0.0001491900000000, -0.0007257900000000, 0.0000898600000000 ] - [ 0.0012666600000000, -0.0015895600000000, -0.0006795800000000 ] - [ 0.0013246000000000, -0.0011199800000000, 0.0002508000000000 ] - [ 0.0015294400000000, -0.0010168500000000, -0.0002375300000000 ] - [ 0.0013159100000000, -0.0000436600000000, 0.0003211800000000 ] - [ 0.0015389700000000, -0.0015779300000000, 0.0007894300000000 ] - [ 0.0006186000000000, -0.0002659400000000, 0.0002003200000000 ] - [ -0.0003376300000000, -0.0006085000000000, 0.0000675800000000 ] - [ 0.0013135900000000, -0.0011054800000000, -0.0005727900000000 ] - [ 0.0009158300000000, -0.0000709400000000, -0.0004460400000000 ] - [ 0.0000005700000000, -0.0016382700000000, 0.0003430000000000 ] - [ 0.0011828800000000, 0.0017259700000000, -0.0012262300000000 ] - [ 0.0006264900000000, 0.0003897900000000, 0.0005243900000000 ] - [ 0.0003200400000000, -0.0000104100000000, -0.0003354800000000 ] - [ -0.0007403700000000, -0.0001863200000000, -0.0000709900000000 ] - [ -0.0016496200000000, 0.0031538100000000, -0.0012109100000000 ] - [ 0.0011578500000000, 0.0006644200000000, -0.0000358900000000 ] - [ -0.0013704400000000, -0.0003393300000000, 0.0001135500000000 ] - [ 0.0002657400000000, 0.0026978900000000, 0.0002031000000000 ] - [ 0.0036848600000000, 0.0018959400000000, 0.0004357700000000 ] - [ 0.0000360300000000, 0.0061897000000000, -0.0013866700000000 ] - [ -0.0010917300000000, 0.0005967700000000, 0.0003969900000000 ] - [ -0.0002156000000000, -0.0014132700000000, 0.0003466400000000 ] - [ 0.0003923200000000, 0.0000114600000000, 0.0002174100000000 ] - [ -0.0015546900000000, -0.0004810600000000, 0.0005221900000000 ] - [ -0.0006430000000000, 0.0116398400000000, -0.0033609600000000 ] - [ 0.0002208700000000, -0.0005140300000000, 0.0001109300000000 ] - [ -0.0008483000000000, -0.0004767600000000, 0.0004572700000000 ] - [ -0.0002814400000000, -0.0018024800000000, -0.0003489500000000 ] - [ -0.0000039900000000, -0.0007239800000000, -0.0003445800000000 ] - [ 0.0005756500000000, 0.0010114200000000, -0.0003253500000000 ] - [ 0.0001067800000000, -0.0001894700000000, 0.0001876900000000 ] - [ -0.0023211300000000, -0.0010921000000000, -0.0012255900000000 ] - [ 0.0001289300000000, 0.0008112000000000, -0.0000665300000000 ] - [ -0.0018011300000000, -0.0003154100000000, -0.0006357600000000 ] - [ -0.0009615400000000, -0.0007816700000000, -0.0003082400000000 ] - [ -0.0009959400000000, -0.0010219600000000, 0.0007729000000000 ] - [ 0.0000323400000000, 0.0034072600000000, -0.0005463700000000 ]- atom: 31 displacement: [ 0.0049999999994631, -0.0086602540381543, 0.0000000000000000 ] forces: - [ 0.0002781800000000, -0.0008700500000000, -0.0000845600000000 ] - [ 0.0015724800000000, 0.0001191700000000, -0.0003217700000000 ] - [ 0.0013497000000000, -0.0027325600000000, -0.0012832300000000 ] - [ 0.0015389000000000, 0.0035053700000000, -0.0002977400000000 ] - [ 0.0007692700000000, -0.0003726700000000, -0.0004113100000000 ] - [ 0.0001848800000000, -0.0010736600000000, -0.0003909100000000 ] - [ -0.0010430100000000, 0.0007637300000000, -0.0004625800000000 ] - [ 0.0012360400000000, -0.0003837100000000, 0.0002240800000000 ] - [ 0.0005805000000000, -0.0001524000000000, -0.0005652800000000 ] - [ 0.0004746600000000, -0.0002555500000000, -0.0001822300000000 ] - [ -0.0006028100000000, 0.0044634300000000, 0.0007487100000000 ] - [ -0.0017352400000000, -0.0017282400000000, -0.0006046500000000 ] - [ -0.0007499000000000, 0.0009231000000000, -0.0006444800000000 ] - [ -0.0002472900000000, -0.0005076700000000, -0.0001379200000000 ] - [ -0.0003337500000000, -0.0009366400000000, -0.0003580000000000 ] - [ -0.0005768600000000, -0.0002027900000000, -0.0003767800000000 ] - [ -0.0001545200000000, -0.0000390000000000, -0.0002131700000000 ] - [ 0.0003223000000000, 0.0001008600000000, -0.0002767000000000 ] - [ -0.0098267600000000, -0.0132566100000000, 0.0035281100000000 ] - [ 0.0025400300000000, -0.0007260700000000, -0.0005166500000000 ] - [ 0.0020056500000000, -0.0015919200000000, 0.0000357200000000 ] - [ -0.0001620900000000, -0.0016267500000000, 0.0002513300000000 ] - [ 0.0003655600000000, 0.0004274300000000, -0.0004008900000000 ] - [ 0.0072473000000000, 0.0085384500000000, -0.0027509300000000 ] - [ -0.0020833600000000, -0.0000399000000000, -0.0002568900000000 ] - [ 0.0012542100000000, -0.0000784100000000, 0.0004071400000000 ] - [ 0.0000956900000000, -0.0024810500000000, -0.0009028500000000 ] - [ -0.0015981300000000, -0.0008084400000000, 0.0001796100000000 ] - [ 0.0002910900000000, 0.0025063300000000, -0.0007824700000000 ] - [ -0.0009189300000000, -0.0061642300000000, -0.0104887400000000 ] - [ -0.0145540200000000, 0.0494662200000000, -0.0024813900000000 ] - [ 0.0043839100000000, -0.0050702700000000, -0.0000130700000000 ] - [ 0.0011733200000000, -0.0033061600000000, 0.0006678900000000 ] - [ 0.0003188300000000, -0.0011376100000000, 0.0003848000000000 ] - [ -0.0022871300000000, -0.0025031300000000, 0.0009118600000000 ] - [ 0.0011731700000000, 0.0019617000000000, 0.0005657000000000 ] - [ 0.0003190100000000, -0.0011425400000000, 0.0007201600000000 ] - [ 0.0022758800000000, 0.0001355800000000, 0.0003660000000000 ] - [ -0.0062416300000000, -0.0014571700000000, 0.0006385400000000 ] - [ 0.0144577700000000, -0.0095928000000000, 0.0044641600000000 ] - [ -0.0013767700000000, 0.0009531000000000, 0.0014857500000000 ] - [ -0.0017931900000000, -0.0016820700000000, 0.0001999400000000 ] - [ 0.0001102400000000, 0.0012905100000000, -0.0005391100000000 ] - [ 0.0014121100000000, -0.0049237100000000, -0.0023795200000000 ] - [ -0.0011340300000000, 0.0005683400000000, -0.0003726600000000 ] - [ 0.0023540100000000, 0.0057709500000000, 0.0011816500000000 ] - [ 0.0015722200000000, -0.0026541300000000, -0.0016473400000000 ] - [ -0.0006687900000000, 0.0007327100000000, -0.0006900400000000 ] - [ -0.0004047600000000, 0.0011209000000000, -0.0001652600000000 ] - [ 0.0005833700000000, 0.0011591500000000, 0.0003230500000000 ] - [ -0.0012660900000000, 0.0017875800000000, 0.0008053400000000 ] - [ -0.0011498400000000, 0.0010121000000000, -0.0001145800000000 ] - [ -0.0015463600000000, 0.0012268500000000, 0.0003627300000000 ] - [ -0.0014121000000000, -0.0000109500000000, 0.0004716800000000 ] - [ -0.0014416000000000, 0.0015210300000000, 0.0000144500000000 ] - [ -0.0004382600000000, 0.0001675500000000, -0.0000639000000000 ] - [ -0.0004208000000000, 0.0010449100000000, 0.0003514200000000 ] - [ -0.0014839800000000, 0.0010011300000000, 0.0006970300000000 ] - [ -0.0009147100000000, 0.0000735800000000, -0.0006333400000000 ] - [ -0.0000101900000000, 0.0007840000000000, 0.0000706800000000 ] - [ -0.0013571000000000, -0.0018508300000000, 0.0008916300000000 ] - [ -0.0006252600000000, -0.0002776100000000, 0.0002670300000000 ] - [ -0.0002954300000000, 0.0002444300000000, 0.0000130500000000 ] - [ 0.0009277900000000, 0.0000760900000000, -0.0002461000000000 ] - [ 0.0014376700000000, -0.0033227200000000, 0.0013961000000000 ] - [ -0.0004163000000000, -0.0002250200000000, 0.0004569100000000 ] - [ 0.0013715400000000, 0.0005469900000000, 0.0000151900000000 ] - [ -0.0000852800000000, -0.0027905600000000, -0.0000866100000000 ] - [ -0.0036816400000000, -0.0016886000000000, -0.0003279200000000 ] - [ -0.0002897800000000, -0.0061125900000000, 0.0021501400000000 ] - [ 0.0011828500000000, -0.0006477300000000, 0.0003970000000000 ] - [ 0.0003920800000000, 0.0013133100000000, -0.0002337400000000 ] - [ -0.0011471100000000, 0.0004245600000000, 0.0002093700000000 ] - [ 0.0013754100000000, 0.0003739900000000, -0.0003901600000000 ] - [ 0.0006737500000000, -0.0110981200000000, 0.0022327200000000 ] - [ -0.0002291400000000, -0.0003425800000000, 0.0003115600000000 ] - [ 0.0006462900000000, 0.0003336200000000, -0.0007841900000000 ] - [ 0.0002782200000000, 0.0018821200000000, 0.0011465000000000 ] - [ 0.0000267700000000, 0.0009483600000000, 0.0000156600000000 ] - [ -0.0003890700000000, -0.0011242700000000, 0.0000032600000000 ] - [ -0.0002890400000000, 0.0000964700000000, -0.0000559600000000 ] - [ 0.0030709900000000, 0.0015475800000000, 0.0016184000000000 ] - [ -0.0001098000000000, -0.0006153700000000, 0.0001735400000000 ] - [ 0.0019630900000000, 0.0002139300000000, 0.0007622700000000 ] - [ 0.0009501300000000, 0.0009815500000000, 0.0004326500000000 ] - [ 0.0008969500000000, 0.0009680200000000, 0.0000308300000000 ] - [ 0.0000580100000000, -0.0034719300000000, 0.0013542400000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001682500000000, 0.0000983100000000, -0.0002776600000000 ] - [ 0.0004624400000000, 0.0001628500000000, -0.0003023400000000 ] - [ -0.0004086400000000, -0.0003513200000000, -0.0010907200000000 ] - [ -0.0007932300000000, -0.0003572700000000, 0.0032630600000000 ] - [ 0.0001971200000000, 0.0001169900000000, -0.0002949000000000 ] - [ -0.0000145100000000, 0.0001007000000000, -0.0002586800000000 ] - [ -0.0004624400000000, 0.0001628500000000, -0.0003023400000000 ] - [ -0.0001390100000000, -0.0000506000000000, -0.0001534700000000 ] - [ 0.0000106300000000, -0.0001994600000000, -0.0003533500000000 ] - [ -0.0001980600000000, -0.0000008800000000, -0.0002591900000000 ] - [ 0.0007932300000000, -0.0003572700000000, 0.0032630600000000 ] - [ 0.0004086400000000, -0.0003513200000000, -0.0010907200000000 ] - [ 0.0001390100000000, -0.0000506000000000, -0.0001534700000000 ] - [ 0.0001682500000000, 0.0000983100000000, -0.0002776600000000 ] - [ 0.0000145100000000, 0.0001007000000000, -0.0002586800000000 ] - [ -0.0001971200000000, 0.0001169900000000, -0.0002949000000000 ] - [ 0.0001980600000000, -0.0000008800000000, -0.0002591900000000 ] - [ -0.0000106300000000, -0.0001994600000000, -0.0003533500000000 ] - [ 0.0000000000000000, -0.0082952900000000, 0.0126967200000000 ] - [ 0.0002317600000000, 0.0000731000000000, -0.0006683700000000 ] - [ -0.0000661800000000, -0.0002149400000000, -0.0004972600000000 ] - [ 0.0000000000000000, -0.0000242000000000, 0.0003051200000000 ] - [ 0.0000000000000000, -0.0000573900000000, -0.0003591600000000 ] - [ 0.0012507400000000, 0.0023008200000000, -0.0010202900000000 ] - [ -0.0002317600000000, 0.0000731000000000, -0.0006683700000000 ] - [ 0.0000000000000000, 0.0001892800000000, 0.0002238500000000 ] - [ 0.0000000000000000, 0.0000407100000000, -0.0006810700000000 ] - [ 0.0000661800000000, -0.0002149400000000, -0.0004972600000000 ] - [ -0.0012507400000000, 0.0023008200000000, -0.0010202900000000 ] - [ 0.0000000000000000, 0.0123048200000000, -0.0088664200000000 ] - [ 0.0000000000000000, 0.0034791100000000, -0.0359107500000000 ] - [ 0.0001554300000000, -0.0008453200000000, -0.0002823000000000 ] - [ -0.0001469700000000, -0.0003161400000000, 0.0006580400000000 ] - [ 0.0000000000000000, -0.0000076900000000, 0.0005674300000000 ] - [ 0.0001469700000000, -0.0003161400000000, 0.0006580400000000 ] - [ -0.0000705000000000, 0.0002402300000000, 0.0006287600000000 ] - [ 0.0000000000000000, 0.0004135500000000, 0.0005354600000000 ] - [ 0.0000705000000000, 0.0002402300000000, 0.0006287600000000 ] - [ -0.0001554300000000, -0.0008453200000000, -0.0002823000000000 ] - [ 0.0050477000000000, -0.0040307300000000, 0.0034464500000000 ] - [ 0.0008013000000000, -0.0020201300000000, 0.0017801300000000 ] - [ 0.0001928200000000, -0.0003722300000000, 0.0000938600000000 ] - [ 0.0000000000000000, 0.0001971000000000, -0.0005662700000000 ] - [ 0.0000000000000000, 0.0014881400000000, 0.0206001600000000 ] - [ -0.0002673100000000, -0.0000042700000000, -0.0001664900000000 ] - [ 0.0000000000000000, 0.0009339700000000, -0.0021533500000000 ] - [ 0.0000000000000000, 0.0020155600000000, -0.0054153500000000 ] - [ 0.0002453000000000, -0.0000550900000000, -0.0000857000000000 ] - [ -0.0001611100000000, -0.0000207000000000, 0.0000814600000000 ] - [ 0.0004234700000000, 0.0001704000000000, 0.0001398300000000 ] - [ 0.0001641800000000, 0.0000505200000000, 0.0002818100000000 ] - [ -0.0000564500000000, -0.0001072800000000, 0.0000495400000000 ] - [ -0.0000973800000000, 0.0000594000000000, 0.0001931500000000 ] - [ -0.0001455200000000, -0.0001901000000000, 0.0004244600000000 ] - [ 0.0000926800000000, 0.0000913900000000, 0.0004140900000000 ] - [ 0.0000772100000000, 0.0000740100000000, 0.0000215200000000 ] - [ -0.0004234700000000, 0.0001704000000000, 0.0001398300000000 ] - [ 0.0001072500000000, 0.0001400100000000, 0.0001745000000000 ] - [ 0.0000000000000000, -0.0001411700000000, -0.0005304500000000 ] - [ 0.0000000000000000, -0.0003872900000000, 0.0002179800000000 ] - [ 0.0000097900000000, -0.0003440000000000, 0.0002364900000000 ] - [ 0.0000000000000000, 0.0001414000000000, 0.0003297600000000 ] - [ 0.0000000000000000, 0.0002047500000000, -0.0001562100000000 ] - [ 0.0002673100000000, -0.0000042700000000, -0.0001664900000000 ] - [ -0.0050477000000000, -0.0040307300000000, 0.0034464500000000 ] - [ 0.0003311400000000, 0.0001387000000000, 0.0002352400000000 ] - [ 0.0000973800000000, 0.0000594000000000, 0.0001931500000000 ] - [ -0.0001928200000000, -0.0003722300000000, 0.0000938600000000 ] - [ -0.0008904400000000, -0.0003312900000000, -0.0001654400000000 ] - [ -0.0011488900000000, -0.0013122800000000, 0.0016709100000000 ] - [ 0.0001455200000000, -0.0001901000000000, 0.0004244600000000 ] - [ 0.0001611100000000, -0.0000207000000000, 0.0000814600000000 ] - [ -0.0003311400000000, 0.0001387000000000, 0.0002352400000000 ] - [ 0.0000564500000000, -0.0001072800000000, 0.0000495400000000 ] - [ 0.0000000000000000, 0.0023365900000000, 0.0027371300000000 ] - [ 0.0000000000000000, -0.0005744300000000, 0.0002072900000000 ] - [ -0.0002453000000000, -0.0000550900000000, -0.0000857000000000 ] - [ 0.0000000000000000, 0.0003384700000000, 0.0005507100000000 ] - [ 0.0000000000000000, 0.0000171100000000, -0.0001668600000000 ] - [ -0.0000097900000000, -0.0003440000000000, 0.0002364900000000 ] - [ -0.0000772100000000, 0.0000740100000000, 0.0000215200000000 ] - [ -0.0008013000000000, -0.0020201300000000, 0.0017801300000000 ] - [ 0.0008904400000000, -0.0003312900000000, -0.0001654400000000 ] - [ -0.0001072500000000, 0.0001400100000000, 0.0001745000000000 ] - [ -0.0001641800000000, 0.0000505200000000, 0.0002818100000000 ] - [ -0.0000926800000000, 0.0000913900000000, 0.0004140900000000 ] - [ 0.0011488900000000, -0.0013122800000000, 0.0016709100000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001134500000000, 0.0000997000000000, -0.0002408800000000 ] - [ -0.0001823700000000, 0.0000085500000000, -0.0003025600000000 ] - [ 0.0004410400000000, -0.0000057000000000, 0.0005869900000000 ] - [ 0.0005913200000000, 0.0004689700000000, -0.0040006500000000 ] - [ 0.0000950100000000, 0.0000448000000000, -0.0003060100000000 ] - [ 0.0000012400000000, -0.0003884900000000, -0.0004721200000000 ] - [ 0.0001823700000000, 0.0000085500000000, -0.0003025600000000 ] - [ 0.0003699200000000, 0.0002013800000000, -0.0005830900000000 ] - [ -0.0000065500000000, -0.0001454400000000, -0.0002450800000000 ] - [ -0.0001184000000000, 0.0001488000000000, -0.0002532800000000 ] - [ -0.0005913200000000, 0.0004689700000000, -0.0040006500000000 ] - [ -0.0004410400000000, -0.0000057000000000, 0.0005869900000000 ] - [ -0.0003699200000000, 0.0002013800000000, -0.0005830900000000 ] - [ 0.0001134500000000, 0.0000997000000000, -0.0002408800000000 ] - [ -0.0000012400000000, -0.0003884900000000, -0.0004721200000000 ] - [ -0.0000950100000000, 0.0000448000000000, -0.0003060100000000 ] - [ 0.0001184000000000, 0.0001488000000000, -0.0002532800000000 ] - [ 0.0000065500000000, -0.0001454400000000, -0.0002450800000000 ] - [ 0.0000000000000000, 0.0085109000000000, -0.0135328400000000 ] - [ -0.0004671400000000, -0.0002102200000000, -0.0001221500000000 ] - [ 0.0002881600000000, 0.0000831800000000, -0.0002613700000000 ] - [ 0.0000000000000000, 0.0000245900000000, 0.0001318800000000 ] - [ 0.0000000000000000, 0.0003224700000000, -0.0004333000000000 ] - [ -0.0014594800000000, -0.0024176300000000, 0.0001985700000000 ] - [ 0.0004671400000000, -0.0002102200000000, -0.0001221500000000 ] - [ 0.0000000000000000, -0.0001820300000000, 0.0002279400000000 ] - [ 0.0000000000000000, 0.0002171600000000, -0.0001277000000000 ] - [ -0.0002881600000000, 0.0000831800000000, -0.0002613700000000 ] - [ 0.0014594800000000, -0.0024176300000000, 0.0001985700000000 ] - [ 0.0000000000000000, -0.0121476600000000, 0.0093290900000000 ] - [ 0.0000000000000000, -0.0030283900000000, 0.0359232300000000 ] - [ 0.0002649000000000, 0.0005948500000000, 0.0014419100000000 ] - [ -0.0002793100000000, 0.0000708000000000, 0.0004193400000000 ] - [ 0.0000000000000000, 0.0004979500000000, 0.0005119900000000 ] - [ 0.0002793100000000, 0.0000708000000000, 0.0004193400000000 ] - [ -0.0003521000000000, -0.0004803200000000, 0.0003915800000000 ] - [ 0.0000000000000000, 0.0000748700000000, 0.0004830000000000 ] - [ 0.0003521000000000, -0.0004803200000000, 0.0003915800000000 ] - [ -0.0002649000000000, 0.0005948500000000, 0.0014419100000000 ] - [ -0.0048335300000000, 0.0038585600000000, -0.0032758500000000 ] - [ -0.0015668700000000, 0.0024430000000000, -0.0013516600000000 ] - [ -0.0003646000000000, 0.0002729300000000, 0.0000224300000000 ] - [ 0.0000000000000000, -0.0001970300000000, -0.0005163100000000 ] - [ 0.0000000000000000, -0.0020743800000000, -0.0190949100000000 ] - [ 0.0000815100000000, -0.0001171500000000, -0.0001570500000000 ] - [ 0.0000000000000000, -0.0008324500000000, 0.0029595300000000 ] - [ 0.0000000000000000, -0.0017884700000000, 0.0050808600000000 ] - [ -0.0000444500000000, -0.0000729000000000, -0.0002459600000000 ] - [ -0.0000117400000000, -0.0000767100000000, 0.0000351100000000 ] - [ 0.0003333700000000, 0.0002729300000000, 0.0002852400000000 ] - [ -0.0001599100000000, 0.0001431400000000, -0.0001467500000000 ] - [ 0.0002276300000000, 0.0000064000000000, 0.0000896100000000 ] - [ 0.0000921500000000, 0.0001406100000000, -0.0000581400000000 ] - [ 0.0000532300000000, 0.0001376100000000, 