# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb778ab0-f622-4407-940b-28bbb5858cc0/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 LiAlAs2O7 / C2 (5) / materials id 547017](https://mdr.nims.go.jp/datasets/7486609b-528d-4bd0-b770-c6fc5c310715) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.285197360000000, -4.008896375000000, -0.001048745000000 ] # a - [ 3.285197360000000, 4.008896375000000, -0.001048745000000 ] # b - [ -1.131965870000000, 0.000000000000000, 4.505987260000000 ] # c points: - symbol: O # 1 coordinates: [ 0.359746650000000, 0.147447990000000, 0.156892720000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.546223040000000, 0.659769080000000, 0.269894520000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.624776810000000, 0.072997170000000, 0.735214740000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.058646010000000, 0.941353990000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.340230920000000, 0.453776960000000, 0.730105480000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.927002830000000, 0.375223190000000, 0.264785260000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.852552010000000, 0.640253350000000, 0.843107280000000 ] mass: 15.999400 - symbol: As # 8 coordinates: [ 0.179942190000000, 0.252378930000000, 0.405566280000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.747621070000000, 0.820057810000000, 0.594433720000000 ] mass: 74.921600 - symbol: Al # 10 coordinates: [ 0.622065770000000, 0.377934230000000, 0.000000000000000 ] mass: 26.981539 - symbol: Li # 11 coordinates: [ 0.246363600000000, 0.753636400000000, 0.000000000000000 ] mass: 6.941000 reciprocal_lattice: # without 2pi - [ 0.152210064217641, -0.124722605233217, 0.038237258079793 ] # a* - [ 0.152210064217641, 0.124722605233217, 0.038237258079793 ] # b* - [ 0.000070852194907, 0.000000000000000, 0.221944746969047 ] # c*unit_cell: lattice: - [ 6.570394720000000, 0.000000000000000, -0.002097490000000 ] # a - [ 0.000000000000000, 8.017792750000000, 0.000000000000000 ] # b - [ -1.131965870000000, 0.000000000000000, 4.505987260000000 ] # c points: - symbol: O # 1 coordinates: [ 0.253597320000000, 0.893850670000000, 0.156892720000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.602996060000000, 0.056773020000000, 0.269894520000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.348886990000000, 0.724110180000000, 0.735214740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.441353990000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.397003940000000, 0.056773020000000, 0.730105480000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.651113010000000, 0.724110180000000, 0.264785260000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.746402680000000, 0.893850670000000, 0.843107280000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.753597320000000, 0.393850670000000, 0.156892720000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.102996060000000, 0.556773020000000, 0.269894520000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 10 coordinates: [ 0.848886990000000, 0.224110180000000, 0.735214740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.941353990000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 12 coordinates: [ 0.897003940000000, 0.556773020000000, 0.730105480000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 13 coordinates: [ 0.151113010000000, 0.224110180000000, 0.264785260000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 14 coordinates: [ 0.246402680000000, 0.393850670000000, 0.843107280000000 ] mass: 15.999400 reduced_to: 7 - symbol: As # 15 coordinates: [ 0.216160560000000, 0.036218370000000, 0.405566280000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.783839440000000, 0.036218370000000, 0.594433720000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.716160560000000, 0.536218370000000, 0.405566280000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 18 coordinates: [ 0.283839440000000, 0.536218370000000, 0.594433720000000 ] mass: 74.921600 reduced_to: 16 - symbol: Al # 19 coordinates: [ 0.500000000000000, 0.877934230000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.000000000000000, 0.377934230000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.500000000000000, 0.253636400000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.753636400000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 21supercell: lattice: - [ 13.140789440000001, 0.000000000000000, -0.004194980000000 ] # a - [ 0.000000000000000, 8.017792750000000, 0.000000000000000 ] # b - [ -2.263931740000000, 0.000000000000000, 9.011974520000001 ] # c points: - symbol: O # 1 coordinates: [ 0.126798660000000, 0.893850670000000, 0.078446360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.626798660000000, 0.893850670000000, 0.078446360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.126798660000000, 0.893850670000000, 0.578446360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.626798660000000, 0.893850670000000, 0.578446360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.301498030000000, 0.056773020000000, 0.134947260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.801498030000000, 0.056773020000000, 0.134947260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.301498030000000, 0.056773020000000, 0.634947260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.801498030000000, 0.056773020000000, 0.634947260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.174443495000000, 0.724110180000000, 0.367607370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.674443495000000, 0.724110180000000, 0.367607370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.174443495000000, 0.724110180000000, 0.867607370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.674443495000000, 0.724110180000000, 0.867607370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.250000000000000, 0.441353990000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.750000000000000, 0.441353990000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.250000000000000, 0.441353990000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.750000000000000, 0.441353990000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.198501970000000, 0.056773020000000, 0.365052740000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.698501970000000, 0.056773020000000, 0.365052740000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.198501970000000, 0.056773020000000, 0.865052740000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.698501970000000, 0.056773020000000, 0.865052740000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.325556505000000, 0.724110180000000, 0.132392630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.825556505000000, 0.724110180000000, 0.132392630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.325556505000000, 0.724110180000000, 0.632392630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.825556505000000, 0.724110180000000, 0.632392630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.373201340000000, 0.893850670000000, 0.421553640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.873201340000000, 0.893850670000000, 0.421553640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.373201340000000, 0.893850670000000, 0.921553640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.873201340000000, 0.893850670000000, 0.921553640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.376798660000000, 0.393850670000000, 0.078446360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 30 coordinates: [ 0.876798660000000, 0.393850670000000, 0.078446360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 31 coordinates: [ 0.376798660000000, 0.393850670000000, 0.578446360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 32 coordinates: [ 0.876798660000000, 0.393850670000000, 0.578446360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 33 coordinates: [ 0.051498030000000, 0.556773020000000, 0.134947260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 34 coordinates: [ 0.551498030000000, 0.556773020000000, 0.134947260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 35 coordinates: [ 0.051498030000000, 0.556773020000000, 0.634947260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 36 coordinates: [ 0.551498030000000, 0.556773020000000, 0.634947260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 37 coordinates: [ 0.424443495000000, 0.224110180000000, 0.367607370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 38 coordinates: [ 0.924443495000000, 0.224110180000000, 0.367607370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 39 coordinates: [ 0.424443495000000, 0.224110180000000, 0.867607370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 40 coordinates: [ 0.924443495000000, 0.224110180000000, 0.867607370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.941353990000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.941353990000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.941353990000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.941353990000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 45 coordinates: [ 0.448501970000000, 0.556773020000000, 0.365052740000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 46 coordinates: [ 0.948501970000000, 0.556773020000000, 0.365052740000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 47 coordinates: [ 0.448501970000000, 0.556773020000000, 0.865052740000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 48 coordinates: [ 0.948501970000000, 0.556773020000000, 0.865052740000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 49 coordinates: [ 0.075556505000000, 0.224110180000000, 0.132392630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 50 coordinates: [ 0.575556505000000, 0.224110180000000, 0.132392630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 51 coordinates: [ 0.075556505000000, 0.224110180000000, 0.632392630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 52 coordinates: [ 0.575556505000000, 0.224110180000000, 0.632392630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 53 coordinates: [ 0.123201340000000, 0.393850670000000, 0.421553640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.623201340000000, 0.393850670000000, 0.421553640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.123201340000000, 0.393850670000000, 0.921553640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 56 coordinates: [ 0.623201340000000, 0.393850670000000, 0.921553640000000 ] mass: 15.999400 reduced_to: 25 - symbol: As # 57 coordinates: [ 0.108080280000000, 0.036218370000000, 0.202783140000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.608080280000000, 0.036218370000000, 0.202783140000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.108080280000000, 0.036218370000000, 0.702783140000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.608080280000000, 0.036218370000000, 0.702783140000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.391919720000000, 0.036218370000000, 0.297216860000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.891919720000000, 0.036218370000000, 0.297216860000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.391919720000000, 0.036218370000000, 0.797216860000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.891919720000000, 0.036218370000000, 0.797216860000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.358080280000000, 0.536218370000000, 0.202783140000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 66 coordinates: [ 0.858080280000000, 0.536218370000000, 0.202783140000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 67 coordinates: [ 0.358080280000000, 0.536218370000000, 0.702783140000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 68 coordinates: [ 0.858080280000000, 0.536218370000000, 0.702783140000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 69 coordinates: [ 0.141919720000000, 0.536218370000000, 0.297216860000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 70 coordinates: [ 0.641919720000000, 0.536218370000000, 0.297216860000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 71 coordinates: [ 0.141919720000000, 0.536218370000000, 0.797216860000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 72 coordinates: [ 0.641919720000000, 0.536218370000000, 0.797216860000000 ] mass: 74.921600 reduced_to: 61 - symbol: Al # 73 coordinates: [ 0.250000000000000, 0.877934230000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.750000000000000, 0.877934230000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.250000000000000, 0.877934230000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.750000000000000, 0.877934230000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.000000000000000, 0.377934230000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 78 coordinates: [ 0.500000000000000, 0.377934230000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 79 coordinates: [ 0.000000000000000, 0.377934230000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 80 coordinates: [ 0.500000000000000, 0.377934230000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Li # 81 coordinates: [ 0.250000000000000, 0.253636400000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 82 coordinates: [ 0.750000000000000, 0.253636400000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 83 coordinates: [ 0.250000000000000, 0.253636400000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 84 coordinates: [ 0.750000000000000, 0.253636400000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 85 coordinates: [ 0.000000000000000, 0.753636400000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 86 coordinates: [ 0.500000000000000, 0.753636400000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 87 coordinates: [ 0.000000000000000, 0.753636400000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 81 - symbol: Li # 88 coordinates: [ 0.500000000000000, 0.753636400000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 81born_effective_charge:- # 1 (O) - [ -1.891546630000000, 0.158487520000000, 0.355620520000000 ] - [ 0.334126590000000, -1.503980360000000, -0.362861460000000 ] - [ 0.330210190000000, -0.348981420000000, -1.606713820000000 ]- # 2 (O) - [ -1.703429470000000, -0.004109590000000, -0.475296970000000 ] - [ -0.063038100000000, -1.434797190000000, -0.087398670000000 ] - [ -0.362052550000000, -0.205038680000000, -2.069224460000000 ]- # 3 (O) - [ -1.275971890000000, -0.188672580000000, -0.172983850000000 ] - [ -0.362692470000000, -2.367101740000000, -0.684330730000000 ] - [ -0.196622700000000, -0.666005070000000, -1.588194420000000 ]- # 4 (O) - [ -3.097541810000000, -0.000000000000000, 0.579897700000000 ] - [ 0.000000000000000, -1.139514030000000, -0.000000000000000 ] - [ 0.523404320000000, 0.000000000000000, -1.130517530000000 ]- # 5 (O) - [ -1.703429470000000, 0.004109590000000, -0.475296970000000 ] - [ 0.063038100000000, -1.434797190000000, 0.087398670000000 ] - [ -0.362052550000000, 0.205038680000000, -2.069224460000000 ]- # 6 (O) - [ -1.275971890000000, 0.188672580000000, -0.172983850000000 ] - [ 0.362692470000000, -2.367101740000000, 0.684330730000000 ] - [ -0.196622700000000, 0.666005070000000, -1.588194420000000 ]- # 7 (O) - [ -1.891546630000000, -0.158487520000000, 0.355620520000000 ] - [ -0.334126590000000, -1.503980360000000, 0.362861460000000 ] - [ 0.330210190000000, 0.348981420000000, -1.606713820000000 ]- # 8 (As) - [ 4.273322870000000, 0.276500380000000, -0.144626520000000 ] - [ -0.350024540000000, 3.584048850000000, -0.257397520000000 ] - [ 0.026939870000000, -0.310677690000000, 3.332313060000000 ]- # 9 (As) - [ 4.273322870000000, -0.276500380000000, -0.144626520000000 ] - [ 0.350024540000000, 3.584048850000000, 0.257397520000000 ] - [ 0.026939870000000, 0.310677690000000, 3.332313060000000 ]- # 10 (Al) - [ 3.254990610000000, -0.000000000000000, 0.221187680000000 ] - [ 0.000000000000000, 3.298556880000000, -0.000000000000000 ] - [ -0.303313610000000, -0.000000000000000, 3.749403460000000 ]- # 11 (Li) - [ 1.037801470000000, -0.000000000000000, 0.073488250000000 ] - [ 0.000000000000000, 1.284618030000000, -0.000000000000000 ] - [ 0.182959690000000, 0.000000000000000, 1.244753340000000 ]dielectric_constant: - [ 3.376481320000000, 0.000000000000000, -0.042122600000000 ] - [ 0.000000000000000, 3.286481080000000, 0.000000000000000 ] - [ -0.042197210000000, 0.000000000000000, 3.301350780000000 ]displacements:- atom: 1 displacement: [ 0.0099999994904500, 0.0000000000000000, -0.0000031923346808 ] forces: - [ -0.1613347300000000, 0.0398974800000000, 0.0744468700000000 ] - [ 0.0026633000000000, -0.0000733300000000, -0.0008226500000000 ] - [ -0.0017259200000000, -0.0006275800000000, -0.0024518900000000 ] - [ 0.0015548100000000, -0.0001120300000000, -0.0003488700000000 ] - [ 0.0253628000000000, 0.0147784300000000, 0.0133408300000000 ] - [ 0.0035939900000000, -0.0006775900000000, 0.0016955200000000 ] - [ 0.0000936200000000, -0.0001840300000000, -0.0009429300000000 ] - [ 0.0007245500000000, -0.0004588900000000, 0.0006510800000000 ] - [ -0.0026765900000000, -0.0003213100000000, -0.0008872900000000 ] - [ 0.0018917000000000, 0.0004788900000000, 0.0006448000000000 ] - [ 0.0000250100000000, -0.0082670500000000, -0.0082826100000000 ] - [ 0.0016677600000000, 0.0005806500000000, 0.0007167900000000 ] - [ -0.0042315100000000, -0.0012037700000000, 0.0011224000000000 ] - [ 0.0024187700000000, -0.0004448500000000, -0.0004634000000000 ] - [ -0.0003982700000000, -0.0011472500000000, -0.0004719500000000 ] - [ 0.0014867900000000, -0.0004275900000000, -0.0000943000000000 ] - [ -0.0069142500000000, 0.0012312300000000, 0.0002713900000000 ] - [ 0.0025953200000000, -0.0002321500000000, 0.0010979900000000 ] - [ 0.0009423400000000, 0.0053186000000000, -0.0131421500000000 ] - [ 0.0020490000000000, -0.0004417600000000, 0.0013559400000000 ] - [ 0.0083547600000000, -0.0105574800000000, 0.0039328400000000 ] - [ 0.0008377300000000, 0.0010708400000000, -0.0000250400000000 ] - [ -0.0007229300000000, -0.0002724200000000, -0.0003409300000000 ] - [ -0.0000333000000000, 0.0006978700000000, -0.0002274500000000 ] - [ -0.0007007800000000, -0.0006709400000000, 0.0027030400000000 ] - [ 0.0056924800000000, 0.0008793200000000, -0.0023018000000000 ] - [ 0.0021614400000000, 0.0002985700000000, -0.0012803900000000 ] - [ 0.0033317100000000, -0.0007993600000000, 0.0039995600000000 ] - [ 0.0008577100000000, -0.0007666600000000, -0.0007588400000000 ] - [ 0.0008677900000000, -0.0004958200000000, -0.0005672400000000 ] - [ 0.0000956700000000, 0.0001091900000000, -0.0003581500000000 ] - [ 0.0001009900000000, -0.0003715200000000, -0.0008708500000000 ] - [ -0.0016904400000000, 0.0014540900000000, -0.0013534000000000 ] - [ 0.0017347900000000, -0.0002290400000000, 0.0007765300000000 ] - [ -0.0016859800000000, -0.0009418700000000, -0.0017185300000000 ] - [ 0.0009575000000000, -0.0000324900000000, 0.0008514100000000 ] - [ 0.0019724400000000, 0.0026636800000000, 0.0038343400000000 ] - [ 0.0014046000000000, -0.0040810300000000, -0.0022718800000000 ] - [ 0.0014362800000000, 0.0004017100000000, -0.0002265800000000 ] - [ 0.0003858200000000, -0.0007129300000000, 0.0012500700000000 ] - [ 0.0273157700000000, -0.0124210600000000, -0.0191243200000000 ] - [ 0.0056023900000000, -0.0011942500000000, 0.0004066800000000 ] - [ -0.0037596900000000, -0.0010893000000000, 0.0019553200000000 ] - [ 0.0022389700000000, -0.0003566100000000, -0.0003561000000000 ] - [ 0.0009479700000000, -0.0011763700000000, 0.0019015100000000 ] - [ -0.0000583200000000, 0.0001345500000000, -0.0006282900000000 ] - [ 0.0008067100000000, -0.0001612400000000, -0.0001357000000000 ] - [ -0.0004138100000000, 0.0004124300000000, 0.0008571300000000 ] - [ -0.0038443400000000, -0.0098632200000000, -0.0012160700000000 ] - [ 0.0011676700000000, -0.0002030900000000, 0.0002108800000000 ] - [ -0.0024896000000000, 0.0011442400000000, -0.0022424900000000 ] - [ 0.0006283300000000, -0.0004676400000000, 0.0007973600000000 ] - [ -0.0015814200000000, -0.0004973200000000, -0.0004687900000000 ] - [ 0.0013971000000000, 0.0000734300000000, 0.0006582800000000 ] - [ -0.0026396700000000, -0.0011518200000000, 0.0014933100000000 ] - [ 0.0010916200000000, 0.0000234000000000, 0.0006250200000000 ] - [ 0.0612725600000000, -0.0443011600000000, -0.0413456900000000 ] - [ -0.0069800600000000, -0.0004402500000000, 0.0004228600000000 ] - [ 0.0084628800000000, 0.0018137800000000, 0.0068721200000000 ] - [ -0.0035954500000000, 0.0004086200000000, -0.0009071000000000 ] - [ -0.0057496600000000, 0.0026913900000000, -0.0140374400000000 ] - [ -0.0151571000000000, 0.0080577100000000, 0.0009383800000000 ] - [ -0.0027901700000000, -0.0000282100000000, 0.0015204100000000 ] - [ 0.0007723900000000, 0.0023051400000000, -0.0058633900000000 ] - [ 0.0016100100000000, 0.0076481300000000, -0.0040876500000000 ] - [ -0.0023742900000000, -0.0009543600000000, 0.0011430000000000 ] - [ -0.0007050200000000, 0.0005230500000000, 0.0009631600000000 ] - [ -0.0007124800000000, -0.0001683100000000, -0.0000992300000000 ] - [ 0.0069073400000000, 0.0010472800000000, 0.0022351600000000 ] - [ -0.0036484900000000, 0.0003907600000000, -0.0011567400000000 ] - [ 0.0041931300000000, 0.0048300200000000, 0.0014227000000000 ] - [ -0.0024262300000000, 0.0000907500000000, -0.0012439200000000 ] - [ 0.0363564600000000, 0.0039423300000000, -0.0032227900000000 ] - [ -0.0043300600000000, -0.0003217900000000, -0.0013563100000000 ] - [ 0.0030233600000000, 0.0013463600000000, 0.0008227400000000 ] - [ -0.0041572500000000, 0.0002375400000000, -0.0000392000000000 ] - [ 0.0002854700000000, 0.0035550500000000, -0.0040090000000000 ] - [ -0.0027107100000000, 0.0002438700000000, 0.0000685200000000 ] - [ 0.0020819300000000, 0.0018537900000000, 0.0034993200000000 ] - [ -0.0020727300000000, -0.0000872700000000, -0.0022255100000000 ] - [ 0.0013979200000000, -0.0023480500000000, 0.0007822500000000 ] - [ -0.0009276600000000, -0.0000171700000000, -0.0005681600000000 ] - [ 0.0007994400000000, -0.0007262200000000, 0.0004729900000000 ] - [ -0.0008637100000000, -0.0002610500000000, -0.0001238900000000 ] - [ 0.0117653300000000, 0.0022969000000000, 0.0007357500000000 ] - [ -0.0012851000000000, -0.0003382100000000, 0.0001640200000000 ] - [ 0.0008155800000000, -0.0014752300000000, 0.0016728000000000 ] - [ -0.0008140700000000, -0.0003311500000000, -0.0006661800000000 ]- atom: 1 displacement: [ -0.0099999994904500, 0.0000000000000000, 0.0000031923346808 ] forces: - [ 0.1579960900000000, -0.0401256800000000, -0.0746066400000000 ] - [ -0.0023505200000000, -0.0001417800000000, -0.0004060100000000 ] - [ 0.0020440700000000, 0.0004079300000000, 0.0011989200000000 ] - [ -0.0012457700000000, -0.0001071700000000, -0.0008839800000000 ] - [ -0.0251469100000000, -0.0147231600000000, -0.0132143100000000 ] - [ -0.0037606200000000, 0.0004194800000000, -0.0017381400000000 ] - [ -0.0002700100000000, -0.0000739800000000, 0.0008723600000000 ] - [ -0.0008778300000000, 0.0001997900000000, -0.0006896100000000 ] - [ 0.0035909600000000, 0.0003110500000000, 0.0010053000000000 ] - [ -0.0009697500000000, -0.0005358600000000, -0.0004840600000000 ] - [ 0.0009066400000000, 0.0081567600000000, 0.0083620000000000 ] - [ -0.0007476700000000, -0.0006464200000000, -0.0005568800000000 ] - [ 0.0041990400000000, 0.0002635100000000, -0.0011111600000000 ] - [ -0.0024037500000000, -0.0004939400000000, 0.0004607700000000 ] - [ 0.0004091800000000, 0.0002020200000000, 0.0004616700000000 ] - [ -0.0014776700000000, -0.0005085100000000, 0.0000934500000000 ] - [ 0.0070357400000000, -0.0015371600000000, -0.0003452300000000 ] - [ -0.0024339300000000, -0.0000313000000000, -0.0010624300000000 ] - [ -0.0007890500000000, -0.0055166100000000, 0.0130880900000000 ] - [ -0.0018894200000000, 0.0001801500000000, -0.0013157600000000 ] - [ -0.0091400100000000, 0.0103633900000000, -0.0040408000000000 ] - [ -0.0017505800000000, -0.0011416000000000, -0.0001304200000000 ] - [ -0.0001999900000000, 0.0002118100000000, 0.0001725600000000 ] - [ -0.0008799900000000, -0.0007598200000000, 0.0000670700000000 ] - [ 0.0003609100000000, 0.0004449500000000, -0.0014549400000000 ] - [ -0.0060223800000000, -0.0011135200000000, 0.0035543600000000 ] - [ -0.0024561000000000, -0.0005124000000000, 0.0024965000000000 ] - [ -0.0036716000000000, 0.0005813200000000, -0.0027922800000000 ] - [ -0.0005543100000000, 0.0005419100000000, -0.0004712100000000 ] - [ -0.0005394000000000, 0.0002671000000000, -0.0006640200000000 ] - [ 0.0002037300000000, -0.0003245700000000, -0.0008710300000000 ] - [ 0.0002089700000000, 0.0001509400000000, -0.0003629400000000 ] - [ 0.0015399500000000, -0.0017340000000000, 0.0013210600000000 ] - [ -0.0018907900000000, -0.0000344600000000, -0.0008136300000000 ] - [ 0.0015190300000000, 0.0006750900000000, 0.0016662800000000 ] - [ -0.0011167000000000, -0.0002328100000000, -0.0008826900000000 ] - [ -0.0010525600000000, -0.0026911600000000, -0.0036358100000000 ] - [ -0.0004813900000000, 0.0040555300000000, 0.0024405400000000 ] - [ -0.0005202000000000, -0.0004562700000000, 0.0003791900000000 ] - [ 0.0005456500000000, 0.0006639500000000, -0.0010749900000000 ] - [ -0.0276244000000000, 0.0115627800000000, 0.0194797800000000 ] - [ -0.0055702000000000, 0.0002438800000000, -0.0004025900000000 ] - [ 0.0037697600000000, 0.0001541900000000, -0.0019503200000000 ] - [ -0.0022421400000000, -0.0005830600000000, 0.0003526600000000 ] - [ -0.0007928600000000, 0.0009043600000000, -0.0018544000000000 ] - [ 0.0002277900000000, -0.0003971000000000, 0.0006652100000000 ] - [ -0.0006517300000000, -0.0001028000000000, 0.0001620200000000 ] - [ 0.0005746100000000, -0.0006799200000000, -0.0008143900000000 ] - [ 0.0030213400000000, 0.0097344000000000, 0.0010936200000000 ] - [ -0.0020804000000000, 0.0001402000000000, -0.0003696200000000 ] - [ 0.0015707800000000, -0.0011983900000000, 0.0020709900000000 ] - [ -0.0015466200000000, 0.0004085200000000, -0.0009583700000000 ] - [ 0.0012823200000000, 0.0002705900000000, 0.0016921700000000 ] - [ -0.0017006200000000, -0.0002951100000000, 0.0005748600000000 ] - [ 0.0023203700000000, 0.0009103700000000, -0.0002457100000000 ] - [ -0.0013973700000000, -0.0002403800000000, 0.0006057100000000 ] - [ -0.0609768900000000, 0.0456105300000000, 0.0426204000000000 ] - [ 0.0066559500000000, 0.0013224400000000, 0.0005161000000000 ] - [ -0.0087602000000000, -0.0009250400000000, -0.0059080100000000 ] - [ 0.0032841900000000, 0.0004774800000000, 0.0018440200000000 ] - [ 0.0061023200000000, -0.0017770000000000, 0.0130140000000000 ] - [ 0.0154571500000000, -0.0071819400000000, -0.0018521500000000 ] - [ 0.0031118900000000, 0.0009088000000000, -0.0024306300000000 ] - [ -0.0004788100000000, -0.0014432500000000, 0.0049381100000000 ] - [ -0.0018762700000000, -0.0067103700000000, 0.0049896200000000 ] - [ 0.0020378900000000, 0.0018522700000000, -0.0002003300000000 ] - [ 0.0004005600000000, 0.0003628400000000, -0.0000077500000000 ] - [ 0.0003928000000000, 0.0010563800000000, 0.0010348600000000 ] - [ -0.0065669800000000, -0.0001788600000000, -0.0031804400000000 ] - [ 0.0039458000000000, 0.0005012000000000, 0.0002175200000000 ] - [ -0.0038565000000000, -0.0039228400000000, -0.0023527000000000 ] - [ 0.0027335000000000, 0.0007968200000000, 0.0003055500000000 ] - [ -0.0332717500000000, -0.0029703900000000, 0.0018123300000000 ] - [ 0.0043314500000000, 0.0015489900000000, 0.0013528200000000 ] - [ -0.0029887600000000, -0.0001748200000000, -0.0007554100000000 ] - [ 0.0041531500000000, 0.0009856500000000, 0.0000351600000000 ] - [ -0.0003132500000000, -0.0022838600000000, 0.0039268400000000 ] - [ 0.0027041600000000, 0.0009797400000000, -0.0000606700000000 ] - [ -0.0021033700000000, -0.0006333800000000, -0.0034912500000000 ] - [ 0.0020729800000000, 0.0013103100000000, 0.0022184100000000 ] - [ -0.0013795000000000, 0.0013698600000000, -0.0007832300000000 ] - [ 0.0009240500000000, -0.0009613300000000, 0.0005679700000000 ] - [ -0.0007850800000000, -0.0002246000000000, -0.0004514500000000 ] - [ 0.0008623800000000, -0.0007154500000000, 0.0001221100000000 ] - [ -0.0121714700000000, -0.0036865900000000, -0.0010034100000000 ] - [ 0.0012818500000000, -0.0006375800000000, -0.0001610600000000 ] - [ -0.0008205300000000, 0.0005034200000000, -0.0016735000000000 ] - [ 0.0008156400000000, -0.0006464900000000, 0.0006633500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0417651100000000, -0.1781225300000000, -0.1223079400000000 ] - [ 0.0001872400000000, -0.0002810000000000, -0.0008377000000000 ] - [ -0.0003640600000000, -0.0011201000000000, -0.0000099000000000 ] - [ 0.0001493000000000, -0.0001753800000000, -0.0005385700000000 ] - [ 0.0134129300000000, 0.0010929100000000, 0.0052011000000000 ] - [ -0.0005787400000000, -0.0002588100000000, -0.0003515500000000 ] - [ 0.0007003500000000, -0.0003224400000000, 0.0011386400000000 ] - [ -0.0000654600000000, -0.0003996400000000, 0.0000814200000000 ] - [ 0.0006781000000000, 0.0021924400000000, -0.0057364700000000 ] - [ 0.0003440800000000, -0.0002757700000000, 0.0000290900000000 ] - [ -0.0036540400000000, 0.0091451600000000, 0.0117364100000000 ] - [ 0.0004563100000000, -0.0001251400000000, -0.0000025800000000 ] - [ 0.0004204300000000, 0.0012363500000000, -0.0003550600000000 ] - [ -0.0002845800000000, -0.0003228200000000, 0.0001178000000000 ] - [ -0.0011804900000000, 0.0009778800000000, 0.0006667100000000 ] - [ 0.0003319200000000, -0.0003506500000000, -0.0000148400000000 ] - [ 0.0027267100000000, -0.0025074500000000, 0.0063911200000000 ] - [ 0.0000370200000000, -0.0000542200000000, 0.0000634900000000 ] - [ 0.0026897400000000, -0.0008322800000000, -0.0052278400000000 ] - [ 0.0001350000000000, -0.0002377100000000, -0.0000413800000000 ] - [ -0.0086214200000000, 0.0056954800000000, -0.0030366800000000 ] - [ -0.0002363500000000, -0.0000153200000000, -0.0001922700000000 ] - [ -0.0010040400000000, -0.0003649200000000, -0.0001495600000000 ] - [ -0.0002534600000000, -0.0003974100000000, 0.0003467500000000 ] - [ 0.0004058400000000, -0.0014026200000000, 0.0011263600000000 ] - [ -0.0011595900000000, -0.0003707500000000, 0.0012139900000000 ] - [ -0.0005689000000000, -0.0011291700000000, 0.0009474700000000 ] - [ 0.0005407200000000, -0.0012178600000000, 0.0008688600000000 ] - [ -0.0002284300000000, 0.0014670500000000, -0.0003844100000000 ] - [ -0.0005148500000000, 0.0014897500000000, -0.0003866800000000 ] - [ -0.0000972800000000, 0.0003015200000000, -0.0003899700000000 ] - [ 0.0003743100000000, 0.0003136800000000, -0.0002891900000000 ] - [ 0.0028910900000000, 0.0114502200000000, -0.0021492500000000 ] - [ -0.0006709800000000, 0.0000177700000000, -0.0002879500000000 ] - [ 0.0007504200000000, 0.0010836000000000, 0.0011730200000000 ] - [ -0.0002408000000000, -0.0001237600000000, -0.0001687200000000 ] - [ 0.0010780200000000, 0.0011547900000000, 0.0011790300000000 ] - [ -0.0000026700000000, 0.0002703000000000, 0.0005910400000000 ] - [ 0.0005319000000000, 0.0003206700000000, 0.0003078500000000 ] - [ -0.0004905200000000, -0.0005778700000000, -0.0016676300000000 ] - [ -0.0037223000000000, -0.0034155400000000, 0.0015311800000000 ] - [ 0.0017064200000000, -0.0011327600000000, 0.0002501700000000 ] - [ -0.0000219700000000, -0.0016273900000000, 0.0005245000000000 ] - [ -0.0000031600000000, -0.0005410800000000, 0.0001615700000000 ] - [ -0.0004489400000000, 0.0007906500000000, -0.0012296300000000 ] - [ 0.0005709600000000, 0.0001070300000000, 0.0001360200000000 ] - [ -0.0002867400000000, -0.0000170800000000, 0.0000690400000000 ] - [ 0.0008820700000000, 0.0009740800000000, 0.0009682200000000 ] - [ -0.0086655700000000, 0.0192785000000000, 0.0007640000000000 ] - [ -0.0005069400000000, 0.0003484300000000, -0.0002844900000000 ] - [ -0.0006853200000000, 0.0002700200000000, -0.0000334600000000 ] - [ -0.0004282300000000, 0.0000444800000000, 0.0000353500000000 ] - [ 0.0002313100000000, 0.0021969100000000, 0.0007318300000000 ] - [ -0.0003484800000000, 0.0000639800000000, 0.0005982800000000 ] - [ 0.0008978300000000, 0.0023505600000000, -0.0004095800000000 ] - [ -0.0002967500000000, 0.0000093700000000, 0.0005388100000000 ] - [ -0.0522945500000000, 0.1350153600000000, 0.1056376900000000 ] - [ -0.0007426800000000, 0.0000293500000000, 0.0009160500000000 ] - [ 0.0017371600000000, 0.0019602200000000, 0.0004886100000000 ] - [ -0.0001172000000000, 0.0004538300000000, 0.0003974200000000 ] - [ -0.0023353900000000, 0.0026194200000000, -0.0046109500000000 ] - [ 0.0037244200000000, -0.0006298800000000, -0.0011047000000000 ] - [ -0.0005749600000000, 0.0008163700000000, -0.0013087000000000 ] - [ 0.0001739400000000, 0.0030176200000000, 0.0001146200000000 ] - [ 0.0006541100000000, -0.0055491300000000, 0.0032120300000000 ] - [ -0.0008782100000000, -0.0006708000000000, -0.0001365900000000 ] - [ 0.0012967900000000, 0.0002032800000000, 0.0000033800000000 ] - [ -0.0012348800000000, 0.0001468900000000, -0.0005098400000000 ] - [ -0.0009720800000000, -0.0089095000000000, 0.0023531400000000 ] - [ 0.0008734200000000, 0.0004183400000000, -0.0001063200000000 ] - [ -0.0014137600000000, -0.0064173500000000, -0.0024243700000000 ] - [ 0.0003030900000000, 0.0004638900000000, -0.0002989400000000 ] - [ 0.0068331300000000, 0.0126232900000000, -0.0018458900000000 ] - [ -0.0002499100000000, 0.0011066400000000, 0.0005160500000000 ] - [ 0.0000573100000000, 0.0060561200000000, -0.0007631400000000 ] - [ 0.0004046900000000, 0.0010484200000000, -0.0004632300000000 ] - [ 0.0022880200000000, -0.0087782400000000, 0.0070717800000000 ] - [ 0.0006291200000000, -0.0000722400000000, 0.0000070800000000 ] - [ -0.0001446100000000, -0.0008593300000000, -0.0010395400000000 ] - [ 0.0000646100000000, -0.0005778600000000, -0.0001381600000000 ] - [ -0.0012214600000000, -0.0018298900000000, 0.0008688400000000 ] - [ 0.0002191100000000, -0.0005891700000000, 0.0001636600000000 ] - [ -0.0003555400000000, -0.0018976300000000, -0.0009276200000000 ] - [ 0.0000481000000000, -0.0006385800000000, -0.0001001300000000 ] - [ 0.0037884300000000, 0.0048164200000000, 0.0014260100000000 ] - [ 0.0004214800000000, -0.0002047700000000, -0.0000625300000000 ] - [ -0.0002942600000000, 0.0000548400000000, -0.0003671200000000 ] - [ 0.0000484700000000, -0.0001499900000000, 0.0000256500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0382259000000000, 0.1744737600000000, 0.1157979200000000 ] - [ 0.0001190500000000, 0.0000560600000000, -0.0003989700000000 ] - [ 0.0006795000000000, 0.0008957000000000, -0.0012074900000000 ] - [ 0.0001627800000000, -0.0000450800000000, -0.0006950400000000 ] - [ -0.0135012200000000, -0.0014425600000000, -0.0052451100000000 ] - [ 0.0004063000000000, -0.0000115500000000, 0.0003111200000000 ] - [ -0.0008523600000000, 0.0000475700000000, -0.0011504800000000 ] - [ -0.0000785700000000, 0.0001182900000000, -0.0001006300000000 ] - [ 0.0002474000000000, -0.0022353600000000, 0.0059230800000000 ] - [ 0.0005726800000000, 0.0002208000000000, 0.0001279700000000 ] - [ 0.0046069100000000, -0.0092164900000000, -0.0116511200000000 ] - [ 0.0004706600000000, 0.0001096500000000, 0.0001741300000000 ] - [ -0.0004100700000000, -0.0021606100000000, 0.0003583600000000 ] - [ 0.0002880400000000, -0.0006010200000000, -0.0001175100000000 ] - [ 0.0011890600000000, -0.0019043400000000, -0.0006679200000000 ] - [ -0.0002889700000000, -0.0005817900000000, 0.0000012000000000 ] - [ -0.0025148400000000, 0.0022127700000000, -0.0061875900000000 ] - [ 0.0001218100000000, -0.0002151500000000, -0.0000189000000000 ] - [ -0.0025211700000000, 0.0005132400000000, 0.0053229300000000 ] - [ 0.0000290900000000, -0.0000332600000000, 0.0000790600000000 ] - [ 0.0077441500000000, -0.0057236100000000, 0.0028802700000000 ] - [ -0.0006817300000000, -0.0000668900000000, 0.0000468400000000 ] - [ 0.0000818400000000, 0.0003079700000000, -0.0000026700000000 ] - [ -0.0006621000000000, 0.0003142700000000, -0.0004897400000000 ] - [ -0.0007101100000000, 0.0012024200000000, 0.0000772800000000 ] - [ 0.0008217200000000, 0.0001520600000000, 0.0000267500000000 ] - [ 0.0002483900000000, 0.0009208800000000, 0.0002751200000000 ] - [ -0.0008285900000000, 0.0010095300000000, 0.0003467900000000 ] - [ 0.0005380900000000, -0.0016953000000000, -0.0008506600000000 ] - [ 0.0007933500000000, -0.0016756900000000, -0.0008232500000000 ] - [ 0.0004162300000000, -0.0005111600000000, -0.0008323900000000 ] - [ -0.0000660600000000, -0.0005113100000000, -0.0009177900000000 ] - [ -0.0031009100000000, -0.0117904000000000, 0.0021415200000000 ] - [ 0.0005066800000000, -0.0002881100000000, 0.0002487800000000 ] - [ -0.0009060200000000, -0.0013505700000000, -0.0011901600000000 ] - [ 0.0000593400000000, -0.0001454000000000, 0.0000923200000000 ] - [ -0.0001674900000000, -0.0012483300000000, -0.0010476600000000 ] - [ 0.0009150100000000, -0.0003287100000000, -0.0004276900000000 ] - [ 0.0003793700000000, -0.0003963000000000, -0.0001559800000000 ] - [ 0.0013969700000000, 0.0004868000000000, 0.0017908200000000 ] - [ 0.0035541400000000, 0.0024149300000000, -0.0014567300000000 ] - [ -0.0017266200000000, 0.0002019900000000, -0.0002461100000000 ] - [ 0.0000131900000000, 0.0006863400000000, -0.0004975000000000 ] - [ -0.0000302100000000, -0.0003928800000000, -0.0001517200000000 ] - [ 0.0006157400000000, -0.0010558000000000, 0.0012765100000000 ] - [ -0.0004274000000000, -0.0003798900000000, -0.0001182900000000 ] - [ 0.0004375700000000, -0.0002528900000000, -0.0000332200000000 ] - [ -0.0007289700000000, -0.0012424800000000, -0.0009562500000000 ] - [ 0.0075054000000000, -0.0187620500000000, -0.0008367100000000 ] - [ -0.0004154900000000, -0.0003933600000000, 0.0001248400000000 ] - [ -0.0002292900000000, -0.0003296100000000, -0.0001050000000000 ] - [ -0.0004989300000000, -0.0000980500000000, -0.0001952900000000 ] - [ -0.0005468100000000, -0.0024013600000000, 0.0005097400000000 ] - [ 0.0000279400000000, -0.0002802500000000, 0.0006301400000000 ] - [ -0.0011851600000000, -0.0025401600000000, 0.0016084300000000 ] - [ -0.0000311000000000, -0.0002541800000000, 0.0007160200000000 ] - [ 0.0494512900000000, -0.1305849400000000, -0.0995862300000000 ] - [ 0.0004444600000000, 0.0008588200000000, 0.0000247800000000 ] - [ -0.0020674000000000, -0.0010659600000000, 0.0003790700000000 ] - [ -0.0001836300000000, 0.0004349900000000, 0.0005417900000000 ] - [ 0.0026663200000000, -0.0017396900000000, 0.0037234800000000 ] - [ -0.0033771900000000, 0.0014985500000000, 0.0001570800000000 ] - [ 0.0009172200000000, 0.0000721700000000, 0.0003551100000000 ] - [ 0.0001230800000000, -0.0020995600000000, -0.0010573400000000 ] - [ -0.0009816900000000, 0.0064166100000000, -0.0022561500000000 ] - [ 0.0005819300000000, 0.0015455800000000, 0.0010651200000000 ] - [ -0.0016070000000000, 0.0006774700000000, 0.0009312800000000 ] - [ 0.0009194500000000, 0.0007324300000000, 0.0014539700000000 ] - [ 0.0012609600000000, 0.0097469900000000, -0.0033430400000000 ] - [ -0.0005479000000000, 0.0004655500000000, -0.0008342200000000 ] - [ 0.0017036700000000, 0.0072340900000000, 0.0014616000000000 ] - [ 0.0000301600000000, 0.0004118300000000, -0.0006430400000000 ] - [ -0.0068942900000000, -0.0114701500000000, 0.0018200600000000 ] - [ 0.0002495900000000, 0.0001216700000000, -0.0005040000000000 ] - [ -0.0000674300000000, -0.0048102000000000, 0.0007466700000000 ] - [ -0.0003969300000000, 0.0001726600000000, 0.0004585900000000 ] - [ -0.0022589700000000, 0.0099363400000000, -0.0069613200000000 ] - [ -0.0006215200000000, 0.0013034800000000, -0.0000032500000000 ] - [ 0.0001441400000000, 0.0020826000000000, 0.0010168000000000 ] - [ -0.0000603500000000, 0.0018058500000000, 0.0001431400000000 ] - [ 0.0012046600000000, 0.0008648700000000, -0.0008599600000000 ] - [ -0.0002153000000000, -0.0003856600000000, -0.0001594400000000 ] - [ 0.0003521400000000, 0.0009207200000000, 0.0009203300000000 ] - [ -0.0000465100000000, -0.0003358600000000, 0.0000991600000000 ] - [ -0.0041603900000000, -0.0059652200000000, -0.0015995500000000 ] - [ -0.0004182700000000, -0.0007728900000000, 0.0000643800000000 ] - [ 0.0002908200000000, -0.0010301200000000, 0.0003587400000000 ] - [ -0.0000474900000000, -0.0008261200000000, -0.0000259700000000 ]- atom: 1 displacement: [ -0.0024364337725879, 0.0000000000000000, 0.0096986488992948 ] forces: - [ 0.1119837900000000, -0.1284979800000000, -0.1917427300000000 ] - [ -0.0006701200000000, -0.0003312400000000, -0.0008736400000000 ] - [ -0.0011666400000000, 0.0005961300000000, 0.0037231100000000 ] - [ 0.0000672700000000, -0.0000362700000000, -0.0004083800000000 ] - [ -0.0008075900000000, -0.0016957000000000, -0.0072040500000000 ] - [ -0.0026273600000000, 0.0001835900000000, -0.0019487800000000 ] - [ -0.0004919600000000, 0.0000070100000000, 0.0037625700000000 ] - [ 0.0007152800000000, -0.0000961400000000, 0.0011477700000000 ] - [ 0.0009061400000000, -0.0063303200000000, 0.0056085000000000 ] - [ -0.0000144700000000, -0.0003123800000000, 0.0000492400000000 ] - [ -0.0043951500000000, 0.0143012200000000, 0.0137038300000000 ] - [ 0.0004063100000000, -0.0000968300000000, -0.0001852600000000 ] - [ 0.0022198500000000, -0.0002851100000000, -0.0012779500000000 ] - [ -0.0009064900000000, -0.0004161300000000, 0.0001370000000000 ] - [ -0.0021925100000000, 0.0009486500000000, 0.0014332100000000 ] - [ 0.0002758700000000, -0.0004769000000000, 0.0000301100000000 ] - [ 0.0040141700000000, 0.0061035800000000, 0.0112868700000000 ] - [ -0.0008129500000000, -0.0000260500000000, -0.0000691400000000 ] - [ -0.0081890600000000, -0.0091710800000000, 0.0174248200000000 ] - [ 0.0001319900000000, -0.0002372200000000, -0.0003851200000000 ] - [ -0.0032857400000000, 0.0036353700000000, -0.0036564700000000 ] - [ -0.0009052000000000, -0.0004279000000000, -0.0007402400000000 ] - [ -0.0004656500000000, -0.0005273800000000, 0.0013291000000000 ] - [ -0.0002143700000000, -0.0004595300000000, 0.0008166900000000 ] - [ 0.0020060600000000, -0.0004785400000000, 0.0005005500000000 ] - [ -0.0044406200000000, -0.0009330100000000, 0.0033783700000000 ] - [ -0.0025470700000000, -0.0005285000000000, 0.0013164100000000 ] - [ 0.0023048200000000, -0.0001860400000000, -0.0002236800000000 ] - [ 0.0000204400000000, 0.0002623000000000, -0.0010955700000000 ] - [ -0.0001525100000000, 0.0002072900000000, -0.0011478200000000 ] - [ -0.0000802800000000, 0.0001372800000000, 0.0000397800000000 ] - [ 0.0004156900000000, 0.0001795200000000, 0.0001736000000000 ] - [ 0.0001601200000000, -0.0002002500000000, -0.0024198000000000 ] - [ -0.0006904700000000, -0.0000981900000000, -0.0004221100000000 ] - [ 0.0010950400000000, 0.0011484000000000, 0.0025194500000000 ] - [ -0.0001932300000000, -0.0001367400000000, -0.0000163800000000 ] - [ 0.0007639900000000, -0.0001891700000000, -0.0007254000000000 ] - [ -0.0004707000000000, 0.0029837900000000, 0.0021141500000000 ] - [ -0.0002233600000000, -0.0002046200000000, 0.0002235300000000 ] - [ 0.0010458800000000, -0.0009817400000000, -0.0009253500000000 ] - [ -0.0246458500000000, 0.0087450700000000, 0.0112964500000000 ] - [ -0.0007242700000000, -0.0004516000000000, -0.0003349500000000 ] - [ 0.0027796600000000, -0.0017523500000000, 0.0047821900000000 ] - [ -0.0006528400000000, -0.0004876000000000, 0.0004132900000000 ] - [ -0.0000352900000000, 0.0003764700000000, -0.0008256400000000 ] - [ -0.0002099400000000, -0.0002638100000000, 0.0003247500000000 ] - [ -0.0004404700000000, -0.0001455700000000, 0.0001180500000000 ] - [ 0.0010610700000000, 0.0004764200000000, 0.0003534400000000 ] - [ -0.0000564800000000, 0.0069323500000000, -0.0077823300000000 ] - [ -0.0009618900000000, 0.0002591600000000, -0.0004337000000000 ] - [ 0.0005153400000000, -0.0021404700000000, 0.0033723400000000 ] - [ -0.0005634600000000, -0.0000334000000000, 0.0000019200000000 ] - [ -0.0008462200000000, -0.0001194000000000, 0.0013122400000000 ] - [ -0.0004883600000000, -0.0001210700000000, 0.0007463000000000 ] - [ 0.0013021500000000, 0.0011186000000000, -0.0003602500000000 ] - [ -0.0004426100000000, -0.0000498500000000, 0.0004332500000000 ] - [ -0.0630293900000000, 0.1116745000000000, 0.1369052600000000 ] - [ 0.0016474200000000, 0.0005384900000000, 0.0008006200000000 ] - [ -0.0025247600000000, 0.0006746500000000, -0.0127610400000000 ] - [ 0.0002448200000000, 0.0004617700000000, 0.0003507100000000 ] - [ -0.0027958900000000, -0.0001433700000000, 0.0031872500000000 ] - [ 0.0126681700000000, -0.0056642400000000, -0.0021116800000000 ] - [ 0.0031905600000000, 0.0006671900000000, -0.0026973200000000 ] - [ -0.0057294000000000, 0.0028836700000000, -0.0013830500000000 ] - [ -0.0016196100000000, -0.0028660600000000, 0.0032708200000000 ] - [ 0.0007797900000000, 0.0007649600000000, 0.0008720500000000 ] - [ 0.0021145500000000, 0.0011480000000000, -0.0012897500000000 ] - [ -0.0013946800000000, 0.0004340800000000, -0.0007129600000000 ] - [ -0.0008898700000000, 0.0043682600000000, 0.0026714900000000 ] - [ 0.0013730600000000, 0.0004688400000000, -0.0002795000000000 ] - [ -0.0019322700000000, -0.0070325700000000, -0.0038582500000000 ] - [ 0.0003594100000000, 0.0005276600000000, -0.0002546800000000 ] - [ -0.0103926500000000, -0.0002110200000000, 0.0130030400000000 ] - [ -0.0000801000000000, 0.0013483400000000, 0.0023479900000000 ] - [ -0.0019110300000000, 0.0043074300000000, -0.0079315700000000 ] - [ 0.0019004700000000, 0.0006870400000000, -0.0016731300000000 ] - [ -0.0002245000000000, -0.0012391700000000, 0.0053500400000000 ] - [ 0.0008812100000000, 0.0005993200000000, 0.0006615000000000 ] - [ -0.0003245000000000, -0.0003909400000000, -0.0043705100000000 ] - [ 0.0002666300000000, 0.0003040500000000, -0.0001961900000000 ] - [ 0.0003283900000000, 0.0006778800000000, 0.0014233500000000 ] - [ 0.0001845700000000, -0.0007720600000000, 0.0006412600000000 ] - [ -0.0008767900000000, -0.0026558200000000, -0.0024127000000000 ] - [ 0.0002041400000000, -0.0005423000000000, -0.0004192900000000 ] - [ -0.0010438800000000, 0.0000217800000000, 0.0041042700000000 ] - [ 0.0005531300000000, -0.0005236100000000, 0.0002048300000000 ] - [ -0.0000587900000000, 0.0001145900000000, -0.0020056700000000 ] - [ -0.0000479700000000, -0.0003074700000000, -0.0001053300000000 ]- atom: 1 displacement: [ 0.0024364337725879, 0.0000000000000000, -0.0096986488992948 ] forces: - [ -0.1102716200000000, 0.1219429900000000, 0.1862411600000000 ] - [ 0.0009632600000000, 0.0001078700000000, -0.0003619000000000 ] - [ 0.0014601800000000, -0.0008141200000000, -0.0049308400000000 ] - [ 0.0002348100000000, -0.0001802400000000, -0.0008240100000000 ] - [ 0.0005027800000000, 0.0013423400000000, 0.0070708900000000 ] - [ 0.0024313500000000, -0.0004334600000000, 0.0018841100000000 ] - [ 0.0003437800000000, -0.0002665700000000, -0.0037892500000000 ] - [ -0.0008788600000000, -0.0001598500000000, -0.0011788800000000 ] - [ 0.0000219000000000, 0.0061577000000000, -0.0053881300000000 ] - [ 0.0009223700000000, 0.0002245300000000, 0.0000977000000000 ] - [ 0.0054132100000000, -0.0144367900000000, -0.0136717200000000 ] - [ 0.0005116500000000, 0.0000371600000000, 0.0003424600000000 ] - [ -0.0022103600000000, -0.0006490800000000, 0.0012648800000000 ] - [ 0.0008888300000000, -0.0005169700000000, -0.0001348600000000 ] - [ 0.0021977200000000, -0.0018881300000000, -0.0014285500000000 ] - [ -0.0002651400000000, -0.0004585500000000, -0.0000308700000000 ] - [ -0.0037769800000000, -0.0061604100000000, -0.0109146700000000 ] - [ 0.0009578600000000, -0.0002308900000000, 0.0001024300000000 ] - [ 0.0084857900000000, 0.0090590600000000, -0.0175598000000000 ] - [ 0.0000254100000000, -0.0000250700000000, 0.0004168400000000 ] - [ 0.0023212600000000, -0.0036565600000000, 0.0034895600000000 ] - [ -0.0000130500000000, 0.0003667100000000, 0.0005705500000000 ] - [ -0.0004475800000000, 0.0004556100000000, -0.0014790600000000 ] - [ -0.0007010000000000, 0.0003778500000000, -0.0009633100000000 ] - [ -0.0022845700000000, 0.0002614300000000, 0.0007118900000000 ] - [ 0.0040775000000000, 0.0007004800000000, -0.0021065100000000 ] - [ 0.0022380800000000, 0.0002924600000000, -0.0000621100000000 ] - [ -0.0025791500000000, -0.0000424100000000, 0.0014791400000000 ] - [ 0.0002768900000000, -0.0004772600000000, -0.0001372500000000 ] - [ 0.0004709400000000, -0.0004349300000000, -0.0000989100000000 ] - [ 0.0003841900000000, -0.0003553500000000, -0.0012729700000000 ] - [ -0.0001145800000000, -0.0003879800000000, -0.0013944600000000 ] - [ -0.0003029800000000, -0.0000251000000000, 0.0023640300000000 ] - [ 0.0005325600000000, -0.0001626400000000, 0.0003966300000000 ] - [ -0.0012570000000000, -0.0014035400000000, -0.0025558400000000 ] - [ 0.0000316300000000, -0.0001194900000000, -0.0000251600000000 ] - [ 0.0001517000000000, 0.0001024700000000, 0.0008558100000000 ] - [ 0.0013771500000000, -0.0030105600000000, -0.0019406100000000 ] - [ 0.0011441300000000, 0.0001563700000000, -0.0000542700000000 ] - [ -0.0001251700000000, 0.0009200000000000, 0.0010905800000000 ] - [ 0.0240458600000000, -0.0095472500000000, -0.0110473000000000 ] - [ 0.0006966200000000, -0.0004781800000000, 0.0003302200000000 ] - [ -0.0027934900000000, 0.0008225400000000, -0.0048280900000000 ] - [ 0.0006629200000000, -0.0004539500000000, -0.0004128100000000 ] - [ 0.0001875400000000, -0.0006312900000000, 0.0008526600000000 ] - [ 0.0003755800000000, 0.0000068000000000, -0.0002804200000000 ] - [ 0.0005955700000000, -0.0001120900000000, -0.0000788200000000 ] - [ -0.0009008500000000, -0.0007326100000000, -0.0003116700000000 ] - [ -0.0008710800000000, -0.0069060200000000, 0.0075253700000000 ] - [ 0.0000393900000000, -0.0003218400000000, 0.0002746000000000 ] - [ -0.0014359300000000, 0.0020698900000000, -0.0035212700000000 ] - [ -0.0003551200000000, -0.0000339700000000, -0.0001618700000000 ] - [ 0.0005414700000000, -0.0000957900000000, -0.0000933800000000 ] - [ 0.0001841700000000, -0.0000864100000000, 0.0004754400000000 ] - [ -0.0016087300000000, -0.0013376600000000, 0.0016060800000000 ] - [ 0.0001368700000000, -0.0001728200000000, 0.0008042700000000 ] - [ 0.0603222800000000, -0.1046073700000000, -0.1315234900000000 ] - [ -0.0019290100000000, 0.0003554300000000, 0.0001371600000000 ] - [ 0.0022401600000000, 0.0002275200000000, 0.0136685900000000 ] - [ -0.0005574700000000, 0.0004218300000000, 0.0005877100000000 ] - [ 0.0030962100000000, 0.0010161300000000, -0.0040213700000000 ] - [ -0.0122589700000000, 0.0064806100000000, 0.0011658600000000 ] - [ -0.0028911000000000, 0.0002265000000000, 0.0017395300000000 ] - [ 0.0060429700000000, -0.0019840100000000, 0.0004058100000000 ] - [ 0.0013100700000000, 0.0037201900000000, -0.0023075600000000 ] - [ -0.0011024300000000, 0.0001265400000000, 0.0000807800000000 ] - [ -0.0024197600000000, -0.0002591400000000, 0.0022175300000000 ] - [ 0.0010760300000000, 0.0004549100000000, 0.0016347200000000 ] - [ 0.0012047600000000, -0.0034768700000000, -0.0035240400000000 ] - [ -0.0010517200000000, 0.0004219400000000, -0.0006540100000000 ] - [ 0.0022271600000000, 0.0078494000000000, 0.0028754200000000 ] - [ -0.0000450300000000, 0.0003617200000000, -0.0006809800000000 ] - [ 0.0118474800000000, 0.0012859500000000, -0.0133183800000000 ] - [ 0.0000752700000000, -0.0001104700000000, -0.0023257000000000 ] - [ 0.0018814400000000, -0.0030159800000000, 0.0078862000000000 ] - [ -0.0018782700000000, 0.0005386200000000, 0.0016645500000000 ] - [ 0.0002109100000000, 0.0024646900000000, -0.0053681000000000 ] - [ -0.0008714000000000, 0.0006233300000000, -0.0006644500000000 ] - [ 0.0003186800000000, 0.0015931100000000, 0.0043547300000000 ] - [ -0.0002623400000000, 0.0009189300000000, 0.0002032800000000 ] - [ -0.0003254800000000, -0.0016466100000000, -0.0014329600000000 ] - [ -0.0001837700000000, -0.0002076500000000, -0.0006361200000000 ] - [ 0.0008717000000000, 0.0016577500000000, 0.0024007300000000 ] - [ -0.0002002800000000, -0.0004325500000000, 0.0004168800000000 ] - [ 0.0010538800000000, -0.0010100600000000, -0.0040844300000000 ] - [ -0.0005488000000000, -0.0004503300000000, -0.0002068700000000 ] - [ 0.0000588000000000, -0.0010771900000000, 0.0019947500000000 ] - [ 0.0000483100000000, -0.0006652600000000, 0.0001065500000000 ]- atom: 5 displacement: [ 0.0099999994904500, 0.0000000000000000, -0.0000031923346808 ] forces: - [ 0.0252179900000000, 0.0131903300000000, 0.0049740900000000 ] - [ 0.0038345900000000, -0.0006040500000000, -0.0023116700000000 ] - [ 0.0003366400000000, 0.0006656300000000, -0.0010028400000000 ] - [ 0.0009451100000000, -0.0000937600000000, 0.0004125600000000 ] - [ -0.1252166200000000, 0.0009422200000000, -0.1205905400000000 ] - [ 0.0023544000000000, -0.0001173900000000, 0.0007951000000000 ] - [ -0.0026594600000000, 0.0002612000000000, -0.0017335200000000 ] - [ 0.0015135200000000, -0.0000853100000000, 0.0013500500000000 ] - [ -0.0003629000000000, 0.0010308000000000, -0.0007617500000000 ] - [ 0.0019071900000000, -0.0011512400000000, 0.0006533600000000 ] - [ -0.0006722400000000, 0.0012657500000000, 0.0010056800000000 ] - [ 0.0012098800000000, -0.0002487300000000, 0.0000128300000000 ] - [ -0.0032984700000000, -0.0012409100000000, 0.0003267600000000 ] - [ 0.0024429600000000, -0.0004805100000000, -0.0005389700000000 ] - [ -0.0025793900000000, -0.0004188600000000, 0.0006239800000000 ] - [ 0.0017316500000000, -0.0004744900000000, -0.0001348500000000 ] - [ 0.0063329800000000, 0.0014501500000000, -0.0124662800000000 ] - [ 0.0042246400000000, 0.0006141200000000, 0.0021206400000000 ] - [ 0.0001480700000000, -0.0002068100000000, 0.0084222400000000 ] - [ 0.0013736700000000, -0.0001469600000000, 0.0005258300000000 ] - [ -0.0042765600000000, -0.0008241700000000, -0.0008453000000000 ] - [ 0.0008575200000000, -0.0002789100000000, 0.0001723000000000 ] - [ -0.0017445000000000, -0.0001787600000000, -0.0004281200000000 ] - [ 0.0004895900000000, -0.0002652500000000, 0.0005440300000000 ] - [ -0.0071539500000000, -0.0027487800000000, 0.0028851200000000 ] - [ 0.0023610100000000, -0.0000757700000000, 0.0003412100000000 ] - [ 0.0006872400000000, -0.0027320200000000, -0.0077614000000000 ] - [ 0.0018145500000000, -0.0001622400000000, 0.0011586000000000 ] - [ -0.0014762600000000, 0.0028865900000000, -0.0007893700000000 ] - [ 0.0019643900000000, -0.0006880200000000, -0.0007903000000000 ] - [ -0.0014516300000000, 0.0007174300000000, 0.0001895500000000 ] - [ 0.0011881900000000, -0.0002498900000000, -0.0004684300000000 ] - [ 0.0001764200000000, 0.0002071500000000, -0.0004597300000000 ] - [ 0.0001691500000000, -0.0002987200000000, -0.0000658600000000 ] - [ 0.0001190600000000, -0.0000639900000000, 0.0002911500000000 ] - [ 0.0001081500000000, -0.0000558800000000, 0.0003487000000000 ] - [ 0.0016214500000000, 0.0080366600000000, 0.0093971200000000 ] - [ 0.0019115700000000, -0.0002255700000000, 0.0000839700000000 ] - [ -0.0000042400000000, 0.0001409700000000, -0.0014336600000000 ] - [ 0.0016551500000000, 0.0001931900000000, 0.0011782800000000 ] - [ 0.0053768300000000, -0.0006804900000000, -0.0016888000000000 ] - [ 0.0226743900000000, -0.0037219100000000, 0.0077287100000000 ] - [ 0.0017906900000000, -0.0006165300000000, 0.0004833700000000 ] - [ -0.0000333100000000, -0.0002448900000000, -0.0001892400000000 ] - [ -0.0009508800000000, 0.0004119800000000, -0.0006755200000000 ] - [ 0.0011420600000000, -0.0001657100000000, 0.0003682800000000 ] - [ -0.0004378500000000, -0.0001353500000000, -0.0004839600000000 ] - [ 0.0010581100000000, -0.0000874800000000, 0.0009417000000000 ] - [ 0.0045132600000000, -0.0036243100000000, 0.0008826000000000 ] - [ 0.0011378400000000, 0.0022783500000000, -0.0013549000000000 ] - [ 0.0002639400000000, -0.0010814900000000, 0.0006886200000000 ] - [ 0.0003711200000000, -0.0003742400000000, 0.0012887000000000 ] - [ -0.0002922500000000, -0.0006053000000000, 0.0002744800000000 ] - [ 0.0007163600000000, 0.0004301400000000, 0.0007123600000000 ] - [ -0.0006388900000000, -0.0009125500000000, 0.0014975700000000 ] - [ 0.0005710600000000, 0.0002478300000000, 0.0002634700000000 ] - [ -0.0202594300000000, 0.0020767800000000, 0.0083250200000000 ] - [ -0.0155338100000000, -0.0060388200000000, 0.0047861600000000 ] - [ -0.0012787500000000, 0.0006070700000000, -0.0007435200000000 ] - [ -0.0013784500000000, 0.0008226000000000, -0.0010354400000000 ] - [ 0.0778158300000000, -0.0090578000000000, 0.0922163100000000 ] - [ -0.0066723200000000, 0.0014299400000000, -0.0001885800000000 ] - [ 0.0026235800000000, -0.0014709000000000, 0.0034629200000000 ] - [ -0.0034665100000000, 0.0007010800000000, -0.0024272200000000 ] - [ 0.0046783500000000, -0.0002726800000000, 0.0006667300000000 ] - [ -0.0036209100000000, 0.0004786100000000, 0.0007155600000000 ] - [ 0.0026857000000000, 0.0006825000000000, 0.0006472200000000 ] - [ -0.0025982700000000, 0.0004870000000000, -0.0005477700000000 ] - [ 0.0020599400000000, -0.0001724600000000, 0.0005909000000000 ] - [ -0.0020259200000000, 0.0014212700000000, -0.0002457000000000 ] - [ 0.0020106700000000, -0.0003267900000000, -0.0016443800000000 ] - [ -0.0014455500000000, 0.0006183400000000, -0.0005968100000000 ] - [ 0.0163500500000000, 0.0036036600000000, 0.0032289400000000 ] - [ -0.0040238500000000, 0.0007870900000000, -0.0000101300000000 ] - [ 0.0062949100000000, -0.0026656400000000, 0.0038757400000000 ] - [ -0.0032044500000000, 0.0012935100000000, -0.0023269900000000 ] - [ -0.0022962600000000, 0.0032389600000000, -0.0029968400000000 ] - [ 0.0002145600000000, -0.0012874000000000, 0.0019352000000000 ] - [ -0.0014190400000000, 0.0013507300000000, -0.0002642200000000 ] - [ -0.0014835400000000, -0.0036548000000000, -0.0032502700000000 ] - [ 0.0035230700000000, -0.0004765300000000, 0.0007185900000000 ] - [ -0.0010152900000000, -0.0005848300000000, -0.0001077300000000 ] - [ 0.0018116500000000, 0.0005802600000000, 0.0011691000000000 ] - [ -0.0009228700000000, -0.0008203500000000, -0.0006885200000000 ] - [ -0.0019526500000000, -0.0020492800000000, -0.0012312000000000 ] - [ -0.0001373000000000, 0.0005762200000000, 0.0010011400000000 ] - [ -0.0006175300000000, -0.0007927200000000, -0.0000086100000000 ] - [ 0.0002213800000000, 0.0003121300000000, -0.0009936000000000 ]- atom: 5 displacement: [ -0.0099999994904500, 0.0000000000000000, 0.0000031923346808 ] forces: - [ -0.0252799500000000, -0.0137232300000000, -0.0063726700000000 ] - [ -0.0035044000000000, 0.0003749800000000, 0.0010531600000000 ] - [ -0.0000254500000000, -0.0008987800000000, -0.0002316900000000 ] - [ -0.0006447000000000, -0.0001215100000000, -0.0016327400000000 ] - [ 0.1245937500000000, -0.0006810500000000, 0.1173251500000000 ] - [ -0.0025189300000000, -0.0001435400000000, -0.0008450600000000 ] - [ 0.0024988300000000, -0.0005284300000000, 0.0017048300000000 ] - [ -0.0016724000000000, -0.0001837300000000, -0.0013777100000000 ] - [ 0.0012915700000000, -0.0010870400000000, 0.0009255300000000 ] - [ -0.0009900100000000, 0.0010600900000000, -0.0004987700000000 ] - [ 0.0016048200000000, -0.0013096500000000, -0.0008380800000000 ] - [ -0.0002964600000000, 0.0001887700000000, 0.0001393000000000 ] - [ 0.0033147800000000, 0.0003040000000000, -0.0003386300000000 ] - [ -0.0024529000000000, -0.0004504300000000, 0.0005404300000000 ] - [ 0.0025919700000000, -0.0005208400000000, -0.0006249700000000 ] - [ -0.0017371300000000, -0.0004646100000000, 0.0001366700000000 ] - [ -0.0062272200000000, -0.0017316300000000, 0.0126855600000000 ] - [ -0.0040319100000000, -0.0008661200000000, -0.0020570800000000 ] - [ 0.0000546200000000, -0.0000481600000000, -0.0083679300000000 ] - [ -0.0012145600000000, -0.0001147900000000, -0.0004968000000000 ] - [ 0.0033249300000000, 0.0008935500000000, 0.0006519400000000 ] - [ -0.0017745100000000, 0.0002198700000000, -0.0003326800000000 ] - [ 0.0008269300000000, 0.0001335500000000, 0.0002622600000000 ] - [ -0.0014090100000000, 0.0002084900000000, -0.0007073900000000 ] - [ 0.0067949400000000, 0.0024886300000000, -0.0016330700000000 ] - [ -0.0026711400000000, -0.0001541300000000, 0.0009021700000000 ] - [ -0.0010556700000000, 0.0024860100000000, 0.0090082800000000 ] - [ -0.0021270700000000, -0.0000477700000000, 0.0000635000000000 ] - [ 0.0017583200000000, -0.0030974200000000, -0.0004495000000000 ] - [ -0.0016541800000000, 0.0004729800000000, -0.0004434600000000 ] - [ 0.0017573000000000, -0.0009278100000000, -0.0014149200000000 ] - [ -0.0008705800000000, 0.0000343800000000, -0.0007643000000000 ] - [ -0.0003313500000000, -0.0004717500000000, 0.0004252900000000 ] - [ -0.0003355500000000, 0.0000301000000000, 0.0000395700000000 ] - [ -0.0002778500000000, -0.0001973500000000, -0.0003308700000000 ] - [ -0.0002791700000000, -0.0002028500000000, -0.0003902100000000 ] - [ -0.0006685000000000, -0.0079575300000000, -0.0090489100000000 ] - [ -0.0009888300000000, 0.0001844700000000, 0.0000852800000000 ] - [ 0.0009108800000000, -0.0001950300000000, 0.0015966400000000 ] - [ -0.0007346800000000, -0.0002613700000000, -0.0010227400000000 ] - [ -0.0053713300000000, -0.0002647000000000, 0.0016894800000000 ] - [ -0.0222174700000000, 0.0025861700000000, -0.0075209100000000 ] - [ -0.0017896600000000, -0.0003183300000000, -0.0004826400000000 ] - [ 0.0000163400000000, -0.0006994000000000, 0.0001916100000000 ] - [ 0.0011058900000000, -0.0006590100000000, 0.0006961400000000 ] - [ -0.0009762400000000, -0.0000994400000000, -0.0003233300000000 ] - [ 0.0005922200000000, -0.0001282200000000, 0.0005215700000000 ] - [ -0.0008922600000000, -0.0001802100000000, -0.0009041500000000 ] - [ -0.0054946600000000, 0.0036012400000000, -0.0010587900000000 ] - [ -0.0020527000000000, -0.0023027500000000, 0.0011753100000000 ] - [ -0.0011833600000000, 0.0010344600000000, -0.0008489400000000 ] - [ -0.0012899600000000, 0.0003096300000000, -0.0014386900000000 ] - [ -0.0000153300000000, 0.0003917100000000, 0.0009580700000000 ] - [ -0.0010281000000000, -0.0006307600000000, 0.0005056100000000 ] - [ 0.0003375300000000, 0.0006895300000000, -0.0002606900000000 ] - [ -0.0008834200000000, -0.0004662400000000, 0.0009622400000000 ] - [ 0.0200563400000000, -0.0011512600000000, -0.0074097000000000 ] - [ 0.0151258200000000, 0.0068637500000000, -0.0038046300000000 ] - [ 0.0009375800000000, 0.0002736700000000, 0.0016336500000000 ] - [ 0.0010888800000000, 0.0000634100000000, 0.0019734000000000 ] - [ -0.0770440300000000, 0.0097646000000000, -0.0900959700000000 ] - [ 0.0069817900000000, -0.0005458800000000, -0.0007534500000000 ] - [ -0.0022780400000000, 0.0023900300000000, -0.0044509200000000 ] - [ 0.0037715800000000, 0.0001847900000000, 0.0014955900000000 ] - [ -0.0049770200000000, 0.0011212800000000, 0.0003242900000000 ] - [ 0.0033067700000000, 0.0004065000000000, 0.0002203500000000 ] - [ -0.0029932100000000, 0.0001855000000000, 0.0002872600000000 ] - [ 0.0022890600000000, 0.0003999900000000, 0.0014823300000000 ] - [ -0.0017819700000000, 0.0010554500000000, -0.0015325200000000 ] - [ 0.0023463900000000, -0.0005322600000000, -0.0006870100000000 ] - [ -0.0017122800000000, 0.0012085800000000, 0.0006948500000000 ] - [ 0.0017706100000000, 0.0002683800000000, -0.0003395800000000 ] - [ -0.0163063000000000, -0.0024526400000000, -0.0033850700000000 ] - [ 0.0040192500000000, 0.0004397200000000, 0.0000187900000000 ] - [ -0.0063321900000000, 0.0039037100000000, -0.0038847700000000 ] - [ 0.0032038700000000, -0.0000633700000000, 0.0023166100000000 ] - [ 0.0022893400000000, -0.0020321200000000, 0.0030127000000000 ] - [ -0.0001838800000000, 0.0025011500000000, -0.0019165700000000 ] - [ 0.0014113200000000, -0.0001303600000000, 0.0002566800000000 ] - [ 0.0014845200000000, 0.0048692500000000, 0.0032460100000000 ] - [ -0.0035176400000000, -0.0004889800000000, -0.0007459700000000 ] - [ 0.0010154600000000, -0.0003929000000000, 0.0001095300000000 ] - [ -0.0018144800000000, -0.0015605500000000, -0.0011741900000000 ] - [ 0.0009229100000000, -0.0001584800000000, 0.0006846500000000 ] - [ 0.0019522700000000, 0.0010746000000000, 0.0012308900000000 ] - [ 0.0001507300000000, -0.0015513200000000, -0.0009892100000000 ] - [ 0.0006156600000000, -0.0001819700000000, 0.0000062000000000 ] - [ -0.0002061600000000, -0.0012892200000000, 0.0009885900000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0148369100000000, 0.0011744400000000, 0.0015260300000000 ] - [ -0.0004014000000000, -0.0002245400000000, -0.0004258800000000 ] - [ 0.0001033900000000, -0.0002950800000000, -0.0004947600000000 ] - [ -0.0001733200000000, -0.0003727800000000, -0.0006708600000000 ] - [ 0.0013129300000000, -0.1141974400000000, -0.0076905200000000 ] - [ -0.0000779500000000, -0.0002368300000000, 0.0000266900000000 ] - [ 0.0003158000000000, -0.0012117000000000, 0.0003704400000000 ] - [ -0.0000337100000000, -0.0002573200000000, -0.0000413100000000 ] - [ 0.0008281200000000, 0.0009869300000000, 0.0001089800000000 ] - [ 0.0005039000000000, 0.0005945600000000, 0.0001450700000000 ] - [ 0.0013081000000000, 0.0015857500000000, 0.0015687700000000 ] - [ 0.0004725700000000, 0.0002348500000000, 0.0001997800000000 ] - [ -0.0000980200000000, 0.0033861300000000, -0.0002434500000000 ] - [ 0.0003090800000000, -0.0003814700000000, -0.0000986500000000 ] - [ -0.0002342600000000, 0.0001913800000000, -0.0000594200000000 ] - [ 0.0001252400000000, -0.0003811700000000, 0.0000330300000000 ] - [ -0.0014777500000000, -0.0039883900000000, 0.0010438000000000 ] - [ -0.0006666500000000, -0.0007180500000000, -0.0003483000000000 ] - [ 0.0001620100000000, -0.0020383400000000, -0.0003171900000000 ] - [ 0.0000969900000000, -0.0005694800000000, 0.0003194600000000 ] - [ -0.0050881700000000, 0.0252645700000000, -0.0044794200000000 ] - [ -0.0004530400000000, 0.0001758100000000, -0.0001411700000000 ] - [ -0.0004097600000000, 0.0016676100000000, -0.0005787300000000 ] - [ -0.0004340600000000, 0.0000715300000000, -0.0000971800000000 ] - [ -0.0015397500000000, -0.0024411400000000, -0.0060471800000000 ] - [ -0.0000626600000000, -0.0000380600000000, 0.0005466500000000 ] - [ -0.0055504000000000, -0.0007796400000000, 0.0086368100000000 ] - [ 0.0001528000000000, -0.0002046100000000, 0.0008011400000000 ] - [ 0.0017873300000000, 0.0115472700000000, -0.0003086000000000 ] - [ 0.0000584200000000, 0.0000463800000000, -0.0006045400000000 ] - [ -0.0006453100000000, 0.0011025600000000, 0.0004908100000000 ] - [ 0.0002508400000000, -0.0000894200000000, -0.0005911500000000 ] - [ -0.0002523900000000, 0.0005077300000000, -0.0001451300000000 ] - [ 0.0002629900000000, 0.0005100100000000, 0.0000112600000000 ] - [ -0.0000086800000000, 0.0002548800000000, 0.0000483300000000 ] - [ -0.0000107900000000, 0.0002537500000000, 0.0001323200000000 ] - [ 0.0110782800000000, 0.0077023200000000, 0.0191781700000000 ] - [ 0.0003757200000000, -0.0002477200000000, 0.0000541800000000 ] - [ 0.0006942700000000, -0.0013501500000000, -0.0009321700000000 ] - [ 0.0003202900000000, -0.0003099100000000, -0.0001698100000000 ] - [ 0.0005668700000000, -0.0011524300000000, -0.0006684600000000 ] - [ -0.0073129600000000, -0.0049168600000000, -0.0019623600000000 ] - [ -0.0001106700000000, -0.0006262800000000, 0.0002054300000000 ] - [ -0.0015237600000000, -0.0013514500000000, 0.0003678200000000 ] - [ -0.0004521300000000, 0.0028720500000000, -0.0010894200000000 ] - [ 0.0001084700000000, -0.0000510400000000, 0.0000497900000000 ] - [ 0.0000907000000000, 0.0006086800000000, -0.0000849100000000 ] - [ 0.0000280100000000, 0.0000856500000000, 0.0000142200000000 ] - [ -0.0030005600000000, -0.0009926600000000, -0.0002150100000000 ] - [ 0.0003358000000000, -0.0009581200000000, 0.0001318500000000 ] - [ -0.0004302100000000, -0.0002095700000000, -0.0000008000000000 ] - [ 0.0006681400000000, -0.0013239500000000, 0.0020492800000000 ] - [ -0.0004261200000000, 0.0001314900000000, 0.0006922900000000 ] - [ 0.0008846800000000, 0.0008096300000000, 0.0003602900000000 ] - [ -0.0007053600000000, 0.0010062000000000, -0.0001514800000000 ] - [ -0.0001244500000000, 0.0000114500000000, 0.0006396600000000 ] - [ 0.0022267100000000, 0.0099452000000000, 0.0039543300000000 ] - [ 0.0011427300000000, 0.0038014800000000, -0.0010407500000000 ] - [ -0.0002999800000000, 0.0005184400000000, 0.0000049400000000 ] - [ 0.0004123800000000, 0.0027967000000000, -0.0002393200000000 ] - [ -0.0123110100000000, 0.0402691000000000, -0.0219319300000000 ] - [ 0.0000818100000000, 0.0007905800000000, -0.0005619400000000 ] - [ 0.0012724300000000, 0.0058033500000000, -0.0015874800000000 ] - [ -0.0000402500000000, 0.0009634700000000, -0.0007256100000000 ] - [ 0.0021906000000000, -0.0138107400000000, 0.0037745600000000 ] - [ -0.0003371200000000, 0.0000961200000000, 0.0004097800000000 ] - [ 0.0004284900000000, -0.0016837400000000, 0.0001283800000000 ] - [ -0.0003330200000000, 0.0002892100000000, 0.0004435600000000 ] - [ 0.0010985400000000, -0.0015462900000000, -0.0006430500000000 ] - [ -0.0002585900000000, -0.0005769600000000, 0.0000159700000000 ] - [ -0.0001987600000000, -0.0020445200000000, -0.0004072600000000 ] - [ 0.0000101400000000, 0.0000016000000000, -0.0007026900000000 ] - [ 0.0032026700000000, 0.0340661300000000, 0.0131882700000000 ] - [ 0.0001356800000000, 0.0005541100000000, -0.0000915100000000 ] - [ -0.0032833300000000, 0.0010670700000000, 0.0003264100000000 ] - [ 0.0000232100000000, 0.0003393400000000, 0.0001398000000000 ] - [ 0.0006249600000000, -0.0001099000000000, 0.0005285400000000 ] - [ -0.0016034700000000, 0.0002342100000000, 0.0009869700000000 ] - [ 0.0001327300000000, 0.0006450800000000, -0.0000752300000000 ] - [ -0.0023367000000000, -0.0053579200000000, -0.0041069600000000 ] - [ 0.0001270100000000, 0.0072585100000000, -0.0019223700000000 ] - [ -0.0000505000000000, -0.0004152500000000, -0.0000066300000000 ] - [ 0.0008107300000000, -0.0003839500000000, -0.0008280300000000 ] - [ -0.0002168000000000, -0.0002975300000000, 0.0000225900000000 ] - [ -0.0005838700000000, -0.0011865800000000, -0.0003264000000000 ] - [ 0.0008422200000000, -0.0010742000000000, -0.0000602900000000 ] - [ -0.0000185200000000, -0.0005398200000000, 0.0000089000000000 ] - [ 0.0007744800000000, -0.0012803600000000, 0.0002299800000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0146575100000000, -0.0013726900000000, -0.0027618100000000 ] - [ 0.0006968600000000, 0.0000139700000000, -0.0007891300000000 ] - [ 0.0002156500000000, 0.0000851900000000, -0.0007419000000000 ] - [ 0.0004844600000000, 0.0001574900000000, -0.0005637000000000 ] - [ -0.0002945600000000, 0.1147423500000000, 0.0109833800000000 ] - [ -0.0000924900000000, -0.0000315400000000, -0.0000713200000000 ] - [ -0.0004714400000000, 0.0009397900000000, -0.0004199900000000 ] - [ -0.0001311600000000, -0.0000123900000000, 0.0000056700000000 ] - [ 0.0000927400000000, -0.0010234800000000, 0.0000565200000000 ] - [ 0.0004083000000000, -0.0006397700000000, 0.0000081900000000 ] - [ -0.0003978600000000, -0.0016544000000000, -0.0014330600000000 ] - [ 0.0004395700000000, -0.0003067700000000, -0.0000533200000000 ] - [ 0.0000594300000000, -0.0043164500000000, 0.0002781800000000 ] - [ -0.0003027000000000, -0.0005502300000000, 0.0000981400000000 ] - [ 0.0002323900000000, -0.0011274400000000, 0.0000558900000000 ] - [ -0.0001299600000000, -0.0005458700000000, -0.0000322400000000 ] - [ 0.0017064900000000, 0.0037188000000000, -0.0010619200000000 ] - [ 0.0008135200000000, 0.0004440100000000, 0.0003742700000000 ] - [ -0.0000011800000000, 0.0017708000000000, 0.0003400000000000 ] - [ 0.0000605000000000, 0.0002996800000000, -0.0002856600000000 ] - [ 0.0042478100000000, -0.0257501600000000, 0.0043577500000000 ] - [ -0.0004647500000000, -0.0002426900000000, -0.0000068500000000 ] - [ -0.0004993100000000, -0.0017036200000000, 0.0004115800000000 ] - [ -0.0004837800000000, -0.0001433900000000, -0.0000510100000000 ] - [ 0.0012265700000000, 0.0022734000000000, 0.0073000600000000 ] - [ -0.0002591300000000, -0.0001829100000000, 0.0006862900000000 ] - [ 0.0052816900000000, 0.0005741500000000, -0.0074504800000000 ] - [ -0.0004722500000000, -0.0000108700000000, 0.0004230000000000 ] - [ -0.0013936600000000, -0.0117028200000000, -0.0009411000000000 ] - [ 0.0002500200000000, -0.0002521800000000, -0.0006137400000000 ] - [ 0.0009689100000000, -0.0013300700000000, -0.0017278600000000 ] - [ 0.0000536800000000, -0.0001144600000000, -0.0006251300000000 ] - [ 0.0000803800000000, -0.0007773900000000, 0.0001089400000000 ] - [ -0.0004079100000000, -0.0007760000000000, -0.0000392600000000 ] - [ -0.0001529000000000, -0.0005253000000000, -0.0000767500000000 ] - [ -0.0001386900000000, -0.0005250600000000, -0.0001506900000000 ] - [ -0.0100998100000000, -0.0077763400000000, -0.0189150600000000 ] - [ 0.0005399300000000, 0.0001992500000000, 0.0000998500000000 ] - [ 0.0002286400000000, 0.0012899000000000, 0.0010772200000000 ] - [ 0.0005914600000000, 0.0002489500000000, 0.0003151800000000 ] - [ -0.0005499200000000, 0.0002201300000000, 0.0006713700000000 ] - [ 0.0072665300000000, 0.0040236800000000, 0.0019638500000000 ] - [ 0.0000979200000000, -0.0003072700000000, -0.0002085000000000 ] - [ 0.0015385800000000, 0.0004121100000000, -0.0003796100000000 ] - [ 0.0006266400000000, -0.0031573100000000, 0.0011588500000000 ] - [ 0.0000422000000000, -0.0002186900000000, -0.0000304800000000 ] - [ 0.0000785200000000, -0.0008743700000000, 0.0001132500000000 ] - [ 0.0001210100000000, -0.0003575400000000, 0.0000014500000000 ] - [ 0.0020718100000000, 0.0009110900000000, 0.0000815100000000 ] - [ -0.0012517800000000, 0.0008751100000000, -0.0002715900000000 ] - [ -0.0004896900000000, 0.0001496200000000, -0.0001567300000000 ] - [ -0.0015888800000000, 0.0012686500000000, -0.0022115200000000 ] - [ 0.0001047600000000, -0.0003494300000000, 0.0005388500000000 ] - [ -0.0012000200000000, -0.0010337500000000, 0.0008715800000000 ] - [ 0.0003862300000000, -0.0012129600000000, 0.0013643400000000 ] - [ -0.0001851700000000, -0.0002157600000000, 0.0005773600000000 ] - [ -0.0025654900000000, -0.0090512500000000, -0.0030898100000000 ] - [ -0.0013799200000000, -0.0028709700000000, 0.0019529000000000 ] - [ -0.0000073300000000, 0.0003712800000000, 0.0009456300000000 ] - [ -0.0007210300000000, -0.0019150700000000, 0.0011912200000000 ] - [ 0.0119476700000000, -0.0390046600000000, 0.0197575400000000 ] - [ 0.0002363300000000, 0.0000982300000000, -0.0003761500000000 ] - [ -0.0009755200000000, -0.0049089900000000, 0.0006612300000000 ] - [ 0.0003719300000000, -0.0000702000000000, -0.0002100600000000 ] - [ -0.0025229600000000, 0.0146982200000000, -0.0029243600000000 ] - [ 0.0000325300000000, 0.0007899500000000, 0.0005310800000000 ] - [ -0.0007498500000000, 0.0025555000000000, 0.0008289500000000 ] - [ 0.0000314800000000, 0.0005908400000000, 0.0004995300000000 ] - [ -0.0007433000000000, 0.0024151500000000, -0.0003147400000000 ] - [ 0.0005657700000000, 0.0014553100000000, -0.0009708500000000 ] - [ 0.0005067100000000, 0.0029356400000000, -0.0005142800000000 ] - [ 0.0003000500000000, 0.0008832900000000, -0.0002340600000000 ] - [ -0.0037108700000000, -0.0342407400000000, -0.0148199900000000 ] - [ -0.0001238700000000, 0.0006690500000000, 0.0000905600000000 ] - [ 0.0032382000000000, 0.0001346100000000, -0.0003001700000000 ] - [ -0.0000118900000000, 0.0008813300000000, -0.0001309800000000 ] - [ -0.0006135800000000, 0.0013408200000000, -0.0005276100000000 ] - [ 0.0015675900000000, 0.0010027200000000, -0.0009823000000000 ] - [ -0.0001249800000000, 0.0005814800000000, 0.0000819900000000 ] - [ 0.0023508100000000, 0.0066414000000000, 0.0041366000000000 ] - [ -0.0002477100000000, -0.0078176100000000, 0.0015016000000000 ] - [ 0.0000534400000000, -0.0005569300000000, 0.0000063400000000 ] - [ -0.0008134300000000, -0.0005821900000000, 0.0008295000000000 ] - [ 0.0002204500000000, -0.0006751300000000, -0.0000201000000000 ] - [ 0.0005853000000000, 0.0002092100000000, 0.0003245900000000 ] - [ -0.0008502800000000, 0.0000915300000000, 0.0000568900000000 ] - [ 0.0000213900000000, -0.0004369100000000, -0.0000071900000000 ] - [ -0.0007643500000000, 0.0002882800000000, -0.0002256300000000 ]- atom: 5 displacement: [ -0.0024364337725879, 0.0000000000000000, 0.0096986488992948 ] forces: - [ 0.0069534000000000, 0.0017027900000000, -0.0058776200000000 ] - [ 0.0009149500000000, -0.0003087200000000, -0.0017056600000000 ] - [ -0.0007712200000000, 0.0008149500000000, 0.0030187400000000 ] - [ 0.0006101100000000, -0.0000059500000000, 0.0004636800000000 ] - [ -0.0873381000000000, -0.0084940300000000, -0.2493005200000000 ] - [ 0.0001268700000000, -0.0000756900000000, -0.0000508800000000 ] - [ -0.0011212500000000, 0.0001644800000000, 0.0049698200000000 ] - [ 0.0008584500000000, -0.0001657300000000, 0.0006569500000000 ] - [ -0.0009239700000000, -0.0014271000000000, -0.0005387700000000 ] - [ 0.0009678200000000, -0.0000682200000000, 0.0000494000000000 ] - [ 0.0012629900000000, 0.0020459400000000, 0.0011249600000000 ] - [ 0.0005463200000000, -0.0000301700000000, 0.0002065800000000 ] - [ 0.0000406500000000, 0.0003888300000000, -0.0011918300000000 ] - [ 0.0006571800000000, -0.0004401800000000, -0.0003608600000000 ] - [ -0.0017051300000000, -0.0009239100000000, 0.0011707900000000 ] - [ 0.0006858900000000, -0.0004200100000000, 0.0000864700000000 ] - [ -0.0137619200000000, -0.0015445900000000, 0.0062242200000000 ] - [ 0.0011010000000000, 0.0000374400000000, 0.0001760200000000 ] - [ 0.0081762500000000, 0.0002194000000000, 0.0202637600000000 ] - [ 0.0002628400000000, -0.0004156500000000, 0.0004787200000000 ] - [ -0.0010538400000000, 0.0032140600000000, -0.0048783200000000 ] - [ -0.0002527300000000, -0.0000771600000000, -0.0001551600000000 ] - [ -0.0016549000000000, -0.0014306300000000, 0.0030866700000000 ] - [ 0.0000116600000000, -0.0001352500000000, 0.0002718200000000 ] - [ 0.0018805300000000, -0.0056688800000000, 0.0114003800000000 ] - [ 0.0002883200000000, -0.0001523700000000, 0.0008563900000000 ] - [ -0.0130049100000000, 0.0055686600000000, 0.0168782700000000 ] - [ 0.0006710100000000, -0.0000321200000000, 0.0004001400000000 ] - [ -0.0007726800000000, -0.0029275900000000, -0.0032914700000000 ] - [ 0.0004807400000000, -0.0001998500000000, -0.0007771800000000 ] - [ -0.0011121000000000, 0.0008357900000000, 0.0013162500000000 ] - [ 0.0007397300000000, -0.0001910400000000, -0.0004392100000000 ] - [ -0.0001917200000000, -0.0001854600000000, -0.0008320700000000 ] - [ -0.0005808500000000, -0.0002072400000000, -0.0009316400000000 ] - [ 0.0002353600000000, 0.0000002800000000, 0.0008658000000000 ] - [ 0.0001646800000000, -0.0000817700000000, 0.0008501200000000 ] - [ 0.0101564200000000, 0.0142977000000000, 0.0142090100000000 ] - [ 0.0006684200000000, 0.0001551600000000, 0.0004929500000000 ] - [ -0.0018637000000000, -0.0017793400000000, 0.0017165100000000 ] - [ 0.0010008600000000, -0.0001846700000000, -0.0000208200000000 ] - [ -0.0007065400000000, -0.0009794100000000, -0.0010751300000000 ] - [ 0.0065558700000000, -0.0009358400000000, -0.0060340600000000 ] - [ 0.0029027400000000, -0.0001417000000000, 0.0003466900000000 ] - [ -0.0037694000000000, -0.0007756500000000, 0.0027578000000000 ] - [ -0.0003432100000000, 0.0008313800000000, -0.0022823100000000 ] - [ 0.0001532600000000, -0.0001573200000000, 0.0002041600000000 ] - [ -0.0002872400000000, -0.0000345300000000, 0.0010259200000000 ] - [ 0.0007469800000000, -0.0001513300000000, 0.0002601200000000 ] - [ 0.0001901000000000, 0.0002663600000000, -0.0023907200000000 ] - [ -0.0008025700000000, 0.0008718500000000, -0.0015287300000000 ] - [ 0.0007297600000000, -0.0019713800000000, 0.0027649800000000 ] - [ 0.0006039300000000, -0.0013166700000000, 0.0026882400000000 ] - [ -0.0007408800000000, -0.0001111500000000, 0.0008410000000000 ] - [ 0.0014635900000000, 0.0009837600000000, 0.0002083900000000 ] - [ 0.0007749100000000, -0.0008484200000000, 0.0009437600000000 ] - [ -0.0004792300000000, -0.0002403700000000, 0.0007647600000000 ] - [ 0.0028821000000000, 0.0025318900000000, 0.0149871400000000 ] - [ -0.0037208800000000, -0.0019452800000000, 0.0036822500000000 ] - [ -0.0039909700000000, -0.0008915000000000, -0.0065368200000000 ] - [ 0.0005645800000000, 0.0022035000000000, -0.0023299800000000 ] - [ 0.0780257600000000, -0.0148661700000000, 0.1737729500000000 ] - [ 0.0000152800000000, 0.0001302600000000, -0.0008919500000000 ] - [ 0.0070202800000000, 0.0052109300000000, -0.0122923800000000 ] - [ -0.0025127500000000, 0.0010870600000000, -0.0005258400000000 ] - [ 0.0003991500000000, -0.0009479900000000, 0.0069883700000000 ] - [ -0.0008753900000000, 0.0004206200000000, 0.0006023900000000 ] - [ 0.0011909200000000, 0.0015006100000000, -0.0028989300000000 ] - [ -0.0013503700000000, 0.0004173000000000, 0.0000053400000000 ] - [ 0.0008480600000000, 0.0011602800000000, 0.0009166300000000 ] - [ -0.0007412400000000, 0.0001064000000000, 0.0012814600000000 ] - [ 0.0006115100000000, -0.0002808100000000, -0.0022681500000000 ] - [ -0.0002073700000000, 0.0004530200000000, -0.0015402400000000 ] - [ -0.0012000300000000, 0.0092477700000000, 0.0180821900000000 ] - [ -0.0008613700000000, 0.0007105500000000, 0.0002363100000000 ] - [ 0.0080693600000000, 0.0028856700000000, -0.0069165800000000 ] - [ -0.0011266200000000, 0.0006996700000000, -0.0008765100000000 ] - [ -0.0011438300000000, 0.0008835900000000, 0.0008340100000000 ] - [ 0.0023561400000000, 0.0022324600000000, 0.0015887100000000 ] - [ -0.0002988600000000, 0.0011477600000000, -0.0017160400000000 ] - [ -0.0024884600000000, -0.0063559600000000, -0.0061007200000000 ] - [ -0.0006112700000000, -0.0012016100000000, 0.0039571200000000 ] - [ -0.0001545800000000, -0.0005205500000000, 0.0000459600000000 ] - [ 0.0009519800000000, -0.0013134000000000, -0.0016869800000000 ] - [ -0.0004932500000000, -0.0004886400000000, -0.0003098000000000 ] - [ -0.0004847900000000, -0.0007903200000000, 0.0000949600000000 ] - [ 0.0014360400000000, -0.0013454300000000, 0.0010682000000000 ] - [ -0.0001829500000000, -0.0005779200000000, -0.0004873100000000 ] - [ -0.0022716800000000, 0.0013345100000000, -0.0011430300000000 ]- atom: 5 displacement: [ 0.0024364337725879, 0.0000000000000000, -0.0096986488992948 ] forces: - [ -0.0064904000000000, -0.0018721900000000, 0.0046952200000000 ] - [ -0.0006034900000000, 0.0000852900000000, 0.0004709200000000 ] - [ 0.0010759900000000, -0.0010472500000000, -0.0042650400000000 ] - [ -0.0002950800000000, -0.0001983700000000, -0.0016787700000000 ] - [ 0.0827657500000000, 0.0099782200000000, 0.2436723200000000 ] - [ -0.0002759700000000, -0.0001902700000000, 0.0000275700000000 ] - [ 0.0009489200000000, -0.0004199400000000, -0.0050058800000000 ] - [ -0.0010105300000000, -0.0000981300000000, -0.0006801600000000 ] - [ 0.0018310000000000, 0.0013431100000000, 0.0006757300000000 ] - [ -0.0000508600000000, 0.0000055900000000, 0.0001033900000000 ] - [ -0.0003450900000000, -0.0020916200000000, -0.0009493100000000 ] - [ 0.0003742800000000, -0.0000282400000000, -0.0000468100000000 ] - [ -0.0000306800000000, -0.0013173600000000, 0.0011727500000000 ] - [ -0.0006599900000000, -0.0004934600000000, 0.0003604300000000 ] - [ 0.0017099500000000, -0.0000114500000000, -0.0011690700000000 ] - [ -0.0006875400000000, -0.0005086700000000, -0.0000813000000000 ] - [ 0.0136811100000000, 0.0012820500000000, -0.0060728500000000 ] - [ -0.0009454000000000, -0.0003007900000000, -0.0001363200000000 ] - [ -0.0081127000000000, -0.0004740000000000, -0.0204526000000000 ] - [ -0.0001073100000000, 0.0001479400000000, -0.0004539900000000 ] - [ 0.0001045200000000, -0.0031299900000000, 0.0046788800000000 ] - [ -0.0006637700000000, 0.0000185000000000, -0.0000039300000000 ] - [ 0.0007291100000000, 0.0013424000000000, -0.0032270500000000 ] - [ -0.0009257400000000, 0.0000656100000000, -0.0004260800000000 ] - [ -0.0021247100000000, 0.0052504600000000, -0.0098487400000000 ] - [ -0.0005903400000000, -0.0000557600000000, 0.0003649200000000 ] - [ 0.0128365700000000, -0.0059371200000000, -0.0157983500000000 ] - [ -0.0009699800000000, -0.0001800600000000, 0.0008281800000000 ] - [ 0.0010459900000000, 0.0026898800000000, 0.0020690200000000 ] - [ -0.0001646800000000, -0.0000242800000000, -0.0004578600000000 ] - [ 0.0014075800000000, -0.0010413500000000, -0.0025342600000000 ] - [ -0.0004281800000000, -0.0000209200000000, -0.0007881200000000 ] - [ 0.0000419800000000, -0.0000794300000000, 0.0007950200000000 ] - [ 0.0004196900000000, -0.0000574400000000, 0.0008944200000000 ] - [ -0.0003968100000000, -0.0002624000000000, -0.0009113000000000 ] - [ -0.0003180200000000, -0.0001795800000000, -0.0008773000000000 ] - [ -0.0089804600000000, -0.0140817400000000, -0.0137846500000000 ] - [ 0.0002464900000000, -0.0002343000000000, -0.0003434200000000 ] - [ 0.0027943200000000, 0.0017394000000000, -0.0015556400000000 ] - [ -0.0000817400000000, 0.0001147900000000, 0.0001817500000000 ] - [ 0.0007022100000000, 0.0000426200000000, 0.0010611600000000 ] - [ -0.0065453600000000, -0.0000188300000000, 0.0059492900000000 ] - [ -0.0029275200000000, -0.0007961600000000, -0.0003395200000000 ] - [ 0.0038054600000000, -0.0001522400000000, -0.0027587600000000 ] - [ 0.0004920500000000, -0.0010780600000000, 0.0022837400000000 ] - [ 0.0000084900000000, -0.0001069100000000, -0.0001629200000000 ] - [ 0.0004428000000000, -0.0002347900000000, -0.0009868400000000 ] - [ -0.0005916100000000, -0.0001154600000000, -0.0002227700000000 ] - [ -0.0010786700000000, -0.0003285800000000, 0.0022225400000000 ] - [ -0.0001196300000000, -0.0009251200000000, 0.0013681700000000 ] - [ -0.0016610200000000, 0.0019317900000000, -0.0029403900000000 ] - [ -0.0015064700000000, 0.0012326000000000, -0.0028232200000000 ] - [ 0.0004348800000000, -0.0000989800000000, 0.0003789700000000 ] - [ -0.0017518800000000, -0.0011874600000000, 0.0010143000000000 ] - [ -0.0010908300000000, 0.0006231000000000, 0.0003025400000000 ] - [ 0.0001736500000000, 0.0000246100000000, 0.0004658800000000 ] - [ -0.0033620700000000, -0.0016435800000000, -0.0139074400000000 ] - [ 0.0034421400000000, 0.0028473100000000, -0.0027587400000000 ] - [ 0.0036722400000000, 0.0017782100000000, 0.0074252900000000 ] - [ -0.0008957300000000, -0.0013153200000000, 0.0032542300000000 ] - [ -0.0729231700000000, 0.0149063000000000, -0.1684173800000000 ] - [ 0.0002911500000000, 0.0007583900000000, -0.0000429000000000 ] - [ -0.0067070100000000, -0.0043362800000000, 0.0113425900000000 ] - [ 0.0028216500000000, -0.0002029500000000, -0.0004233700000000 ] - [ -0.0006954200000000, 0.0018086800000000, -0.0059609500000000 ] - [ 0.0005543000000000, 0.0004659700000000, 0.0003404500000000 ] - [ -0.0014996900000000, -0.0006066500000000, 0.0038221500000000 ] - [ 0.0010356800000000, 0.0004701200000000, 0.0009277700000000 ] - [ -0.0005470300000000, -0.0002632900000000, -0.0018299600000000 ] - [ 0.0010520000000000, 0.0007667400000000, -0.0022065500000000 ] - [ -0.0002943500000000, 0.0011583800000000, 0.0013150700000000 ] - [ 0.0005180400000000, 0.0004301400000000, 0.0005914200000000 ] - [ 0.0007393400000000, -0.0092496200000000, -0.0188936000000000 ] - [ 0.0008567800000000, 0.0005137200000000, -0.0002439300000000 ] - [ -0.0079924100000000, -0.0016467600000000, 0.0069007400000000 ] - [ 0.0011198500000000, 0.0005241800000000, 0.0008858300000000 ] - [ 0.0011374100000000, 0.0003510100000000, -0.0008505200000000 ] - [ -0.0023404000000000, -0.0010127800000000, -0.0016102800000000 ] - [ 0.0002992900000000, 0.0000754900000000, 0.0017235300000000 ] - [ 0.0024745100000000, 0.0075451900000000, 0.0060683300000000 ] - [ 0.0005235800000000, 0.0004685300000000, -0.0041064500000000 ] - [ 0.0001527600000000, -0.0004555700000000, -0.0000495900000000 ] - [ -0.0009422900000000, 0.0003306000000000, 0.0016874100000000 ] - [ 0.0004911300000000, -0.0004858300000000, 0.0003115900000000 ] - [ 0.0004756900000000, -0.0001927700000000, -0.0001016800000000 ] - [ -0.0014322900000000, 0.0003693100000000, -0.0010780700000000 ] - [ 0.0001851000000000, -0.0003978400000000, 0.0004885500000000 ] - [ 0.0022488600000000, -0.0022982700000000, 0.0011426000000000 ]- atom: 9 displacement: [ 0.0099999994904500, 0.0000000000000000, -0.0000031923346808 ] forces: - [ -0.0029811400000000, 0.0000981400000000, -0.0009402500000000 ] - [ 0.0015818600000000, -0.0002256700000000, -0.0007399100000000 ] - [ -0.0002768200000000, -0.0042431900000000, -0.0057819000000000 ] - [ 0.0013590700000000, -0.0001199800000000, -0.0003647300000000 ] - [ -0.0009110700000000, 0.0002393200000000, -0.0016440000000000 ] - [ 0.0013728400000000, -0.0000827200000000, 0.0008764800000000 ] - [ -0.0012161200000000, 0.0007248800000000, 0.0005302700000000 ] - [ 0.0006768100000000, -0.0001166600000000, 0.0002683700000000 ] - [ -0.0570751400000000, -0.0717218000000000, -0.0499270900000000 ] - [ 0.0015247500000000, 0.0000601000000000, 0.0003020700000000 ] - [ -0.0009672400000000, -0.0006217500000000, -0.0007896700000000 ] - [ 0.0012861600000000, 0.0001861800000000, 0.0006228500000000 ] - [ -0.0040124500000000, -0.0080980200000000, -0.0046237800000000 ] - [ 0.0033513600000000, -0.0003545300000000, -0.0001339300000000 ] - [ -0.0030593000000000, -0.0012145700000000, 0.0004778700000000 ] - [ 0.0017703300000000, -0.0004779300000000, -0.0001043100000000 ] - [ -0.0037267100000000, 0.0045434900000000, -0.0015376200000000 ] - [ 0.0013951500000000, -0.0001367200000000, 0.0005548000000000 ] - [ -0.0012060200000000, -0.0001757400000000, -0.0015352200000000 ] - [ 0.0010266700000000, -0.0001537900000000, 0.0007361400000000 ] - [ 0.0012887100000000, -0.0001596200000000, -0.0028439500000000 ] - [ 0.0008911300000000, -0.0009271400000000, 0.0010210900000000 ] - [ 0.0027768300000000, -0.0030270200000000, 0.0115929300000000 ] - [ 0.0003411700000000, -0.0003992700000000, 0.0001544000000000 ] - [ 0.0086444000000000, 0.0081134300000000, -0.0000641400000000 ] - [ 0.0011416200000000, -0.0003289600000000, 0.0004790100000000 ] - [ -0.0004131800000000, 0.0004345100000000, 0.0005399900000000 ] - [ 0.0002739900000000, -0.0003101100000000, 0.0009700200000000 ] - [ 0.0010886300000000, -0.0005706200000000, -0.0013275200000000 ] - [ 0.0016671400000000, 0.0005103500000000, 0.0000774700000000 ] - [ 0.0000716100000000, -0.0010580000000000, -0.0000333700000000 ] - [ 0.0011304400000000, -0.0000402900000000, -0.0010740800000000 ] - [ 0.0010697700000000, 0.0104166300000000, 0.0100654100000000 ] - [ 0.0013662300000000, -0.0002134200000000, 0.0005607800000000 ] - [ -0.0005348600000000, 0.0000985300000000, -0.0025239300000000 ] - [ 0.0011169700000000, -0.0002671000000000, 0.0008483500000000 ] - [ 0.0012644800000000, 0.0014095000000000, 0.0000334700000000 ] - [ 0.0012697300000000, 