0.0003679200000000 ] - [ 0.0000020600000000, -0.0001433100000000, 0.0003871700000000 ] - [ 0.0000964900000000, -0.0001676400000000, 0.0001172000000000 ] - [ -0.0003333700000000, 0.0002729300000000, 0.0002852400000000 ] - [ -0.0002724200000000, -0.0002341300000000, -0.0000389600000000 ] - [ 0.0000000000000000, 0.0001412600000000, -0.0005633400000000 ] - [ 0.0000000000000000, -0.0004761600000000, 0.0002038600000000 ] - [ -0.0001865200000000, 0.0002294700000000, -0.0005655500000000 ] - [ 0.0000000000000000, -0.0000322300000000, 0.0004600900000000 ] - [ 0.0000000000000000, 0.0000252500000000, -0.0001712300000000 ] - [ -0.0000815100000000, -0.0001171500000000, -0.0001570500000000 ] - [ 0.0048335300000000, 0.0038585600000000, -0.0032758500000000 ] - [ 0.0004267700000000, 0.0003035500000000, 0.0001968700000000 ] - [ -0.0000921500000000, 0.0001406100000000, -0.0000581400000000 ] - [ 0.0003646000000000, 0.0002729300000000, 0.0000224300000000 ] - [ 0.0008766700000000, 0.0005264000000000, 0.0002812200000000 ] - [ 0.0010823700000000, 0.0012664700000000, -0.0008694400000000 ] - [ -0.0000532300000000, 0.0001376100000000, 0.0003679200000000 ] - [ 0.0000117400000000, -0.0000767100000000, 0.0000351100000000 ] - [ -0.0004267700000000, 0.0003035500000000, 0.0001968700000000 ] - [ -0.0002276300000000, 0.0000064000000000, 0.0000896100000000 ] - [ 0.0000000000000000, -0.0024296800000000, -0.0038211600000000 ] - [ 0.0000000000000000, -0.0002963400000000, 0.0002230900000000 ] - [ 0.0000444500000000, -0.0000729000000000, -0.0002459600000000 ] - [ 0.0000000000000000, -0.0002534300000000, 0.0002450500000000 ] - [ 0.0000000000000000, 0.0001989300000000, -0.0001680900000000 ] - [ 0.0001865200000000, 0.0002294700000000, -0.0005655500000000 ] - [ -0.0000964900000000, -0.0001676400000000, 0.0001172000000000 ] - [ 0.0015668700000000, 0.0024430000000000, -0.0013516600000000 ] - [ -0.0008766700000000, 0.0005264000000000, 0.0002812200000000 ] - [ 0.0002724200000000, -0.0002341300000000, -0.0000389600000000 ] - [ 0.0001599100000000, 0.0001431400000000, -0.0001467500000000 ] - [ -0.0000020600000000, -0.0001433100000000, 0.0003871700000000 ] - [ -0.0010823700000000, 0.0012664700000000, -0.0008694400000000 ]- atom: 40 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000436800000000, 0.0004921300000000, -0.0003030600000000 ] - [ -0.0011767300000000, 0.0000973200000000, -0.0001667000000000 ] - [ 0.0011569600000000, 0.0009475400000000, 0.0004552700000000 ] - [ 0.0007681800000000, 0.0008264600000000, 0.0013810000000000 ] - [ -0.0002544300000000, 0.0002723000000000, -0.0003025000000000 ] - [ -0.0000636600000000, 0.0000516100000000, -0.0003411000000000 ] - [ -0.0010195000000000, -0.0001320800000000, -0.0002726800000000 ] - [ 0.0000506100000000, 0.0003657000000000, -0.0004389500000000 ] - [ -0.0003072300000000, -0.0001148700000000, -0.0002653100000000 ] - [ -0.0001937700000000, 0.0001336100000000, -0.0002515200000000 ] - [ 0.0000656300000000, 0.0006604800000000, 0.0002054500000000 ] - [ -0.0001822400000000, -0.0010897100000000, -0.0006590400000000 ] - [ -0.0000693000000000, -0.0004728200000000, -0.0002812400000000 ] - [ 0.0001145500000000, -0.0000847900000000, -0.0002464500000000 ] - [ -0.0000103300000000, -0.0001264800000000, -0.0003672900000000 ] - [ -0.0003835700000000, 0.0000211600000000, -0.0003245100000000 ] - [ 0.0001064400000000, -0.0000609100000000, -0.0002734100000000 ] - [ -0.0004669200000000, -0.0003916700000000, -0.0002993200000000 ] - [ 0.0867795000000000, 0.0301538200000000, -0.0333500300000000 ] - [ -0.0023840500000000, -0.0000731600000000, 0.0005803600000000 ] - [ -0.0000255100000000, 0.0002556900000000, -0.0003736900000000 ] - [ 0.0009173800000000, 0.0000037900000000, 0.0005652300000000 ] - [ -0.0001182400000000, -0.0000528300000000, -0.0004320900000000 ] - [ -0.0006369700000000, 0.0002428600000000, -0.0005026700000000 ] - [ -0.0007581900000000, -0.0000049000000000, -0.0006227900000000 ] - [ -0.0011104200000000, 0.0000647500000000, 0.0002353200000000 ] - [ -0.0002176500000000, 0.0004123700000000, -0.0003606200000000 ] - [ -0.0003417700000000, -0.0003983700000000, -0.0004490200000000 ] - [ 0.0000414000000000, -0.0010163500000000, 0.0007182100000000 ] - [ 0.0003092500000000, 0.0004793000000000, 0.0010880600000000 ] - [ 0.0155472900000000, -0.0068569300000000, 0.0054579100000000 ] - [ -0.0000786600000000, 0.0006758900000000, 0.0006226900000000 ] - [ 0.0020796600000000, 0.0011706500000000, 0.0006771400000000 ] - [ -0.0000100900000000, -0.0001097300000000, 0.0006130100000000 ] - [ -0.0000738700000000, -0.0010714700000000, 0.0006071700000000 ] - [ -0.0017517500000000, -0.0005067300000000, 0.0004858600000000 ] - [ -0.0007279700000000, 0.0004347400000000, 0.0004992200000000 ] - [ -0.0015283400000000, 0.0001072200000000, 0.0005197300000000 ] - [ 0.0005071300000000, -0.0007776900000000, 0.0003255300000000 ] - [ -0.1226945700000000, -0.0305523700000000, 0.0327018900000000 ] - [ -0.0003355900000000, 0.0000864800000000, 0.0002127800000000 ] - [ 0.0022758500000000, 0.0009809400000000, -0.0006765300000000 ] - [ -0.0005967100000000, 0.0005684500000000, -0.0006996300000000 ] - [ -0.0005543500000000, -0.0011274400000000, 0.0002229600000000 ] - [ 0.0008031100000000, -0.0007584500000000, 0.0004841900000000 ] - [ 0.0003415600000000, 0.0052500200000000, -0.0015328000000000 ] - [ -0.0006108500000000, 0.0023369100000000, -0.0043684200000000 ] - [ 0.0001550400000000, -0.0002520000000000, -0.0001351500000000 ] - [ 0.0001276600000000, -0.0001418200000000, 0.0000614700000000 ] - [ -0.0002564700000000, 0.0000075900000000, 0.0002308000000000 ] - [ 0.0000943400000000, -0.0004355400000000, -0.0000714800000000 ] - [ 0.0002283400000000, -0.0010315100000000, -0.0003256800000000 ] - [ 0.0020431200000000, -0.0011176000000000, 0.0000329900000000 ] - [ 0.0006012700000000, -0.0001141400000000, 0.0003205300000000 ] - [ 0.0001870900000000, -0.0003383700000000, 0.0004058500000000 ] - [ 0.0002647400000000, 0.0001089800000000, 0.0000012500000000 ] - [ -0.0007639700000000, 0.0004805500000000, 0.0001849000000000 ] - [ -0.0000082200000000, -0.0003036400000000, 0.0000076600000000 ] - [ 0.0008267900000000, -0.0000576500000000, -0.0005270400000000 ] - [ -0.0001516000000000, -0.0003738600000000, 0.0000991300000000 ] - [ 0.0004995600000000, -0.0004232300000000, -0.0002168700000000 ] - [ 0.0005136000000000, 0.0002330400000000, 0.0004405600000000 ] - [ 0.0001580700000000, 0.0001871500000000, -0.0001240800000000 ] - [ 0.0004173700000000, 0.0001606200000000, -0.0002412300000000 ] - [ 0.0148557400000000, 0.0001133700000000, -0.0018297200000000 ] - [ 0.0010647600000000, 0.0004522900000000, 0.0001682500000000 ] - [ 0.0003758800000000, 0.0003153600000000, 0.0002996100000000 ] - [ 0.0011622300000000, -0.0004817400000000, 0.0005878700000000 ] - [ 0.0005518500000000, 0.0000374700000000, 0.0002541400000000 ] - [ 0.0009311000000000, -0.0006459000000000, 0.0003410400000000 ] - [ 0.0005135900000000, 0.0000197000000000, 0.0004488000000000 ] - [ 0.0002637800000000, -0.0002503500000000, 0.0001380900000000 ] - [ 0.0003437500000000, 0.0000007400000000, 0.0002362200000000 ] - [ 0.0001838000000000, 0.0001771600000000, 0.0000394700000000 ] - [ -0.0003538900000000, -0.0018752200000000, -0.0010644800000000 ] - [ 0.0002652100000000, -0.0004877400000000, 0.0001934400000000 ] - [ -0.0000975900000000, 0.0000799500000000, -0.0001181400000000 ] - [ -0.0000398200000000, -0.0001480300000000, 0.0003021900000000 ] - [ 0.0001081000000000, 0.0000038700000000, -0.0002003700000000 ] - [ 0.0018554600000000, 0.0011840200000000, -0.0004310900000000 ] - [ 0.0001264100000000, 0.0000748300000000, 0.0000124100000000 ] - [ -0.0002134700000000, 0.0000204900000000, 0.0000619300000000 ] - [ 0.0002057800000000, 0.0004058600000000, -0.0002438700000000 ] - [ 0.0000010400000000, 0.0002333100000000, 0.0000674900000000 ] - [ 0.0000506400000000, 0.0003405600000000, 0.0001601000000000 ] - [ 0.0000879000000000, 0.0003993400000000, 0.0004113600000000 ] - [ -0.0003165500000000, 0.0021296400000000, -0.0004759500000000 ]- atom: 40 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002311700000000, -0.0002939700000000, -0.0002118900000000 ] - [ 0.0014654700000000, 0.0000683000000000, -0.0004400800000000 ] - [ -0.0011232200000000, -0.0012881100000000, -0.0009516600000000 ] - [ -0.0010191700000000, -0.0007006800000000, -0.0021047400000000 ] - [ 0.0005540100000000, -0.0001001700000000, -0.0003030500000000 ] - [ 0.0000488900000000, -0.0003357500000000, -0.0003823200000000 ] - [ 0.0007535800000000, 0.0003017500000000, -0.0003281800000000 ] - [ 0.0001891300000000, -0.0002096200000000, -0.0003091600000000 ] - [ 0.0003110700000000, -0.0002328800000000, -0.0003439900000000 ] - [ -0.0001123700000000, 0.0000074200000000, -0.0002610000000000 ] - [ 0.0001928800000000, -0.0005270500000000, -0.0009518200000000 ] - [ 0.0001532200000000, 0.0007430800000000, 0.0001620800000000 ] - [ -0.0001580600000000, 0.0006220700000000, -0.0004546600000000 ] - [ 0.0001745500000000, 0.0002848100000000, -0.0002776500000000 ] - [ 0.0000214300000000, -0.0001695300000000, -0.0003758500000000 ] - [ 0.0001018900000000, 0.0001316100000000, -0.0002740200000000 ] - [ 0.0002194300000000, 0.0002187700000000, -0.0002415600000000 ] - [ 0.0004610500000000, 0.0000531800000000, -0.0002884000000000 ] - [ -0.0901248600000000, -0.0318500600000000, 0.0347377700000000 ] - [ 0.0021355700000000, -0.0000778000000000, -0.0013586800000000 ] - [ 0.0002450100000000, -0.0003815500000000, -0.0003852600000000 ] - [ -0.0009156400000000, 0.0000000400000000, -0.0001259600000000 ] - [ 0.0001231500000000, 0.0003185900000000, -0.0003616200000000 ] - [ 0.0003999400000000, -0.0003995600000000, -0.0002955400000000 ] - [ 0.0009968000000000, -0.0001293700000000, -0.0001672800000000 ] - [ 0.0011005200000000, -0.0000599200000000, 0.0002180500000000 ] - [ 0.0002208300000000, -0.0001514900000000, -0.0004446700000000 ] - [ 0.0001178900000000, 0.0002649200000000, -0.0003088000000000 ] - [ 0.0001773900000000, 0.0009070900000000, -0.0015089800000000 ] - [ -0.0002994200000000, -0.0004567500000000, -0.0005901400000000 ] - [ -0.0157421700000000, 0.0076428400000000, -0.0044234300000000 ] - [ 0.0004898100000000, -0.0009098600000000, 0.0005415100000000 ] - [ -0.0024959700000000, -0.0014017000000000, 0.0003978400000000 ] - [ 0.0000092500000000, 0.0006006800000000, 0.0004641800000000 ] - [ 0.0005035900000000, 0.0008269300000000, 0.0004676600000000 ] - [ 0.0013337000000000, 0.0002638100000000, 0.0005298400000000 ] - [ 0.0007229100000000, 0.0000502700000000, 0.0005189400000000 ] - [ 0.0019520900000000, -0.0003517900000000, 0.0004957500000000 ] - [ -0.0009140200000000, 0.0005380300000000, 0.0008401600000000 ] - [ 0.1267197400000000, 0.0321931400000000, -0.0347903600000000 ] - [ -0.0004533200000000, 0.0003629000000000, 0.0002161800000000 ] - [ -0.0024346400000000, -0.0010844800000000, 0.0007891200000000 ] - [ 0.0005929500000000, -0.0005727000000000, -0.0003811200000000 ] - [ 0.0005471500000000, 0.0002168400000000, 0.0001979800000000 ] - [ -0.0009825800000000, 0.0006190500000000, -0.0008015600000000 ] - [ -0.0003463500000000, -0.0052126200000000, 0.0023497700000000 ] - [ 0.0006208800000000, -0.0021086000000000, 0.0041418900000000 ] - [ 0.0000477600000000, 0.0001341800000000, -0.0001937800000000 ] - [ -0.0003039100000000, 0.0000457400000000, 0.0000509800000000 ] - [ 0.0009982400000000, 0.0004324200000000, 0.0001908100000000 ] - [ -0.0000918300000000, 0.0006261300000000, 0.0002010500000000 ] - [ -0.0000543200000000, 0.0009212600000000, 0.0004637300000000 ] - [ -0.0020377500000000, 0.0013113800000000, 0.0001024300000000 ] - [ -0.0006890400000000, 0.0000658700000000, 0.0004693800000000 ] - [ -0.0000944000000000, 0.0002828700000000, 0.0003948400000000 ] - [ -0.0000912300000000, -0.0002050300000000, 0.0001388500000000 ] - [ -0.0000077800000000, -0.0000361000000000, 0.0002419800000000 ] - [ -0.0001596600000000, 0.0002053900000000, 0.0001224000000000 ] - [ -0.0008284000000000, 0.0000589400000000, -0.0005643900000000 ] - [ 0.0001413100000000, -0.0004926000000000, 0.0003223900000000 ] - [ -0.0006794600000000, 0.0002998900000000, -0.0001199400000000 ] - [ -0.0005144300000000, -0.0001247100000000, 0.0003495000000000 ] - [ -0.0001359100000000, 0.0000432000000000, -0.0002040000000000 ] - [ -0.0002316000000000, -0.0002692700000000, -0.0000838000000000 ] - [ -0.0154134100000000, -0.0002127600000000, 0.0019912500000000 ] - [ -0.0003143100000000, -0.0000080100000000, 0.0002611400000000 ] - [ -0.0003723400000000, -0.0001120100000000, -0.0001662300000000 ] - [ -0.0009951400000000, 0.0003887000000000, -0.0004735900000000 ] - [ -0.0005523800000000, 0.0001677100000000, -0.0001406200000000 ] - [ -0.0009766100000000, 0.0006100700000000, 0.0004515600000000 ] - [ -0.0004237700000000, -0.0000702500000000, 0.0003431300000000 ] - [ -0.0000921000000000, 0.0001506700000000, -0.0000205600000000 ] - [ -0.0011119100000000, 0.0004433300000000, 0.0001962200000000 ] - [ -0.0003568900000000, -0.0002787200000000, 0.0000953400000000 ] - [ 0.0003513300000000, 0.0018504700000000, -0.0000511500000000 ] - [ -0.0002735400000000, -0.0003820500000000, 0.0002363600000000 ] - [ -0.0001017800000000, -0.0002217300000000, -0.0002159000000000 ] - [ 0.0000377100000000, 0.0002263700000000, 0.0004915500000000 ] - [ -0.0000845200000000, 0.0002140800000000, -0.0001351500000000 ] - [ -0.0016517400000000, -0.0012722000000000, 0.0001020900000000 ] - [ -0.0003054600000000, -0.0001668800000000, 0.0001234300000000 ] - [ 0.0009722400000000, 0.0004290200000000, 0.0003570400000000 ] - [ -0.0002124300000000, -0.0002117400000000, 0.0003555600000000 ] - [ 0.0001611800000000, -0.0003318300000000, 0.0000665200000000 ] - [ -0.0000608400000000, -0.0001450100000000, -0.0000291300000000 ] - [ -0.0001832100000000, -0.0004509100000000, 0.0003891700000000 ] - [ 0.0003895200000000, -0.0021459900000000, 0.0012642300000000 ]- atom: 40 displacement: [ -0.0049999999994631, 0.0086602540381543, 0.0000000000000000 ] forces: - [ 0.0000268000000000, -0.0004882700000000, -0.0001628700000000 ] - [ 0.0006649000000000, 0.0007575800000000, -0.0005170300000000 ] - [ -0.0002169600000000, 0.0049916700000000, 0.0033829900000000 ] - [ 0.0006471700000000, 0.0028518100000000, 0.0035184800000000 ] - [ 0.0006660600000000, -0.0001141400000000, -0.0003290300000000 ] - [ 0.0001128800000000, -0.0006370000000000, -0.0004121600000000 ] - [ 0.0002616100000000, 0.0005379300000000, -0.0004012200000000 ] - [ 0.0005199600000000, -0.0002286800000000, -0.0001597500000000 ] - [ 0.0003257500000000, -0.0002664200000000, -0.0003989800000000 ] - [ 0.0001002500000000, -0.0001530000000000, -0.0002436300000000 ] - [ 0.0003853400000000, 0.0006357400000000, -0.0003987800000000 ] - [ -0.0005415700000000, 0.0007340700000000, -0.0002891900000000 ] - [ -0.0003961800000000, 0.0002209400000000, -0.0004482400000000 ] - [ -0.0000790600000000, -0.0000906900000000, -0.0002222900000000 ] - [ -0.0001364200000000, -0.0004863500000000, -0.0003812300000000 ] - [ -0.0002479400000000, 0.0000705200000000, -0.0003631400000000 ] - [ 0.0000274800000000, -0.0000542300000000, -0.0002594700000000 ] - [ 0.0000726900000000, -0.0001463800000000, -0.0002960400000000 ] - [ -0.0208292200000000, 0.0134009800000000, 0.0046514600000000 ] - [ 0.0022708900000000, 0.0001071500000000, -0.0016526200000000 ] - [ 0.0010635800000000, -0.0007695500000000, -0.0002047900000000 ] - [ -0.0003155200000000, -0.0008684800000000, 0.0004838800000000 ] - [ 0.0001745100000000, -0.0001231200000000, -0.0004490800000000 ] - [ 0.0022241500000000, 0.0022105500000000, -0.0009469000000000 ] - [ 0.0001412900000000, 0.0006473400000000, -0.0001843600000000 ] - [ 0.0006023200000000, 0.0002843100000000, 0.0002655400000000 ] - [ 0.0000478600000000, -0.0009474700000000, -0.0005317000000000 ] - [ -0.0009564800000000, -0.0005117800000000, -0.0001369700000000 ] - [ 0.0001558000000000, 0.0005183700000000, -0.0007609000000000 ] - [ -0.0009313000000000, -0.0026002800000000, -0.0005649200000000 ] - [ -0.0132864000000000, 0.0103943700000000, -0.0054854200000000 ] - [ 0.0014538800000000, -0.0018271000000000, 0.0007053600000000 ] - [ -0.0000257300000000, -0.0021863000000000, 0.0008149700000000 ] - [ 0.0001740800000000, -0.0008469400000000, 0.0005255200000000 ] - [ -0.0031813300000000, -0.0014381100000000, 0.0013488400000000 ] - [ 0.0010258400000000, 0.0008603500000000, 0.0006480900000000 ] - [ 0.0004242600000000, -0.0000355400000000, 0.0006162300000000 ] - [ 0.0004077600000000, 0.0003414800000000, 0.0005891100000000 ] - [ -0.0020981500000000, -0.0006460300000000, 0.0007751200000000 ] - [ 0.0353629900000000, -0.0400825000000000, -0.0034088300000000 ] - [ -0.0011805100000000, 0.0013575200000000, 0.0000675700000000 ] - [ 0.0002656600000000, -0.0002881600000000, -0.0003135200000000 ] - [ 0.0001913000000000, 0.0009920000000000, -0.0006323000000000 ] - [ -0.0002046000000000, 0.0029606300000000, -0.0003337800000000 ] - [ -0.0012594100000000, 0.0004912100000000, -0.0007908500000000 ] - [ 0.0119240500000000, 0.0087251700000000, -0.0023369200000000 ] - [ 0.0016213300000000, -0.0049640100000000, 0.0010048500000000 ] - [ -0.0002575900000000, 0.0003447800000000, -0.0003559200000000 ] - [ -0.0002985400000000, 0.0003958000000000, -0.0000137200000000 ] - [ 0.0006272300000000, 0.0006585100000000, 0.0002106500000000 ] - [ -0.0006382800000000, 0.0010479500000000, 0.0003424100000000 ] - [ -0.0007012600000000, 0.0007423700000000, 0.0001536700000000 ] - [ -0.0026906700000000, 0.0012558300000000, 0.0000571900000000 ] - [ -0.0010933600000000, -0.0003177700000000, 0.0005623700000000 ] - [ -0.0006683300000000, 0.0007356300000000, 0.0002230900000000 ] - [ -0.0001791500000000, 0.0002580300000000, -0.0000449900000000 ] - [ -0.0002519800000000, 0.0005021300000000, 0.0001542300000000 ] - [ -0.0005384200000000, 0.0004914300000000, 