0.0004155500000000, 0.0000188500000000 ] - [ 0.0006026200000000, -0.0000568800000000, 0.0001012300000000 ] - [ 0.0006061000000000, 0.0003596900000000, 0.0003761700000000 ] - [ 0.0022708500000000, -0.0048503300000000, 0.0016977700000000 ] - [ 0.0027410700000000, -0.0000963300000000, -0.0011581000000000 ] - [ 0.0000926900000000, -0.0004410300000000, -0.0002801900000000 ] - [ 0.0009624100000000, -0.0001646000000000, 0.0001901400000000 ] - [ 0.0016725300000000, -0.0009283200000000, 0.0000574900000000 ] - [ 0.0050460700000000, 0.0023831800000000, 0.0019166200000000 ] - [ 0.0009095100000000, -0.0012572100000000, 0.0013128800000000 ] - [ 0.0008020100000000, -0.0001574300000000, 0.0014282300000000 ] - [ -0.0021219400000000, 0.0012984600000000, -0.0005761300000000 ] - [ 0.0003977500000000, -0.0000233400000000, 0.0000460000000000 ] - [ -0.0005174100000000, 0.0006342400000000, -0.0013166500000000 ] - [ 0.0003018300000000, -0.0002073100000000, 0.0004004200000000 ] - [ -0.0035490300000000, 0.0079452800000000, 0.0001800900000000 ] - [ 0.0014701200000000, -0.0000698500000000, 0.0005120000000000 ] - [ -0.0021783900000000, 0.0001201000000000, 0.0011098700000000 ] - [ 0.0009329000000000, -0.0001438300000000, 0.0007801800000000 ] - [ 0.0072809000000000, 0.0014800900000000, 0.0019321800000000 ] - [ -0.0035854900000000, -0.0000679400000000, 0.0004027700000000 ] - [ 0.0011356300000000, -0.0003242600000000, 0.0019074200000000 ] - [ -0.0023720800000000, 0.0003168200000000, -0.0005288400000000 ] - [ -0.0020166400000000, -0.0036097400000000, 0.0047576500000000 ] - [ -0.0028775500000000, 0.0005363500000000, -0.0004254600000000 ] - [ 0.0003048600000000, -0.0004312400000000, -0.0010061500000000 ] - [ -0.0006923100000000, 0.0004018700000000, -0.0008732600000000 ] - [ -0.0057700900000000, 0.0032158600000000, 0.0037143100000000 ] - [ -0.0058207200000000, -0.0001269200000000, -0.0031529800000000 ] - [ 0.0009269800000000, 0.0072540400000000, -0.0029255900000000 ] - [ -0.0024116800000000, 0.0003900700000000, 0.0002852900000000 ] - [ 0.0371830100000000, 0.0430286000000000, 0.0198017900000000 ] - [ -0.0038820100000000, 0.0009373800000000, -0.0004371100000000 ] - [ 0.0045533500000000, 0.0008657500000000, 0.0012451800000000 ] - [ -0.0024920000000000, 0.0005796900000000, -0.0013823800000000 ] - [ 0.0027497300000000, -0.0004932700000000, 0.0030519400000000 ] - [ -0.0019195200000000, 0.0009829800000000, -0.0014332700000000 ] - [ 0.0176246800000000, 0.0126413500000000, 0.0141141400000000 ] - [ -0.0022048000000000, 0.0008563000000000, -0.0002643900000000 ] - [ -0.0000359000000000, -0.0037716500000000, -0.0031194100000000 ] - [ -0.0016480700000000, 0.0010479200000000, -0.0003126400000000 ] - [ -0.0024660100000000, -0.0012093600000000, 0.0028422000000000 ] - [ -0.0021122300000000, 0.0008416500000000, -0.0014657100000000 ] - [ 0.0008132500000000, -0.0002946000000000, 0.0010127000000000 ] - [ -0.0007163600000000, -0.0006204500000000, -0.0004472400000000 ] - [ 0.0022514600000000, -0.0010176700000000, 0.0002516800000000 ] - [ -0.0007225600000000, -0.0005878600000000, -0.0000875000000000 ] - [ 0.0001337500000000, 0.0006133300000000, -0.0012013500000000 ] - [ -0.0006546900000000, -0.0005870200000000, -0.0000965900000000 ] - [ -0.0037861200000000, 0.0007945200000000, 0.0029859900000000 ] - [ -0.0015803000000000, -0.0001930800000000, -0.0006645800000000 ]- atom: 9 displacement: [ -0.0099999994904500, 0.0000000000000000, 0.0000031923346808 ] forces: - [ 0.0032861500000000, -0.0003277200000000, -0.0002671400000000 ] - [ -0.0012739300000000, 0.0000055400000000, -0.0004946900000000 ] - [ 0.0006036400000000, 0.0040210000000000, 0.0045557000000000 ] - [ -0.0010503400000000, -0.0000983300000000, -0.0008657800000000 ] - [ 0.0007453100000000, -0.0004982000000000, 0.0016064800000000 ] - [ -0.0015380800000000, -0.0001781600000000, -0.0009225000000000 ] - [ 0.0010553100000000, -0.0009857800000000, -0.0005654600000000 ] - [ -0.0008261500000000, -0.0001526900000000, -0.0002926200000000 ] - [ 0.0575859500000000, 0.0705027000000000, 0.0494692200000000 ] - [ -0.0006057400000000, -0.0001119600000000, -0.0001385200000000 ] - [ 0.0018877600000000, 0.0005618100000000, 0.0009505400000000 ] - [ -0.0003693100000000, -0.0002485300000000, -0.0004621300000000 ] - [ 0.0039524800000000, 0.0071134500000000, 0.0046080100000000 ] - [ -0.0033626300000000, -0.0005876800000000, 0.0001309700000000 ] - [ 0.0030565200000000, 0.0002805300000000, -0.0004789300000000 ] - [ -0.0017824400000000, -0.0004600600000000, 0.0001071100000000 ] - [ 0.0038672700000000, -0.0048038700000000, 0.0015642600000000 ] - [ -0.0012387800000000, -0.0001260500000000, -0.0005163300000000 ] - [ 0.0013665800000000, -0.0000862700000000, 0.0015831600000000 ] - [ -0.0008677200000000, -0.0001108500000000, -0.0006996000000000 ] - [ -0.0021851000000000, 0.0000807000000000, 0.0026607800000000 ] - [ -0.0018159300000000, 0.0008752700000000, -0.0011924200000000 ] - [ -0.0037058700000000, 0.0029712200000000, -0.0116793200000000 ] - [ -0.0012590700000000, 0.0003507900000000, -0.0003181900000000 ] - [ -0.0088515800000000, -0.0082433400000000, 0.0013153600000000 ] - [ -0.0014525800000000, 0.0001068100000000, 0.0007587300000000 ] - [ 0.0001049300000000, -0.0006509300000000, 0.0006892100000000 ] - [ -0.0005787500000000, 0.0001020600000000, 0.0002517300000000 ] - [ -0.0008014300000000, 0.0003553000000000, 0.0001090800000000 ] - [ -0.0013488500000000, -0.0007333400000000, -0.0013180800000000 ] - [ 0.0002319500000000, 0.0008364100000000, -0.0011983100000000 ] - [ -0.0008186800000000, -0.0001870600000000, -0.0001618400000000 ] - [ -0.0012269000000000, -0.0107572600000000, -0.0102515000000000 ] - [ -0.0015335100000000, -0.0000473900000000, -0.0006053800000000 ] - [ 0.0003815800000000, -0.0003707200000000, 0.0024956400000000 ] - [ -0.0012759900000000, 0.0000018700000000, -0.0008778500000000 ] - [ -0.0003499100000000, -0.0014569500000000, 0.0001224400000000 ] - [ -0.0003397500000000, -0.0004606700000000, 0.0001524300000000 ] - [ 0.0003129800000000, -0.0000044200000000, 0.0000575800000000 ] - [ 0.0003150000000000, -0.0004348400000000, -0.0002187500000000 ] - [ -0.0022895400000000, 0.0039748000000000, -0.0017296100000000 ] - [ -0.0027411100000000, -0.0008405800000000, 0.0011555200000000 ] - [ -0.0000970300000000, -0.0004911300000000, 0.0002803800000000 ] - [ -0.0009649200000000, -0.0007702700000000, -0.0001903600000000 ] - [ -0.0015203200000000, 0.0006556300000000, -0.0000395300000000 ] - [ -0.0049595500000000, -0.0026969800000000, -0.0018918500000000 ] - [ -0.0007517000000000, 0.0009949300000000, -0.0012753400000000 ] - [ -0.0006372200000000, -0.0001027700000000, -0.0013815000000000 ] - [ 0.0012078300000000, -0.0013665000000000, 0.0004178800000000 ] - [ -0.0013178300000000, -0.0000335900000000, -0.0002088700000000 ] - [ -0.0004018600000000, -0.0006781900000000, 0.0011444900000000 ] - [ -0.0012213700000000, 0.0001465200000000, -0.0005618400000000 ] - [ 0.0033035200000000, -0.0082325400000000, 0.0010702100000000 ] - [ -0.0017796900000000, -0.0001559600000000, 0.0007258700000000 ] - [ 0.0018737600000000, -0.0003422900000000, 0.0001254200000000 ] - [ -0.0012433100000000, -0.0000724900000000, 0.0004488200000000 ] - [ -0.0076067400000000, -0.0005777700000000, -0.0010042500000000 ] - [ 0.0032736200000000, 0.0009500900000000, 0.0005363400000000 ] - [ -0.0014553100000000, 0.0012188400000000, -0.0009572600000000 ] - [ 0.0020635300000000, 0.0005687800000000, 0.0014674200000000 ] - [ 0.0023376200000000, 0.0044816700000000, -0.0056824000000000 ] - [ 0.0031871100000000, 0.0003452200000000, -0.0005163100000000 ] - [ 0.0000120800000000, 0.0013147100000000, 0.0000712000000000 ] - [ 0.0009928600000000, 0.0004873100000000, -0.0000661500000000 ] - [ 0.0054971700000000, -0.0022616300000000, -0.0027581400000000 ] - [ 0.0055230100000000, 0.0010186200000000, 0.0041306800000000 ] - [ -0.0012303900000000, -0.0063710300000000, 0.0038635400000000 ] - [ 0.0020982300000000, 0.0004965200000000, 0.0006491700000000 ] - [ -0.0363119300000000, -0.0413959200000000, -0.0204556700000000 ] - [ 0.0042003400000000, -0.0000545400000000, -0.0005021400000000 ] - [ -0.0042469800000000, 0.0000191600000000, -0.0021893000000000 ] - [ 0.0028037300000000, 0.0003074600000000, 0.0004438600000000 ] - [ -0.0027382200000000, 0.0017068100000000, -0.0030465100000000 ] - [ 0.0019201900000000, 0.0002370200000000, 0.0014360900000000 ] - [ -0.0177898500000000, -0.0109450900000000, -0.0136961800000000 ] - [ 0.0022058700000000, 0.0003645000000000, 0.0002641800000000 ] - [ 0.0000283100000000, 0.0049881200000000, 0.0031043500000000 ] - [ 0.0016559200000000, 0.0001756300000000, 0.0003134500000000 ] - [ 0.0024318500000000, 0.0024567200000000, -0.0028455600000000 ] - [ 0.0021139100000000, 0.0003831200000000, 0.0014652000000000 ] - [ -0.0008115400000000, -0.0006827200000000, -0.0010154100000000 ] - [ 0.0007155500000000, -0.0003559700000000, 0.0004472300000000 ] - [ -0.0022439100000000, 0.0000391600000000, -0.0002447100000000 ] - [ 0.0007217500000000, -0.0003882400000000, 0.0000862700000000 ] - [ -0.0001381700000000, -0.0015915200000000, 0.0012019000000000 ] - [ 0.0006543800000000, -0.0003906500000000, 0.0000973100000000 ] - [ 0.0038050500000000, -0.0017912300000000, -0.0030126000000000 ] - [ 0.0015768800000000, -0.0007841200000000, 0.0006615900000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001496300000000, 0.0020870800000000, -0.0071500300000000 ] - [ 0.0006632200000000, -0.0003712300000000, -0.0007653800000000 ] - [ -0.0080578200000000, 0.0090670300000000, 0.0121703500000000 ] - [ 0.0007686100000000, -0.0002367300000000, -0.0005264800000000 ] - [ 0.0009818900000000, 0.0008664900000000, -0.0011869000000000 ] - [ -0.0011921800000000, 0.0004803300000000, -0.0003455000000000 ] - [ 0.0012224800000000, 0.0014797100000000, 0.0024458400000000 ] - [ -0.0003017400000000, 0.0001270500000000, -0.0000704200000000 ] - [ -0.0697232800000000, -0.3343777500000000, -0.1556289700000000 ] - [ 0.0005447900000000, -0.0006174000000000, -0.0001489400000000 ] - [ -0.0001269600000000, -0.0022284400000000, -0.0000007100000000 ] - [ 0.0006741600000000, -0.0003277500000000, 0.0001833200000000 ] - [ -0.0165025800000000, 0.0083004700000000, 0.0096601700000000 ] - [ 0.0015298100000000, -0.0004128900000000, -0.0001323200000000 ] - [ -0.0013442200000000, -0.0014488000000000, -0.0001736200000000 ] - [ 0.0008107600000000, -0.0004737300000000, 0.0000494700000000 ] - [ 0.0009742900000000, 0.0255716300000000, -0.0030214600000000 ] - [ 0.0003203800000000, 0.0000694500000000, 0.0001035900000000 ] - [ 0.0002509600000000, 0.0015531700000000, 0.0015008500000000 ] - [ 0.0003079600000000, -0.0000185600000000, 0.0001784200000000 ] - [ -0.0003450800000000, -0.0044388900000000, 0.0009219000000000 ] - [ 0.0004366700000000, -0.0017116400000000, 0.0007163700000000 ] - [ 0.0024880400000000, -0.0071645100000000, 0.0051657800000000 ] - [ -0.0000884700000000, -0.0009783200000000, 0.0004137000000000 ] - [ 0.0103318200000000, 0.0055925100000000, -0.0005027100000000 ] - [ -0.0012638500000000, -0.0000837500000000, 0.0007485600000000 ] - [ 0.0000918600000000, -0.0004559000000000, 0.0011900900000000 ] - [ -0.0008869400000000, -0.0004548800000000, 0.0008582900000000 ] - [ -0.0038833200000000, 0.0001909200000000, 0.0014415400000000 ] - [ 0.0028287700000000, 0.0010911000000000, -0.0000916200000000 ] - [ -0.0005266300000000, -0.0006596000000000, -0.0017734700000000 ] - [ 0.0005834500000000, 0.0002446600000000, -0.0006808200000000 ] - [ 0.0078551600000000, 0.0076119400000000, 0.0164939400000000 ] - [ -0.0002930300000000, -0.0003709100000000, 0.0001252500000000 ] - [ 0.0000960300000000, -0.0014486400000000, -0.0017800500000000 ] - [ 0.0001434200000000, -0.0004036200000000, -0.0001136900000000 ] - [ 0.0009097200000000, 0.0034808800000000, -0.0000354200000000 ] - [ 0.0018830200000000, 0.0034742300000000, 0.0013888400000000 ] - [ 0.0008577900000000, 0.0012726600000000, 0.0010987400000000 ] - [ 0.0004321000000000, 0.0012643000000000, 0.0006134100000000 ] - [ -0.0074416300000000, 0.0037533100000000, -0.0017253300000000 ] - [ 0.0021382700000000, -0.0001075600000000, -0.0010093400000000 ] - [ -0.0033714300000000, 0.0007113800000000, 0.0011460200000000 ] - [ 0.0008869000000000, -0.0003101200000000, 0.0003246600000000 ] - [ -0.0022111600000000, -0.0010399900000000, -0.0014800000000000 ] - [ 0.0036944700000000, -0.0010571000000000, 0.0006233200000000 ] - [ 0.0004209300000000, -0.0014241300000000, 0.0014225900000000 ] - [ 0.0011302200000000, -0.0003208500000000, 0.0022796700000000 ] - [ -0.0017881100000000, 0.0060877800000000, -0.0018959900000000 ] - [ -0.0004694300000000, 0.0007068200000000, -0.0002510100000000 ] - [ -0.0011238800000000, 0.0058897100000000, -0.0031279800000000 ] - [ -0.0002872800000000, 0.0004239100000000, -0.0001354400000000 ] - [ 0.0095115100000000, 0.0186296600000000, -0.0039841600000000 ] - [ 0.0000065300000000, 0.0002557900000000, 0.0003639000000000 ] - [ -0.0013213000000000, 0.0001997400000000, 0.0024825000000000 ] - [ 0.0002768700000000, -0.0000322500000000, 0.0007303600000000 ] - [ 0.0067899700000000, -0.0142226000000000, 0.0135883400000000 ] - [ -0.0014158400000000, -0.0004011300000000, 0.0006485400000000 ] - [ 0.0033744300000000, -0.0066785200000000, -0.0019018700000000 ] - [ -0.0012370300000000, -0.0001296200000000, 0.0001338100000000 ] - [ -0.0047317300000000, -0.0052159400000000, 0.0045525400000000 ] - [ 0.0046470700000000, -0.0033096300000000, -0.0023828500000000 ] - [ -0.0017524900000000, -0.0003439700000000, -0.0027466100000000 ] - [ 0.0018556300000000, -0.0011141800000000, -0.0007354600000000 ] - [ 0.0144564800000000, 0.0101056500000000, -0.0024784700000000 ] - [ -0.0054360800000000, 0.0012846500000000, -0.0006380200000000 ] - [ 0.0006683900000000, 0.0064363200000000, 0.0005770500000000 ] - [ -0.0016688500000000, 0.0007778700000000, -0.0004440100000000 ] - [ 0.0424897700000000, 0.2373666400000000, 0.0911035600000000 ] - [ -0.0004057900000000, 0.0009607900000000, -0.0001107100000000 ] - [ 0.0023404200000000, 0.0029635300000000, -0.0007028900000000 ] - [ -0.0007296400000000, 0.0007680300000000, -0.0006541900000000 ] - [ -0.0024287800000000, 0.0034412800000000, 0.0003518200000000 ] - [ -0.0002319100000000, 0.0017902900000000, -0.0004684700000000 ] - [ 0.0157006300000000, 0.0306642400000000, 0.0246572400000000 ] - [ -0.0000384400000000, 0.0014399100000000, -0.0000285300000000 ] - [ -0.0009152700000000, -0.0074472000000000, -0.0050972700000000 ] - [ 0.0012774200000000, -0.0000111600000000, -0.0012509500000000 ] - [ -0.0097279100000000, -0.0013480800000000, 0.0060190500000000 ] - [ 0.0001272600000000, -0.0010400200000000, 0.0004942000000000 ] - [ 0.0002477300000000, -0.0024961200000000, -0.0012188800000000 ] - [ -0.0003591800000000, -0.0010579600000000, -0.0002099400000000 ] - [ 0.0023105000000000, -0.0048676200000000, 0.0010312900000000 ] - [ -0.0001970300000000, -0.0008484900000000, 0.0000738600000000 ] - [ 0.0003339900000000, 0.0024460800000000, -0.0006801600000000 ] - [ -0.0001123500000000, -0.0001338200000000, -0.0002527200000000 ] - [ 0.0023756600000000, 0.0019890700000000, -0.0002772900000000 ] - [ -0.0009599700000000, 0.0007239300000000, -0.0000556900000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004661800000000, -0.0023363400000000, 0.0058854500000000 ] - [ -0.0003565100000000, 0.0001599800000000, -0.0004619500000000 ] - [ 0.0083247800000000, -0.0093089100000000, -0.0133430300000000 ] - [ -0.0004630700000000, 0.0000155000000000, -0.0007035100000000 ] - [ -0.0011433900000000, -0.0011360500000000, 0.0011453300000000 ] - [ 0.0010199700000000, -0.0007414900000000, 0.0002998800000000 ] - [ -0.0013764200000000, -0.0017505800000000, -0.0024746400000000 ] - [ 0.0001437600000000, -0.0003908100000000, 0.0000446200000000 ] - [ 0.0726592700000000, 0.3467528900000000, 0.1609599500000000 ] - [ 0.0003736700000000, 0.0005640500000000, 0.0003114300000000 ] - [ 0.0010509000000000, 0.0021679100000000, 0.0001578900000000 ] - [ 0.0002416500000000, 0.0002743200000000, -0.0000234400000000 ] - [ 0.0168528400000000, -0.0094571800000000, -0.0098790100000000 ] - [ -0.0015206500000000, -0.0005201000000000, 0.0001310800000000 ] - [ 0.0013647700000000, 0.0005330200000000, 0.0001663300000000 ] - [ -0.0008177000000000, -0.0004577000000000, -0.0000488200000000 ] - [ -0.0007550000000000, -0.0254531100000000, 0.0030806900000000 ] - [ -0.0001691700000000, -0.0003379100000000, -0.0000766200000000 ] - [ -0.0000794800000000, -0.0018129300000000, -0.0014397800000000 ] - [ -0.0001504600000000, -0.0002438100000000, -0.0001450800000000 ] - [ -0.0005926800000000, 0.0044070800000000, -0.0010766000000000 ] - [ -0.0013557100000000, 0.0016467300000000, -0.0008728600000000 ] - [ -0.0035064700000000, 0.0071159100000000, -0.0055008500000000 ] - [ -0.0008319000000000, 0.0009101200000000, -0.0005728300000000 ] - [ -0.0105861800000000, -0.0058234200000000, 0.0017533600000000 ] - [ 0.0009574500000000, -0.0001466100000000, 0.0004886800000000 ] - [ -0.0003991200000000, 0.0002297100000000, 0.0000370900000000 ] - [ 0.0005757200000000, 0.0002452800000000, 0.0003657900000000 ] - [ 0.0042311500000000, -0.0004048800000000, -0.0026963100000000 ] - [ -0.0025284700000000, -0.0013065100000000, -0.0011346700000000 ] - [ 0.0008324100000000, 0.0004675700000000, 0.0005564800000000 ] - [ -0.0002750500000000, -0.0004550000000000, -0.0005456900000000 ] - [ -0.0081518700000000, -0.0078724700000000, -0.0167924300000000 ] - [ 0.0001290300000000, 0.0001110600000000, -0.0001672700000000 ] - [ -0.0002473200000000, 0.0012075200000000, 0.0017401400000000 ] - [ -0.0003122600000000, 0.0001437000000000, 0.0000698100000000 ] - [ 0.0000137000000000, -0.0035399100000000, 0.0002021100000000 ] - [ -0.0009827100000000, -0.0035398500000000, -0.0012346600000000 ] - [ 0.0000625700000000, -0.0013334600000000, -0.0009398000000000 ] - [ 0.0004801300000000, -0.0013341300000000, -0.0004586700000000 ] - [ 0.0073939800000000, -0.0046854900000000, 0.0017091800000000 ] - [ -0.0021241800000000, -0.0008256000000000, 0.0010047500000000 ] - [ 0.0033410000000000, -0.0016461700000000, -0.0011359000000000 ] - [ -0.0008903500000000, -0.0006278100000000, -0.0003263800000000 ] - [ 0.0023789900000000, 0.0007897900000000, 0.0015309600000000 ] - [ -0.0035308600000000, 0.0008277000000000, -0.0005824400000000 ] - [ -0.0002754200000000, 0.0011793900000000, -0.0014172400000000 ] - [ -0.0009772700000000, 0.0000573200000000, -0.0022660300000000 ] - [ 0.0008675700000000, -0.0061615300000000, 0.0017246600000000 ] - [ -0.0004467200000000, -0.0007770800000000, 0.0000902000000000 ] - [ 0.0001995400000000, -0.0059600400000000, 0.0029901000000000 ] - [ -0.0006351100000000, -0.0004799100000000, -0.0000243400000000 ] - [ -0.0100909400000000, -0.0194091600000000, 0.0053614500000000 ] - [ -0.0003209100000000, -0.0004789800000000, 0.0008732900000000 ] - [ 0.0010212400000000, -0.0004160400000000, -0.0012616100000000 ] - [ -0.0005904300000000, -0.0001912000000000, 0.0005038300000000 ] - [ -0.0070928800000000, 0.0151111100000000, -0.0126163900000000 ] - [ 0.0011148400000000, 0.0012885000000000, 0.0002889000000000 ] - [ -0.0037079700000000, 0.0076006700000000, 0.0028705200000000 ] - [ 0.0009365300000000, 0.0010173100000000, 0.0008048200000000 ] - [ 0.0050457700000000, 0.0061148800000000, -0.0054935600000000 ] - [ -0.0043404400000000, 0.0042190100000000, 0.0014419400000000 ] - [ 0.0020590400000000, 0.0012512100000000, 0.0018110500000000 ] - [ -0.0015380600000000, 0.0019974400000000, -0.0002011200000000 ] - [ -0.0148518700000000, -0.0093550700000000, 0.0034164000000000 ] - [ 0.0051337700000000, -0.0004019800000000, 0.0015608200000000 ] - [ -0.0009613100000000, -0.0056720000000000, 0.0004067200000000 ] - [ 0.0013639300000000, 0.0001084700000000, 0.0013833200000000 ] - [ -0.0451958100000000, -0.2500257600000000, -0.0988988100000000 ] - [ 0.0007165500000000, -0.0000729900000000, -0.0008245300000000 ] - [ -0.0020509800000000, -0.0020882900000000, -0.0002146500000000 ] - [ 0.0010540400000000, 0.0001166500000000, -0.0002821000000000 ] - [ 0.0024277700000000, -0.0022023900000000, -0.0003594600000000 ] - [ 0.0002351600000000, -0.0005630400000000, 0.0004721900000000 ] - [ -0.0145058700000000, -0.0278459700000000, -0.0225905500000000 ] - [ 0.0000405400000000, -0.0002176300000000, 0.0000309500000000 ] - [ 0.0009179700000000, 0.0086853000000000, 0.0051034600000000 ] - [ -0.0012858700000000, 0.0012251800000000, 0.0012649400000000 ] - [ 0.0098189200000000, 0.0025387700000000, -0.0060565400000000 ] - [ -0.0001238200000000, 0.0022602700000000, -0.0005036500000000 ] - [ -0.0002502600000000, 0.0015265800000000, 0.0012281300000000 ] - [ 0.0003607600000000, 0.0000819000000000, 0.0002105600000000 ] - [ -0.0023334500000000, 0.0039064500000000, -0.0010437700000000 ] - [ 0.0001990100000000, -0.0001282700000000, -0.0000741100000000 ] - [ -0.0003388800000000, -0.0034310700000000, 0.0006702400000000 ] - [ 0.0001150700000000, -0.0008396400000000, 0.0002565900000000 ] - [ -0.0024305900000000, -0.0029509100000000, 0.0003034700000000 ] - [ 0.0009698900000000, -0.0016990400000000, 0.0000521400000000 ]- atom: 9 displacement: [ -0.0024364337725879, 0.0000000000000000, 0.0096986488992948 ] forces: - [ 0.0000055000000000, -0.0057853500000000, 0.0046849800000000 ] - [ 0.0003591300000000, -0.0001514000000000, -0.0004889000000000 ] - [ -0.0078553800000000, 0.0123158100000000, 0.0123763300000000 ] - [ 0.0004807100000000, -0.0001946100000000, -0.0007841300000000 ] - [ -0.0006849700000000, -0.0002024300000000, -0.0004168400000000 ] - [ 0.0001310800000000, -0.0000807000000000, -0.0001157600000000 ] - [ 0.0010963700000000, 0.0011163000000000, 0.0011078000000000 ] - [ -0.0003264100000000, -0.0000184600000000, 0.0000190300000000 ] - [ -0.0339519300000000, -0.1362280500000000, -0.1234581300000000 ] - [ 0.0004139000000000, -0.0002592300000000, -0.0001116900000000 ] - [ -0.0000413000000000, 0.0000179200000000, 0.0023089400000000 ] - [ 0.0007843100000000, 0.0000265100000000, 0.0003656500000000 ] - [ -0.0078027900000000, 0.0089272200000000, 0.0021525700000000 ] - [ 0.0003748100000000, -0.0005284000000000, -0.0003861600000000 ] - [ -0.0015045500000000, -0.0013800700000000, 0.0014543400000000 ] - [ 0.0006149300000000, -0.0004795600000000, 0.0001655700000000 ] - [ 0.0002823000000000, 0.0030186900000000, -0.0045679000000000 ] - [ 0.0000146800000000, -0.0000661800000000, -0.0001163000000000 ] - [ 0.0000670400000000, 0.0003608300000000, 0.0034799200000000 ] - [ 0.0004533600000000, -0.0001069700000000, 0.0003422400000000 ] - [ -0.0035317300000000, -0.0009718600000000, 0.0021491000000000 ] - [ 0.0002860300000000, -0.0005902000000000, -0.0000807000000000 ] - [ 0.0101114500000000, -0.0044619600000000, 0.0140218400000000 ] - [ -0.0004242200000000, -0.0004284100000000, 0.0002925200000000 ] - [ 0.0015739300000000, 0.0007674500000000, -0.0018291500000000 ] - [ -0.0004183400000000, 0.0000674300000000, -0.0000007500000000 ] - [ -0.0003374000000000, -0.0001788100000000, 0.0019847000000000 ] - [ -0.0004029300000000, -0.0004670300000000, 0.0013843900000000 ] - [ -0.0023579200000000, 0.0004975900000000, 0.0010140100000000 ] - [ 0.0034025000000000, 0.0008203400000000, -0.0006607200000000 ] - [ 0.0013097900000000, -0.0015790200000000, -0.0015004100000000 ] - [ -0.0003795200000000, 0.0000979400000000, -0.0004309400000000 ] - [ 0.0084903300000000, 0.0156599200000000, 0.0136544400000000 ] - [ -0.0004407200000000, -0.0001398700000000, 0.0002470000000000 ] - [ -0.0014359500000000, -0.0011786500000000, 0.0018803600000000 ] - [ 0.0006980900000000, -0.0003365600000000, -0.0000651200000000 ] - [ 0.0001951800000000, 0.0008733900000000, -0.0007014300000000 ] - [ 0.0002200800000000, -0.0002546300000000, -0.0006920000000000 ] - [ 0.0007121300000000, 0.0005044500000000, 0.0010372600000000 ] - [ 0.0004435000000000, 0.0008610400000000, 0.0009661000000000 ] - [ 0.0016600000000000, -0.0010240500000000, -0.0017550800000000 ] - [ 0.0000865800000000, -0.0003831200000000, -0.0002599700000000 ] - [ -0.0034043600000000, 0.0000398700000000, 0.0019385400000000 ] - [ 0.0010626700000000, -0.0001525600000000, 0.0001179600000000 ] - [ -0.0015406600000000, -0.0001358900000000, -0.0017532200000000 ] - [ -0.0001907500000000, -0.0006072700000000, -0.0025147200000000 ] - [ 0.0012133900000000, -0.0019287700000000, 0.0028189400000000 ] - [ 0.0006430600000000, -0.0002062700000000, 0.0026973000000000 ] - [ -0.0005376900000000, 0.0014133700000000, -0.0012057300000000 ] - [ -0.0005481100000000, 0.0001557800000000, 0.0000443900000000 ] - [ -0.0016430100000000, 0.0028043400000000, -0.0002355600000000 ] - [ -0.0001784700000000, 0.0000652200000000, -0.0002726400000000 ] - [ -0.0004195100000000, -0.0028149700000000, -0.0072250500000000 ] - [ -0.0002740500000000, 0.0000653600000000, 0.0003670500000000 ] - [ -0.0017465500000000, -0.0001869300000000, 0.0034042000000000 ] - [ 0.0004292700000000, -0.0002175900000000, 0.0008770300000000 ] - [ -0.0009590800000000, 0.0042497000000000, 0.0074756700000000 ] - [ -0.0001584600000000, 0.0003170900000000, 0.0004051600000000 ] - [ 0.0025683900000000, -0.0028713000000000, -0.0045784500000000 ] - [ -0.0012684100000000, 0.0001625500000000, 0.0005416300000000 ] - [ 0.0001870900000000, -0.0006796500000000, 0.0017921200000000 ] - [ -0.0004616000000000, 0.0003969000000000, 0.0010316100000000 ] - [ -0.0013247100000000, -0.0007077800000000, -0.0028330100000000 ] - [ 0.0018723100000000, -0.0005705300000000, -0.0018271400000000 ] - [ 0.0109569300000000, 0.0016101200000000, -0.0008616600000000 ] - [ -0.0038633000000000, 0.0009622000000000, 0.0033277900000000 ] - [ -0.0025322900000000, 0.0101961600000000, -0.0040245900000000 ] - [ -0.0002935900000000, 0.0003555000000000, -0.0010754400000000 ] - [ 0.0121562000000000, 0.0814065800000000, 0.0633123700000000 ] - [ 0.0003323000000000, 0.0005517300000000, -0.0002635100000000 ] - [ 0.0025022900000000, 0.0012193600000000, -0.0060640400000000 ] - [ -0.0011328000000000, 0.0006316300000000, -0.0009839600000000 ] - [ 0.0020613800000000, 0.0027521900000000, -0.0046586100000000 ] - [ -0.0003967700000000, 0.0010085000000000, -0.0007643900000000 ] - [ 0.0110551000000000, 0.0194967400000000, 0.0292976500000000 ] - [ 0.0000088700000000, 0.0008977100000000, 0.0002987700000000 ] - [ -0.0007741300000000, -0.0057951400000000, -0.0064081000000000 ] - [ 0.0007889000000000, 0.0009091200000000, -0.0019760500000000 ] - [ 0.0017236200000000, 0.0003492100000000, 0.0020222000000000 ] - [ -0.0007716700000000, 0.0001253200000000, 0.0019020500000000 ] - [ 0.0002438100000000, -0.0013263400000000, -0.0014726100000000 ] - [ -0.0003557500000000, -0.0007507200000000, -0.0003103400000000 ] - [ -0.0002900500000000, -0.0007762200000000, 0.0010863700000000 ] - [ 0.0000152600000000, -0.0005946700000000, 0.0001348100000000 ] - [ -0.0009948000000000, 0.0009142900000000, -0.0022164900000000 ] - [ 0.0000569900000000, -0.0004786600000000, -0.0007303000000000 ] - [ 0.0044237400000000, -0.0004860700000000, -0.0000028700000000 ] - [ -0.0006126400000000, -0.0002264700000000, 0.0006978100000000 ]- atom: 9 displacement: [ 0.0024364337725879, 0.0000000000000000, -0.0096986488992948 ] forces: - [ 0.0003012600000000, 0.0056355300000000, -0.0060057600000000 ] - [ -0.0000472900000000, -0.0000756800000000, -0.0007492100000000 ] - [ 0.0080538500000000, -0.0123773200000000, -0.0134615100000000 ] - [ -0.0001675300000000, -0.0000239000000000, -0.0004492100000000 ] - [ 0.0005380400000000, -0.0000649700000000, 0.0004077900000000 ] - [ -0.0002772600000000, -0.0001869400000000, 0.0000974600000000 ] - [ -0.0012508600000000, -0.0013759200000000, -0.0011466100000000 ] - [ 0.0001678600000000, -0.0002446700000000, -0.0000588900000000 ] - [ 0.0346049500000000, 0.1359932300000000, 0.1227042200000000 ] - [ 0.0005054200000000, 0.0002173800000000, 0.0002730600000000 ] - [ 0.0009535500000000, -0.0000990600000000, -0.0021579200000000 ] - [ 0.0001305400000000, -0.0000946500000000, -0.0002104800000000 ] - [ 0.0078547400000000, -0.0100057300000000, -0.0021218900000000 ] - [ -0.0003605600000000, -0.0004070500000000, 0.0003870100000000 ] - [ 0.0014850500000000, 0.0004425900000000, -0.0014513600000000 ] - [ -0.0006231100000000, -0.0004528600000000, -0.0001657300000000 ] - [ -0.0001194500000000, -0.0032810000000000, 0.0045866500000000 ] - [ 0.0001518400000000, -0.0001973500000000, 0.0001605200000000 ] - [ 0.0000975200000000, -0.0006183700000000, -0.0034287100000000 ] - [ -0.0002919200000000, -0.0001590000000000, -0.0003067100000000 ] - [ 0.0026473900000000, 0.0009077100000000, -0.0023195100000000 ] - [ -0.0011994400000000, 0.0005156100000000, -0.0000641200000000 ] - [ -0.0108875400000000, 0.0044140200000000, -0.0140457600000000 ] - [ -0.0004945400000000, 0.0003647100000000, -0.0004487000000000 ] - [ -0.0018986700000000, -0.0009877500000000, 0.0030394300000000 ] - [ 0.0001138900000000, -0.0002698300000000, 0.0012161300000000 ] - [ 0.0000312900000000, -0.0000388600000000, -0.0007509900000000 ] - [ 0.0000913000000000, 0.0002499400000000, -0.0001518800000000 ] - [ 0.0026622100000000, -0.0007176100000000, -0.0022429200000000 ] - [ -0.0031065600000000, -0.0010354400000000, -0.0005586300000000 ] - [ -0.0009962000000000, 0.0013395600000000, 0.0002498400000000 ] - [ 0.0006880100000000, -0.0003189400000000, -0.0008035300000000 ] - [ -0.0088493600000000, -0.0161321000000000, -0.0138919100000000 ] - [ 0.0002754400000000, -0.0001212200000000, -0.0002954800000000 ] - [ 0.0012766100000000, 0.0008960700000000, -0.0019014200000000 ] - [ -0.0008484700000000, 0.0000684400000000, 0.0000337900000000 ] - [ 0.0007166600000000, -0.0009587200000000, 0.0008515600000000 ] - [ 0.0007045100000000, 0.0001867900000000, 0.0008455300000000 ] - [ 0.0002054000000000, -0.0005640800000000, -0.0008803900000000 ] - [ 0.0004710400000000, -0.0009234900000000, -0.0008109600000000 ] - [ -0.0016595900000000, 0.0000794900000000, 0.0017679100000000 ] - [ -0.0001036600000000, -0.0005454800000000, 0.0002663100000000 ] - [ 0.0033906900000000, -0.0009717600000000, -0.0019338100000000 ] - [ -0.0010676900000000, -0.0007788100000000, -0.0001179300000000 ] - [ 0.0016973500000000, -0.0001287500000000, 0.0017886300000000 ] - [ 0.0003692900000000, 0.0003423000000000, 0.0025561100000000 ] - [ -0.0010376600000000, 0.0016604000000000, -0.0027544600000000 ] - [ -0.0004842200000000, -0.0000576100000000, -0.0026689700000000 ] - [ -0.0003839800000000, -0.0014617300000000, 0.0010556900000000 ] - [ -0.0003711600000000, -0.0002067400000000, -0.0002022000000000 ] - [ 0.0007199700000000, -0.0028207900000000, 0.0000558700000000 ] - [ -0.0007402100000000, -0.0001235700000000, 0.0001141000000000 ] - [ 0.0001509700000000, 0.0026743600000000, 0.0084285300000000 ] - [ -0.0000382600000000, -0.0002964300000000, 0.0008724400000000 ] - [ 0.0014419500000000, -0.0000218100000000, -0.0021835700000000 ] - [ -0.0007344400000000, 0.0000034500000000, 0.0003499200000000 ] - [ 0.0006428700000000, -0.0033231000000000, -0.0065854400000000 ] - [ -0.0001559500000000, 0.0005695100000000, 0.0005337300000000 ] - [ -0.0028746900000000, 0.0037626000000000, 0.0055341500000000 ] - [ 0.0009494800000000, 0.0007220200000000, 0.0003992000000000 ] - [ 0.0001309900000000, 0.0015760100000000, -0.0027428200000000 ] - [ 0.0007560400000000, 0.0004818500000000, -0.0019659400000000 ] - [ 0.0016321500000000, 0.0015907100000000, 0.0018909800000000 ] - [ -0.0015512800000000, 0.0014515100000000, 0.0008867400000000 ] - [ -0.0112718900000000, -0.0007063000000000, 0.0017871400000000 ] - [ 0.0035568200000000, -0.0000758700000000, -0.0024221300000000 ] - [ 0.0022113100000000, -0.0092773500000000, 0.0049620400000000 ] - [ -0.0000147700000000, 0.0005326900000000, 0.0020190600000000 ] - [ -0.0122705100000000, -0.0815682300000000, -0.0638425100000000 ] - [ -0.0000186100000000, 0.0003347700000000, -0.0006782100000000 ] - [ -0.0021926800000000, -0.0003225100000000, 0.0051213900000000 ] - [ 0.0014420600000000, 0.0002543400000000, 0.0000444100000000 ] - [ -0.0020646200000000, -0.0015335000000000, 0.0046523900000000 ] - [ 0.0003964900000000, 0.0002149500000000, 0.0007604000000000 ] - [ -0.0102677700000000, -0.0170817700000000, -0.0287651600000000 ] - [ -0.0000113000000000, 0.0003282700000000, -0.0002941300000000 ] - [ 0.0007713500000000, 0.0070288200000000, 0.0064032600000000 ] - [ -0.0007893900000000, 0.0003164500000000, 0.0019710100000000 ] - [ -0.0017787500000000, 0.0008802400000000, -0.0019742700000000 ] - [ 0.0007707400000000, 0.0010980400000000, -0.0018965600000000 ] - [ -0.0002441100000000, 0.0003492400000000, 0.0014682200000000 ] - [ 0.0003549600000000, -0.0002251200000000, 0.0003078100000000 ] - [ 0.0003082600000000, -0.0002088600000000, -0.0010741700000000 ] - [ -0.0000160300000000, -0.0003820900000000, -0.0001343400000000 ] - [ 0.0009989000000000, -0.0018952200000000, 0.0022173300000000 ] - [ -0.0000598400000000, -0.0004973400000000, 0.0007274900000000 ] - [ -0.0044116200000000, -0.0004905200000000, 0.0000169000000000 ] - [ 0.0006124200000000, -0.0007498500000000, -0.0006953600000000 ]- atom: 13 displacement: [ 0.0099999994904500, 0.0000000000000000, -0.0000031923346808 ] forces: - [ -0.0040502600000000, 0.0002977000000000, 0.0006115000000000 ] - [ 0.0025614200000000, -0.0004134500000000, -0.0009394000000000 ] - [ -0.0002343400000000, -0.0012958900000000, -0.0029824500000000 ] - [ 0.0016326700000000, 0.0001956000000000, 0.0000409300000000 ] - [ -0.0033863900000000, -0.0002181100000000, -0.0008105100000000 ] - [ 0.0023688900000000, 0.0001756700000000, 0.0012657900000000 ] - [ -0.0026605400000000, -0.0003593100000000, -0.0024328500000000 ] - [ 0.0016479500000000, -0.0000039100000000, 0.0011213100000000 ] - [ -0.0034821200000000, -0.0166409000000000, -0.0089651100000000 ] - [ 0.0038198900000000, 0.0015022600000000, 0.0013014100000000 ] - [ -0.0025950400000000, -0.0013831100000000, -0.0022208600000000 ] - [ 0.0022347600000000, 0.0007812300000000, 0.0011536800000000 ] - [ -0.3353547500000000, -0.0044196900000000, 0.0760203000000000 ] - [ 0.0070426400000000, -0.0004704800000000, -0.0010133500000000 ] - [ -0.0044835800000000, -0.0004659700000000, -0.0011832700000000 ] - [ 0.0038942400000000, -0.0004650600000000, -0.0000374600000000 ] - [ -0.0032185700000000, -0.0000437800000000, -0.0007682200000000 ] - [ 0.0025275000000000, -0.0004401000000000, 0.0013048500000000 ] - [ -0.0024934300000000, 0.0000965700000000, -0.0023899800000000 ] - [ 0.0018028100000000, -0.0002609300000000, 0.0011531300000000 ] - [ -0.0044687600000000, 0.0167173500000000, -0.0091781900000000 ] - [ 0.0028933400000000, -0.0015531000000000, 0.0011374300000000 ] - [ -0.0035193100000000, 0.0013246200000000, -0.0023852700000000 ] - [ 0.0013176200000000, -0.0008432700000000, 0.0009967100000000 ] - [ -0.0043711100000000, -0.0005236400000000, 0.0018419100000000 ] - [ 0.0022571600000000, 0.0001918800000000, 0.0002943500000000 ] - [ -0.0005524000000000, 0.0010573500000000, -0.0017338600000000 ] - [ 0.0013283400000000, -0.0004079000000000, 0.0012644900000000 ] - [ 0.0278644000000000, -0.0038049500000000, -0.0190613300000000 ] - [ 0.0057335800000000, 0.0016019800000000, 0.0000529000000000 ] - [ -0.0036201000000000, -0.0001459200000000, 0.0012890800000000 ] - [ 0.0023922700000000, -0.0001045700000000, -0.0007215100000000 ] - [ 0.0221530600000000, -0.0073110100000000, 0.0122403100000000 ] - [ 0.0052996000000000, 0.0004200000000000, 0.0005997800000000 ] - [ -0.0000986400000000, -0.0016647300000000, -0.0039081900000000 ] - [ 0.0017080100000000, -0.0002377900000000, 0.0034428600000000 ] - [ 0.0027634400000000, -0.0074912200000000, 0.0023854900000000 ] - [ 0.0031959800000000, 0.0020927400000000, 0.0008706100000000 ] - [ 0.0005502200000000, -0.0033852100000000, -0.0034062900000000 ] - [ 0.0014247300000000, 0.0008573000000000, 0.0014135600000000 ] - [ 0.0018409100000000, -0.0006929000000000, -0.0003382400000000 ] - [ 0.0018271800000000, -0.0002480700000000, -0.0003440600000000 ] - [ 0.0008802700000000, -0.0001376900000000, -0.0004690400000000 ] - [ 0.0008765200000000, -0.0007971700000000, -0.0004678500000000 ] - [ 0.0227427500000000, 0.0072633100000000, 0.0125471900000000 ] - [ 0.0054448300000000, -0.0006773800000000, 0.0006490100000000 ] - [ 0.0000579600000000, 0.0014076500000000, -0.0038813300000000 ] - [ 0.0018706600000000, -0.0000277600000000, 0.0034704800000000 ] - [ 0.0018139700000000, 0.0073489900000000, 0.0021891000000000 ] - [ 0.0022804800000000, -0.0021623700000000, 0.0007127700000000 ] - [ -0.0003664700000000, 0.0033205700000000, -0.0035526500000000 ] - [ 0.0005030400000000, -0.0009245600000000, 0.0012577200000000 ] - [ 0.0270925200000000, 0.0034743400000000, -0.0173440900000000 ] - [ 0.0054299700000000, -0.0018319000000000, 0.0012911900000000 ] - [ -0.0039077600000000, -0.0000806800000000, 0.0025504600000000 ] - [ 0.0020822500000000, -0.0001152000000000, 0.0005079800000000 ] - [ 0.0037715100000000, -0.0029465300000000, -0.0004095800000000 ] - [ -0.0053446600000000, 0.0017504900000000, -0.0001251600000000 ] - [ 0.0023985400000000, -0.0016783200000000, 0.0040577900000000 ] - [ -0.0029692800000000, 0.0009168200000000, -0.0011898800000000 ] - [ 0.0041159100000000, 0.0038496600000000, -0.0013219600000000 ] - [ -0.0050435500000000, -0.0008533300000000, -0.0010600500000000 ] - [ 0.0027200700000000, 0.0025738100000000, 0.0031195700000000 ] - [ -0.0026672700000000, -0.0000304200000000, -0.0021239000000000 ] - [ 0.1235055600000000, 0.0483915700000000, -0.0279783500000000 ] - [ -0.0139500600000000, -0.0006126800000000, 0.0005787900000000 ] - [ 0.0064323000000000, -0.0009027500000000, 0.0038418700000000 ] - [ -0.0055285600000000, 0.0004550100000000, -0.0012971400000000 ] - [ 0.1168920300000000, -0.0437384200000000, -0.0266138200000000 ] - [ -0.0136652700000000, 0.0015084500000000, -0.0003581500000000 ] - [ 0.0067525200000000, 0.0017916400000000, 0.0028810900000000 ] - [ -0.0052156700000000, 0.0004324100000000, -0.0022309800000000 ] - [ 0.0099346600000000, -0.0047832700000000, 0.0078471000000000 ] - [ -0.0042558500000000, 0.0011529500000000, -0.0021291300000000 ] - [ 0.0099597400000000, 0.0060347900000000, 0.0078736100000000 ] - [ -0.0042573300000000, 0.0000669600000000, -0.0021319300000000 ] - [ -0.0018146900000000, -0.0066951700000000, -0.0096195800000000 ] - [ -0.0122710400000000, 0.0019376300000000, 0.0053009200000000 ] - [ -0.0122650300000000, -0.0007196900000000, 0.0052870400000000 ] - [ -0.0017973000000000, 0.0079478000000000, -0.0096434800000000 ] - [ 0.0045565100000000, 0.0018050600000000, 0.0030895200000000 ] - [ -0.0018298100000000, -0.0007329100000000, -0.0006705500000000 ] - [ 0.0045279900000000, -0.0027898200000000, 0.0031107200000000 ] - [ -0.0018289900000000, -0.0002427700000000, -0.0006708900000000 ] - [ -0.0002511100000000, 0.0026367800000000, -0.0029394800000000 ] - [ -0.0013250200000000, -0.0012628000000000, 0.0010134700000000 ] - [ -0.0013343600000000, 0.0002842200000000, 0.0010136500000000 ] - [ -0.0002467600000000, -0.0036245900000000, -0.0029440400000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005819400000000, 0.0015843600000000, -0.0006157400000000 ] - [ 0.0001764100000000, 0.0000357200000000, -0.0005536700000000 ] - [ -0.0005197600000000, 0.0013156700000000, 0.0006656800000000 ] - [ 0.0001898500000000, 0.0000053800000000, -0.0006102600000000 ] - [ -0.0008501200000000, 0.0037138600000000, 0.0006653700000000 ] - [ -0.0000908300000000, -0.0000450500000000, 0.0000025700000000 ] - [ -0.0000379800000000, 0.0005343700000000, -0.0004955900000000 ] - [ -0.0000800200000000, -0.0000487700000000, 0.0000352200000000 ] - [ -0.0072405600000000, 0.0089453000000000, 0.0080111800000000 ] - [ 0.0005753000000000, 0.0000284800000000, 0.0000525900000000 ] - [ -0.0002895600000000, -0.0010167400000000, -0.0010451000000000 ] - [ 0.0004485400000000, -0.0000373000000000, 0.0000656600000000 ] - [ 0.0000000000000000, -0.1185424900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004331500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010000300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004838200000000, 0.0000000000000000 ] - [ 0.0008501200000000, 0.0037138600000000, -0.0006653700000000 ] - [ 0.0000908300000000, -0.0000450500000000, -0.0000025700000000 ] - [ 0.0000379800000000, 0.0005343700000000, 0.0004955900000000 ] - [ 0.0000800200000000, -0.0000487700000000, -0.0000352200000000 ] - [ 0.0072405600000000, 0.0089453000000000, -0.0080111800000000 ] - [ -0.0005753000000000, 0.0000284800000000, -0.0000525900000000 ] - [ 0.0002895600000000, -0.0010167400000000, 0.0010451000000000 ] - [ -0.0004485400000000, -0.0000373000000000, -0.0000656600000000 ] - [ 0.0005819400000000, 0.0015843600000000, 0.0006157400000000 ] - [ -0.0001764100000000, 0.0000357200000000, 0.0005536700000000 ] - [ 0.0005197600000000, 0.0013156700000000, -0.0006656800000000 ] - [ -0.0001898500000000, 0.0000053800000000, 0.0006102600000000 ] - [ -0.0118094000000000, -0.0030348700000000, 0.0057553500000000 ] - [ -0.0005634400000000, -0.0007788400000000, -0.0007830400000000 ] - [ -0.0004708000000000, -0.0012632300000000, -0.0021091800000000 ] - [ 0.0002681500000000, -0.0001826100000000, -0.0006053600000000 ] - [ -0.0032506200000000, -0.0046133300000000, -0.0012990000000000 ] - [ -0.0002870100000000, -0.0008163100000000, -0.0005969400000000 ] - [ 0.0001440200000000, -0.0010103700000000, -0.0002822200000000 ] - [ -0.0002296400000000, -0.0002879600000000, 0.0002788300000000 ] - [ -0.0039304800000000, 0.0041916400000000, -0.0015794900000000 ] - [ 0.0008330200000000, 0.0003288100000000, 0.0002628400000000 ] - [ 0.0004915800000000, 0.0011710000000000, 0.0006228900000000 ] - [ 0.0007605300000000, 0.0001248100000000, 0.0004800500000000 ] - [ 0.0002233600000000, 0.0007059600000000, -0.0004983300000000 ] - [ -0.0002233600000000, 0.0007059600000000, 0.0004983300000000 ] - [ -0.0003481300000000, -0.0001926700000000, 0.0001522900000000 ] - [ 0.0003481300000000, -0.0001926700000000, -0.0001522900000000 ] - [ 0.0032506200000000, -0.0046133300000000, 0.0012990000000000 ] - [ 0.0002870100000000, -0.0008163100000000, 0.0005969400000000 ] - [ -0.0001440200000000, -0.0010103700000000, 0.0002822200000000 ] - [ 0.0002296400000000, -0.0002879600000000, -0.0002788300000000 ] - [ 0.0039304800000000, 0.0041916400000000, 0.0015794900000000 ] - [ -0.0008330200000000, 0.0003288100000000, -0.0002628400000000 ] - [ -0.0004915800000000, 0.0011710000000000, -0.0006228900000000 ] - [ -0.0007605300000000, 0.0001248100000000, -0.0004800500000000 ] - [ 0.0118094000000000, -0.0030348700000000, -0.0057553500000000 ] - [ 0.0005634400000000, -0.0007788400000000, 0.0007830400000000 ] - [ 0.0004708000000000, -0.0012632300000000, 0.0021091800000000 ] - [ -0.0002681500000000, -0.0001826100000000, 0.0006053600000000 ] - [ -0.0007084800000000, -0.0065370800000000, 0.0014989700000000 ] - [ -0.0000075500000000, -0.0000502400000000, 0.0004854700000000 ] - [ 0.0002489000000000, -0.0010058800000000, 0.0000311700000000 ] - [ -0.0001847200000000, -0.0000494700000000, 0.0006730400000000 ] - [ 0.0007084800000000, -0.0065370800000000, -0.0014989700000000 ] - [ 0.0000075500000000, -0.0000502400000000, -0.0004854700000000 ] - [ -0.0002489000000000, -0.0010058800000000, -0.0000311700000000 ] - [ 0.0001847200000000, -0.0000494700000000, -0.0006730400000000 ] - [ 0.0574156300000000, 0.0591275300000000, -0.0152703700000000 ] - [ 0.0007897400000000, 0.0004013700000000, -0.0000583600000000 ] - [ -0.0005282700000000, 0.0028023600000000, 0.0005134600000000 ] - [ -0.0002629600000000, 0.0005459500000000, 0.0005046100000000 ] - [ -0.0574156300000000, 0.0591275300000000, 0.0152703700000000 ] - [ -0.0007897400000000, 0.0004013700000000, 0.0000583600000000 ] - [ 0.0005282700000000, 0.0028023600000000, -0.0005134600000000 ] - [ 0.0002629600000000, 0.0005459500000000, -0.0005046100000000 ] - [ 0.0033947200000000, -0.0046161700000000, 0.0037583400000000 ] - [ 0.0000139100000000, 0.0004569700000000, 0.0001156200000000 ] - [ -0.0033947200000000, -0.0046161700000000, -0.0037583400000000 ] - [ -0.0000139100000000, 0.0004569700000000, -0.0001156200000000 ] - [ -0.0017829200000000, 0.0032421800000000, 0.0000170500000000 ] - [ 0.0024047400000000, 0.0006214900000000, -0.0004525200000000 ] - [ -0.0024047400000000, 0.0006214900000000, 0.0004525200000000 ] - [ 0.0017829200000000, 0.0032421800000000, -0.0000170500000000 ] - [ 0.0008668500000000, -0.0024862700000000, -0.0034977200000000 ] - [ 0.0000564700000000, -0.0004056400000000, 0.0000562400000000 ] - [ -0.0008668500000000, -0.0024862700000000, 0.0034977200000000 ] - [ -0.0000564700000000, -0.0004056400000000, -0.0000562400000000 ] - [ 0.0001428000000000, -0.0007905200000000, 0.0003717900000000 ] - [ -0.0008338700000000, -0.0003841100000000, 0.0003973800000000 ] - [ 0.0008338700000000, -0.0003841100000000, -0.0003973800000000 ] - [ -0.0001428000000000, -0.0007905200000000, -0.0003717900000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008856200000000, -0.0018007700000000, -0.0006161500000000 ] - [ 0.0001297800000000, -0.0002522500000000, -0.0006730500000000 ] - [ 0.0008294800000000, -0.0015502400000000, -0.0019112000000000 ] - [ 