0.0002327200000000 ] - [ -0.0004395500000000, -0.0002448500000000, -0.0005673900000000 ] - [ 0.0000493900000000, 0.0002358100000000, 0.0001037000000000 ] - [ -0.0007194900000000, -0.0002892500000000, 0.0000908300000000 ] - [ -0.0003057700000000, 0.0002806000000000, 0.0003796500000000 ] - [ -0.0001104600000000, 0.0002935400000000, -0.0000491200000000 ] - [ 0.0001251200000000, -0.0003520300000000, 0.0000260900000000 ] - [ -0.0078085100000000, -0.0039086300000000, 0.0004791200000000 ] - [ -0.0000932000000000, -0.0000580500000000, 0.0002901200000000 ] - [ 0.0000593500000000, -0.0001212700000000, -0.0001886300000000 ] - [ -0.0006951200000000, -0.0003403800000000, -0.0003044300000000 ] - [ -0.0015030600000000, -0.0004565200000000, -0.0002743700000000 ] - [ -0.0042439600000000, 0.0004192400000000, 0.0007404800000000 ] - [ 0.0003543400000000, -0.0005549300000000, 0.0004663200000000 ] - [ 0.0001309900000000, 0.0004353300000000, -0.0000376000000000 ] - [ -0.0006968100000000, 0.0001982200000000, 0.0002633500000000 ] - [ 0.0011408100000000, -0.0005004100000000, -0.0006975400000000 ] - [ 0.0004871000000000, 0.0043106100000000, 0.0002890500000000 ] - [ -0.0001660300000000, -0.0006132200000000, 0.0002665400000000 ] - [ 0.0002269700000000, 0.0001272400000000, -0.0003910200000000 ] - [ 0.0001055200000000, 0.0007668100000000, 0.0006540600000000 ] - [ -0.0000134300000000, 0.0004385200000000, -0.0001492700000000 ] - [ 0.0000393900000000, -0.0004479400000000, -0.0001802600000000 ] - [ -0.0001136400000000, 0.0002895800000000, -0.0000709100000000 ] - [ 0.0014420400000000, 0.0008695900000000, 0.0004061200000000 ] - [ 0.0002126900000000, -0.0000262600000000, 0.0000442200000000 ] - [ 0.0007562400000000, 0.0002495400000000, 0.0002826900000000 ] - [ 0.0003750400000000, 0.0004017600000000, 0.0001501900000000 ] - [ 0.0004647700000000, 0.0006175300000000, 0.0002368800000000 ] - [ 0.0001739200000000, -0.0014260600000000, 0.0008382900000000 ]- atom: 40 displacement: [ 0.0049999999994631, -0.0086602540381543, 0.0000000000000000 ] forces: - [ -0.0003010800000000, 0.0006825100000000, -0.0003518700000000 ] - [ -0.0003586200000000, -0.0005846800000000, -0.0000925000000000 ] - [ 0.0002401300000000, -0.0055229500000000, -0.0040764700000000 ] - [ -0.0008519000000000, -0.0027408700000000, -0.0042391900000000 ] - [ -0.0003629200000000, 0.0002871200000000, -0.0002769900000000 ] - [ -0.0001255700000000, 0.0003458300000000, -0.0003122900000000 ] - [ -0.0005410200000000, -0.0003691300000000, -0.0002001600000000 ] - [ -0.0002739200000000, 0.0003853400000000, -0.0005856300000000 ] - [ -0.0003224500000000, -0.0000830800000000, -0.0002115000000000 ] - [ -0.0004048800000000, 0.0002943100000000, -0.0002689000000000 ] - [ -0.0001239400000000, -0.0004785400000000, -0.0003324600000000 ] - [ 0.0005033400000000, -0.0010989100000000, -0.0002096800000000 ] - [ 0.0001674200000000, -0.0000699300000000, -0.0002932300000000 ] - [ 0.0003687400000000, 0.0002885500000000, -0.0003019100000000 ] - [ 0.0001441200000000, 0.0001851000000000, -0.0003620300000000 ] - [ -0.0000369300000000, 0.0000829600000000, -0.0002361200000000 ] - [ 0.0002984500000000, 0.0002134900000000, -0.0002557500000000 ] - [ -0.0000775300000000, -0.0001942400000000, -0.0002916600000000 ] - [ 0.0211988300000000, -0.0131071400000000, -0.0055723800000000 ] - [ -0.0024943700000000, -0.0002559400000000, 0.0008833400000000 ] - [ -0.0008364700000000, 0.0006401600000000, -0.0005520800000000 ] - [ 0.0003160000000000, 0.0008668800000000, -0.0000404600000000 ] - [ -0.0001674900000000, 0.0003851600000000, -0.0003461700000000 ] - [ -0.0024276700000000, -0.0023104200000000, 0.0001331900000000 ] - [ 0.0000805500000000, -0.0007827900000000, -0.0006066700000000 ] - [ -0.0006120000000000, -0.0002791700000000, 0.0001852300000000 ] - [ -0.0000452500000000, 0.0011979000000000, -0.0002754100000000 ] - [ 0.0007300800000000, 0.0003763000000000, -0.0006195900000000 ] - [ 0.0000788600000000, -0.0006753900000000, -0.0000264300000000 ] - [ 0.0009232300000000, 0.0025909500000000, 0.0010639300000000 ] - [ 0.0127487100000000, -0.0093279400000000, 0.0062940000000000 ] - [ -0.0010252300000000, 0.0015762100000000, 0.0004647500000000 ] - [ -0.0003803200000000, 0.0019389800000000, 0.0002606300000000 ] - [ -0.0001730400000000, 0.0013341400000000, 0.0005546400000000 ] - [ 0.0036094800000000, 0.0011889800000000, -0.0002742800000000 ] - [ -0.0014535600000000, -0.0010994400000000, 0.0003685800000000 ] - [ -0.0004293200000000, 0.0005219400000000, 0.0004025100000000 ] - [ 0.0000063800000000, -0.0005928700000000, 0.0004285300000000 ] - [ 0.0016619500000000, 0.0004068000000000, 0.0003976200000000 ] - [ -0.0350099200000000, 0.0395862900000000, 0.0042567500000000 ] - [ 0.0003812100000000, -0.0008917200000000, 0.0003561600000000 ] - [ -0.0004207000000000, 0.0001764000000000, 0.0004171000000000 ] - [ -0.0001940000000000, -0.0009801200000000, -0.0004515700000000 ] - [ 0.0001808600000000, -0.0037944100000000, 0.0007549900000000 ] - [ 0.0010780800000000, -0.0006301200000000, 0.0004769800000000 ] - [ -0.0119933900000000, -0.0086452000000000, 0.0031255200000000 ] - [ -0.0015387300000000, 0.0052207400000000, -0.0013998100000000 ] - [ 0.0004548000000000, -0.0004585200000000, 0.0000242600000000 ] - [ 0.0001224500000000, -0.0004894700000000, 0.0001262500000000 ] - [ 0.0001136200000000, -0.0002151300000000, 0.0002096100000000 ] - [ 0.0006322700000000, -0.0008497800000000, -0.0002099100000000 ] - [ 0.0008664700000000, -0.0008488800000000, -0.0000173300000000 ] - [ 0.0027024600000000, -0.0010650100000000, 0.0000807000000000 ] - [ 0.0010012300000000, 0.0002674600000000, 0.0002255200000000 ] - [ 0.0007553600000000, -0.0007846400000000, 0.0005751000000000 ] - [ 0.0003501900000000, -0.0003523200000000, 0.0001844600000000 ] - [ -0.0005183100000000, -0.0000556800000000, 0.0002727300000000 ] - [ 0.0003655500000000, -0.0005857500000000, -0.0001010300000000 ] - [ 0.0004424800000000, 0.0002448800000000, -0.0005236200000000 ] - [ -0.0000599600000000, -0.0010955000000000, 0.0003151500000000 ] - [ 0.0005432700000000, 0.0001545100000000, -0.0004235800000000 ] - [ 0.0003052300000000, -0.0001707100000000, 0.0004100700000000 ] - [ 0.0001320300000000, -0.0000639100000000, -0.0002784600000000 ] - [ 0.0000636500000000, 0.0002455400000000, -0.0003509100000000 ] - [ 0.0076032400000000, 0.0037749700000000, -0.0003840100000000 ] - [ 0.0008429100000000, 0.0005013000000000, 0.0001395600000000 ] - [ -0.0000518400000000, 0.0003239600000000, 0.0003235000000000 ] - [ 0.0008725000000000, 0.0002333600000000, 0.0004258800000000 ] - [ 0.0014864100000000, 0.0006498100000000, 0.0003872300000000 ] - [ 0.0041309900000000, -0.0004579900000000, 0.0000589400000000 ] - [ -0.0002585400000000, 0.0005021100000000, 0.0003248300000000 ] - [ 0.0000414400000000, -0.0005325200000000, 0.0001550300000000 ] - [ -0.0000703500000000, 0.0002450100000000, 0.0001686000000000 ] - [ -0.0013122200000000, 0.0004034200000000, 0.0008349500000000 ] - [ -0.0004797900000000, -0.0042855400000000, -0.0013938700000000 ] - [ 0.0001573600000000, -0.0002556400000000, 0.0001632800000000 ] - [ -0.0004220600000000, -0.0002667100000000, 0.0000543000000000 ] - [ -0.0001055800000000, -0.0006834400000000, 0.0001412400000000 ] - [ 0.0000371200000000, -0.0002197900000000, -0.0001864600000000 ] - [ 0.0001429700000000, 0.0003544400000000, -0.0001519200000000 ] - [ -0.0000642900000000, -0.0003811900000000, 0.0002067200000000 ] - [ -0.0006708500000000, -0.0004157600000000, 0.0000150300000000 ] - [ -0.0002281800000000, 0.0002285700000000, 0.0000696100000000 ] - [ -0.0005861000000000, -0.0003458500000000, -0.0001456100000000 ] - [ -0.0003813200000000, -0.0002049500000000, -0.0000186100000000 ] - [ -0.0005587500000000, -0.0006668000000000, 0.0005617500000000 ] - [ -0.0001320600000000, 0.0013641100000000, -0.0000303000000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001738000000000, 0.0001975500000000, -0.0002955200000000 ] - [ 0.0007323900000000, -0.0001557900000000, -0.0002544000000000 ] - [ -0.0006606900000000, 0.0051958700000000, 0.0030694100000000 ] - [ 0.0018460300000000, 0.0054435200000000, 0.0090634500000000 ] - [ 0.0000743500000000, 0.0001089400000000, -0.0002498000000000 ] - [ -0.0000533100000000, -0.0000666600000000, -0.0003790500000000 ] - [ -0.0000969600000000, -0.0000778100000000, -0.0002897200000000 ] - [ 0.0000252100000000, 0.0001998600000000, -0.0005178300000000 ] - [ -0.0000846900000000, -0.0001525300000000, -0.0002540100000000 ] - [ -0.0002201700000000, 0.0001237200000000, -0.0002657300000000 ] - [ 0.0006440500000000, -0.0006681400000000, -0.0002635900000000 ] - [ 0.0007692300000000, 0.0006737600000000, -0.0007037100000000 ] - [ -0.0000559000000000, 0.0000822500000000, -0.0003606700000000 ] - [ 0.0001918300000000, 0.0001967500000000, -0.0002836600000000 ] - [ 0.0000622500000000, -0.0000623100000000, -0.0003827000000000 ] - [ -0.0000567600000000, 0.0000878900000000, -0.0002789600000000 ] - [ 0.0001941400000000, 0.0001125500000000, -0.0002571100000000 ] - [ 0.0000409000000000, -0.0001547300000000, -0.0003189200000000 ] - [ -0.0302259800000000, -0.0141495800000000, 0.0338158200000000 ] - [ -0.0004478700000000, -0.0004744200000000, -0.0007072900000000 ] - [ -0.0001057100000000, 0.0001300300000000, -0.0003899100000000 ] - [ -0.0002325500000000, 0.0002438200000000, 0.0002048400000000 ] - [ -0.0000388100000000, 0.0001630100000000, -0.0003988900000000 ] - [ -0.0013673400000000, -0.0018121900000000, -0.0000800100000000 ] - [ 0.0005159500000000, -0.0000699400000000, -0.0006132100000000 ] - [ -0.0001307500000000, -0.0000361500000000, 0.0001931600000000 ] - [ 0.0000459300000000, 0.0004828400000000, -0.0002692700000000 ] - [ 0.0001114500000000, 0.0001117200000000, -0.0004119900000000 ] - [ 0.0003992100000000, -0.0007279000000000, -0.0012177500000000 ] - [ -0.0003990300000000, -0.0009524200000000, 0.0025280300000000 ] - [ 0.0028839300000000, -0.0029143300000000, 0.0039366800000000 ] - [ -0.0001606600000000, 0.0005224500000000, 0.0007993600000000 ] - [ -0.0003537500000000, 0.0001313800000000, 0.0005735800000000 ] - [ -0.0000709800000000, 0.0005360900000000, 0.0005643900000000 ] - [ 0.0005894100000000, 0.0002366100000000, 0.0003176600000000 ] - [ -0.0003890500000000, -0.0005395700000000, 0.0004890100000000 ] - [ -0.0000113700000000, 0.0003857000000000, 0.0004636100000000 ] - [ -0.0000933200000000, -0.0003509100000000, 0.0006361900000000 ] - [ 0.0004900000000000, 0.0002079400000000, 0.0006922400000000 ] - [ 0.0342728300000000, 0.0151442500000000, -0.0636226000000000 ] - [ -0.0005321400000000, 0.0006663300000000, -0.0000890400000000 ] - [ -0.0000967500000000, -0.0000110200000000, 0.0008305000000000 ] - [ 0.0000116600000000, -0.0001840100000000, -0.0004758400000000 ] - [ -0.0002734800000000, 0.0012736100000000, -0.0004571000000000 ] - [ -0.0001926600000000, -0.0000027400000000, 0.0002379600000000 ] - [ -0.0015601400000000, -0.0009675400000000, -0.0023194700000000 ] - [ -0.0124971800000000, -0.0031418900000000, 0.0162195900000000 ] - [ 0.0001531900000000, -0.0001569800000000, -0.0001111900000000 ] - [ -0.0000430200000000, -0.0002385100000000, 0.0000733000000000 ] - [ 0.0004559500000000, 0.0001421700000000, 0.0002043100000000 ] - [ 0.0001442200000000, -0.0001323400000000, -0.0001409300000000 ] - [ 0.0004540800000000, -0.0004624200000000, 0.0001597400000000 ] - [ 0.0010903000000000, -0.0001053100000000, 0.0008603900000000 ] - [ 0.0002021600000000, 0.0000215100000000, 0.0003910100000000 ] - [ 0.0002389800000000, -0.0002207800000000, 0.0004473200000000 ] - [ 0.0001747700000000, -0.0001127600000000, 0.0000843700000000 ] - [ -0.0002586400000000, 0.0000148400000000, 0.0001297300000000 ] - [ -0.0000052700000000, -0.0002143000000000, -0.0000012000000000 ] - [ 0.0001477200000000, 0.0000635200000000, -0.0005395400000000 ] - [ 0.0000416000000000, -0.0006352800000000, 0.0002432600000000 ] - [ 0.0001546100000000, 0.0000961300000000, -0.0002833100000000 ] - [ 0.0000741500000000, 0.0000108400000000, 0.0004466000000000 ] - [ 0.0000701100000000, 0.0000750900000000, -0.0001784700000000 ] - [ -0.0000285700000000, -0.0000362000000000, -0.0001952200000000 ] - [ 0.0018280000000000, -0.0006448300000000, -0.0014147600000000 ] - [ 0.0004770000000000, 0.0003024200000000, 0.0001786600000000 ] - [ -0.0003066600000000, -0.0000579200000000, 0.0001575500000000 ] - [ 0.0000025800000000, 0.0003488000000000, 0.0001489500000000 ] - [ 0.0007849200000000, 0.0005341100000000, 0.0001970000000000 ] - [ 0.0025152300000000, -0.0001425500000000, 0.0002283800000000 ] - [ -0.0001842100000000, 0.0001447200000000, 0.0004125000000000 ] - [ 0.0000266000000000, -0.0002202300000000, 0.0000728100000000 ] - [ -0.0003193200000000, 0.0002040900000000, 0.0001639400000000 ] - [ -0.0004210200000000, -0.0000965000000000, 0.0002073700000000 ] - [ -0.0002266100000000, -0.0025942000000000, -0.0015533400000000 ] - [ 0.0000091300000000, -0.0003903100000000, 0.0002099200000000 ] - [ -0.0001720300000000, -0.0001510700000000, -0.0000965500000000 ] - [ -0.0000536000000000, -0.0002349400000000, 0.0002635800000000 ] - [ 0.0000072000000000, 0.0000178300000000, -0.0001749700000000 ] - [ -0.0003051200000000, -0.0002734500000000, -0.0002398000000000 ] - [ -0.0001043700000000, -0.0001234000000000, 0.0000850500000000 ] - [ 0.0002654200000000, 0.0003229900000000, -0.0000454900000000 ] - [ -0.0000188900000000, 0.0003882500000000, 0.0001475600000000 ] - [ -0.0001266000000000, -0.0001814900000000, -0.0000372300000000 ] - [ -0.0001180000000000, -0.0000224100000000, -0.0000005100000000 ] - [ -0.0001694300000000, -0.0002642000000000, 0.0004297700000000 ] - [ 0.0002244600000000, 0.0000392200000000, 0.0008416800000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000914800000000, -0.0000006900000000, -0.0002184900000000 ] - [ -0.0004523100000000, 0.0003314400000000, -0.0003617700000000 ] - [ 0.0006983300000000, -0.0057156100000000, -0.0036760800000000 ] - [ -0.0019785500000000, -0.0050926300000000, -0.0095081000000000 ] - [ 0.0002273900000000, 0.0000537600000000, -0.0003546400000000 ] - [ 0.0000331100000000, -0.0002147000000000, -0.0003435900000000 ] - [ -0.0001674600000000, 0.0002484900000000, -0.0003101800000000 ] - [ 0.0002090700000000, -0.0000414500000000, -0.0002279800000000 ] - [ 0.0000956100000000, -0.0001885000000000, -0.0003549700000000 ] - [ -0.0000823300000000, 0.0000068200000000, -0.0002459800000000 ] - [ -0.0003787000000000, 0.0007973500000000, -0.0004710400000000 ] - [ -0.0007945400000000, -0.0010143100000000, 0.0002011200000000 ] - [ -0.0001673500000000, 0.0000711900000000, -0.0003737900000000 ] - [ 0.0000879200000000, 0.0000045000000000, -0.0002398000000000 ] - [ -0.0000455800000000, -0.0002300100000000, -0.0003594400000000 ] - [ -0.0002228500000000, 0.0000544600000000, -0.0003189100000000 ] - [ 0.0001288000000000, 0.0000362300000000, -0.0002570300000000 ] - [ -0.0000502600000000, -0.0001761500000000, -0.0002689500000000 ] - [ 0.0293791900000000, 0.0140053200000000, -0.0344932200000000 ] - [ 0.0002282500000000, 0.0003318600000000, -0.0000870300000000 ] - [ 0.0003252200000000, -0.0002567200000000, -0.0003699300000000 ] - [ 0.0002327700000000, -0.0002416200000000, 0.0002422200000000 ] - [ 0.0000445400000000, 0.0000981400000000, -0.0003972700000000 ] - [ 0.0011505700000000, 0.0016818100000000, -0.0007306900000000 ] - [ -0.0002842700000000, -0.0000595900000000, -0.0001829300000000 ] - [ 0.0001235600000000, 0.0000405900000000, 0.0002625400000000 ] - [ -0.0000423100000000, -0.0002343400000000, -0.0005394500000000 ] - [ -0.0003348500000000, -0.0002441800000000, -0.0003460800000000 ] - [ -0.0002002000000000, 0.0006029500000000, 0.0004017600000000 ] - [ 0.0004046900000000, 0.0009544300000000, -0.0020324300000000 ] - [ -0.0029378400000000, 0.0034634200000000, -0.0027858700000000 ] - [ 0.0005851900000000, -0.0007670400000000, 0.0003698200000000 ] - [ -0.0000698300000000, -0.0003758700000000, 0.0005031700000000 ] - [ 0.0000704500000000, -0.0000465900000000, 0.0005175200000000 ] - [ -0.0001688900000000, -0.0004847000000000, 0.0007639200000000 ] - [ -0.0000293900000000, 0.0002992000000000, 0.0005303000000000 ] - [ 0.0000093200000000, 0.0000983700000000, 0.0005589000000000 ] - [ 0.0005121400000000, 0.0001061900000000, 0.0003845700000000 ] - [ -0.0009121500000000, -0.0004537800000000, 0.0004773700000000 ] - [ -0.0331982600000000, -0.0149456500000000, 0.0634051200000000 ] - [ -0.0002569000000000, -0.0002128900000000, 0.0005142500000000 ] - [ -0.0000682600000000, -0.0000959100000000, -0.0007502000000000 ] - [ -0.0000134000000000, 0.0001885000000000, -0.0006082600000000 ] - [ 0.0002682400000000, -0.0021594400000000, 0.0008890000000000 ] - [ 0.0000039600000000, -0.0001322300000000, -0.0005556900000000 ] - [ 0.0015872600000000, 0.0011001000000000, 0.0030817300000000 ] - [ 0.0123498000000000, 0.0033318700000000, -0.0163797000000000 ] - [ 0.0000476200000000, 0.0000411200000000, -0.0002068100000000 ] - [ -0.0001439000000000, 0.0001454500000000, 0.0000344900000000 ] - [ 0.0002830000000000, 0.0002947300000000, 0.0002119700000000 ] - [ -0.0001409700000000, 0.0003353100000000, 0.0002678800000000 ] - [ -0.0002806400000000, 0.0003505300000000, -0.0000240100000000 ] - [ -0.0011004900000000, 0.0003103000000000, -0.0007204000000000 ] - [ -0.0002945100000000, -0.0000711100000000, 0.0003966500000000 ] - [ -0.0001496700000000, 0.0001701300000000, 0.0003492200000000 ] - [ 0.0000065500000000, 0.0000174800000000, 0.0000508300000000 ] - [ -0.0005074700000000, 0.0004269300000000, 0.0002921700000000 ] - [ -0.0001699500000000, 0.0001108100000000, 0.0001279300000000 ] - [ -0.0001488900000000, -0.0000627300000000, -0.0005530700000000 ] - [ -0.0000515200000000, -0.0002244200000000, 0.0001734000000000 ] - [ -0.0003328800000000, -0.0002266200000000, -0.0000389900000000 ] - [ -0.0000757600000000, 0.0000969300000000, 0.0003398200000000 ] - [ -0.0000482900000000, 0.0001557200000000, -0.0001374800000000 ] - [ 0.0002153800000000, -0.0000720400000000, -0.0001172500000000 ] - [ -0.0019827900000000, 0.0005634700000000, 0.0015163400000000 ] - [ 0.0002678300000000, 0.0001386600000000, 0.0002473500000000 ] - [ 0.0003126500000000, 0.0002646700000000, -0.0000256800000000 ] - [ 0.0001696200000000, -0.0004555800000000, -0.0000345000000000 ] - [ -0.0007983700000000, -0.0003263600000000, -0.0000877000000000 ] - [ -0.0025882900000000, 0.0001028300000000, 0.0005629800000000 ] - [ 0.0002740600000000, -0.0001963500000000, 0.0003767600000000 ] - [ 0.0001541300000000, 0.0001235800000000, 0.0000396200000000 ] - [ -0.0004468100000000, 0.0002384300000000, 0.0002655200000000 ] - [ 0.0002455800000000, -0.0000133400000000, -0.0000774200000000 ] - [ 0.0002259700000000, 0.0026000300000000, 0.0004400700000000 ] - [ -0.0000183400000000, -0.0004747700000000, 0.0002160400000000 ] - [ -0.0000258900000000, 0.0000102400000000, -0.0002272000000000 ] - [ 0.0000515000000000, 0.0003179800000000, 0.0005288900000000 ] - [ 0.0000161100000000, 0.0002022100000000, -0.0001483300000000 ] - [ 0.0004691900000000, 0.0001558500000000, -0.0000736800000000 ] - [ -0.0000836800000000, 0.0000314000000000, 0.0000463300000000 ] - [ 0.0004939700000000, 0.0001273000000000, 0.0004619400000000 ] - [ 0.0000219700000000, -0.0001847100000000, -0.0000354800000000 ] - [ 0.0002972600000000, 0.0000761400000000, 0.0001685400000000 ] - [ 0.0001064100000000, 0.0002276700000000, 0.0001281300000000 ] - [ 0.0000764500000000, 0.0002150200000000, 0.0003669800000000 ] - [ -0.0001535500000000, -0.0000652800000000, -0.0000557200000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004379400000000, 0.0009677800000000, -0.0004460100000000 ] - [ 0.0000336300000000, 0.0004084100000000, -0.0003462600000000 ] - [ -0.0002120600000000, 0.0001694600000000, -0.0001857400000000 ] - [ -0.0007008200000000, 0.0006804400000000, -0.0005341500000000 ] - [ 0.0002985600000000, 0.0003595700000000, -0.0002977300000000 ] - [ 0.0011419000000000, 0.0022550400000000, -0.0000271300000000 ] - [ -0.0000539400000000, -0.0002122100000000, -0.0002772400000000 ] - [ 0.0019283200000000, 0.0010524900000000, -0.0007533000000000 ] - [ -0.0003585900000000, -0.0003624400000000, -0.0002807800000000 ] - [ -0.0011154100000000, -0.0000485000000000, -0.0004522200000000 ] - [ 0.0011067700000000, -0.0003273100000000, -0.0005494200000000 ] - [ 0.0001797200000000, -0.0000217100000000, -0.0002312900000000 ] - [ -0.0016194000000000, 0.0008674300000000, -0.0008299900000000 ] - [ 0.0000130400000000, -0.0003401700000000, -0.0002419900000000 ] - [ 0.0002351500000000, -0.0013313300000000, -0.0006698200000000 ] - [ 0.0000008900000000, -0.0000334700000000, -0.0003029400000000 ] - [ -0.0004725000000000, 0.0001400200000000, -0.0001437700000000 ] - [ -0.0003901300000000, -0.0001750400000000, -0.0003441600000000 ] - [ 0.0003866500000000, 0.0010761700000000, 0.0001030100000000 ] - [ -0.0000286600000000, 0.0006444700000000, -0.0003600500000000 ] - [ -0.0017983200000000, 0.0014254800000000, -0.0018373100000000 ] - [ -0.0005569600000000, 0.0002638700000000, 0.0002209600000000 ] - [ -0.0007450000000000, -0.0001366800000000, -0.0003649700000000 ] - [ -0.0012320700000000, -0.0006928100000000, -0.0010131000000000 ] - [ 0.0005175200000000, -0.0004451600000000, -0.0004645100000000 ] - [ -0.0006420000000000, 0.0000514300000000, 0.0002366400000000 ] - [ 0.0001066500000000, -0.0001506100000000, -0.0004979200000000 ] - [ -0.0012081000000000, -0.0013536900000000, 0.0004205700000000 ] - [ -0.0011651700000000, 0.0006985600000000, -0.0001651100000000 ] - [ 0.0824473100000000, -0.0360223900000000, -0.0250254400000000 ] - [ 0.0017199500000000, 0.0023806100000000, 0.0017837500000000 ] - [ 0.0048130200000000, -0.0011637800000000, 0.0021076000000000 ] - [ -0.0007856100000000, 0.0011031300000000, 0.0006362300000000 ] - [ -0.0015624600000000, 0.0002418500000000, 0.0005906400000000 ] - [ 0.0000326800000000, -0.0002786500000000, 0.0004207300000000 ] - [ -0.0009536800000000, -0.0007674500000000, 0.0005333200000000 ] - [ 0.0001762200000000, 0.0004045700000000, 0.0004685600000000 ] - [ -0.0008388700000000, 0.0004793300000000, 0.0005501600000000 ] - [ -0.0013344500000000, -0.0023664600000000, 0.0031289800000000 ] - [ 0.0001438800000000, -0.0009211900000000, -0.0000738900000000 ] - [ -0.1130698000000000, 0.0476028300000000, 0.0318374400000000 ] - [ 0.0004640700000000, -0.0005106200000000, -0.0001482000000000 ] - [ 0.0004051800000000, -0.0001903800000000, -0.0005429300000000 ] - [ 0.0013423500000000, -0.0069144800000000, -0.0016966800000000 ] - [ -0.0000539400000000, -0.0004316600000000, -0.0001734200000000 ] - [ 0.0000431200000000, -0.0006270200000000, 0.0002169700000000 ] - [ -0.0001287900000000, -0.0005511000000000, -0.0004925500000000 ] - [ 0.0022303200000000, -0.0011156900000000, 0.0016454100000000 ] - [ -0.0007176000000000, 0.0000155200000000, -0.0000323400000000 ] - [ 0.0007283700000000, 0.0000877000000000, 0.0002759000000000 ] - [ 0.0019702800000000, -0.0020219900000000, 0.0014089000000000 ] - [ 0.0002228600000000, -0.0006162500000000, 0.0001144900000000 ] - [ 0.0000649000000000, -0.0004913300000000, -0.0000572800000000 ] - [ -0.0001721100000000, -0.0004134400000000, 0.0003761600000000 ] - [ 0.0018711200000000, -0.0012245200000000, 0.0009077900000000 ] - [ 0.0008167900000000, 0.0000102500000000, 0.0001310200000000 ] - [ 0.0000117400000000, 0.0000391700000000, 0.0001238900000000 ] - [ 0.0029197700000000, -0.0014314000000000, 0.0016734800000000 ] - [ 0.0004295800000000, -0.0000362100000000, -0.0005476900000000 ] - [ 0.0003345000000000, -0.0006128000000000, 0.0002532000000000 ] - [ 0.0003149600000000, 0.0006192000000000, -0.0000757300000000 ] - [ 0.0003997300000000, 0.0002371100000000, 0.0003882700000000 ] - [ 0.0004550800000000, 0.0001988000000000, -0.0001648900000000 ] - [ -0.0000002600000000, 0.0000924400000000, -0.0001021500000000 ] - [ -0.0006819300000000, -0.0009286400000000, 0.0001761000000000 ] - [ 0.0007293900000000, 0.0003915200000000, 0.0001332000000000 ] - [ -0.0001482300000000, 0.0002874300000000, 0.0001096800000000 ] - [ 0.0002601500000000, 0.0005291300000000, 0.0002970700000000 ] - [ 0.0000053500000000, 0.0006817500000000, 0.0000774800000000 ] - [ 0.0001361000000000, 0.0019778300000000, 0.0001780900000000 ] - [ -0.0002403400000000, 0.0002796700000000, 0.0004047300000000 ] - [ -0.0002949700000000, -0.0001162100000000, 0.0001813000000000 ] - [ 0.0000126600000000, 0.0000381200000000, 0.0003112200000000 ] - [ -0.0001619300000000, 0.0002022200000000, 0.0000957000000000 ] - [ 0.0013476000000000, -0.0031274900000000, -0.0087763300000000 ] - [ 0.0000715100000000, -0.0004661600000000, 0.0002205000000000 ] - [ 0.0007612800000000, 0.0006850200000000, -0.0006138000000000 ] - [ -0.0014055300000000, 0.0001389400000000, 0.0000898000000000 ] - [ -0.0003705200000000, 0.0001866300000000, -0.0001014500000000 ] - [ 0.0006525100000000, -0.0004603500000000, -0.0000862500000000 ] - [ 0.0006029900000000, 0.0000957600000000, -0.0000395200000000 ] - [ 0.0166000800000000, -0.0018531300000000, -0.0026994900000000 ] - [ 0.0005827900000000, -0.0002635400000000, -0.0001012600000000 ] - [ 0.0014549300000000, 0.0005700600000000, -0.0003873300000000 ] - [ 0.0006098900000000, 0.0010026800000000, 0.0000342000000000 ] - [ 0.0009496300000000, 0.0005552300000000, 0.0001508800000000 ] - [ 0.0005746900000000, -0.0006396600000000, 0.0005414900000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001773400000000, -0.0007609300000000, -0.0000660000000000 ] - [ 0.0002418000000000, -0.0002290200000000, -0.0002647200000000 ] - [ 0.0002467600000000, -0.0005136500000000, -0.0003318700000000 ] - [ 0.0004560900000000, -0.0005686200000000, -0.0002017400000000 ] - [ -0.0000008400000000, -0.0001990600000000, -0.0003067800000000 ] - [ -0.0011819200000000, -0.0025336100000000, -0.0006946600000000 ] - [ -0.0002026000000000, 0.0003835500000000, -0.0003226600000000 ] - [ -0.0018493600000000, -0.0009994800000000, 0.0000496800000000 ] - [ 0.0003716300000000, 0.0000244100000000, -0.0003280900000000 ] - [ 0.0008065900000000, 0.0001695500000000, -0.0000588400000000 ] - [ -0.0008383100000000, 0.0004623800000000, -0.0001920500000000 ] - [ -0.0002168600000000, -0.0003122300000000, -0.0002691100000000 ] - [ 0.0013935500000000, -0.0007063400000000, 0.0000897100000000 ] - [ 0.0002595500000000, 0.0005386900000000, -0.0002813600000000 ] - [ -0.0002034000000000, 0.0010337900000000, -0.0000750000000000 ] - [ -0.0002743600000000, 0.0001720700000000, -0.0002953200000000 ] - [ 0.0007880200000000, 0.0000032500000000, -0.0003695600000000 ] - [ 0.0003733500000000, -0.0001517800000000, -0.0002442700000000 ] - [ -0.0003805900000000, -0.0008082900000000, -0.0008552000000000 ] - [ -0.0002032400000000, -0.0007764700000000, -0.0004311300000000 ] - [ 0.0020100300000000, -0.0015502600000000, 0.0010433300000000 ] - [ 0.0005507800000000, -0.0002610500000000, 0.0002301300000000 ] - [ 0.0007442300000000, 0.0003994400000000, -0.0004268200000000 ] - [ 0.0010056400000000, 0.0005581400000000, 0.0002084700000000 ] - [ -0.0002809500000000, 0.0003095300000000, -0.0003280400000000 ] - [ 0.0006304600000000, -0.0000401000000000, 0.0002273800000000 ] - [ -0.0001032000000000, 0.0004241400000000, -0.0003150900000000 ] - [ 0.0009744100000000, 0.0012069600000000, -0.0011692900000000 ] - [ 0.0013743300000000, -0.0008178400000000, -0.0006358900000000 ] - [ -0.0790979200000000, 0.0336413800000000, 0.0239583900000000 ] - [ -0.0017147400000000, -0.0018729200000000, -0.0005876500000000 ] - [ -0.0044219600000000, 0.0009003400000000, -0.0009722200000000 ] - [ 0.0003513000000000, -0.0013391800000000, 0.0004438300000000 ] - [ 0.0015491400000000, 0.0002504100000000, 0.0004932700000000 ] - [ 0.0003949700000000, 0.0000309400000000, 0.0006585700000000 ] - [ 0.0005324100000000, 0.0005256600000000, 0.0004860200000000 ] - [ -0.0001761800000000, 0.0000896500000000, 0.0005550400000000 ] - [ 0.0012526300000000, -0.0007171300000000, 0.0004710700000000 ] - [ 0.0009105700000000, 0.0021031400000000, -0.0019236600000000 ] - [ 0.0000244600000000, 0.0008122500000000, 0.0002076400000000 ] - [ 0.1087880900000000, -0.0444998700000000, -0.0296855600000000 ] - [ -0.0006349500000000, 0.0004129000000000, 0.0002604800000000 ] - [ -0.0004034100000000, 0.0001901000000000, -0.0005507900000000 ] - [ -0.0013330200000000, 0.0059246900000000, 0.0020685300000000 ] - [ -0.0001283400000000, 0.0002976200000000, -0.0001563300000000 ] - [ -0.0000453200000000, 0.0007259900000000, 0.0005819400000000 ] - [ 0.0001511100000000, 0.0007791000000000, 0.0001529000000000 ] - [ -0.0020388100000000, 0.0009963500000000, -0.0019513900000000 ] - [ 0.0005380600000000, -0.0001171900000000, 0.0001469300000000 ] - [ 0.0000140100000000, 0.0003492100000000, 0.0001367900000000 ] - [ -0.0019742100000000, 0.0022338200000000, -0.0012867100000000 ] - [ -0.0000495200000000, 0.0005109300000000, 0.0000262800000000 ] - [ -0.0000697700000000, 0.0006865700000000, 0.0001947500000000 ] - [ 0.0000805300000000, 0.0003594300000000, 0.0004157500000000 ] - [ -0.0017675900000000, 0.0011677500000000, -0.0000963500000000 ] - [ -0.0006408200000000, -0.0001082500000000, 0.0000095200000000 ] - [ -0.0007751000000000, 0.0004013800000000, 0.0002937100000000 ] - [ -0.0031238000000000, 0.0013508100000000, -0.0015638700000000 ] - [ -0.0004302200000000, 0.0000337900000000, -0.0005560400000000 ] - [ -0.0003416100000000, -0.0002469700000000, 0.0001599700000000 ] - [ -0.0004902100000000, -0.0007450800000000, -0.0002641700000000 ] - [ -0.0003994900000000, -0.0001298300000000, 0.0004026100000000 ] - [ -0.0004303300000000, 0.0000259300000000, -0.0001659100000000 ] - [ 0.0001801700000000, -0.0001966400000000, -0.0002245900000000 ] - [ 0.0005049300000000, 0.0008251100000000, -0.0000461200000000 ] - [ 0.0000147900000000, 0.0000481200000000, 0.0002879900000000 ] - [ 0.0001431400000000, -0.0000877800000000, 0.0000288400000000 ] - [ -0.0000893200000000, -0.0006241600000000, -0.0001780400000000 ] - [ -0.0000113200000000, -0.0004782400000000, 0.0000380000000000 ] - [ -0.0002017000000000, -0.0020031900000000, 0.0006220100000000 ] - [ 0.0003257300000000, -0.0003296900000000, 0.0003888200000000 ] - [ 0.0004586900000000, 0.0000108500000000, -0.0000604700000000 ] - [ -0.0007739600000000, 0.0004001600000000, 0.0001144200000000 ] - [ -0.0000142300000000, -0.0002978600000000, 0.0000422400000000 ] - [ -0.0013326100000000, 0.0030858600000000, 0.0075673000000000 ] - [ -0.0000808300000000, -0.0004027800000000, 0.0002000800000000 ] - [ -0.0009466000000000, -0.0008149300000000, 0.0002734100000000 ] - [ 0.0013878300000000, -0.0000749300000000, 0.0007077000000000 ] - [ 0.0003895900000000, 0.0000166300000000, -0.0002366100000000 ] - [ -0.0004725600000000, 0.0003558800000000, -0.0002461500000000 ] - [ -0.0007750200000000, -0.0001895800000000, 0.0001755700000000 ] - [ -0.0154660700000000, 0.0022749800000000, 0.0030644300000000 ] - [ -0.0005839100000000, 0.0004583600000000, 0.0002147700000000 ] - [ -0.0012729600000000, -0.0006583700000000, 0.0005181700000000 ] - [ -0.0006107200000000, -0.0007971900000000, 0.0000960200000000 ] - [ -0.0010363800000000, -0.0006004700000000, 0.0006483500000000 ] - [ -0.0005055900000000, 0.0005989500000000, 0.0002553500000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000178900000000, 0.0003321400000000, -0.0001457700000000 ] - [ 0.0001374200000000, 0.0000825000000000, -0.0002924100000000 ] - [ -0.0000057800000000, -0.0001068700000000, -0.0002353100000000 ] - [ -0.0002862700000000, 0.0000812100000000, -0.0005014800000000 ] - [ 0.0002280200000000, 0.0000230500000000, -0.0003124600000000 ] - [ 0.0006601700000000, -0.0004055200000000, -0.0010922600000000 ] - [ -0.0001293500000000, 0.0001528300000000, -0.0002890500000000 ] - [ 0.0006812800000000, -0.0003689600000000, -0.0010922600000000 ] - [ 0.0000940500000000, -0.0002089900000000, -0.0003124600000000 ] - [ -0.0002965800000000, -0.0001505700000000, -0.0001457700000000 ] - [ 0.0001993400000000, 0.0003878300000000, -0.0004465400000000 ] - [ -0.0000237400000000, -0.0001222900000000, -0.0002615500000000 ] - [ -0.0002134700000000, 0.0002073100000000, -0.0005014800000000 ] - [ 0.0000940300000000, 0.0000817000000000, -0.0002615500000000 ] - [ -0.0002362000000000, -0.0003665500000000, -0.0004465400000000 ] - [ -0.0001970300000000, 0.0000356100000000, -0.0002890500000000 ] - [ 0.0000896600000000, 0.0000584400000000, -0.0002353100000000 ] - [ -0.0000027400000000, -0.0001602600000000, -0.0002924100000000 ] - [ 0.0001299400000000, 0.0002959600000000, -0.0002640900000000 ] - [ -0.0000576900000000, -0.0000038600000000, -0.0003421400000000 ] - [ 0.0014794200000000, -0.0008541400000000, -0.0036235100000000 ] - [ -0.0001342800000000, 0.0000775200000000, 0.0002211700000000 ] - [ -0.0000255100000000, 0.0000518900000000, -0.0003421400000000 ] - [ 0.0002776700000000, 0.0000973100000000, 0.0002688700000000 ] - [ 0.0000708300000000, -0.0000408900000000, -0.0004298700000000 ] - [ 0.0001245700000000, -0.0000719200000000, 0.0002495000000000 ] - [ 0.0000545600000000, -0.0002891200000000, 0.0002688700000000 ] - [ -0.0001913400000000, -0.0002605100000000, -0.0002640900000000 ] - [ 0.0002214700000000, -0.0001278600000000, -0.0001390100000000 ] - [ -0.0296250600000000, 0.0171040400000000, 0.0330517900000000 ] - [ -0.0001448100000000, -0.0013186400000000, 0.0021422100000000 ] - [ 0.0026921600000000, -0.0015543200000000, 0.0199277100000000 ] - [ -0.0002156600000000, 0.0001613300000000, 0.0005597000000000 ] - [ -0.0002475500000000, 0.0001061000000000, 0.0005597000000000 ] - [ 0.0001142900000000, -0.0000659900000000, 0.0005315200000000 ] - [ -0.0000674100000000, -0.0000669900000000, 0.0004381400000000 ] - [ 0.0000243100000000, 0.0000918700000000, 0.0004381400000000 ] - [ 0.0003504900000000, -0.0002023500000000, 0.0005176500000000 ] - [ 0.0010695700000000, 0.0007847300000000, 0.0021422100000000 ] - [ 0.0000795100000000, -0.0002142000000000, -0.0002277000000000 ] - [ 0.0302636000000000, -0.0174727000000000, -0.0566565100000000 ] - [ -0.0001942200000000, 0.0001446700000000, 0.0000964700000000 ] - [ 0.0000490500000000, -0.0000283200000000, -0.0005553900000000 ] - [ 0.0009683000000000, -0.0031709100000000, -0.0038249500000000 ] - [ -0.0001195100000000, -0.0000664100000000, -0.0001562300000000 ] - [ -0.0000114900000000, -0.0000678700000000, 0.0004024700000000 ] - [ 0.0000236300000000, 0.0000146100000000, -0.0002312000000000 ] - [ 0.0007706000000000, -0.0004449100000000, 0.0033697100000000 ] - [ -0.0001046000000000, -0.0000358900000000, 0.0000573000000000 ] - [ 0.0004499200000000, 0.0001650900000000, 0.0002448000000000 ] - [ -0.0005271800000000, 0.0004128000000000, -0.0005999700000000 ] - [ 0.0000375500000000, -0.0000968400000000, 0.0000239000000000 ] - [ -0.0000306800000000, 0.0000299400000000, 0.0000386300000000 ] - [ -0.0001192300000000, -0.0000465100000000, 0.0004060800000000 ] - [ 0.0006780400000000, -0.0003914700000000, 0.0015150400000000 ] - [ 0.0001026400000000, 0.0000159000000000, 0.0000239000000000 ] - [ -0.0002890800000000, 0.0001669000000000, 0.0001897800000000 ] - [ -0.0006210900000000, 0.0002501500000000, -0.0005999700000000 ] - [ -0.0000909800000000, 0.0000525300000000, -0.0005768900000000 ] - [ 0.0000819900000000, -0.0004721800000000, 0.0002448000000000 ] - [ -0.0004573100000000, -0.0003110800000000, -0.0001635400000000 ] - [ -0.0000193400000000, 0.0001265100000000, 0.0004060800000000 ] - [ -0.0000022500000000, 0.0001367000000000, -0.0001562300000000 ] - [ 0.0001140200000000, -0.0000658300000000, -0.0001622500000000 ] - [ 0.0000650500000000, 0.0000934000000000, -0.0001826500000000 ] - [ 0.0003056100000000, 0.0002083600000000, 0.0002501000000000 ] - [ 0.0000277900000000, 0.0000558600000000, 0.0000697700000000 ] - [ 0.0001438500000000, 0.0000194300000000, -0.0000187400000000 ] - [ -0.0000212200000000, 0.0001085400000000, 0.0000573000000000 ] - [ -0.0006494500000000, -0.0001649700000000, 0.0009442300000000 ] - [ 0.0000778500000000, -0.0000449500000000, 0.0004095200000000 ] - [ 0.0000551000000000, -0.0001342900000000, -0.0000187400000000 ] - [ -0.0004715200000000, 0.0002722300000000, 0.0001924500000000 ] - [ -0.0000344800000000, -0.0000519900000000, 0.0000697700000000 ] - [ -0.0103885100000000, 0.0059978100000000, 0.0096011100000000 ] - [ -0.0000276400000000, -0.0003688500000000, 0.0002501000000000 ] - [ -0.0000008400000000, -0.0000277700000000, -0.0002312000000000 ] - [ -0.0001818600000000, 0.0006449300000000, 0.0009442300000000 ] - [ 0.0000407500000000, 0.0005515800000000, -0.0001635400000000 ] - [ 0.0000527700000000, -0.0000304700000000, -0.0002888300000000 ] - [ -0.0000412700000000, 0.0000116100000000, 0.0000386300000000 ] - [ 0.0032302400000000, 0.0007468800000000, -0.0038249500000000 ] - [ -0.0002224000000000, 0.0000958600000000, 0.0000964700000000 ] - [ 0.0002252600000000, 0.0000382400000000, -0.0002277000000000 ] - [ -0.0000483600000000, -0.0001030400000000, -0.0001826500000000 ] - [ 0.0000530300000000, 0.0000438900000000, 0.0004024700000000 ] - [ 0.0001035000000000, -0.0000597500000000, -0.0000539200000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002420400000000, -0.0001390300000000, -0.0003697900000000 ] - [ 0.0001286100000000, 0.0000945500000000, -0.0003051100000000 ] - [ 0.0000521100000000, -0.0002354600000000, -0.0002809200000000 ] - [ 0.0000530400000000, 0.0000177100000000, -0.0002286100000000 ] - [ 0.0000682000000000, 0.0001195500000000, -0.0002927000000000 ] - [ -0.0007042100000000, 0.0001029800000000, 0.0003643300000000 ] - [ -0.0001276000000000, 0.0000224700000000, -0.0003081600000000 ] - [ -0.0004412900000000, 0.0005583800000000, 0.0003643300000000 ] - [ -0.0000694400000000, -0.0001188400000000, -0.0002927000000000 ] - [ -0.0000006200000000, 0.0002791300000000, -0.0003697900000000 ] - [ 0.0000522000000000, -0.0002706700000000, -0.0002894100000000 ] - [ -0.0000243100000000, -0.0002071300000000, -0.0002492400000000 ] - [ 0.0000111800000000, -0.0000547900000000, -0.0002286100000000 ] - [ 0.0001672200000000, 0.0001246200000000, -0.0002492400000000 ] - [ 0.0002605100000000, 0.0000901300000000, -0.0002894100000000 ] - [ -0.0000832700000000, 0.0000992700000000, -0.0003081600000000 ] - [ 0.0002299700000000, 0.0000726000000000, -0.0002809200000000 ] - [ -0.0000175800000000, -0.0001586500000000, -0.0003051100000000 ] - [ -0.0001310900000000, -0.0000504300000000, -0.0004959600000000 ] - [ -0.0001630400000000, -0.0001329300000000, -0.0004529800000000 ] - [ -0.0012646400000000, 0.0007301400000000, 0.0029330600000000 ] - [ 0.0001358800000000, -0.0000784500000000, 0.0002347300000000 ] - [ 0.0000336000000000, 0.0002076700000000, -0.0004529800000000 ] - [ -0.0004722800000000, -0.0002212900000000, -0.0010697400000000 ] - [ 0.0001530600000000, -0.0000883700000000, -0.0003621900000000 ] - [ -0.0001295500000000, 0.0000748000000000, 0.0002186800000000 ] - [ -0.0000445000000000, 0.0005196500000000, -0.0010697400000000 ] - [ -0.0000218700000000, 0.0001387400000000, -0.0004959600000000 ] - [ 0.0000008400000000, -0.0000004800000000, -0.0006679400000000 ] - [ 0.0300725300000000, -0.0173623800000000, -0.0323943900000000 ] - [ 0.0001340700000000, 0.0018048500000000, -0.0009963700000000 ] - [ -0.0025138600000000, 0.0014513800000000, -0.0197677600000000 ] - [ -0.0002099300000000, -0.0004128700000000, 0.0005185800000000 ] - [ 0.0002525900000000, 0.0003882400000000, 0.0005185800000000 ] - [ 0.0003149000000000, -0.0001818100000000, 0.0005451600000000 ] - [ -0.0003529600000000, -0.0001736800000000, 0.0005810000000000 ] - [ -0.0000260700000000, 0.0003925100000000, 0.0005810000000000 ] - [ 0.0000799500000000, -0.0000461600000000, 0.0005010300000000 ] - [ -0.0014960100000000, -0.0010185400000000, -0.0009963700000000 ] - [ 0.0000914100000000, 0.0001237400000000, 0.0003667000000000 ] - [ -0.0312123600000000, 0.0180204700000000, 0.0579685700000000 ] - [ 0.0000152000000000, -0.0002435000000000, 0.0000174300000000 ] - [ -0.0000513600000000, 0.0000296500000000, -0.0005321500000000 ] - [ -0.0010309300000000, 0.0023470800000000, 0.0042498500000000 ] - [ -0.0000646300000000, -0.0000647000000000, -0.0001663600000000 ] - [ 0.0000099400000000, 0.0001801200000000, 0.0003980200000000 ] - [ 0.0000019500000000, 0.0002280200000000, -0.0000985700000000 ] - [ -0.0006171200000000, 0.0003563000000000, -0.0037177500000000 ] - [ -0.0000733000000000, -0.0000575700000000, 0.0000561900000000 ] - [ 0.0002808500000000, 0.0002700900000000, 0.0001609300000000 ] - [ 0.0005430100000000, -0.0002245700000000, 0.0007370100000000 ] - [ 0.0001340600000000, -0.0000042200000000, 0.0001167800000000 ] - [ 0.0000202900000000, 0.0001769000000000, 0.0000982000000000 ] - [ 0.0000252000000000, -0.0000033000000000, 0.0003848900000000 ] - [ -0.0005939100000000, 0.0003428900000000, -0.0007262400000000 ] - [ 0.0000706800000000, -0.0001139900000000, 0.0001167800000000 ] - [ -0.0004715800000000, 0.0002722700000000, 0.0002229900000000 ] - [ 0.0004659900000000, -0.0003579800000000, 0.0007370100000000 ] - [ 0.0000869200000000, -0.0000501800000000, -0.0005208600000000 ] - [ -0.0000934700000000, -0.0003782700000000, 0.0001609300000000 ] - [ 0.0002790500000000, 0.0001814300000000, -0.0001605900000000 ] - [ 0.0000154600000000, -0.0000201700000000, 0.0003848900000000 ] - [ 0.0000237200000000, 0.0000883200000000, -0.0001663600000000 ] - [ 0.0000696600000000, -0.0000402200000000, -0.0001574500000000 ] - [ -0.0002390100000000, -0.0001853000000000, 0.0003159400000000 ] - [ 0.0004308600000000, 0.0002277200000000, 0.0001659000000000 ] - [ -0.0000255400000000, 0.0001467200000000, 0.0000661800000000 ] - [ 0.0000273300000000, -0.0001240000000000, 0.0001345400000000 ] - [ 0.0000132100000000, 0.0000922600000000, 0.0000561900000000 ] - [ 0.0005634400000000, 0.0000998600000000, -0.0001485800000000 ] - [ 0.0000152300000000, -0.0000087900000000, 0.0003829200000000 ] - [ 0.0001210500000000, 0.0000383300000000, 0.0001345400000000 ] - [ -0.0002881600000000, 0.0001663700000000, 0.0002254600000000 ] - [ -0.0001398300000000, -0.0000512400000000, 0.0000661800000000 ] - [ 0.0105006100000000, -0.0060625300000000, -0.0108377800000000 ] - [ 0.0000182200000000, -0.0004870000000000, 0.0001659000000000 ] - [ -0.0001964900000000, -0.0001157000000000, -0.0000985700000000 ] - [ 0.0001952400000000, -0.0005378800000000, -0.0001485800000000 ] - [ -0.0000175900000000, -0.0003323800000000, -0.0001605900000000 ] - [ 0.0001205700000000, -0.0000696100000000, -0.0000363400000000 ] - [ -0.0001430500000000, -0.0001060200000000, 0.0000982000000000 ] - [ -0.0025480900000000, -0.0002807300000000, 0.0042498500000000 ] - [ 0.0002184800000000, 0.0001085800000000, 0.0000174300000000 ] - [ -0.0000614600000000, -0.0001410300000000, 0.0003667000000000 ] - [ 0.0000409600000000, 0.0002996400000000, 0.0003159400000000 ] - [ -0.0001510200000000, -0.0000986700000000, 0.0003980200000000 ] - [ -0.0000439800000000, 0.0000253900000000, 0.0008495000000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003794600000000, 0.0007373500000000, -0.0002710300000000 ] - [ -0.0001171100000000, -0.0005920600000000, -0.0001419300000000 ] - [ 0.0008364400000000, -0.0009831700000000, -0.0003815600000000 ] - [ 0.0000739500000000, -0.0001917600000000, -0.0003550200000000 ] - [ -0.0006591100000000, 0.0001669200000000, -0.0001361000000000 ] - [ -0.0004094300000000, -0.0000031900000000, -0.0004498600000000 ] - [ -0.0003959300000000, 0.0007605400000000, -0.0004614500000000 ] - [ 0.0001137800000000, 0.0004003500000000, -0.0004738900000000 ] - [ -0.0000144400000000, -0.0000793800000000, -0.0003013300000000 ] - [ 0.0002833500000000, 0.0002721800000000, -0.0001464900000000 ] - [ 0.0003266700000000, 0.0003199600000000, -0.0003810400000000 ] - [ 0.0008045100000000, 0.0006318700000000, -0.0001265500000000 ] - [ -0.0001212900000000, -0.0002474500000000, -0.0002676400000000 ] - [ -0.0001094700000000, -0.0005365200000000, -0.0002473700000000 ] - [ -0.0003981100000000, -0.0002883700000000, -0.0002823700000000 ] - [ -0.0009498600000000, -0.0000074000000000, -0.0004639300000000 ] - [ 0.0005884700000000, -0.0001277300000000, -0.0003649700000000 ] - [ -0.0000250300000000, -0.0002655600000000, -0.0002978500000000 ] - [ 0.0001048700000000, 0.0001338600000000, -0.0003722900000000 ] - [ -0.0021574100000000, -0.0011996600000000, -0.0001410900000000 ] - [ -0.0003033700000000, 0.0002328300000000, -0.0023807100000000 ] - [ 0.0202870100000000, -0.0000002800000000, 0.0000142500000000 ] - [ -0.0000766600000000, 0.0001249400000000, -0.0003984900000000 ] - [ 0.0002456800000000, 0.0006489700000000, -0.0003306600000000 ] - [ -0.0019135200000000, 0.0010623500000000, -0.0006526000000000 ] - [ -0.0006274400000000, 0.0000002600000000, 0.0002240800000000 ] - [ -0.0008836700000000, 0.0001302600000000, -0.0004019000000000 ] - [ -0.0005697800000000, -0.0003923600000000, 0.0015996000000000 ] - [ 0.0004655000000000, -0.0007817900000000, -0.0004740000000000 ] - [ -0.0006667900000000, -0.0000011700000000, 0.0002451800000000 ] - [ 0.0002225300000000, 0.0002431800000000, 0.0005830000000000 ] - [ -0.0008473600000000, 0.0006185300000000, 0.0007527500000000 ] - [ 0.0101807900000000, 0.0051526700000000, -0.0015435600000000 ] - [ 0.0013172700000000, 0.0002572000000000, 0.0005350900000000 ] - [ 0.0101688300000000, -0.0050766400000000, 0.0025851000000000 ] - [ -0.0007295200000000, 0.0006299500000000, 0.0006287000000000 ] - [ -0.0018308500000000, 0.0002427500000000, 0.0005058500000000 ] - [ -0.0003111700000000, -0.0008832900000000, 0.0003833000000000 ] - [ -0.0012750200000000, -0.0008638300000000, 0.0004111300000000 ] - [ -0.0005152400000000, -0.0001696700000000, 0.0000804700000000 ] - [ 0.0000070700000000, 0.0000389400000000, 0.0002645500000000 ] - [ -0.0000761400000000, 0.0004856600000000, 0.0000373200000000 ] - [ -0.0592207900000000, -0.0003293500000000, -0.0003454400000000 ] - [ 0.0000694800000000, -0.0004433700000000, 0.0002111300000000 ] - [ 0.0007453600000000, 0.0004174400000000, -0.0013317200000000 ] - [ -0.0010012600000000, 0.0000395900000000, 0.0003947500000000 ] - [ -0.0004065000000000, 0.0001205600000000, -0.0001690000000000 ] - [ 0.0001606400000000, -0.0003352500000000, -0.0000870700000000 ] - [ 0.0007404000000000, -0.0000160100000000, -0.0000919500000000 ] - [ 0.0017073700000000, 0.0033433300000000, 0.0106913700000000 ] - [ 0.0011462900000000, -0.0003379600000000, -0.0000871400000000 ] - [ 0.0035777300000000, 0.0002981000000000, 0.0022180800000000 ] - [ 0.0021765500000000, 0.0034362400000000, 0.0024450800000000 ] - [ 0.0015096700000000, 0.0007708900000000, -0.0001882900000000 ] - [ 0.0043034800000000, -0.0030669000000000, 0.0024651000000000 ] - [ -0.0002740400000000, 0.0003179500000000, -0.0001614600000000 ] - [ 0.0009589900000000, -0.0028681800000000, -0.0101943500000000 ] - [ 0.0006737200000000, -0.0014043300000000, -0.0001002700000000 ] - [ 0.0004724300000000, 0.0000025600000000, -0.0005452400000000 ] - [ -0.0040456600000000, -0.0004121500000000, 0.0001697600000000 ] - [ -0.0001361300000000, -0.0004174700000000, -0.0002603000000000 ] - [ 0.0001761100000000, 0.0000586900000000, 0.0003969400000000 ] - [ 0.0000103700000000, 0.0001197600000000, -0.0001625300000000 ] - [ 0.0009357700000000, -0.0005409600000000, 0.0009871500000000 ] - [ -0.0006777900000000, 0.0000736100000000, 0.0000531500000000 ] - [ 0.0008036200000000, 0.0002575000000000, 0.0003045400000000 ] - [ 0.0021678800000000, -0.0032078400000000, -0.0022800900000000 ] - [ 0.0000909800000000, -0.0005781100000000, 0.0000788700000000 ] - [ -0.0000730700000000, -0.0003598400000000, -0.0000701200000000 ] - [ -0.0002880500000000, -0.0004444100000000, 0.0003677300000000 ] - [ 0.0015930800000000, -0.0008170400000000, 0.0009752200000000 ] - [ 0.0009116500000000, -0.0000803700000000, 0.0002069500000000 ] - [ 0.0000459800000000, 0.0001876400000000, 0.0001285800000000 ] - [ 0.0033819500000000, -0.0004012600000000, -0.0020564800000000 ] - [ 0.0004730400000000, 0.0000006500000000, -0.0005551200000000 ] - [ 0.0003646000000000, -0.0004322500000000, 0.0002158000000000 ] - [ -0.0000283300000000, 0.0002104200000000, -0.0002517000000000 ] - [ 0.0004846700000000, 0.0000383400000000, 0.0003978500000000 ] - [ 0.0005776600000000, 0.0001085400000000, -0.0001684200000000 ] - [ 0.0000435800000000, 0.0003030900000000, -0.0000757800000000 ] - [ -0.0004338100000000, -0.0003890000000000, 0.0002887000000000 ] - [ 0.0007863000000000, 0.0004169300000000, 0.0001602800000000 ] - [ -0.0000700400000000, 0.0005588000000000, 0.0001871900000000 ] - [ 0.0008385400000000, 0.0012978700000000, 0.0002366600000000 ] - [ 0.0011431100000000, 0.0005319500000000, 0.0002225800000000 ] - [ 0.0041389300000000, 0.0029639000000000, -0.0016545900000000 ] - [ -0.0002179600000000, 0.0004074500000000, 0.0004288800000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010935400000000, 0.0004578200000000, -0.0003776500000000 ] - [ 0.0001769200000000, -0.0000298700000000, -0.0003729600000000 ] - [ -0.0001502800000000, -0.0011759400000000, -0.0003776500000000 ] - [ -0.0001474300000000, 0.0000624200000000, -0.0003564600000000 ] - [ 0.0000625900000000, 0.0001681500000000, -0.0003729600000000 ] - [ -0.0000196500000000, -0.0001588900000000, -0.0003564600000000 ] - [ -0.0001769200000000, -0.0000298700000000, -0.0003729600000000 ] - [ 0.0001277700000000, 0.0000964600000000, -0.0003564600000000 ] - [ -0.0001143300000000, -0.0001382800000000, -0.0003729600000000 ] - [ -0.0009432500000000, 0.0007181200000000, -0.0003776500000000 ] - [ 0.0001474300000000, 0.0000624200000000, -0.0003564600000000 ] - [ 0.0001502800000000, -0.0011759400000000, -0.0003776500000000 ] - [ -0.0001277700000000, 0.0000964600000000, -0.0003564600000000 ] - [ 0.0010935400000000, 0.0004578200000000, -0.0003776500000000 ] - [ 0.0000196500000000, -0.0001588900000000, -0.0003564600000000 ] - [ -0.0000625900000000, 0.0001681500000000, -0.0003729600000000 ] - [ 0.0009432500000000, 0.0007181200000000, -0.0003776500000000 ] - [ 0.0001143300000000, -0.0001382800000000, -0.0003729600000000 ] - [ 0.0000000000000000, -0.0008508100000000, -0.0001127600000000 ] - [ -0.0001507100000000, -0.0000870100000000, 0.0007507300000000 ] - [ -0.0007368200000000, 0.0004254000000000, -0.0001127600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1171129700000000 ] - [ 0.0000000000000000, 0.0001740300000000, 0.0007507300000000 ] - [ -0.0001139800000000, -0.0000658100000000, -0.0004486200000000 ] - [ 0.0001507100000000, -0.0000870100000000, 0.0007507300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002629700000000 ] - [ 0.0000000000000000, 0.0001316200000000, -0.0004486200000000 ] - [ 0.0007368200000000, 0.0004254000000000, -0.0001127600000000 ] - [ 0.0001139800000000, -0.0000658100000000, -0.0004486200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002608700000000 ] - [ 0.0000000000000000, 0.0002583800000000, 0.0005548000000000 ] - [ 0.0002237600000000, -0.0001291900000000, 0.0005548000000000 ] - [ 0.0025551900000000, 0.0014752400000000, 0.0038234500000000 ] - [ 0.0000000000000000, -0.0029504800000000, 0.0038234500000000 ] - [ -0.0025551900000000, 0.0014752400000000, 0.0038234500000000 ] - [ -0.0003122400000000, -0.0001802700000000, 0.0005218300000000 ] - [ 0.0000000000000000, 0.0003605400000000, 0.0005218300000000 ] - [ 0.0003122400000000, -0.0001802700000000, 0.0005218300000000 ] - [ -0.0002237600000000, -0.0001291900000000, 0.0005548000000000 ] - [ -0.0000797400000000, -0.0002456300000000, 0.0001321200000000 ] - [ -0.0003917300000000, 0.0002261700000000, 0.0002075200000000 ] - [ -0.0001047200000000, -0.0000553500000000, 0.0000643200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1525443800000000 ] - [ 0.0000000000000000, -0.0004523300000000, 0.0002075200000000 ] - [ 0.0007045400000000, 0.0004067700000000, -0.0001460900000000 ] - [ 0.0000000000000000, 0.0017367300000000, -0.0003583100000000 ] - [ 0.0000000000000000, 0.0002975100000000, -0.0003885200000000 ] - [ 0.0002576500000000, -0.0001487500000000, -0.0003885200000000 ] - [ -0.0001003000000000, -0.0000630200000000, 0.0000643200000000 ] - [ 0.0086335800000000, 0.0049846000000000, 0.0105318000000000 ] - [ -0.0002525900000000, 0.0000537600000000, 0.0001321200000000 ] - [ -0.0007655700000000, 0.0000529300000000, -0.0009372400000000 ] - [ -0.0003369500000000, -0.0006894600000000, -0.0009372400000000 ] - [ 0.0000022700000000, 0.0000013100000000, 0.0003693400000000 ] - [ 0.0015040500000000, -0.0008683700000000, -0.0003583100000000 ] - [ -0.0004286200000000, 0.0006365400000000, -0.0009372400000000 ] - [ -0.0086335800000000, 0.0049846000000000, 0.0105318000000000 ] - [ -0.0001728500000000, 0.0001918700000000, 0.0001321200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005756500000000 ] - [ 0.0000000000000000, -0.0099692000000000, 0.0105318000000000 ] - [ -0.0000721700000000, -0.0000416700000000, -0.0002168800000000 ] - [ 0.0000000000000000, -0.0000026200000000, 0.0003693400000000 ] - [ 0.0000000000000000, -0.0008135300000000, -0.0001460900000000 ] - [ -0.0007045400000000, 0.0004067700000000, -0.0001460900000000 ] - [ 0.0000797400000000, -0.0002456300000000, 0.0001321200000000 ] - [ 0.0003813700000000, 0.0002201800000000, 0.0001945900000000 ] - [ 0.0003369500000000, -0.0006894600000000, -0.0009372400000000 ] - [ 0.0001047200000000, -0.0000553500000000, 0.0000643200000000 ] - [ 0.0000044300000000, 0.0001183700000000, 0.0000643200000000 ] - [ -0.0000302200000000, -0.0000174500000000, 0.0004358400000000 ] - [ -0.0000022700000000, 0.0000013100000000, 0.0003693400000000 ] - [ 0.0001003000000000, -0.0000630200000000, 0.0000643200000000 ] - [ -0.0003813700000000, 0.0002201800000000, 0.0001945900000000 ] - [ 0.0007655700000000, 0.0000529300000000, -0.0009372400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005857400000000 ] - [ 0.0000000000000000, -0.0004403700000000, 0.0001945900000000 ] - [ -0.0002576500000000, -0.0001487500000000, -0.0003885200000000 ] - [ 0.0000000000000000, 0.0000348900000000, 0.0004358400000000 ] - [ 0.0000000000000000, 0.0000833400000000, -0.0002168800000000 ] - [ 0.0000721700000000, -0.0000416700000000, -0.0002168800000000 ] - [ 0.0004286200000000, 0.0006365400000000, -0.0009372400000000 ] - [ 0.0003917300000000, 0.0002261700000000, 0.0002075200000000 ] - [ -0.0000044300000000, 0.0001183700000000, 0.0000643200000000 ] - [ 0.0001728500000000, 0.0001918700000000, 0.0001321200000000 ] - [ 0.0002525900000000, 0.0000537600000000, 0.0001321200000000 ] - [ -0.0015040500000000, -0.0008683700000000, -0.0003583100000000 ] - [ 0.0000302200000000, -0.0000174500000000, 0.0004358400000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0007911700000000, -0.0002558100000000, -0.0001362600000000 ] - [ 0.0001056300000000, 0.0002039400000000, -0.0002287100000000 ] - [ 0.0001740400000000, 0.0008130800000000, -0.0001362600000000 ] - [ -0.0001078200000000, 0.0000648300000000, -0.0003793800000000 ] - [ 0.0002294300000000, -0.0000104900000000, -0.0002287100000000 ] - [ 0.0000022400000000, -0.0001257900000000, -0.0003793800000000 ] - [ -0.0001056300000000, 0.0002039400000000, -0.0002287100000000 ] - [ 0.0001100600000000, 0.0000609600000000, -0.0003793800000000 ] - [ 0.0001238000000000, -0.0001934500000000, -0.0002287100000000 ] - [ 0.0006171200000000, -0.0005572700000000, -0.0001362600000000 ] - [ 0.0001078200000000, 0.0000648300000000, -0.0003793800000000 ] - [ -0.0001740400000000, 0.0008130800000000, -0.0001362600000000 ] - [ -0.0001100600000000, 0.0000609600000000, -0.0003793800000000 ] - [ -0.0007911700000000, -0.0002558100000000, -0.0001362600000000 ] - [ -0.0000022400000000, -0.0001257900000000, -0.0003793800000000 ] - [ -0.0002294300000000, -0.0000104900000000, -0.0002287100000000 ] - [ -0.0006171200000000, -0.0005572700000000, -0.0001362600000000 ] - [ -0.0001238000000000, -0.0001934500000000, -0.0002287100000000 ] - [ 0.0000000000000000, 0.0011115400000000, -0.0006200300000000 ] - [ -0.0000837600000000, -0.0000483600000000, -0.0015363100000000 ] - [ 0.0009626200000000, -0.0005557700000000, -0.0006200300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1096459900000000 ] - [ 0.0000000000000000, 0.0000967200000000, -0.0015363100000000 ] - [ -0.0001042300000000, -0.0000601800000000, -0.0003566300000000 ] - [ 0.0000837600000000, -0.0000483600000000, -0.0015363100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001855000000000 ] - [ 0.0000000000000000, 0.0001203500000000, -0.0003566300000000 ] - [ -0.0009626200000000, -0.0005557700000000, -0.0006200300000000 ] - [ 0.0001042300000000, -0.0000601800000000, -0.0003566300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002302800000000 ] - [ 0.0000000000000000, 0.0002343300000000, 0.0006065700000000 ] - [ 0.0002029300000000, -0.0001171600000000, 0.0006065700000000 ] - [ -0.0030273800000000, -0.0017478600000000, -0.0027327300000000 ] - [ 0.0000000000000000, 0.0034957200000000, -0.0027327300000000 ] - [ 0.0030273800000000, -0.0017478600000000, -0.0027327300000000 ] - [ -0.0001133100000000, -0.0000654200000000, 0.0004907700000000 ] - [ 0.0000000000000000, 0.0001308400000000, 0.0004907700000000 ] - [ 0.0001133100000000, -0.0000654200000000, 0.0004907700000000 ] - [ -0.0002029300000000, -0.0001171600000000, 0.0006065700000000 ] - [ 0.0002428800000000, 0.0001500400000000, 0.0000014000000000 ] - [ -0.0003869500000000, 0.0002234000000000, 0.0002154600000000 ] - [ -0.0000604800000000, -0.0000425100000000, 0.0000522400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1438748100000000 ] - [ 0.0000000000000000, -0.0004468100000000, 0.0002154600000000 ] - [ -0.0008898800000000, -0.0005137700000000, -0.0001752800000000 ] - [ 0.0000000000000000, -0.0016687600000000, 0.0011359300000000 ] - [ 0.0000000000000000, -0.0000511700000000, 0.0000529700000000 ] - [ -0.0000443100000000, 0.0000255800000000, 0.0000529700000000 ] - [ -0.0000670500000000, -0.0000311300000000, 0.0000522400000000 ] - [ -0.0077225400000000, -0.0044586100000000, -0.0099214300000000 ] - [ 0.0002513800000000, 0.0001353200000000, 0.0000014000000000 ] - [ 0.0009171100000000, -0.0001505400000000, 0.0010579400000000 ] - [ 0.0003281800000000, 0.0008695100000000, 0.0010579400000000 ] - [ -0.0000923500000000, -0.0000533200000000, 0.0004256000000000 ] - [ -0.0014451900000000, 0.0008343800000000, 0.0011359300000000 ] - [ 0.0005889300000000, -0.0007189700000000, 0.0010579400000000 ] - [ 0.0077225400000000, -0.0044586100000000, -0.0099214300000000 ] - [ 0.0000085000000000, -0.0002853600000000, 0.0000014000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005113200000000 ] - [ 0.0000000000000000, 0.0089172200000000, -0.0099214300000000 ] - [ -0.0001157200000000, -0.0000668100000000, -0.0001219800000000 ] - [ 0.0000000000000000, 0.0001066400000000, 0.0004256000000000 ] - [ 0.0000000000000000, 0.0010275400000000, -0.0001752800000000 ] - [ 0.0008898800000000, -0.0005137700000000, -0.0001752800000000 ] - [ -0.0002428800000000, 0.0001500400000000, 0.0000014000000000 ] - [ 0.0003772400000000, 0.0002178000000000, 0.0002357400000000 ] - [ -0.0003281800000000, 0.0008695100000000, 0.0010579400000000 ] - [ 0.0000604800000000, -0.0000425100000000, 0.0000522400000000 ] - [ -0.0000065700000000, 0.0000736300000000, 0.0000522400000000 ] - [ -0.0000413800000000, -0.0000238900000000, 0.0003628300000000 ] - [ 0.0000923500000000, -0.0000533200000000, 0.0004256000000000 ] - [ 0.0000670500000000, -0.0000311300000000, 0.0000522400000000 ] - [ -0.0003772400000000, 0.0002178000000000, 0.0002357400000000 ] - [ -0.0009171100000000, -0.0001505400000000, 0.0010579400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005210700000000 ] - [ 0.0000000000000000, -0.0004356000000000, 0.0002357400000000 ] - [ 0.0000443100000000, 0.0000255800000000, 0.0000529700000000 ] - [ 0.0000000000000000, 0.0000477800000000, 0.0003628300000000 ] - [ 0.0000000000000000, 0.0001336200000000, -0.0001219800000000 ] - [ 0.0001157200000000, -0.0000668100000000, -0.0001219800000000 ] - [ -0.0005889300000000, -0.0007189700000000, 0.0010579400000000 ] - [ 0.0003869500000000, 0.0002234000000000, 0.0002154600000000 ] - [ 0.0000065700000000, 0.0000736300000000, 0.0000522400000000 ] - [ -0.0000085000000000, -0.0002853600000000, 0.0000014000000000 ] - [ -0.0002513800000000, 0.0001353200000000, 0.0000014000000000 ] - [ 0.0014451900000000, 0.0008343800000000, 0.0011359300000000 ] - [ 0.0000413800000000, -0.0000238900000000, 0.0003628300000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007567300000000, -0.0001946300000000, -0.0001680800000000 ] - [ 0.0025817000000000, 0.0013682700000000, 0.0003094700000000 ] - [ -0.0000248000000000, 0.0000517600000000, -0.0000961900000000 ] - [ 0.0000391600000000, 0.0004168200000000, -0.0002603500000000 ] - [ 0.0062668000000000, -0.0004028200000000, 0.0017155800000000 ] - [ 0.0002668700000000, 0.0000860600000000, -0.0002472600000000 ] - [ -0.0003902800000000, 0.0001313800000000, -0.0003078900000000 ] - [ 0.0001138600000000, 0.0000257000000000, -0.0003676500000000 ] - [ -0.0000333700000000, -0.0003790800000000, -0.0003193900000000 ] - [ -0.0000434100000000, -0.0001255000000000, -0.0002533900000000 ] - [ -0.0000551800000000, 0.0001934500000000, -0.0003411900000000 ] - [ -0.0003080800000000, -0.0000943400000000, -0.0002666100000000 ] - [ -0.0000945000000000, 0.0000308800000000, -0.0003476200000000 ] - [ -0.0001400600000000, 0.0000453900000000, -0.0002394600000000 ] - [ -0.0001938600000000, 0.0000269000000000, -0.0003205900000000 ] - [ -0.0005100000000000, 0.0001310100000000, -0.0003795700000000 ] - [ -0.0000170900000000, -0.0000798000000000, -0.0002323300000000 ] - [ 0.0000113600000000, -0.0004580300000000, -0.0003392000000000 ] - [ -0.0007120600000000, 0.0002090000000000, -0.0002948100000000 ] - [ 0.0249893100000000, 0.0046133800000000, -0.0138206500000000 ] - [ 0.0009224200000000, -0.0002757000000000, -0.0004108400000000 ] - [ -0.0022483500000000, -0.0010154100000000, -0.0001067000000000 ] - [ 0.0000408300000000, -0.0005292900000000, -0.0005688600000000 ] - [ -0.0003371700000000, -0.0001760600000000, -0.0003178700000000 ] - [ -0.0006334000000000, 0.0002758400000000, -0.0005268800000000 ] - [ -0.0007795500000000, -0.0008744300000000, 0.0005045200000000 ] - [ -0.0009878300000000, 0.0009092600000000, -0.0013285500000000 ] - [ -0.0006142300000000, -0.0002888900000000, -0.0003569000000000 ] - [ 0.0002988600000000, 0.0001444100000000, -0.0002375300000000 ] - [ 0.0000695500000000, 0.0004066700000000, 0.0001905200000000 ] - [ -0.0002045600000000, 0.0013227500000000, 0.0004133400000000 ] - [ 0.0005157400000000, 0.0000894800000000, 0.0005471100000000 ] - [ 0.0029554900000000, -0.0001112100000000, -0.0010921600000000 ] - [ -0.0000249100000000, -0.0006324000000000, 0.0003974600000000 ] - [ -0.0008588800000000, 0.0000956700000000, 0.0004764300000000 ] - [ -0.0009250800000000, -0.0005518500000000, 0.0005899400000000 ] - [ -0.0017512700000000, 0.0006958200000000, 0.0006111600000000 ] - [ 0.0008950800000000, -0.0022480200000000, 0.0003110800000000 ] - [ -0.0004733400000000, 0.0000828900000000, 0.0005086900000000 ] - [ 0.0009785300000000, -0.0008821600000000, -0.0000276400000000 ] - [ -0.0003598000000000, 0.0000810200000000, 0.0001847300000000 ] - [ -0.0004091200000000, -0.0000834300000000, 0.0000642900000000 ] - [ 0.0008415700000000, 0.0004876300000000, 0.0002497700000000 ] - [ -0.0000064400000000, -0.0007855900000000, 0.0001942500000000 ] - [ -0.0361818600000000, -0.0055566300000000, 0.0184575100000000 ] - [ 0.0002751300000000, 0.0000289300000000, 0.0002300200000000 ] - [ 0.0002287400000000, -0.0001198400000000, -0.0001808800000000 ] - [ -0.0001336300000000, 0.0000304700000000, -0.0001513000000000 ] - [ 0.0016703500000000, -0.0010035800000000, 0.0004463900000000 ] - [ 0.0025017300000000, 0.0012761400000000, -0.0004873900000000 ] - [ -0.0002490500000000, 0.0000722900000000, 0.0000745500000000 ] - [ -0.0051133700000000, -0.0004690500000000, -0.0032926000000000 ] - [ -0.0020007400000000, -0.0029060600000000, 0.0091075100000000 ] - [ 0.0031799400000000, 0.0040459400000000, -0.0104521700000000 ] - [ -0.0004571800000000, 0.0003322200000000, 0.0003006600000000 ] - [ 0.0000895400000000, 0.0003276500000000, -0.0000019500000000 ] - [ 0.0004671100000000, 0.0001308100000000, 0.0003092500000000 ] - [ -0.0003598300000000, 0.0000827400000000, 0.0001430200000000 ] - [ 0.0000634000000000, 0.0002792900000000, -0.0006963100000000 ] - [ 0.0004235000000000, 0.0005592600000000, 0.0002958600000000 ] - [ 0.0000736900000000, -0.0000126600000000, -0.0002673100000000 ] - [ 0.0001004700000000, 0.0005614700000000, 0.0005023700000000 ] - [ 0.0000104100000000, 0.0004418500000000, -0.0000253700000000 ] - [ 0.0004705200000000, -0.0001625500000000, -0.0000327600000000 ] - [ 0.0002365100000000, -0.0002684800000000, 0.0001875700000000 ] - [ 0.0009360900000000, 0.0006291100000000, 0.0002472500000000 ] - [ 0.0004651600000000, -0.0000156700000000, -0.0000369500000000 ] - [ 0.0003821700000000, -0.0000395100000000, 0.0001374900000000 ] - [ 0.0002250900000000, 0.0002825300000000, 0.0001398800000000 ] - [ 0.0002230800000000, -0.0000326100000000, 0.0003558000000000 ] - [ 0.0007311300000000, -0.0001481000000000, 0.0004930400000000 ] - [ 0.0006769400000000, -0.0004365900000000, 0.0003035600000000 ] - [ 0.0000192600000000, 0.0007579400000000, -0.0001536900000000 ] - [ 0.0004388100000000, -0.0001302800000000, -0.0000428900000000 ] - [ -0.0000474300000000, -0.0003536100000000, -0.0005329000000000 ] - [ 0.0006705700000000, 0.0000903300000000, -0.0001844300000000 ] - [ 0.0000638400000000, -0.0000185600000000, -0.0001662800000000 ] - [ 0.0002839300000000, -0.0008274400000000, 0.0004565600000000 ] - [ 0.0001348200000000, -0.0001848300000000, -0.0002275300000000 ] - [ -0.0001439700000000, -0.0000714100000000, -0.0003379000000000 ] - [ -0.0000363000000000, 0.0003338600000000, 0.0000158900000000 ] - [ 0.0002909100000000, 0.0000814900000000, 0.0001862300000000 ] - [ -0.0005266800000000, 0.0003823400000000, 0.0003195300000000 ] - [ 0.0002983300000000, 0.0000618800000000, 0.0001333900000000 ] - [ 0.0002254100000000, 0.0000746000000000, 0.0000718800000000 ] - [ 0.0002533000000000, 0.0001456200000000, 0.0003176000000000 ] - [ -0.0002670800000000, 0.0000159500000000, 0.0003456400000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010297500000000, 0.0003982900000000, -0.0003388700000000 ] - [ -0.0023119700000000, -0.0012040000000000, -0.0009215300000000 ] - [ -0.0000501200000000, -0.0003648800000000, -0.0004534500000000 ] - [ -0.0002826900000000, -0.0002987200000000, -0.0004749200000000 ] - [ -0.0057542300000000, 0.0004955000000000, -0.0021854500000000 ] - [ -0.0002829100000000, -0.0003708900000000, -0.0004757400000000 ] - [ 0.0001221900000000, 0.0000377000000000, -0.0002925200000000 ] - [ 0.0001236300000000, 0.0001312300000000, -0.0003788800000000 ] - [ 0.0000410100000000, 0.0000358500000000, -0.0002903000000000 ] - [ -0.0002617700000000, 0.0002607300000000, -0.0002592800000000 ] - [ 0.0003174200000000, -0.0000580300000000, -0.0003977900000000 ] - [ 0.0002788100000000, -0.0002533900000000, -0.0002342300000000 ] - [ -0.0001292500000000, 0.0001205600000000, -0.0003893900000000 ] - [ 0.0004251200000000, 0.0001549900000000, -0.0002848100000000 ] - [ 0.0002078300000000, -0.0003215900000000, -0.0004223100000000 ] - [ 0.0002298900000000, 0.0000163000000000, -0.0002189600000000 ] - [ 0.0003421900000000, 0.0002343500000000, -0.0002827300000000 ] - [ -0.0000194600000000, 0.0001245600000000, -0.0002490800000000 ] - [ 0.0007155400000000, 0.0000418900000000, -0.0004612800000000 ] - [ -0.0253732200000000, -0.0048154700000000, 0.0131880100000000 ] - [ -0.0007055400000000, 0.0001488300000000, -0.0003454000000000 ] - [ 0.0022467300000000, 0.0010091600000000, 0.0005508100000000 ] - [ -0.0000363300000000, 0.0007923700000000, -0.0002252600000000 ] - [ 0.0001191200000000, 0.0000457600000000, -0.0004896700000000 ] - [ 0.0008652800000000, -0.0004091500000000, -0.0002666700000000 ] - [ 0.0007698400000000, 0.0008804900000000, -0.0000439900000000 ] - [ 0.0009896700000000, -0.0006613500000000, 0.0005140100000000 ] - [ 0.0003930000000000, 0.0001565700000000, -0.0003999600000000 ] - [ -0.0000813600000000, -0.0002657500000000, -0.0005665900000000 ] - [ -0.0000664000000000, -0.0004086800000000, 0.0003114000000000 ] - [ 0.0002031000000000, -0.0008372500000000, 0.0007536500000000 ] - [ -0.0000900800000000, -0.0003366300000000, 0.0006158200000000 ] - [ -0.0033747600000000, -0.0001647600000000, 0.0021951000000000 ] - [ 0.0000227400000000, 0.0011232900000000, 0.0006800900000000 ] - [ 0.0012872200000000, -0.0003410700000000, 0.0005987100000000 ] - [ 0.0005062400000000, 0.0003115900000000, 0.0004240900000000 ] - [ 0.0017514900000000, -0.0002119000000000, 0.0004063000000000 ] - [ -0.0004715400000000, 0.0020046200000000, 0.0007014300000000 ] - [ 0.0000534500000000, -0.0003236400000000, 0.0006574600000000 ] - [ -0.0008028700000000, 0.0007870000000000, 0.0001636000000000 ] - [ -0.0004275000000000, 0.0003728200000000, 0.0002391400000000 ] - [ 0.0002323300000000, -0.0000275500000000, 0.0000439500000000 ] - [ -0.0008402700000000, -0.0004842700000000, -0.0013381400000000 ] - [ -0.0000040100000000, -0.0000926200000000, 0.0002224200000000 ] - [ 0.0360064800000000, 0.0054571600000000, -0.0190958600000000 ] - [ -0.0002815900000000, 0.0000801500000000, 0.0005687200000000 ] - [ -0.0002055200000000, 0.0003618900000000, -0.0001464600000000 ] - [ 0.0003338800000000, -0.0001455300000000, -0.0001703200000000 ] - [ -0.0018414600000000, 0.0009024000000000, -0.0003331200000000 ] - [ -0.0017739000000000, -0.0008397000000000, 0.0008997900000000 ] - [ 0.0002515300000000, 0.0001346600000000, 0.0000555100000000 ] - [ 0.0052885100000000, 0.0003756300000000, 0.0035183500000000 ] - [ 0.0020024400000000, 0.0031450000000000, -0.0089261400000000 ] - [ -0.0032312400000000, -0.0040283200000000, 0.0111389500000000 ] - [ 0.0005468600000000, -0.0003800500000000, 0.0004971900000000 ] - [ 0.0000894800000000, -0.0004232400000000, 0.0001389100000000 ] - [ -0.0012342400000000, 0.0003094900000000, 0.0001134300000000 ] - [ 0.0001874000000000, -0.0001832700000000, -0.0000150900000000 ] - [ -0.0000674000000000, -0.0002791600000000, -0.0003870800000000 ] - [ -0.0004375000000000, -0.0014220800000000, 0.0001212100000000 ] - [ -0.0002513700000000, -0.0001162200000000, -0.0000581200000000 ] - [ -0.0001021900000000, -0.0004560600000000, 0.0002845900000000 ] - [ 0.0000120000000000, -0.0002136600000000, -0.0002935900000000 ] - [ -0.0002855500000000, 0.0000556800000000, -0.0002826800000000 ] - [ -0.0004171800000000, 0.0001784800000000, -0.0000614500000000 ] - [ -0.0001948400000000, -0.0001906200000000, 0.0001784700000000 ] - [ -0.0004607800000000, 0.0002201300000000, 0.0001705200000000 ] - [ -0.0002115000000000, -0.0000657500000000, -0.0000225700000000 ] - [ -0.0002368200000000, -0.0000781600000000, -0.0000291600000000 ] - [ -0.0002951700000000, -0.0000056400000000, 0.0004374200000000 ] - [ -0.0006426700000000, 0.0000977300000000, 0.0002962100000000 ] - [ -0.0004974200000000, 0.0003416900000000, -0.0001894200000000 ] - [ -0.0007793900000000, -0.0003196900000000, 0.0005816800000000 ] - [ -0.0006146600000000, 0.0000241100000000, 0.0001761000000000 ] - [ 0.0000457000000000, 0.0003542300000000, -0.0005697000000000 ] - [ -0.0006804100000000, -0.0009513500000000, 0.0006091800000000 ] - [ -0.0002612000000000, -0.0001219700000000, -0.0001600100000000 ] - [ -0.0002847500000000, 0.0009078100000000, 0.0003373600000000 ] - [ -0.0001130300000000, 0.0004039600000000, -0.0000972900000000 ] - [ 0.0003233500000000, -0.0000323000000000, 0.0000159400000000 ] - [ -0.0001484500000000, -0.0004258400000000, 0.0001163700000000 ] - [ 0.0004650700000000, 0.0003670900000000, 0.0002296300000000 ] - [ 0.0005285700000000, -0.0001798000000000, -0.0002094400000000 ] - [ -0.0001308600000000, -0.0001654100000000, -0.0000010300000000 ] - [ -0.0002378900000000, 0.0001265900000000, 0.0000561800000000 ] - [ -0.0003470700000000, -0.0001960400000000, 0.0004801500000000 ] - [ 0.0003369700000000, -0.0000569100000000, 0.0004479400000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002973000000000, 0.0016064700000000, 0.0011142000000000 ] - [ 0.0007383800000000, 0.0008723800000000, -0.0005832800000000 ] - [ 0.0012425900000000, -0.0010607100000000, 0.0011142000000000 ] - [ -0.0001754100000000, 0.0002433700000000, -0.0003108700000000 ] - [ 0.0011247000000000, 0.0002032600000000, -0.0005832800000000 ] - [ 0.0001230700000000, -0.0002735900000000, -0.0003108700000000 ] - [ -0.0001053100000000, 0.0000244600000000, -0.0002983600000000 ] - [ 0.0001026200000000, 0.0000852500000000, -0.0003861700000000 ] - [ -0.0000314700000000, -0.0001034300000000, -0.0002983600000000 ] - [ -0.0002735400000000, 0.0001926300000000, -0.0002637900000000 ] - [ 0.0001251400000000, 0.0000462500000000, -0.0003861700000000 ] - [ 0.0000300500000000, -0.0003332100000000, -0.0002637900000000 ] - [ -0.0001108600000000, 0.0001267100000000, -0.0003886900000000 ] - [ 0.0002852600000000, 0.0001327800000000, -0.0002663600000000 ] - [ 0.0000543000000000, -0.0001593600000000, -0.0003886900000000 ] - [ -0.0000489200000000, 0.0000760700000000, -0.0002890800000000 ] - [ 0.0002576200000000, 0.0001806500000000, -0.0002663600000000 ] - [ 0.0000414100000000, -0.0000804000000000, -0.0002890800000000 ] - [ -0.0002953100000000, -0.0004852200000000, -0.0003478700000000 ] - [ -0.0163298600000000, -0.0094280500000000, 0.1093733700000000 ] - [ -0.0005678700000000, -0.0000131400000000, -0.0003478700000000 ] - [ 0.0020230400000000, 0.0011680000000000, 0.0003051500000000 ] - [ -0.0000240500000000, 0.0004335900000000, -0.0002706700000000 ] - [ -0.0001958000000000, -0.0001130500000000, -0.0004007700000000 ] - [ 0.0003634800000000, -0.0002376200000000, -0.0002706700000000 ] - [ 0.0000484400000000, 0.0000279600000000, 0.0005419500000000 ] - [ -0.0002629400000000, 0.0001640400000000, -0.0006852800000000 ] - [ 0.0001981100000000, 0.0001143800000000, -0.0004486900000000 ] - [ 0.0000105900000000, -0.0003097400000000, -0.0006852800000000 ] - [ 0.0000645300000000, 0.0000372500000000, 0.0003412300000000 ] - [ -0.0001258100000000, 0.0004204200000000, 0.0005753800000000 ] - [ 0.0003011900000000, -0.0003191600000000, 0.0005753800000000 ] - [ -0.0016467800000000, -0.0009507700000000, -0.0047105600000000 ] - [ -0.0000923400000000, 0.0009146000000000, 0.0006139200000000 ] - [ 0.0007459000000000, -0.0005372700000000, 0.0006139200000000 ] - [ -0.0000330000000000, -0.0000190500000000, 0.0005030900000000 ] - [ 0.0008896000000000, -0.0004528400000000, 0.0009011700000000 ] - [ 0.0000526300000000, 0.0009968400000000, 0.0009011700000000 ] - [ -0.0000386900000000, -0.0000223400000000, 0.0005872300000000 ] - [ 0.0007256000000000, -0.0004064900000000, 0.0004552600000000 ] - [ -0.0004026000000000, 0.0002192700000000, 0.0002235500000000 ] - [ -0.0000998100000000, 0.0002552500000000, -0.0000358300000000 ] - [ -0.0011646000000000, -0.0006723800000000, -0.0005142600000000 ] - [ -0.0000114000000000, -0.0004582900000000, 0.0002235500000000 ] - [ 0.0179759400000000, 0.0103784100000000, -0.1523612500000000 ] - [ 0.0002405100000000, 0.0004597600000000, 0.0004610900000000 ] - [ 0.0001184000000000, 0.0002526100000000, -0.0001386100000000 ] - [ 0.0002779700000000, -0.0000237700000000, -0.0001386100000000 ] - [ 0.0001711400000000, -0.0002140600000000, -0.0000358300000000 ] - [ -0.0014252700000000, -0.0008228800000000, 0.0037802000000000 ] - [ 0.0000107700000000, 0.0008316400000000, 0.0004552600000000 ] - [ -0.0010991800000000, 0.0040973400000000, 0.0162616000000000 ] - [ 0.0029988100000000, -0.0030005900000000, 0.0162616000000000 ] - [ -0.0053844100000000, -0.0031086900000000, 0.0088025300000000 ] - [ 0.0005184200000000, -0.0000216000000000, 0.0004610900000000 ] - [ 0.0001350300000000, -0.0002760900000000, 0.0001294500000000 ] - [ -0.0008241900000000, 0.0003349200000000, 0.0001519300000000 ] - [ 0.0001065600000000, -0.0000693200000000, 0.0000212400000000 ] - [ -0.0000811500000000, -0.0000468500000000, -0.0007575700000000 ] - [ -0.0001220500000000, -0.0008812300000000, 0.0001519300000000 ] - [ -0.0000935900000000, -0.0000540300000000, -0.0001503200000000 ] - [ -0.0000480500000000, -0.0002044300000000, 0.0003394600000000 ] - [ 0.0000144700000000, -0.0000436300000000, -0.0002804300000000 ] - [ -0.0000305500000000, 0.0000343400000000, -0.0002804300000000 ] - [ -0.0000067600000000, 0.0001269400000000, 0.0000212400000000 ] - [ 0.0002989100000000, 0.0001725800000000, 0.0000958900000000 ] - [ -0.0001715900000000, 0.0002549900000000, 0.0001294500000000 ] - [ 0.0000646900000000, -0.0000254500000000, 0.0000392700000000 ] - [ 0.0000103100000000, 0.0000687400000000, 0.0000392700000000 ] - [ 0.0000376500000000, 0.0000217400000000, 0.0003774200000000 ] - [ -0.0002010600000000, 0.0000606100000000, 0.0003394600000000 ] - [ 0.0000349400000000, 0.0002191200000000, -0.0000695200000000 ] - [ -0.0002904800000000, 0.0001950100000000, 0.0002214300000000 ] - [ -0.0002740100000000, 0.0000229700000000, 0.0001105600000000 ] - [ -0.0000905600000000, -0.0000522900000000, -0.0005961600000000 ] - [ 0.0000236500000000, -0.0003490700000000, 0.0002214300000000 ] - [ -0.0002043600000000, -0.0001179900000000, -0.0001507200000000 ] - [ 0.0000162700000000, 0.0000512900000000, 0.0004417800000000 ] - [ -0.0000207300000000, 0.0001059300000000, -0.0001397500000000 ] - [ 0.0000813800000000, -0.0000709200000000, -0.0001397500000000 ] - [ -0.0001171200000000, -0.0002487800000000, 0.0001105600000000 ] - [ 0.0003260600000000, 0.0001882500000000, 0.0002141600000000 ] - [ 0.0002072300000000, -0.0000793000000000, -0.0000695200000000 ] - [ -0.0000333700000000, -0.0001636600000000, 0.0000408300000000 ] - [ -0.0001584200000000, 0.0000529400000000, 0.0000408300000000 ] - [ -0.0002592900000000, -0.0001497000000000, 0.0004729700000000 ] - [ 0.0000525500000000, -0.0000115600000000, 0.0004417800000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000133000000000, -0.0014479400000000, -0.0016347400000000 ] - [ -0.0004307400000000, -0.0006112500000000, 0.0000267100000000 ] - [ -0.0012473000000000, 0.0007354900000000, -0.0016347400000000 ] - [ -0.0000726200000000, -0.0001271100000000, -0.0004182500000000 ] - [ -0.0007447300000000, -0.0000674100000000, 0.0000267100000000 ] - [ -0.0001463900000000, 0.0000006600000000, -0.0004182500000000 ] - [ -0.0001720900000000, 0.0001512000000000, -0.0003048400000000 ] - [ 0.0001374200000000, 0.0000738500000000, -0.0003546900000000 ] - [ 0.0000449000000000, -0.0002246400000000, -0.0003048400000000 ] - [ -0.0000354800000000, -0.0000545300000000, -0.0002404100000000 ] - [ 0.0001326600000000, 0.0000820800000000, -0.0003546900000000 ] - [ -0.0000649700000000, -0.0000034600000000, -0.0002404100000000 ] - [ -0.0001211000000000, 0.0000298900000000, -0.0003499700000000 ] - [ 0.0000027900000000, 0.0000709500000000, -0.0002506100000000 ] - [ -0.0000346700000000, -0.0001198200000000, -0.0003499700000000 ] - [ -0.0002370800000000, 0.0000735000000000, -0.0003022100000000 ] - [ 0.0000628400000000, -0.0000330600000000, -0.0002506100000000 ] - [ -0.0000548800000000, -0.0002420700000000, -0.0003022100000000 ] - [ 0.0002954200000000, 0.0007316300000000, -0.0004140100000000 ] - [ 0.0174477500000000, 0.0100734600000000, -0.1168971800000000 ] - [ 0.0007813200000000, -0.0001099800000000, -0.0004140100000000 ] - [ -0.0020258600000000, -0.0011696300000000, 0.0001417900000000 ] - [ 0.0000270700000000, -0.0001703300000000, -0.0005241400000000 ] - [ -0.0000229400000000, -0.0000132400000000, -0.0004064100000000 ] - [ -0.0001339800000000, 0.0001086100000000, -0.0005241400000000 ] - [ -0.0000498100000000, -0.0000287600000000, -0.0000900900000000 ] - [ 0.0002766500000000, 0.0000812700000000, -0.0001084400000000 ] - [ -0.0004208900000000, -0.0002430000000000, -0.0003095900000000 ] - [ 0.0002087000000000, 0.0001989500000000, -0.0001084400000000 ] - [ -0.0000640400000000, -0.0000369700000000, 0.0001577900000000 ] - [ 0.0001238800000000, 0.0000622200000000, 0.0005910600000000 ] - [ 0.0001158200000000, 0.0000761700000000, 0.0005910600000000 ] - [ 0.0012516800000000, 0.0007226500000000, 0.0057912000000000 ] - [ 0.0000928400000000, -0.0004237100000000, 0.0004600900000000 ] - [ -0.0003205200000000, 0.0002922600000000, 0.0004600900000000 ] - [ -0.0003848000000000, -0.0002221700000000, 0.0005094200000000 ] - [ -0.0008983700000000, 0.0009495500000000, 0.0001063200000000 ] - [ 0.0003731500000000, -0.0012527900000000, 0.0001063200000000 ] - [ -0.0003784900000000, -0.0002185200000000, 0.0005787900000000 ] - [ -0.0005527200000000, 0.0003126300000000, -0.0003308600000000 ] - [ -0.0003757900000000, 0.0002240000000000, 0.0001941300000000 ] - [ -0.0000777800000000, -0.0003821900000000, 0.0001384600000000 ] - [ 0.0011526400000000, 0.0006654700000000, -0.0005495800000000 ] - [ 0.0000061000000000, -0.0004374500000000, 0.0001941300000000 ] - [ -0.0196207300000000, -0.0113280300000000, 0.1591493600000000 ] - [ -0.0002461600000000, -0.0003496800000000, 0.0003330900000000 ] - [ -0.0001055500000000, -0.0000133800000000, -0.0001833400000000 ] - [ -0.0000643700000000, -0.0000847200000000, -0.0001833400000000 ] - [ -0.0003698800000000, 0.0001237400000000, 0.0001384600000000 ] - [ 0.0021616100000000, 0.0012480100000000, -0.0033261500000000 ] - [ -0.0000056100000000, -0.0006349900000000, -0.0003308600000000 ] - [ 0.0013115500000000, -0.0043477700000000, -0.0163296800000000 ] - [ -0.0031095000000000, 0.0033097200000000, -0.0163296800000000 ] - [ 0.0054051500000000, 0.0031206600000000, -0.0081094100000000 ] - [ -0.0004259100000000, -0.0000383400000000, 0.0003330900000000 ] - [ 0.0000448600000000, 0.0001792500000000, 0.0000061900000000 ] - [ 0.0000729600000000, 0.0000970400000000, 0.0002654600000000 ] - [ -0.0002765200000000, -0.0000385800000000, 0.0001069200000000 ] - [ 0.0000810500000000, 0.0000467900000000, -0.0003225800000000 ] - [ 0.0001205200000000, 0.0000146700000000, 0.0002654600000000 ] - [ -0.0000985500000000, -0.0000569000000000, -0.0001746800000000 ] - [ 0.0000473700000000, 0.0003087900000000, 0.0004494200000000 ] - [ -0.0000038600000000, 0.0002688900000000, -0.0000363500000000 ] - [ 0.0002309400000000, -0.0001377900000000, -0.0000363500000000 ] - [ -0.0001716700000000, -0.0002201800000000, 0.0001069200000000 ] - [ 0.0004494700000000, 0.0002595000000000, 0.0003294700000000 ] - [ 0.0001776700000000, -0.0000507800000000, 0.0000061900000000 ] - [ 0.0001073600000000, -0.0000842500000000, 0.0000737700000000 ] - [ -0.0000192900000000, 0.0001351000000000, 0.0000737700000000 ] - [ -0.0001091400000000, -0.0000630100000000, 0.0004163400000000 ] - [ 0.0002911000000000, -0.0001133700000000, 0.0004494200000000 ] - [ 0.0001391800000000, -0.0003215400000000, 0.0001829500000000 ] - [ -0.0004701000000000, 0.0002367000000000, 0.0002045000000000 ] - [ 0.0000993700000000, -0.0001337500000000, 0.0000230900000000 ] - [ 0.0000918600000000, 0.0000530400000000, -0.0005073900000000 ] - [ -0.0000300600000000, -0.0005254700000000, 0.0002045000000000 ] - [ -0.0000070200000000, -0.0000040500000000, -0.0001752900000000 ] - [ -0.0000196900000000, 0.0000328500000000, 0.0003507100000000 ] - [ 0.0000326100000000, 0.0001098100000000, -0.0001851600000000 ] - [ 0.0001114000000000, -0.0000266700000000, -0.0001851600000000 ] - [ -0.0000661500000000, 0.0001529300000000, 0.0000230900000000 ] - [ 0.0004380300000000, 0.0002528900000000, 0.0001995900000000 ] - [ -0.0002088700000000, 0.0002813000000000, 0.0001829500000000 ] - [ 0.0002017500000000, 0.0000558200000000, 0.0000895100000000 ] - [ 0.0001492200000000, 0.0001468100000000, 0.0000895100000000 ] - [ 0.0001661400000000, 0.0000959200000000, 0.0003252000000000 ] - [ 0.0000186100000000, -0.0000334700000000, 0.0003507100000000 ]- atom: 46 displacement: [ -0.0049999999994631, 0.0086602540381543, 0.0000000000000000 ] forces: - [ 0.0002903100000000, -0.0004302300000000, -0.0001515500000000 ] - [ -0.0000651800000000, 0.0008082800000000, -0.0004511200000000 ] - [ -0.0004452800000000, 0.0024667900000000, -0.0003478500000000 ] - [ -0.0011423900000000, -0.0002427900000000, -0.0005897200000000 ] - [ 0.0006691500000000, 0.0001486400000000, -0.0005163200000000 ] - [ 0.0002422900000000, -0.0005796400000000, -0.0003740100000000 ] - [ 0.0004174600000000, 0.0005318600000000, -0.0003648100000000 ] - [ 0.0004495900000000, -0.0004443500000000, -0.0002245200000000 ] - [ 0.0003376200000000, -0.0004247200000000, -0.0003512300000000 ] - [ -0.0000132300000000, -0.0003438900000000, -0.0003399900000000 ] - [ 0.0010302300000000, -0.0005374400000000, -0.0012304100000000 ] - [ -0.0012376500000000, 0.0030882100000000, -0.0014091300000000 ] - [ -0.0004317400000000, -0.0001983100000000, -0.0002644300000000 ] - [ -0.0002615900000000, -0.0000925900000000, -0.0002049200000000 ] - [ -0.0000612200000000, -0.0004819700000000, -0.0003979100000000 ] - [ -0.0001922700000000, 0.0001984800000000, -0.0003822600000000 ] - [ -0.0000862000000000, -0.0001931300000000, -0.0002668500000000 ] - [ -0.0002162400000000, -0.0003376000000000, -0.0003326200000000 ] - [ -0.0111885700000000, 0.1036293200000000, 0.0158027100000000 ] - [ -0.0000631600000000, 0.0030363100000000, -0.0001794100000000 ] - [ 0.0020682900000000, -0.0010716700000000, -0.0000479500000000 ] - [ -0.0015950400000000, -0.0022575800000000, -0.0009382700000000 ] - [ -0.0000042300000000, -0.0004944400000000, -0.0005353700000000 ] - [ 0.0012404700000000, -0.0001661800000000, -0.0001049800000000 ] - [ 0.0009856200000000, 0.0021059700000000, -0.0005650000000000 ] - [ 0.0002983500000000, 0.0005830800000000, 0.0002478600000000 ] - [ 0.0002716100000000, -0.0008940400000000, -0.0004710900000000 ] - [ -0.0013756100000000, -0.0007136700000000, -0.0001550500000000 ] - [ -0.0012588300000000, 0.0006268600000000, -0.0003418700000000 ] - [ 0.0001649400000000, -0.0027278900000000, 0.0004328600000000 ] - [ -0.0023595400000000, -0.0054985500000000, 0.0013565500000000 ] - [ 0.0015501100000000, -0.0017671700000000, 0.0005073000000000 ] - [ 0.0000349700000000, -0.0002455900000000, 0.0016633800000000 ] - [ -0.0002754100000000, -0.0016037000000000, 0.0007966600000000 ] - [ -0.0052132400000000, 0.0001693900000000, 0.0022253500000000 ] - [ 0.0011526000000000, 0.0004090900000000, 0.0006125300000000 ] - [ 0.0006183100000000, 0.0005811100000000, 0.0005889600000000 ] - [ -0.0004576200000000, 0.0007690100000000, 0.0007035200000000 ] - [ -0.0011680800000000, -0.0013042700000000, 0.0006321200000000 ] - [ 0.0044804700000000, 0.0042902400000000, -0.0000458800000000 ] - [ -0.0010049200000000, 0.0010259300000000, 0.0001132300000000 ] - [ 0.0006937200000000, -0.0002146000000000, -0.0001086800000000 ] - [ 0.0004931100000000, 0.0051382500000000, 0.0009090700000000 ] - [ 0.0001224500000000, 0.0017345100000000, 0.0008507800000000 ] - [ -0.0002557400000000, -0.0006181900000000, 0.0000659700000000 ] - [ 0.0209887100000000, -0.1405504600000000, -0.0200969500000000 ] - [ 0.0019195500000000, 0.0049396500000000, 0.0052746800000000 ] - [ -0.0003932100000000, 0.0004525400000000, -0.0004116800000000 ] - [ -0.0004985900000000, 0.0002416300000000, 0.0000558300000000 ] - [ 0.0009663000000000, 0.0019477300000000, 0.0006255300000000 ] - [ -0.0006767500000000, 0.0008801600000000, 0.0003330700000000 ] - [ -0.0040786600000000, -0.0013613600000000, -0.0024650900000000 ] - [ 0.0001865500000000, -0.0001882400000000, 0.0002517500000000 ] - [ -0.0011881200000000, -0.0012675600000000, 0.0006517500000000 ] - [ -0.0012197600000000, 0.0020809800000000, 0.0001983200000000 ] - [ -0.0000582800000000, 0.0005393700000000, -0.0001451400000000 ] - [ 0.0003970800000000, 0.0008834400000000, 0.0008158500000000 ] - [ -0.0008953300000000, 0.0009218500000000, 0.0003338000000000 ] - [ -0.0002427700000000, -0.0004321600000000, -0.0005509300000000 ] - [ 0.0002571800000000, 0.0003534000000000, 0.0002795300000000 ] - [ -0.0009855400000000, 0.0002414300000000, -0.0001684900000000 ] - [ -0.0001112000000000, 0.0006305100000000, 0.0005003900000000 ] - [ 0.0000087500000000, 0.0004612400000000, 0.0000491200000000 ] - [ -0.0000220000000000, -0.0007022200000000, 0.0003106300000000 ] - [ -0.0048717000000000, 0.0184570300000000, -0.0016512500000000 ] - [ 0.0000163100000000, -0.0000309000000000, 0.0002714900000000 ] - [ -0.0007436100000000, -0.0018126100000000, 0.0001213900000000 ] - [ -0.0009667700000000, 0.0000878800000000, -0.0001904900000000 ] - [ -0.0007833900000000, 0.0001917800000000, -0.0001733100000000 ] - [ -0.0011870500000000, 0.0010252400000000, 0.0000411200000000 ] - [ -0.0002753400000000, -0.0007112200000000, 0.0005607400000000 ] - [ -0.0000123700000000, 0.0002962400000000, -0.0000158300000000 ] - [ -0.0004233900000000, 0.0000518800000000, 0.0002903500000000 ] - [ 0.0016495400000000, -0.0011223200000000, -0.0011142000000000 ] - [ -0.0000872400000000, 0.0017446700000000, -0.0006036100000000 ] - [ -0.0001258900000000, -0.0008337700000000, 0.0002476000000000 ] - [ 0.0002951600000000, 0.0002274900000000, -0.0003673200000000 ] - [ -0.0001097500000000, 0.0006173700000000, 0.0005288900000000 ] - [ -0.0001274600000000, 0.0003266300000000, -0.0002412600000000 ] - [ 0.0007004100000000, -0.0000465600000000, -0.0001482200000000 ] - [ 0.0000918100000000, 0.0006384200000000, -0.0001981200000000 ] - [ 0.0009490800000000, 0.0010554400000000, 0.0000975500000000 ] - [ 0.0008095900000000, -0.0001393300000000, -0.0002057300000000 ] - [ 0.0005989700000000, 0.0004082700000000, 0.0001922100000000 ] - [ 0.0005699600000000, 0.0005947900000000, 0.0002615200000000 ] - [ 0.0007472900000000, 0.0009941300000000, 0.0002452700000000 ] - [ 0.0016932300000000, 0.0004504100000000, 0.0003935900000000 ]- atom: 46 displacement: [ 0.0049999999994631, -0.0086602540381543, 0.0000000000000000 ] forces: - [ -0.0005561000000000, 0.0006296300000000, -0.0003616200000000 ] - [ 0.0003494500000000, -0.0006332800000000, -0.0001604200000000 ] - [ 0.0004963200000000, -0.0028117300000000, -0.0001789300000000 ] - [ 0.0008975700000000, 0.0003559200000000, -0.0001480700000000 ] - [ -0.0003708200000000, 0.0000197500000000, -0.0000875700000000 ] - [ -0.0002610300000000, 0.0002934700000000, -0.0003496900000000 ] - [ -0.0006825800000000, -0.0003516100000000, -0.0002375600000000 ] - [ -0.0002089500000000, 0.0006006900000000, -0.0005213400000000 ] - [ -0.0003241600000000, 0.0000823500000000, -0.0002586300000000 ] - [ -0.0002838500000000, 0.0004757300000000, -0.0001702600000000 ] - [ -0.0007638400000000, 0.0006729800000000, 0.0004840400000000 ] - [ 0.0011560900000000, -0.0033994600000000, 0.0008457100000000 ] - [ 0.0002064700000000, 0.0003448900000000, -0.0004709600000000 ] - [ 0.0005384800000000, 0.0002878800000000, -0.0003179000000000 ] - [ 0.0000701600000000, 0.0001824600000000, -0.0003448100000000 ] - [ -0.0000953400000000, -0.0000530200000000, -0.0002184700000000 ] - [ 0.0004080100000000, 0.0003386500000000, -0.0002486900000000 ] - [ 0.0002029100000000, 0.0000037900000000, -0.0002562300000000 ] - [ 0.0116205200000000, -0.0983666700000000, -0.0154856800000000 ] - [ -0.0001578500000000, -0.0032140400000000, -0.0006168300000000 ] - [ -0.0018522500000000, 0.0009408200000000, -0.0007111800000000 ] - [ 0.0016524300000000, 0.0022674400000000, 0.0014429700000000 ] - [ 0.0000087300000000, 0.0007514700000000, -0.0002585200000000 ] - [ -0.0014435100000000, 0.0000393200000000, -0.0006965600000000 ] - [ -0.0007611000000000, -0.0022083400000000, -0.0002257200000000 ] - [ -0.0003103300000000, -0.0005736800000000, 0.0002135300000000 ] - [ -0.0002747100000000, 0.0011410700000000, -0.0003343300000000 ] - [ 0.0011290700000000, 0.0005695800000000, -0.0005975300000000 ] - [ 0.0014679900000000, -0.0007512200000000, -0.0004643100000000 ] - [ -0.0001681200000000, 0.0027111200000000, 0.0000739000000000 ] - [ 0.0023361900000000, 0.0059374500000000, -0.0001790000000000 ] - [ -0.0011260900000000, 0.0015138600000000, 0.0006601800000000 ] - [ -0.0002836800000000, -0.0000841500000000, -0.0005709200000000 ] - [ 0.0002852900000000, 0.0020736400000000, 0.0002792400000000 ] - [ 0.0055958000000000, -0.0004746000000000, -0.0011270800000000 ] - [ -0.0015684500000000, -0.0006409600000000, 0.0004083800000000 ] - [ -0.0006329000000000, -0.0000927600000000, 0.0004331000000000 ] - [ 0.0008711700000000, -0.0010158300000000, 0.0003152100000000 ] - [ 0.0007306200000000, 0.0010466300000000, 0.0005362400000000 ] - [ -0.0042352300000000, -0.0043055900000000, 0.0001701800000000 ] - [ 0.0002137700000000, -0.0005670100000000, 0.0003113200000000 ] - [ -0.0008626500000000, 0.0001174200000000, 0.0002186800000000 ] - [ -0.0005069600000000, -0.0051890600000000, -0.0020485700000000 ] - [ -0.0001300700000000, -0.0026088600000000, -0.0004273600000000 ] - [ 0.0000661100000000, 0.0004869800000000, -0.0003895600000000 ] - [ -0.0215345700000000, 0.1352850600000000, 0.0198628000000000 ] - [ -0.0018672400000000, -0.0046486000000000, -0.0055124300000000 ] - [ 0.0005900500000000, -0.0005669900000000, 0.0000823900000000 ] - [ 0.0003240900000000, -0.0003344100000000, 0.0000544400000000 ] - [ -0.0002479600000000, -0.0015311000000000, -0.0002160200000000 ] - [ 0.0006716000000000, -0.0006813100000000, -0.0002006900000000 ] - [ 0.0042983500000000, 0.0012706400000000, 0.0026377100000000 ] - [ -0.0002127400000000, 0.0003981200000000, -0.0001271200000000 ] - [ 0.0011022600000000, 0.0012269400000000, 0.0001369900000000 ] - [ 0.0013129500000000, -0.0021490100000000, 0.0006004900000000 ] - [ 0.0002285500000000, -0.0006256600000000, 0.0002803400000000 ] - [ -0.0011824200000000, -0.0004222200000000, -0.0004029600000000 ] - [ 0.0007261500000000, -0.0010226500000000, -0.0002042600000000 ] - [ 0.0002429000000000, 0.0004303200000000, -0.0005474100000000 ] - [ -0.0002756600000000, -0.0011974600000000, 0.0001260600000000 ] - [ 0.0008006600000000, -0.0003689600000000, -0.0001645400000000 ] - [ 0.0001106300000000, -0.0005197300000000, 0.0002891200000000 ] - [ 0.0000132100000000, -0.0002283300000000, -0.0003745900000000 ] - [ 0.0002126600000000, 0.0005916700000000, -0.0006317300000000 ] - [ 0.0045336000000000, -0.0181562100000000, 0.0017131200000000 ] - [ 0.0007306500000000, 0.0004714200000000, 0.0001558100000000 ] - [ 0.0007421500000000, 0.0020142400000000, 0.0000221100000000 ] - [ 0.0011298800000000, -0.0001930600000000, 0.0003053600000000 ] - [ 0.0007680200000000, 0.0000064100000000, 0.0002840600000000 ] - [ 0.0011033900000000, -0.0010540100000000, 0.0007492000000000 ] - [ 0.0003799300000000, 0.0006475800000000, 0.0002332000000000 ] - [ 0.0001924000000000, -0.0003918300000000, 0.0001331800000000 ] - [ -0.0003388800000000, 0.0003884700000000, 0.0001394400000000 ] - [ -0.0017798800000000, 0.0010111300000000, 0.0012240700000000 ] - [ 0.0000895500000000, -0.0017376200000000, -0.0005158100000000 ] - [ 0.0001187400000000, -0.0000350200000000, 0.0001790900000000 ] - [ -0.0004852500000000, -0.0003616700000000, 0.0000307400000000 ] - [ 0.0001117200000000, -0.0005328500000000, 0.0002664300000000 ] - [ 0.0001549500000000, -0.0001079300000000, -0.0000928900000000 ] - [ -0.0005173900000000, -0.0000532000000000, -0.0001803900000000 ] - [ -0.0002719700000000, -0.0007255900000000, 0.0003324200000000 ] - [ -0.0001816000000000, -0.0005975300000000, 0.0003172300000000 ] - [ -0.0008045000000000, 0.0003419900000000, 0.0003180100000000 ] - [ -0.0004219400000000, -0.0004959500000000, -0.0000541800000000 ] - [ -0.0005706900000000, -0.0003884000000000, -0.0001277300000000 ] - [ -0.0008268300000000, -0.0010219900000000, 0.0005502000000000 ] - [ -0.0016121000000000, -0.0004778200000000, 0.0004003200000000 ]- atom: 46 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000957000000000, 0.0000589000000000, -0.0002477900000000 ] - [ 0.0001849900000000, 0.0000951700000000, -0.0002648400000000 ] - [ -0.0010217400000000, -0.0006182200000000, 0.0002576300000000 ] - [ -0.0006898500000000, -0.0001131300000000, 0.0001239900000000 ] - [ 0.0002007900000000, 0.0000881300000000, -0.0002988800000000 ] - [ 0.0000276700000000, -0.0002139700000000, -0.0003629000000000 ] - [ -0.0001849900000000, 0.0000951700000000, -0.0002648400000000 ] - [ 0.0002067000000000, 0.0000700200000000, -0.0003527600000000 ] - [ 0.0000357800000000, -0.0002144900000000, -0.0003197100000000 ] - [ -0.0000668800000000, 0.0000367900000000, -0.0002534600000000 ] - [ 0.0006898500000000, -0.0001131300000000, 0.0001239900000000 ] - [ 0.0010217400000000, -0.0006182200000000, 0.0002576300000000 ] - [ -0.0002067000000000, 0.0000700200000000, -0.0003527600000000 ] - [ 0.0000957000000000, 0.0000589000000000, -0.0002477900000000 ] - [ -0.0000276700000000, -0.0002139700000000, -0.0003629000000000 ] - [ -0.0002007900000000, 0.0000881300000000, -0.0002988800000000 ] - [ 0.0000668800000000, 0.0000367900000000, -0.0002534600000000 ] - [ -0.0000357800000000, -0.0002144900000000, -0.0003197100000000 ] - [ 0.0000000000000000, 0.0185306600000000, 0.0202277100000000 ] - [ -0.0001746600000000, 0.0006909500000000, -0.0008559200000000 ] - [ 0.0003871300000000, -0.0002247600000000, -0.0002838600000000 ] - [ 0.0000000000000000, 0.0004439800000000, 0.0015000800000000 ] - [ 0.0000000000000000, -0.0000670300000000, -0.0004212000000000 ] - [ 0.0001381500000000, 0.0001003700000000, -0.0005804700000000 ] - [ 0.0001746600000000, 0.0006909500000000, -0.0008559200000000 ] - [ 0.0000000000000000, -0.0000212700000000, 0.0001897900000000 ] - [ 0.0000000000000000, -0.0000256300000000, -0.0004767400000000 ] - [ -0.0003871300000000, -0.0002247600000000, -0.0002838600000000 ] - [ -0.0001381500000000, 0.0001003700000000, -0.0005804700000000 ] - [ 0.0000000000000000, -0.0008688800000000, 0.0000485500000000 ] - [ 0.0000000000000000, -0.0006615500000000, -0.0019872400000000 ] - [ 0.0005816200000000, -0.0003532400000000, 0.0005939700000000 ] - [ 0.0015376500000000, -0.0000472300000000, 0.0017834800000000 ] - [ 0.0000000000000000, -0.0006131600000000, 0.0006913200000000 ] - [ -0.0015376500000000, -0.0000472300000000, 0.0017834800000000 ] - [ -0.0001363700000000, -0.0001645600000000, 0.0005318600000000 ] - [ 0.0000000000000000, 0.0003899800000000, 0.0004416300000000 ] - [ 0.0001363700000000, -0.0001645600000000, 0.0005318600000000 ] - [ -0.0005816200000000, -0.0003532400000000, 0.0005939700000000 ] - [ -0.0018541500000000, -0.0043506400000000, -0.0026286000000000 ] - [ -0.0005612200000000, 0.0004032800000000, 0.0002069500000000 ] - [ 0.0000779700000000, -0.0000668700000000, 0.0000536000000000 ] - [ 0.0000000000000000, 0.0023900000000000, -0.0012515700000000 ] - [ 0.0000000000000000, 0.0001478500000000, 0.0013277800000000 ] - [ -0.0002620800000000, -0.0000758400000000, -0.0000900200000000 ] - [ 0.0000000000000000, -0.0229481300000000, -0.0275583600000000 ] - [ 0.0000000000000000, 0.0126601300000000, 0.0083341500000000 ] - [ -0.0000083300000000, -0.0000136100000000, -0.0002114300000000 ] - [ -0.0001398400000000, -0.0000387100000000, 0.0001087000000000 ] - [ 0.0006771500000000, 0.0002880600000000, 0.0007589800000000 ] - [ -0.0001644100000000, 0.0002089400000000, 0.0001127000000000 ] - [ -0.0002522800000000, -0.0001895400000000, -0.0001011700000000 ] - [ 0.0004329000000000, -0.0006434100000000, 0.0005173900000000 ] - [ 0.0003063200000000, -0.0002272600000000, 0.0004763100000000 ] - [ -0.0001028800000000, 0.0001180000000000, 0.0003546700000000 ] - [ 0.0000006400000000, 0.0001927500000000, -0.0000653400000000 ] - [ -0.0006771500000000, 0.0002880600000000, 0.0007589800000000 ] - [ -0.0002495200000000, 0.0000260400000000, 0.0000961000000000 ] - [ 0.0000000000000000, 0.0000368400000000, -0.0005008200000000 ] - [ 0.0000000000000000, -0.0002622800000000, -0.0002406800000000 ] - [ -0.0000292200000000, -0.0001523900000000, -0.0001111000000000 ] - [ 0.0000000000000000, 0.0002060600000000, 0.0004244400000000 ] - [ 0.0000000000000000, 0.0002082000000000, -0.0000807500000000 ] - [ 0.0002620800000000, -0.0000758400000000, -0.0000900200000000 ] - [ 0.0018541500000000, -0.0043506400000000, -0.0026286000000000 ] - [ 0.0003763500000000, 0.0002346600000000, 0.0002190500000000 ] - [ -0.0004329000000000, -0.0006434100000000, 0.0005173900000000 ] - [ -0.0000779700000000, -0.0000668700000000, 0.0000536000000000 ] - [ -0.0001278900000000, 0.0000956000000000, 0.0000730600000000 ] - [ -0.0002929800000000, -0.0000629900000000, 0.0004792300000000 ] - [ -0.0003063200000000, -0.0002272600000000, 0.0004763100000000 ] - [ 0.0001398400000000, -0.0000387100000000, 0.0001087000000000 ] - [ -0.0003763500000000, 0.0002346600000000, 0.0002190500000000 ] - [ 0.0002522800000000, -0.0001895400000000, -0.0001011700000000 ] - [ 0.0000000000000000, 0.0006708200000000, -0.0005777200000000 ] - [ 0.0000000000000000, -0.0004130100000000, 0.0002207700000000 ] - [ 0.0000083300000000, -0.0000136100000000, -0.0002114300000000 ] - [ 0.0000000000000000, 0.0001655900000000, 0.0004274000000000 ] - [ 0.0000000000000000, 0.0001572200000000, -0.0001774100000000 ] - [ 0.0000292200000000, -0.0001523900000000, -0.0001111000000000 ] - [ -0.0000006400000000, 0.0001927500000000, -0.0000653400000000 ] - [ 0.0005612200000000, 0.0004032800000000, 0.0002069500000000 ] - [ 0.0001278900000000, 0.0000956000000000, 0.0000730600000000 ] - [ 0.0002495200000000, 0.0000260400000000, 0.0000961000000000 ] - [ 0.0001644100000000, 0.0002089400000000, 0.0001127000000000 ] - [ 0.0001028800000000, 0.0001180000000000, 0.0003546700000000 ] - [ 0.0002929800000000, -0.0000629900000000, 0.0004792300000000 ]- atom: 46 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001758200000000, 0.0001413000000000, -0.0002695300000000 ] - [ 0.0000859200000000, 0.0000783900000000, -0.0003385900000000 ] - [ 0.0011328500000000, 0.0002925400000000, -0.0008523300000000 ] - [ 0.0004380900000000, 0.0002346800000000, -0.0008543400000000 ] - [ 0.0000883900000000, 0.0000614500000000, -0.0003011100000000 ] - [ -0.0000471800000000, -0.0000734500000000, -0.0003680900000000 ] - [ -0.0000859200000000, 0.0000783900000000, -0.0003385900000000 ] - [ 0.0000172700000000, 0.0000882800000000, -0.0003874800000000 ] - [ -0.0000249700000000, -0.0001210900000000, -0.0002767100000000 ] - [ -0.0002475300000000, 0.0001022100000000, -0.0002583400000000 ] - [ -0.0004380900000000, 0.0002346800000000, -0.0008543400000000 ] - [ -0.0011328500000000, 0.0002925400000000, -0.0008523300000000 ] - [ -0.0000172700000000, 0.0000882800000000, -0.0003874800000000 ] - [ 0.0001758200000000, 0.0001413000000000, -0.0002695300000000 ] - [ 0.0000471800000000, -0.0000734500000000, -0.0003680900000000 ] - [ -0.0000883900000000, 0.0000614500000000, -0.0003011100000000 ] - [ 0.0002475300000000, 0.0001022100000000, -0.0002583400000000 ] - [ 0.0000249700000000, -0.0001210900000000, -0.0002767100000000 ] - [ 0.0000000000000000, -0.0184536400000000, -0.0211953700000000 ] - [ -0.0000559100000000, -0.0008224100000000, 0.0000644200000000 ] - [ -0.0001699600000000, 0.0000982800000000, -0.0004729500000000 ] - [ 0.0000000000000000, -0.0004694600000000, -0.0010726300000000 ] - [ 0.0000000000000000, 0.0003333800000000, -0.0003708900000000 ] - [ -0.0003580700000000, -0.0002270100000000, -0.0002265600000000 ] - [ 0.0000559100000000, -0.0008224100000000, 0.0000644200000000 ] - [ 0.0000000000000000, 0.0000259800000000, 0.0002679000000000 ] - [ 0.0000000000000000, 0.0002750800000000, -0.0003284000000000 ] - [ 0.0001699600000000, 0.0000982800000000, -0.0004729500000000 ] - [ 0.0003580700000000, -0.0002270100000000, -0.0002265600000000 ] - [ 0.0000000000000000, 0.0008691900000000, 0.0004526500000000 ] - [ 0.0000000000000000, 0.0011552500000000, 0.0031220300000000 ] - [ -0.0001627600000000, 0.0001142300000000, 0.0005644300000000 ] - [ -0.0019993400000000, -0.0001999900000000, -0.0007547200000000 ] - [ 0.0000000000000000, 0.0011144800000000, 0.0003841200000000 ] - [ 0.0019993400000000, -0.0001999900000000, -0.0007547200000000 ] - [ -0.0002862800000000, -0.0000773500000000, 0.0004754400000000 ] - [ 0.0000000000000000, 0.0000920700000000, 0.0005680600000000 ] - [ 0.0002862800000000, -0.0000773500000000, 0.0004754400000000 ] - [ 0.0001627600000000, 0.0001142300000000, 0.0005644300000000 ] - [ 0.0020187800000000, 0.0042009000000000, 0.0027740300000000 ] - [ -0.0002099600000000, 0.0000477800000000, 0.0002119800000000 ] - [ -0.0002520400000000, -0.0000368700000000, 0.0000609000000000 ] - [ 0.0000000000000000, -0.0023664000000000, 0.0002341500000000 ] - [ 0.0000000000000000, -0.0010279600000000, -0.0009040700000000 ] - [ 0.0000779000000000, -0.0000439700000000, -0.0002290100000000 ] - [ 0.0000000000000000, 0.0231596900000000, 0.0286290700000000 ] - [ 0.0000000000000000, -0.0122729600000000, -0.0085888900000000 ] - [ 0.0002079400000000, -0.0001147200000000, -0.0001125800000000 ] - [ -0.0000384900000000, -0.0000537800000000, 0.0000037500000000 ] - [ 0.0000731900000000, 0.0001397700000000, -0.0003246600000000 ] - [ 0.0001734900000000, -0.0000108400000000, 0.0000162600000000 ] - [ 0.0004220300000000, 0.0000840700000000, 0.0002345700000000 ] - [ -0.0004355500000000, 0.0008528200000000, -0.0003782600000000 ] - [ -0.0003983700000000, 0.0001757900000000, 0.0003140400000000 ] - [ 0.0001982400000000, -0.0001686200000000, 0.0004449900000000 ] - [ 0.0001800800000000, -0.0002877100000000, 0.0002018600000000 ] - [ -0.0000731900000000, 0.0001397700000000, -0.0003246600000000 ] - [ 0.0000821200000000, -0.0001278400000000, 0.0000350700000000 ] - [ 0.0000000000000000, -0.0000335000000000, -0.0005820400000000 ] - [ 0.0000000000000000, -0.0006087800000000, 0.0006718500000000 ] - [ -0.0001474400000000, 0.0000353300000000, -0.0002130300000000 ] - [ 0.0000000000000000, -0.0001008600000000, 0.0003641900000000 ] - [ 0.0000000000000000, 0.0000194700000000, -0.0002393500000000 ] - [ -0.0000779000000000, -0.0000439700000000, -0.0002290100000000 ] - [ -0.0020187800000000, 0.0042009000000000, 0.0027740300000000 ] - [ 0.0003748500000000, 0.0002046100000000, 0.0002071200000000 ] - [ 0.0004355500000000, 0.0008528200000000, -0.0003782600000000 ] - [ 0.0002520400000000, -0.0000368700000000, 0.0000609000000000 ] - [ 0.0001222900000000, 0.0001068300000000, 0.0000392500000000 ] - [ 0.0002249400000000, 0.0000198000000000, 0.0003172100000000 ] - [ 0.0003983700000000, 0.0001757900000000, 0.0003140400000000 ] - [ 0.0000384900000000, -0.0000537800000000, 0.0000037500000000 ] - [ -0.0003748500000000, 0.0002046100000000, 0.0002071200000000 ] - [ -0.0004220300000000, 0.0000840700000000, 0.0002345700000000 ] - [ 0.0000000000000000, -0.0006724100000000, -0.0005287300000000 ] - [ 0.0000000000000000, -0.0004463100000000, 0.0002043100000000 ] - [ -0.0002079400000000, -0.0001147200000000, -0.0001125800000000 ] - [ 0.0000000000000000, -0.0000816500000000, 0.0003670400000000 ] - [ 0.0000000000000000, 0.0000625300000000, -0.0001490800000000 ] - [ 0.0001474400000000, 0.0000353300000000, -0.0002130300000000 ] - [ -0.0001800800000000, -0.0002877100000000, 0.0002018600000000 ] - [ 0.0002099600000000, 0.0000477800000000, 0.0002119800000000 ] - [ -0.0001222900000000, 0.0001068300000000, 0.0000392500000000 ] - [ -0.0000821200000000, -0.0001278400000000, 0.0000350700000000 ] - [ -0.0001734900000000, -0.0000108400000000, 0.0000162600000000 ] - [ -0.0001982400000000, -0.0001686200000000, 0.0004449900000000 ] - [ -0.0002249400000000, 0.0000198000000000, 0.0003172100000000 ]