0.0001124900000000, -0.0002113400000000, -0.0006063100000000 ] - [ 0.0007016400000000, -0.0039900300000000, -0.0007039400000000 ] - [ -0.0000636500000000, -0.0002201800000000, -0.0000353700000000 ] - [ -0.0001300400000000, -0.0007938500000000, 0.0004352700000000 ] - [ -0.0000661600000000, -0.0002202000000000, -0.0000548200000000 ] - [ 0.0079709400000000, -0.0088133000000000, -0.0076885200000000 ] - [ 0.0003407600000000, -0.0000878000000000, 0.0001099000000000 ] - [ 0.0012035200000000, 0.0009573900000000, 0.0012042100000000 ] - [ 0.0004708700000000, -0.0000215500000000, 0.0000977300000000 ] - [ 0.0000000000000000, 0.1181779500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005025500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000585000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004488200000000, 0.0000000000000000 ] - [ -0.0007016400000000, -0.0039900300000000, 0.0007039400000000 ] - [ 0.0000636500000000, -0.0002201800000000, 0.0000353700000000 ] - [ 0.0001300400000000, -0.0007938500000000, -0.0004352700000000 ] - [ 0.0000661600000000, -0.0002202000000000, 0.0000548200000000 ] - [ -0.0079709400000000, -0.0088133000000000, 0.0076885200000000 ] - [ -0.0003407600000000, -0.0000878000000000, -0.0001099000000000 ] - [ -0.0012035200000000, 0.0009573900000000, -0.0012042100000000 ] - [ -0.0004708700000000, -0.0000215500000000, -0.0000977300000000 ] - [ -0.0008856200000000, -0.0018007700000000, 0.0006161500000000 ] - [ -0.0001297800000000, -0.0002522500000000, 0.0006730500000000 ] - [ -0.0008294800000000, -0.0015502400000000, 0.0019112000000000 ] - [ -0.0001124900000000, -0.0002113400000000, 0.0006063100000000 ] - [ 0.0121705000000000, 0.0027982400000000, -0.0070805600000000 ] - [ 0.0008758200000000, 0.0005640700000000, -0.0004468100000000 ] - [ 0.0007785300000000, 0.0010440900000000, 0.0008602300000000 ] - [ 0.0000397300000000, -0.0000346200000000, -0.0006248400000000 ] - [ 0.0030611500000000, 0.0043277300000000, 0.0012320300000000 ] - [ 0.0001295000000000, 0.0005507800000000, 0.0005645500000000 ] - [ -0.0003068100000000, 0.0007467300000000, 0.0002459400000000 ] - [ 0.0000719300000000, 0.0000218400000000, -0.0003170400000000 ] - [ 0.0048942000000000, -0.0042628300000000, 0.0017621900000000 ] - [ 0.0000875800000000, -0.0003863900000000, -0.0001022900000000 ] - [ 0.0004354800000000, -0.0011952700000000, -0.0004474000000000 ] - [ 0.0001566000000000, -0.0002025500000000, -0.0003251700000000 ] - [ -0.0002288300000000, -0.0016378200000000, 0.0004987400000000 ] - [ 0.0002288300000000, -0.0016378200000000, -0.0004987400000000 ] - [ 0.0003200100000000, -0.0007408000000000, -0.0001443300000000 ] - [ -0.0003200100000000, -0.0007408000000000, 0.0001443300000000 ] - [ -0.0030611500000000, 0.0043277300000000, -0.0012320300000000 ] - [ -0.0001295000000000, 0.0005507800000000, -0.0005645500000000 ] - [ 0.0003068100000000, 0.0007467300000000, -0.0002459400000000 ] - [ -0.0000719300000000, 0.0000218400000000, 0.0003170400000000 ] - [ -0.0048942000000000, -0.0042628300000000, -0.0017621900000000 ] - [ -0.0000875800000000, -0.0003863900000000, 0.0001022900000000 ] - [ -0.0004354800000000, -0.0011952700000000, 0.0004474000000000 ] - [ -0.0001566000000000, -0.0002025500000000, 0.0003251700000000 ] - [ -0.0121705000000000, 0.0027982400000000, 0.0070805600000000 ] - [ -0.0008758200000000, 0.0005640700000000, 0.0004468100000000 ] - [ -0.0007785300000000, 0.0010440900000000, -0.0008602300000000 ] - [ -0.0000397300000000, -0.0000346200000000, 0.0006248400000000 ] - [ 0.0003954200000000, 0.0073957500000000, -0.0005541500000000 ] - [ -0.0003049100000000, 0.0009339100000000, 0.0004522700000000 ] - [ -0.0005554200000000, 0.0018889200000000, 0.0009080300000000 ] - [ -0.0001331700000000, 0.0009316900000000, 0.0002667800000000 ] - [ -0.0003954200000000, 0.0073957500000000, 0.0005541500000000 ] - [ 0.0003049100000000, 0.0009339100000000, -0.0004522700000000 ] - [ 0.0005554200000000, 0.0018889200000000, -0.0009080300000000 ] - [ 0.0001331700000000, 0.0009316900000000, -0.0002667800000000 ] - [ -0.0566047700000000, -0.0586300500000000, 0.0159328500000000 ] - [ -0.0011091800000000, 0.0004834000000000, 0.0010026500000000 ] - [ 0.0002120600000000, -0.0019031700000000, 0.0004328700000000 ] - [ -0.0000491100000000, 0.0003394800000000, 0.0004309700000000 ] - [ 0.0566047700000000, -0.0586300500000000, -0.0159328500000000 ] - [ 0.0011091800000000, 0.0004834000000000, -0.0010026500000000 ] - [ -0.0002120600000000, -0.0019031700000000, -0.0004328700000000 ] - [ 0.0000491100000000, 0.0003394800000000, -0.0004309700000000 ] - [ -0.0033791500000000, 0.0058233200000000, -0.0037428700000000 ] - [ -0.0000153900000000, 0.0007667200000000, -0.0001173400000000 ] - [ 0.0033791500000000, 0.0058233200000000, 0.0037428700000000 ] - [ 0.0000153900000000, 0.0007667200000000, 0.0001173400000000 ] - [ 0.0017792900000000, -0.0020255400000000, -0.0000228200000000 ] - [ -0.0023981400000000, 0.0006018400000000, 0.0004425500000000 ] - [ 0.0023981400000000, 0.0006018400000000, -0.0004425500000000 ] - [ -0.0017792900000000, -0.0020255400000000, 0.0000228200000000 ] - [ -0.0008664100000000, 0.0015053200000000, 0.0034974900000000 ] - [ -0.0000572500000000, -0.0005711300000000, -0.0000567000000000 ] - [ 0.0008664100000000, 0.0015053200000000, -0.0034974900000000 ] - [ 0.0000572500000000, -0.0005711300000000, 0.0000567000000000 ] - [ -0.0001395500000000, -0.0001807300000000, -0.0003747000000000 ] - [ 0.0008285100000000, -0.0005913700000000, -0.0003964600000000 ] - [ -0.0008285100000000, -0.0005913700000000, 0.0003964600000000 ] - [ 0.0001395500000000, -0.0001807300000000, 0.0003747000000000 ]- atom: 13 displacement: [ -0.0024364337725879, 0.0000000000000000, 0.0096986488992948 ] forces: - [ 0.0022593300000000, -0.0005552600000000, -0.0019139100000000 ] - [ -0.0008757200000000, 0.0000772800000000, -0.0005166800000000 ] - [ -0.0002020500000000, 0.0008197800000000, 0.0012736200000000 ] - [ -0.0002980400000000, -0.0001768500000000, -0.0007542900000000 ] - [ 0.0010495300000000, -0.0003674000000000, -0.0009145400000000 ] - [ -0.0011942300000000, -0.0003097800000000, -0.0008129200000000 ] - [ 0.0011541400000000, -0.0001399900000000, 0.0018927700000000 ] - [ -0.0006310800000000, -0.0001337200000000, -0.0002432800000000 ] - [ -0.0030814800000000, 0.0135877100000000, 0.0032900700000000 ] - [ -0.0004930600000000, -0.0005464000000000, -0.0006451100000000 ] - [ 0.0016662600000000, 0.0001309500000000, 0.0022039700000000 ] - [ -0.0000735200000000, -0.0001698500000000, -0.0000387000000000 ] - [ 0.1553588900000000, -0.0011592000000000, -0.0767410500000000 ] - [ -0.0027155300000000, -0.0004675500000000, 0.0000484400000000 ] - [ -0.0000603700000000, -0.0004608800000000, 0.0021584700000000 ] - [ -0.0009803600000000, -0.0004710400000000, 0.0001843000000000 ] - [ 0.0012082900000000, 0.0000961100000000, -0.0008921600000000 ] - [ -0.0010345400000000, 0.0000395500000000, -0.0007762300000000 ] - [ 0.0013120800000000, -0.0001332100000000, 0.0019235700000000 ] - [ -0.0004747500000000, -0.0001369900000000, -0.0002207100000000 ] - [ -0.0039377700000000, -0.0134923600000000, 0.0031581000000000 ] - [ -0.0014059900000000, 0.0004850600000000, -0.0008000800000000 ] - [ 0.0007485500000000, -0.0001941200000000, 0.0020539100000000 ] - [ -0.0009933900000000, 0.0001209900000000, -0.0001961200000000 ] - [ 0.0019534600000000, 0.0003456600000000, -0.0006934000000000 ] - [ -0.0011889800000000, -0.0002939800000000, 0.0007088900000000 ] - [ -0.0005146200000000, -0.0010398000000000, 0.0025038900000000 ] - [ -0.0006073000000000, -0.0000323000000000, 0.0004651900000000 ] - [ -0.0250304200000000, 0.0021810700000000, 0.0101686700000000 ] - [ -0.0007977700000000, -0.0002903500000000, -0.0010224000000000 ] - [ 0.0029880700000000, 0.0003986900000000, 0.0042347800000000 ] - [ -0.0007319700000000, 0.0000423000000000, -0.0002650500000000 ] - [ 0.0018710300000000, -0.0002653500000000, -0.0071875800000000 ] - [ -0.0030160900000000, -0.0009122100000000, -0.0016293600000000 ] - [ -0.0002588000000000, 0.0006030100000000, 0.0036428600000000 ] - [ -0.0000475800000000, 0.0000926900000000, -0.0004113900000000 ] - [ 0.0015516800000000, 0.0001136400000000, -0.0018278100000000 ] - [ -0.0013336100000000, -0.0015383600000000, -0.0006659400000000 ] - [ 0.0001672000000000, 0.0018825800000000, 0.0027867400000000 ] - [ 0.0004067100000000, 0.0000731900000000, -0.0000808200000000 ] - [ -0.0007827900000000, 0.0000728900000000, -0.0005575800000000 ] - [ -0.0007902000000000, -0.0010015800000000, -0.0005526000000000 ] - [ -0.0006700700000000, -0.0006930200000000, 0.0005579500000000 ] - [ -0.0006607200000000, -0.0002361500000000, 0.0005564300000000 ] - [ 0.0019772700000000, -0.0000093800000000, -0.0071269700000000 ] - [ -0.0028620300000000, 0.0006503700000000, -0.0016068100000000 ] - [ -0.0000980500000000, -0.0008683800000000, 0.0036703400000000 ] - [ 0.0001140300000000, -0.0003594100000000, -0.0003607700000000 ] - [ 0.0006511300000000, -0.0001553000000000, -0.0019775700000000 ] - [ -0.0022414800000000, 0.0014704000000000, -0.0008122100000000 ] - [ -0.0007550400000000, -0.0019560200000000, 0.0026428900000000 ] - [ -0.0005053700000000, -0.0001469500000000, -0.0002292400000000 ] - [ -0.0257997600000000, -0.0024942500000000, 0.0116432800000000 ] - [ -0.0011234800000000, 0.0000838200000000, 0.0002034900000000 ] - [ 0.0026379500000000, -0.0006113200000000, 0.0053927500000000 ] - [ -0.0010430900000000, -0.0002655400000000, 0.0009687200000000 ] - [ -0.0013010300000000, -0.0000961100000000, 0.0048011300000000 ] - [ 0.0020618100000000, -0.0005818000000000, 0.0012801700000000 ] - [ -0.0010904400000000, 0.0016039100000000, -0.0026428900000000 ] - [ 0.0009213000000000, 0.0006480900000000, 0.0005793400000000 ] - [ -0.0009949600000000, 0.0009755600000000, 0.0038443100000000 ] - [ 0.0023749600000000, 0.0014757500000000, 0.0003480900000000 ] - [ -0.0007784200000000, -0.0007109000000000, -0.0035838700000000 ] - [ 0.0012395000000000, 0.0002402300000000, -0.0003620200000000 ] - [ -0.0536997700000000, -0.0225221600000000, 0.0356304700000000 ] - [ 0.0035563500000000, 0.0008664100000000, 0.0024092300000000 ] - [ -0.0010556600000000, -0.0006104300000000, -0.0060817000000000 ] - [ 0.0011991100000000, 0.0003302800000000, 0.0001171200000000 ] - [ -0.0549300100000000, 0.0240423800000000, 0.0345374800000000 ] - [ 0.0038890900000000, 0.0000200200000000, 0.0014514700000000 ] - [ -0.0007303700000000, 0.0014781300000000, -0.0070080700000000 ] - [ 0.0015051400000000, 0.0005557200000000, -0.0008192300000000 ] - [ -0.0053707500000000, 0.0055578000000000, -0.0056442800000000 ] - [ 0.0015271300000000, 0.0005522100000000, 0.0006447800000000 ] - [ -0.0053642600000000, -0.0043263600000000, -0.0056357900000000 ] - [ 0.0015294300000000, 0.0006761100000000, 0.0006485500000000 ] - [ -0.0016627000000000, 0.0015960300000000, 0.0025240300000000 ] - [ 0.0090656000000000, 0.0004766100000000, -0.0042013900000000 ] - [ 0.0090849000000000, 0.0007394000000000, -0.0042008100000000 ] - [ -0.0016685000000000, -0.0003928300000000, 0.0025589800000000 ] - [ -0.0010631300000000, -0.0042991500000000, -0.0037197100000000 ] - [ 0.0005924800000000, -0.0004718200000000, 0.0001900900000000 ] - [ -0.0010710700000000, 0.0033450900000000, -0.0037222700000000 ] - [ 0.0005951200000000, -0.0005059000000000, 0.0001916400000000 ] - [ -0.0001234600000000, -0.0009182000000000, 0.0006941800000000 ] - [ 0.0010617200000000, -0.0002123100000000, -0.0006984200000000 ] - [ 0.0010618000000000, -0.0007654500000000, -0.0006951700000000 ] - [ -0.0001253800000000, -0.0000497900000000, 0.0007037500000000 ]- atom: 57 displacement: [ 0.0099999994904500, 0.0000000000000000, -0.0000031923346808 ] forces: - [ 0.0609274300000000, -0.0513251900000000, -0.0491367100000000 ] - [ -0.0066713500000000, -0.0007023700000000, -0.0004819500000000 ] - [ 0.0087501200000000, 0.0017925400000000, -0.0009040900000000 ] - [ -0.0032909700000000, -0.0000757400000000, -0.0010746300000000 ] - [ -0.0204331200000000, 0.0022971700000000, -0.0018917400000000 ] - [ -0.0154276700000000, 0.0011472500000000, -0.0075917300000000 ] - [ -0.0011695800000000, -0.0002766500000000, -0.0042181300000000 ] - [ -0.0013216300000000, 0.0004362300000000, 0.0004225800000000 ] - [ 0.0079149700000000, 0.0069027000000000, 0.0011283900000000 ] - [ -0.0029761800000000, -0.0012914000000000, -0.0007833300000000 ] - [ 0.0017704900000000, 0.0035115900000000, 0.0032047000000000 ] - [ -0.0017600800000000, -0.0011124000000000, -0.0016156000000000 ] - [ 0.0039790500000000, -0.0010289100000000, -0.0002054400000000 ] - [ -0.0052026900000000, -0.0003275400000000, 0.0009836400000000 ] - [ 0.0025800400000000, -0.0000707100000000, -0.0003266000000000 ] - [ -0.0028277300000000, -0.0004991900000000, 0.0004060900000000 ] - [ 0.0777032700000000, 0.0121210400000000, 0.0987892400000000 ] - [ -0.0067581500000000, -0.0000507800000000, -0.0018450600000000 ] - [ 0.0025644800000000, -0.0012458500000000, 0.0077386300000000 ] - [ -0.0035409500000000, 0.0000764700000000, -0.0036364700000000 ] - [ -0.0026298300000000, 0.0048971800000000, -0.0006048400000000 ] - [ -0.0034992400000000, -0.0045221200000000, -0.0014762300000000 ] - [ -0.0003023000000000, 0.0018796400000000, -0.0015695500000000 ] - [ -0.0013038000000000, -0.0017306800000000, 0.0014735000000000 ] - [ -0.0060670100000000, 0.0024087700000000, -0.0039490600000000 ] - [ -0.0155253900000000, -0.0036680300000000, 0.0096673800000000 ] - [ -0.0031131000000000, 0.0006375900000000, 0.0030464300000000 ] - [ 0.0004571400000000, -0.0001367500000000, -0.0052752900000000 ] - [ -0.0020485000000000, -0.0008563400000000, -0.0002075000000000 ] - [ 0.0018840700000000, 0.0007050700000000, -0.0016909600000000 ] - [ -0.0003886900000000, -0.0011937600000000, -0.0020363500000000 ] - [ -0.0004036500000000, 0.0013349200000000, 0.0015738700000000 ] - [ 0.0047393400000000, 0.0022316000000000, 0.0017581100000000 ] - [ -0.0035492600000000, -0.0003109300000000, -0.0016323500000000 ] - [ 0.0027504500000000, 0.0004581500000000, 0.0020772900000000 ] - [ -0.0025250500000000, -0.0003122400000000, -0.0018675100000000 ] - [ -0.0052265700000000, -0.0053461700000000, -0.0052073300000000 ] - [ -0.0051613100000000, 0.0146384300000000, 0.0101121800000000 ] - [ -0.0017917800000000, -0.0015439900000000, -0.0006141900000000 ] - [ 0.0015171100000000, 0.0007800700000000, -0.0021039100000000 ] - [ 0.1166051900000000, 0.0546891900000000, -0.0247015100000000 ] - [ -0.0138662200000000, 0.0004829400000000, 0.0003636500000000 ] - [ 0.0065841200000000, -0.0008399700000000, 0.0007323800000000 ] - [ -0.0053677000000000, -0.0005805700000000, 0.0000485100000000 ] - [ -0.0020988600000000, 0.0002859400000000, -0.0014483100000000 ] - [ 0.0019880800000000, -0.0010567800000000, 0.0012173700000000 ] - [ -0.0015237000000000, 0.0000165100000000, -0.0007508500000000 ] - [ 0.0019339000000000, 0.0002227900000000, 0.0009485200000000 ] - [ 0.0365386300000000, -0.0441732800000000, 0.0219053500000000 ] - [ -0.0045063600000000, 0.0005304500000000, -0.0009173500000000 ] - [ 0.0039353000000000, -0.0022221200000000, 0.0034497600000000 ] - [ -0.0031080100000000, 0.0008670600000000, -0.0020813900000000 ] - [ 0.0065750500000000, 0.0010139800000000, 0.0012357300000000 ] - [ -0.0039553500000000, -0.0008273900000000, 0.0009163100000000 ] - [ 0.0038817000000000, 0.0014486200000000, -0.0005198100000000 ] - [ -0.0027363000000000, -0.0002452200000000, 0.0001820900000000 ] - [ -0.3424352500000000, 0.0421038300000000, -0.0435179700000000 ] - [ 0.0178054600000000, 0.0026597900000000, 0.0002338400000000 ] - [ -0.0109137100000000, 0.0015254200000000, -0.0063985100000000 ] - [ 0.0078639500000000, 0.0005761600000000, 0.0036328400000000 ] - [ 0.0336675800000000, -0.0021610100000000, 0.0190354100000000 ] - [ 0.0737782000000000, -0.0144697100000000, -0.0199360100000000 ] - [ 0.0060542400000000, 0.0009110100000000, -0.0003622600000000 ] - [ -0.0055152100000000, 0.0008140400000000, 0.0053233300000000 ] - [ 0.0021592600000000, -0.0021735800000000, 0.0025644200000000 ] - [ 0.0022153300000000, 0.0042121000000000, 0.0009566900000000 ] - [ 0.0001004100000000, -0.0006738000000000, 0.0022858000000000 ] - [ 0.0001355100000000, 0.0012398000000000, -0.0012916700000000 ] - [ -0.0125714700000000, -0.0037276200000000, -0.0042571100000000 ] - [ 0.0087341000000000, 0.0008166500000000, 0.0000171300000000 ] - [ -0.0056964300000000, -0.0026378200000000, -0.0036642500000000 ] - [ 0.0054262100000000, 0.0010426600000000, 0.0017711700000000 ] - [ 0.0098043400000000, -0.0148265300000000, -0.0205902400000000 ] - [ 0.0080794200000000, 0.0050285900000000, 0.0082001100000000 ] - [ -0.0017571400000000, -0.0144646500000000, 0.0177603700000000 ] - [ 0.0104052300000000, 0.0014918400000000, -0.0023458400000000 ] - [ -0.0018598000000000, -0.0066389400000000, 0.0024776400000000 ] - [ 0.0055501900000000, 0.0015603100000000, 0.0011688400000000 ] - [ -0.0092029800000000, -0.0055878400000000, -0.0102566800000000 ] - [ 0.0056877600000000, 0.0035343700000000, 0.0047542800000000 ] - [ -0.0004083500000000, 0.0047111700000000, -0.0048358500000000 ] - [ 0.0021177300000000, -0.0024149300000000, 0.0024034100000000 ] - [ -0.0000411000000000, 0.0048319300000000, 0.0048699000000000 ] - [ 0.0024495900000000, -0.0010354000000000, -0.0005016400000000 ] - [ -0.0079468200000000, 0.0025994300000000, 0.0042960200000000 ] - [ 0.0023057500000000, -0.0008773300000000, 0.0002552100000000 ] - [ -0.0020530500000000, 0.0033363700000000, -0.0064700500000000 ] - [ 0.0025591700000000, -0.0015471200000000, 0.0014057000000000 ]- atom: 57 displacement: [ -0.0099999994904500, 0.0000000000000000, 0.0000031923346808 ] forces: - [ -0.0613105700000000, 0.0504470100000000, 0.0473921400000000 ] - [ 0.0069589400000000, 0.0004854900000000, -0.0007444000000000 ] - [ -0.0084603300000000, -0.0020232700000000, -0.0003174500000000 ] - [ 0.0035828900000000, -0.0001482600000000, -0.0001712600000000 ] - [ 0.0198955800000000, -0.0024892000000000, 0.0018061900000000 ] - [ 0.0152389500000000, -0.0013698000000000, 0.0074982000000000 ] - [ 0.0010513400000000, 0.0000107200000000, 0.0042286200000000 ] - [ 0.0011384700000000, -0.0006953100000000, -0.0004690200000000 ] - [ -0.0069622800000000, -0.0069665000000000, -0.0009532100000000 ] - [ 0.0038763800000000, 0.0012365100000000, 0.0009355700000000 ] - [ -0.0008190000000000, -0.0035846900000000, -0.0030680700000000 ] - [ 0.0026704400000000, 0.0010599200000000, 0.0017767400000000 ] - [ -0.0038980200000000, 0.0000746000000000, 0.0001837700000000 ] - [ 0.0051796600000000, -0.0006222900000000, -0.0009790700000000 ] - [ -0.0025400900000000, -0.0008779700000000, 0.0003185500000000 ] - [ 0.0028040100000000, -0.0004477100000000, -0.0004057800000000 ] - [ -0.0771520900000000, -0.0121313500000000, -0.0955809800000000 ] - [ 0.0068953200000000, -0.0002057700000000, 0.0018681000000000 ] - [ -0.0023429400000000, 0.0010061600000000, -0.0076592700000000 ] - [ 0.0036955500000000, -0.0003326000000000, 0.0036800200000000 ] - [ 0.0017327600000000, -0.0048980100000000, 0.0004473000000000 ] - [ 0.0025653900000000, 0.0044676900000000, 0.0013025100000000 ] - [ -0.0005942200000000, -0.0019229800000000, 0.0014053200000000 ] - [ 0.0003747300000000, 0.0016718700000000, -0.0016368300000000 ] - [ 0.0057809100000000, -0.0025968700000000, 0.0051059100000000 ] - [ 0.0150833500000000, 0.0034368400000000, -0.0083490400000000 ] - [ 0.0027896200000000, -0.0008543300000000, -0.0017411400000000 ] - [ -0.0007929300000000, -0.0000843400000000, 0.0065464900000000 ] - [ 0.0023600200000000, 0.0006083000000000, -0.0010299100000000 ] - [ -0.0016005900000000, -0.0009359900000000, 0.0004577900000000 ] - [ 0.0007225300000000, 0.0009606300000000, 0.0007862800000000 ] - [ 0.0007052100000000, -0.0015691400000000, -0.0028265500000000 ] - [ -0.0049163900000000, -0.0024776400000000, -0.0017944200000000 ] - [ 0.0033758000000000, 0.0000539600000000, 0.0015873800000000 ] - [ -0.0029189800000000, -0.0007171100000000, -0.0021240000000000 ] - [ 0.0023579700000000, 0.0000539800000000, 0.0018171500000000 ] - [ 0.0061124000000000, 0.0052254600000000, 0.0052897500000000 ] - [ 0.0061042400000000, -0.0146719800000000, -0.0099787000000000 ] - [ 0.0027150000000000, 0.0014923600000000, 0.0008045400000000 ] - [ -0.0006386300000000, -0.0008517500000000, 0.0022371500000000 ] - [ -0.1237873100000000, -0.0594145700000000, 0.0269938800000000 ] - [ 0.0137506700000000, -0.0014180700000000, -0.0003829700000000 ] - [ -0.0066005400000000, -0.0000997500000000, -0.0007455200000000 ] - [ 0.0053724500000000, -0.0003690000000000, -0.0000471000000000 ] - [ 0.0022702300000000, -0.0005422600000000, 0.0014904800000000 ] - [ -0.0018485700000000, 0.0007877700000000, -0.0011830000000000 ] - [ 0.0016946200000000, -0.0002758600000000, 0.0008095100000000 ] - [ -0.0017847100000000, -0.0004838100000000, -0.0009233800000000 ] - [ -0.0369499800000000, 0.0433907100000000, -0.0216936700000000 ] - [ 0.0035716300000000, -0.0005991700000000, 0.0007628900000000 ] - [ -0.0048616400000000, 0.0021695300000000, -0.0036052400000000 ] - [ 0.0021849000000000, -0.0009234600000000, 0.0019079400000000 ] - [ -0.0068938100000000, -0.0012191100000000, 0.0000187600000000 ] - [ 0.0036347800000000, 0.0005934300000000, 0.0003201500000000 ] - [ -0.0041605200000000, -0.0016666400000000, 0.0017411000000000 ] - [ 0.0024196800000000, 0.0000175300000000, 0.0010593300000000 ] - [ 0.3498716800000000, -0.0360374900000000, 0.0388801300000000 ] - [ -0.0180123300000000, -0.0017384500000000, 0.0006881400000000 ] - [ 0.0105792300000000, -0.0006471400000000, 0.0073183700000000 ] - [ -0.0081604500000000, 0.0003071600000000, -0.0026826000000000 ] - [ -0.0330385900000000, 0.0030129500000000, -0.0195057700000000 ] - [ -0.0738858300000000, 0.0150181700000000, 0.0192229900000000 ] - [ -0.0057646900000000, -0.0000054700000000, -0.0006361100000000 ] - [ 0.0059027900000000, 0.0000978000000000, -0.0062536200000000 ] - [ -0.0025336600000000, 0.0030485000000000, -0.0016041100000000 ] - [ -0.0024770800000000, -0.0033049900000000, -0.0000106000000000 ] - [ -0.0004525000000000, 0.0015496500000000, -0.0013563500000000 ] - [ -0.0004118200000000, -0.0003462400000000, 0.0022488700000000 ] - [ 0.0128055700000000, 0.0046129500000000, 0.0033009400000000 ] - [ -0.0083981700000000, 0.0000731300000000, -0.0009509600000000 ] - [ 0.0059834700000000, 0.0035459200000000, 0.0027361400000000 ] - [ -0.0050941900000000, -0.0001595700000000, -0.0027086600000000 ] - [ -0.0099396600000000, 0.0158274700000000, 0.0203205400000000 ] - [ -0.0080570600000000, -0.0038293400000000, -0.0082101800000000 ] - [ 0.0016026900000000, 0.0157398100000000, -0.0177670400000000 ] - [ -0.0103514100000000, -0.0002721800000000, 0.0023651600000000 ] - [ 0.0019312400000000, 0.0078566400000000, -0.0024657400000000 ] - [ -0.0055384000000000, -0.0003219300000000, -0.0011938100000000 ] - [ 0.0092647200000000, 0.0068428500000000, 0.0102819200000000 ] - [ -0.0056776800000000, -0.0022703300000000, -0.0047066000000000 ] - [ 0.0003651500000000, -0.0056260700000000, 0.0047703000000000 ] - [ -0.0021119000000000, 0.0014466600000000, -0.0024089500000000 ] - [ -0.0000017800000000, -0.0058259400000000, -0.0048768700000000 ] - [ -0.0024440600000000, 0.0000626800000000, 0.0005112900000000 ] - [ 0.0080044800000000, -0.0035660500000000, -0.0042883700000000 ] - [ -0.0023012200000000, -0.0001061200000000, -0.0002642300000000 ] - [ 0.0020573700000000, -0.0043077500000000, 0.0064679000000000 ] - [ -0.0025481800000000, 0.0005587300000000, -0.0013916000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0435023200000000, 0.1308441500000000, 0.0969286900000000 ] - [ -0.0007283600000000, -0.0005160900000000, -0.0007371200000000 ] - [ 0.0015251400000000, 0.0013827800000000, -0.0000406500000000 ] - [ 0.0001160600000000, -0.0000894600000000, -0.0005952800000000 ] - [ 0.0015527700000000, 0.0093668600000000, 0.0025335000000000 ] - [ -0.0065636700000000, 0.0032157100000000, -0.0041341700000000 ] - [ 0.0000906800000000, -0.0000611100000000, -0.0013429400000000 ] - [ 0.0003001800000000, 0.0022207300000000, 0.0019044800000000 ] - [ 0.0014609000000000, -0.0146032600000000, 0.0041677500000000 ] - [ -0.0000493400000000, -0.0008686100000000, -0.0001794400000000 ] - [ -0.0003087000000000, -0.0071852600000000, -0.0035501000000000 ] - [ 0.0003325000000000, -0.0006032500000000, -0.0002458700000000 ] - [ -0.0034512000000000, -0.0074406300000000, -0.0013920100000000 ] - [ 0.0013228600000000, -0.0009525600000000, -0.0007366200000000 ] - [ -0.0021079400000000, -0.0019111800000000, 0.0006471600000000 ] - [ 0.0004831600000000, -0.0009535500000000, 0.0003249300000000 ] - [ 0.0092777500000000, 0.0394050700000000, 0.0172838800000000 ] - [ -0.0009174000000000, 0.0002123000000000, 0.0000876600000000 ] - [ 0.0020147200000000, 0.0052337900000000, -0.0044144100000000 ] - [ -0.0001862500000000, 0.0003829700000000, -0.0007236100000000 ] - [ 0.0035759000000000, -0.0057061300000000, 0.0021147500000000 ] - [ -0.0005458500000000, -0.0038266700000000, -0.0000446600000000 ] - [ 0.0004076500000000, -0.0008360200000000, 0.0013154500000000 ] - [ -0.0004130900000000, -0.0016008400000000, 0.0009834600000000 ] - [ -0.0023756200000000, 0.0020496400000000, 0.0006556500000000 ] - [ -0.0078226800000000, -0.0011886300000000, 0.0050008900000000 ] - [ 0.0003130100000000, 0.0002599000000000, 0.0005047800000000 ] - [ -0.0020290900000000, 0.0024512500000000, -0.0023797700000000 ] - [ -0.0012607700000000, -0.0012107500000000, -0.0006321700000000 ] - [ 0.0073349700000000, -0.0060725400000000, -0.0021871700000000 ] - [ -0.0004648000000000, -0.0003935200000000, -0.0007804200000000 ] - [ 0.0002378700000000, -0.0003397100000000, 0.0001354100000000 ] - [ -0.0007576000000000, -0.0143308600000000, -0.0015801700000000 ] - [ -0.0000510800000000, -0.0004811500000000, -0.0000463900000000 ] - [ 0.0001672200000000, -0.0022559800000000, 0.0011124500000000 ] - [ -0.0000443200000000, -0.0002867500000000, -0.0000385100000000 ] - [ -0.0001100900000000, 0.0008221800000000, 0.0004721100000000 ] - [ 0.0032135600000000, 0.0097470000000000, 0.0019654700000000 ] - [ 0.0004090100000000, 0.0003128000000000, -0.0000238100000000 ] - [ 0.0072751900000000, 0.0060125000000000, 0.0118246000000000 ] - [ 0.0453376600000000, 0.0584215900000000, -0.0122732200000000 ] - [ -0.0010461000000000, -0.0005054300000000, 0.0001686600000000 ] - [ -0.0013602800000000, 0.0018899000000000, -0.0014178200000000 ] - [ 0.0000203100000000, -0.0003553800000000, -0.0001153300000000 ] - [ -0.0009112300000000, -0.0011471800000000, 0.0001110900000000 ] - [ 0.0007069100000000, -0.0021187800000000, -0.0005736100000000 ] - [ -0.0001019200000000, -0.0005713100000000, -0.0000440500000000 ] - [ 0.0008502000000000, -0.0026216300000000, 0.0009560800000000 ] - [ -0.0442551700000000, 0.2504982500000000, -0.0982743100000000 ] - [ -0.0009562900000000, 0.0004816700000000, -0.0003157200000000 ] - [ -0.0008839200000000, 0.0025195800000000, -0.0009877100000000 ] - [ -0.0005922900000000, 0.0002842100000000, -0.0003004800000000 ] - [ -0.0007517900000000, -0.0094464900000000, -0.0036111000000000 ] - [ -0.0001075800000000, -0.0001376500000000, 0.0006098000000000 ] - [ -0.0045335300000000, -0.0069522000000000, 0.0072135000000000 ] - [ 0.0001920000000000, -0.0000853300000000, 0.0006179700000000 ] - [ 0.0401655600000000, -0.5051535500000000, -0.0073955300000000 ] - [ 0.0020436900000000, 0.0004290400000000, 0.0002843600000000 ] - [ 0.0009332600000000, -0.0035225100000000, 0.0023953000000000 ] - [ -0.0000161000000000, 0.0001678900000000, 0.0007978700000000 ] - [ 0.0026866800000000, -0.0021019300000000, -0.0010982800000000 ] - [ 0.0149801900000000, -0.0202354400000000, -0.0041979800000000 ] - [ -0.0003063900000000, -0.0003572400000000, 0.0001274900000000 ] - [ -0.0001984800000000, -0.0131378800000000, -0.0027442800000000 ] - [ 0.0036652700000000, 0.0075939000000000, -0.0019921700000000 ] - [ -0.0027977900000000, 0.0075901200000000, 0.0046927400000000 ] - [ 0.0006389100000000, 0.0027193000000000, 0.0002138900000000 ] - [ -0.0012741500000000, 0.0027375100000000, -0.0011925300000000 ] - [ 0.0043093900000000, 0.0394888400000000, 0.0072079600000000 ] - [ -0.0002138400000000, 0.0014313000000000, -0.0004587500000000 ] - [ 0.0032532700000000, 0.0084322000000000, -0.0026359600000000 ] - [ -0.0004402400000000, 0.0011372500000000, -0.0004365800000000 ] - [ -0.0243289300000000, 0.0029225300000000, 0.0118802900000000 ] - [ 0.0014459900000000, 0.0026277800000000, 0.0017664100000000 ] - [ -0.0056152300000000, -0.0066200200000000, -0.0073889400000000 ] - [ 0.0030014700000000, 0.0006848300000000, -0.0016846200000000 ] - [ -0.0121688800000000, 0.0347976400000000, -0.0219836300000000 ] - [ 0.0004627600000000, 0.0003090400000000, 0.0001949800000000 ] - [ -0.0045545100000000, 0.0001350700000000, 0.0014129000000000 ] - [ 0.0004758800000000, 0.0006361000000000, 0.0002822100000000 ] - [ 0.0074900300000000, -0.0005408000000000, -0.0043680100000000 ] - [ -0.0013116400000000, -0.0017717600000000, 0.0003834500000000 ] - [ 0.0019878000000000, -0.0009557700000000, 0.0038421500000000 ] - [ -0.0000949800000000, -0.0007618900000000, -0.0003076300000000 ] - [ 0.0057081400000000, 0.0099295300000000, 0.0085020000000000 ] - [ -0.0001135500000000, -0.0003245100000000, 0.0001563200000000 ] - [ 0.0008495800000000, 0.0017596800000000, -0.0022127700000000 ] - [ 0.0000088900000000, -0.0004052200000000, 0.0000358000000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0463804500000000, -0.1347553700000000, -0.1034819800000000 ] - [ 0.0010322000000000, 0.0003057400000000, -0.0004871200000000 ] - [ -0.0012174000000000, -0.0016390200000000, -0.0011840600000000 ] - [ 0.0001833300000000, -0.0001056600000000, -0.0006130300000000 ] - [ -0.0016792100000000, -0.0096251000000000, -0.0025823200000000 ] - [ 0.0063487400000000, -0.0034515200000000, 0.0040611000000000 ] - [ -0.0002492500000000, -0.0001989400000000, 0.0013127100000000 ] - [ -0.0004589500000000, -0.0024848600000000, -0.0019219700000000 ] - [ -0.0006015100000000, 0.0147256000000000, -0.0041620500000000 ] - [ 0.0009626200000000, 0.0007949100000000, 0.0003292300000000 ] - [ 0.0012347200000000, 0.0070972700000000, 0.0036833600000000 ] - [ 0.0005841500000000, 0.0005356000000000, 0.0003960700000000 ] - [ 0.0033400200000000, 0.0064908900000000, 0.0014188800000000 ] - [ -0.0013086600000000, 0.0000317200000000, 0.0007385300000000 ] - [ 0.0021394500000000, 0.0009800900000000, -0.0006679600000000 ] - [ -0.0004837600000000, 0.0000290600000000, -0.0003238100000000 ] - [ -0.0095479900000000, -0.0398640800000000, -0.0181196900000000 ] - [ 0.0010641600000000, -0.0004741400000000, -0.0000591900000000 ] - [ -0.0018508900000000, -0.0054798600000000, 0.0044458600000000 ] - [ 0.0003301600000000, -0.0006509100000000, 0.0007255400000000 ] - [ -0.0045212600000000, 0.0056259700000000, -0.0022469100000000 ] - [ -0.0003590400000000, 0.0037305400000000, -0.0001018400000000 ] - [ -0.0013414200000000, 0.0007633700000000, -0.0014995000000000 ] - [ -0.0004990000000000, 0.0015148900000000, -0.0011253300000000 ] - [ 0.0020926600000000, -0.0023099200000000, 0.0005878200000000 ] - [ 0.0074216900000000, 0.0009489200000000, -0.0036979400000000 ] - [ -0.0006230800000000, -0.0004957200000000, 0.0007355700000000 ] - [ 0.0017248400000000, -0.0026657300000000, 0.0035886400000000 ] - [ 0.0015430400000000, 0.0010060800000000, -0.0005847600000000 ] - [ -0.0070185200000000, 0.0058762300000000, 0.0009823600000000 ] - [ 0.0007613800000000, 0.0001946100000000, -0.0004511700000000 ] - [ 0.0000750500000000, 0.0001360000000000, -0.0013576200000000 ] - [ 0.0006407400000000, 0.0141839800000000, 0.0016219300000000 ] - [ -0.0001096300000000, 0.0002130300000000, 0.0000121200000000 ] - [ -0.0003261200000000, 0.0019887500000000, -0.0011861200000000 ] - [ -0.0001190200000000, 0.0000215500000000, 0.0000044000000000 ] - [ 0.0010385100000000, -0.0008561500000000, -0.0003019700000000 ] - [ -0.0022666100000000, -0.0097233100000000, -0.0017966900000000 ] - [ 0.0005162900000000, -0.0003384700000000, 0.0001954200000000 ] - [ -0.0063563900000000, -0.0060888300000000, -0.0116682600000000 ] - [ -0.0467255400000000, -0.0593377300000000, 0.0126107700000000 ] - [ 0.0010733900000000, -0.0004301000000000, -0.0001691400000000 ] - [ 0.0013442100000000, -0.0028134500000000, 0.0014116000000000 ] - [ 0.0000007200000000, -0.0005693300000000, 0.0001093200000000 ] - [ 0.0010467700000000, 0.0008851300000000, -0.0000862000000000 ] - [ -0.0005111100000000, 0.0018526100000000, 0.0006008200000000 ] - [ 0.0002514500000000, 0.0003092600000000, 0.0000641400000000 ] - [ -0.0006855000000000, 0.0023601300000000, -0.0009188000000000 ] - [ 0.0402945100000000, -0.2368862800000000, 0.0911264900000000 ] - [ 0.0000359700000000, -0.0005408000000000, 0.0001579000000000 ] - [ -0.0000382700000000, -0.0025412600000000, 0.0008131900000000 ] - [ -0.0003213100000000, -0.0003679700000000, 0.0001561200000000 ] - [ 0.0004846300000000, 0.0092225100000000, 0.0047808800000000 ] - [ -0.0002039400000000, -0.0000681300000000, 0.0006117600000000 ] - [ 0.0042142000000000, 0.0066997000000000, -0.0059336200000000 ] - [ -0.0005019600000000, -0.0001221700000000, 0.0006036500000000 ] - [ -0.0381304000000000, 0.4959458600000000, 0.0215702000000000 ] - [ -0.0023523300000000, 0.0004550200000000, 0.0006569600000000 ] - [ -0.0012392600000000, 0.0043905300000000, -0.0014566100000000 ] - [ -0.0002895300000000, 0.0007193500000000, 0.0001410300000000 ] - [ -0.0024844700000000, 0.0030047500000000, 0.0001258200000000 ] - [ -0.0145052600000000, 0.0209387800000000, 0.0031988800000000 ] - [ 0.0006093400000000, 0.0012511500000000, -0.0010639300000000 ] - [ 0.0005223400000000, 0.0140127200000000, 0.0018247900000000 ] - [ -0.0038523100000000, -0.0066899200000000, 0.0029044800000000 ] - [ 0.0024169900000000, -0.0066958900000000, -0.0037747200000000 ] - [ -0.0009474800000000, -0.0018531000000000, 0.0007557400000000 ] - [ 0.0009491700000000, -0.0018390000000000, 0.0021217300000000 ] - [ -0.0040357900000000, -0.0387960300000000, -0.0082613300000000 ] - [ 0.0005267000000000, -0.0005344000000000, -0.0004718600000000 ] - [ -0.0029273400000000, -0.0075076800000000, 0.0016908100000000 ] - [ 0.0007570500000000, -0.0002477700000000, -0.0004989100000000 ] - [ 0.0243373300000000, -0.0016486800000000, -0.0119420400000000 ] - [ -0.0014387300000000, -0.0013776200000000, -0.0017592500000000 ] - [ 0.0056543100000000, 0.0080458100000000, 0.0074776400000000 ] - [ -0.0029774700000000, 0.0005515300000000, 0.0016776300000000 ] - [ 0.0121527000000000, -0.0335256800000000, 0.0218964300000000 ] - [ -0.0004478100000000, 0.0009039000000000, -0.0001970200000000 ] - [ 0.0044783700000000, 0.0010669100000000, -0.0013616400000000 ] - [ -0.0004640800000000, 0.0005703800000000, -0.0002799900000000 ] - [ -0.0074642800000000, -0.0004541900000000, 0.0043415200000000 ] - [ 0.0013105900000000, 0.0007890200000000, -0.0003828900000000 ] - [ -0.0019656400000000, -0.0000550900000000, -0.0038067400000000 ] - [ 0.0000941200000000, -0.0002166700000000, 0.0003083500000000 ] - [ -0.0057606300000000, -0.0109295000000000, -0.0086230900000000 ] - [ 0.0001172700000000, -0.0006441800000000, -0.0001567300000000 ] - [ -0.0008729100000000, -0.0027094800000000, 0.0022220300000000 ] - [ -0.0000052500000000, -0.0005601400000000, -0.0000344100000000 ]- atom: 57 displacement: [ -0.0024364337725879, 0.0000000000000000, 0.0096986488992948 ] forces: - [ -0.0541690700000000, 0.1086746700000000, 0.1328648100000000 ] - [ 0.0017646000000000, 0.0004663000000000, -0.0003256900000000 ] - [ 0.0042601000000000, -0.0005219200000000, -0.0122410100000000 ] - [ -0.0003374200000000, -0.0001893600000000, -0.0009572200000000 ] - [ 0.0124215100000000, 0.0026930000000000, 0.0167150900000000 ] - [ 0.0077903500000000, -0.0018780800000000, 0.0060669300000000 ] - [ -0.0009684600000000, -0.0005572000000000, -0.0062314600000000 ] - [ -0.0012308400000000, -0.0009653800000000, -0.0032777500000000 ] - [ 0.0000728400000000, 0.0110279200000000, 0.0072425300000000 ] - [ 0.0012275300000000, 0.0004468400000000, 0.0002061000000000 ] - [ 0.0015361300000000, -0.0032031400000000, -0.0054106200000000 ] - [ 0.0000358200000000, -0.0000745200000000, 0.0003256200000000 ] - [ -0.0018038800000000, 0.0006691900000000, 0.0041644200000000 ] - [ 0.0006792000000000, -0.0004800900000000, 0.0004374900000000 ] - [ 0.0028663200000000, -0.0009926500000000, -0.0021628500000000 ] - [ -0.0009134300000000, -0.0002650400000000, -0.0003946700000000 ] - [ 0.0721789500000000, 0.0175726900000000, 0.1728694600000000 ] - [ 0.0020150900000000, -0.0000623200000000, 0.0001161800000000 ] - [ 0.0032976100000000, 0.0012342800000000, -0.0126693700000000 ] - [ -0.0009356200000000, 0.0000684100000000, 0.0003818300000000 ] - [ 0.0051351800000000, -0.0060807900000000, 0.0035811400000000 ] - [ 0.0003197000000000, 0.0029166300000000, 0.0017668300000000 ] - [ -0.0010217300000000, 0.0017118000000000, -0.0022031800000000 ] - [ -0.0006461600000000, 0.0006342500000000, -0.0019044900000000 ] - [ -0.0118155900000000, 0.0033032500000000, 0.0020308100000000 ] - [ 0.0048916900000000, 0.0013629000000000, -0.0028364200000000 ] - [ 0.0024720100000000, 0.0005338300000000, -0.0017201800000000 ] - [ -0.0055245100000000, -0.0006666000000000, -0.0001647800000000 ] - [ 0.0013455500000000, -0.0005247900000000, -0.0001646800000000 ] - [ -0.0046811200000000, 0.0023518300000000, 0.0013324700000000 ] - [ -0.0002659900000000, -0.0007915600000000, -0.0015710800000000 ] - [ 0.0007639900000000, -0.0009102800000000, -0.0027777400000000 ] - [ -0.0010851700000000, 0.0025606700000000, 0.0060750700000000 ] - [ 0.0010065900000000, -0.0001515600000000, 0.0005686600000000 ] - [ -0.0005974200000000, -0.0006155300000000, -0.0038561700000000 ] - [ -0.0004766000000000, -0.0001136800000000, -0.0002866400000000 ] - [ -0.0016770400000000, 0.0001986000000000, 0.0033457700000000 ] - [ 0.0049824800000000, -0.0064302800000000, -0.0028732100000000 ] - [ 0.0008235300000000, -0.0005670600000000, -0.0013490800000000 ] - [ -0.0030816600000000, -0.0001594400000000, -0.0047172400000000 ] - [ -0.0565160700000000, -0.0298861600000000, 0.0347207000000000 ] - [ 0.0034621700000000, -0.0012104500000000, 0.0018643500000000 ] - [ 0.0016688500000000, -0.0003410600000000, -0.0058948100000000 ] - [ -0.0004283900000000, -0.0003976400000000, -0.0007865300000000 ] - [ 0.0008323600000000, -0.0007139100000000, 0.0021840100000000 ] - [ 0.0006457300000000, 0.0002497700000000, 0.0013656000000000 ] - [ 0.0003410200000000, 0.0000574800000000, -0.0009027400000000 ] - [ -0.0015071300000000, -0.0002738300000000, -0.0022941600000000 ] - [ 0.0099368900000000, -0.0808791200000000, 0.0633087200000000 ] - [ 0.0005528900000000, -0.0005122600000000, 0.0003429900000000 ] - [ 0.0001381800000000, 0.0007372700000000, -0.0061158300000000 ] - [ -0.0007017700000000, -0.0000595800000000, -0.0003283600000000 ] - [ 0.0008277900000000, -0.0031573100000000, 0.0042443400000000 ] - [ 0.0001025300000000, -0.0002858500000000, 0.0005613400000000 ] - [ 0.0006896200000000, 0.0013777400000000, -0.0020116700000000 ] - [ -0.0002837900000000, -0.0002551600000000, 0.0007528500000000 ] - [ 0.0413075800000000, -0.0205567200000000, -0.4625412500000000 ] - [ -0.0047254300000000, -0.0002720100000000, 0.0004742100000000 ] - [ -0.0042037600000000, 0.0020602400000000, 0.0232421300000000 ] - [ 0.0009550000000000, 0.0007291800000000, 0.0012530800000000 ] - [ 0.0106637100000000, 0.0016739500000000, -0.0246517700000000 ] - [ -0.0368266100000000, 0.0075447700000000, 0.0070493500000000 ] - [ -0.0011282700000000, -0.0002471600000000, 0.0056129800000000 ] - [ 0.0071169000000000, 0.0025739700000000, 0.0099565100000000 ] - [ -0.0002661900000000, 0.0051870800000000, -0.0047229500000000 ] - [ 0.0012973500000000, -0.0028448500000000, -0.0043520700000000 ] - [ -0.0019292000000000, -0.0008963200000000, 0.0036086800000000 ] - [ 0.0015340900000000, -0.0000110000000000, 0.0044838000000000 ] - [ -0.0004323800000000, -0.0060667500000000, -0.0207332000000000 ] - [ -0.0014535600000000, 0.0003437500000000, -0.0009636900000000 ] - [ -0.0015165600000000, 0.0033012100000000, 0.0073776300000000 ] - [ 0.0010487900000000, 0.0002649600000000, -0.0003168600000000 ] - [ -0.0313370900000000, 0.0095057900000000, 0.0176762200000000 ] - [ 0.0014996800000000, -0.0014715800000000, -0.0051345100000000 ] - [ 0.0119916300000000, -0.0176263400000000, 0.0260887100000000 ] - [ -0.0027238100000000, 0.0006024100000000, 0.0029690000000000 ] - [ 0.0060581700000000, -0.0138484300000000, 0.0101515100000000 ] - [ -0.0014666400000000, 0.0007865500000000, 0.0001763400000000 ] - [ -0.0010363300000000, 0.0063167100000000, 0.0063917300000000 ] - [ 0.0004373000000000, 0.0017082700000000, 0.0000412700000000 ] - [ -0.0055876900000000, -0.0042482300000000, 0.0024870800000000 ] - [ 0.0006645300000000, 0.0005235100000000, -0.0011829000000000 ] - [ 0.0032572200000000, 0.0058570200000000, 0.0071385300000000 ] - [ -0.0005504700000000, -0.0003977900000000, 0.0009366200000000 ] - [ 0.0086128900000000, 0.0077657200000000, 0.0028797900000000 ] - [ -0.0007743200000000, -0.0005174600000000, 0.0000974800000000 ] - [ -0.0015428700000000, -0.0032226000000000, 0.0033566700000000 ] - [ 0.0006404100000000, -0.0011936100000000, 0.0001434100000000 ]- atom: 57 displacement: [ 0.0024364337725879, 0.0000000000000000, -0.0096986488992948 ] forces: - [ 0.0569964200000000, -0.1151731000000000, -0.1386236900000000 ] - [ -0.0014689800000000, -0.0006904400000000, -0.0009096200000000 ] - [ -0.0039390500000000, 0.0003104700000000, 0.0109341500000000 ] - [ 0.0006493200000000, -0.0000283000000000, -0.0002714700000000 ] - [ -0.0126711300000000, -0.0029705300000000, -0.0169084600000000 ] - [ -0.0080180000000000, 0.0016391300000000, -0.0061460400000000 ] - [ 0.0007885600000000, 0.0002912800000000, 0.0062288200000000 ] - [ 0.0010871700000000, 0.0007034900000000, 0.0032614500000000 ] - [ 0.0008431600000000, -0.0109998500000000, -0.0070229800000000 ] - [ -0.0003136600000000, -0.0005095100000000, -0.0000464300000000 ] - [ -0.0006106200000000, 0.0031516500000000, 0.0055330800000000 ] - [ 0.0008847700000000, 0.0000369100000000, -0.0001610000000000 ] - [ 0.0018036800000000, -0.0015966500000000, -0.0041539800000000 ] - [ -0.0006940300000000, -0.0004548600000000, -0.0004277400000000 ] - [ -0.0028581800000000, 0.0000481900000000, 0.0021598300000000 ] - [ 0.0009319000000000, -0.0006732800000000, 0.0003893300000000 ] - [ -0.0670767100000000, -0.0169676100000000, -0.1663815700000000 ] - [ -0.0018598700000000, -0.0001976600000000, -0.0000707100000000 ] - [ -0.0031801900000000, -0.0014904500000000, 0.0127831000000000 ] - [ 0.0010988900000000, -0.0003347300000000, -0.0003481100000000 ] - [ -0.0060481200000000, 0.0060426900000000, -0.0037494800000000 ] - [ -0.0012481800000000, -0.0029798700000000, -0.0019335900000000 ] - [ 0.0000919700000000, -0.0017755300000000, 0.0020500600000000 ] - [ -0.0002685200000000, -0.0007172200000000, 0.0017636200000000 ] - [ 0.0115347600000000, -0.0035573000000000, -0.0007947000000000 ] - [ -0.0052706500000000, -0.0015946100000000, 0.0041540000000000 ] - [ -0.0027970100000000, -0.0007327300000000, 0.0029380000000000 ] - [ 0.0052583900000000, 0.0004587700000000, 0.0013781500000000 ] - [ -0.0010342400000000, 0.0002892200000000, -0.0010827200000000 ] - [ 0.0049674500000000, -0.0025539800000000, -0.0025651600000000 ] - [ 0.0005627200000000, 0.0005830400000000, 0.0003558200000000 ] - [ -0.0004520100000000, 0.0006978500000000, 0.0015635500000000 ] - [ 0.0009260400000000, -0.0027824200000000, -0.0060997000000000 ] - [ -0.0011665400000000, -0.0001125700000000, -0.0006025600000000 ] - [ 0.0004361300000000, 0.0003501000000000, 0.0038042200000000 ] - [ 0.0003079300000000, -0.0001475300000000, 0.0002375700000000 ] - [ 0.0026190900000000, -0.0002507800000000, -0.0031866000000000 ] - [ -0.0040378900000000, 0.0064283900000000, 0.0030954200000000 ] - [ 0.0000838300000000, 0.0004892400000000, 0.0014997900000000 ] - [ 0.0040275300000000, 0.0000734800000000, 0.0048654300000000 ] - [ 0.0549208300000000, 0.0281580000000000, -0.0347375000000000 ] - [ -0.0034870800000000, 0.0002749500000000, -0.0018679100000000 ] - [ -0.0016282500000000, -0.0006004900000000, 0.0059140400000000 ] - [ 0.0004053300000000, -0.0005315700000000, 0.0007917500000000 ] - [ -0.0006634300000000, 0.0004494300000000, -0.0021340600000000 ] - [ -0.0004812000000000, -0.0005196800000000, -0.0013099500000000 ] - [ -0.0001914700000000, -0.0003206400000000, 0.0009207000000000 ] - [ 0.0016661600000000, 0.0000075000000000, 0.0023099000000000 ] - [ -0.0112494800000000, 0.0819117200000000, -0.0630308400000000 ] - [ -0.0014777400000000, 0.0004618300000000, -0.0005058100000000 ] - [ -0.0010402200000000, -0.0008185300000000, 0.0059551000000000 ] - [ -0.0002195300000000, 0.0000052200000000, 0.0001719500000000 ] - [ -0.0011428900000000, 0.0029029300000000, -0.0029687300000000 ] - [ -0.0004123400000000, 0.0000699900000000, 0.0006700400000000 ] - [ -0.0009996800000000, -0.0016299100000000, 0.0032532700000000 ] - [ -0.0000325000000000, 0.0000239500000000, 0.0004879400000000 ] - [ -0.0470762900000000, 0.0267706500000000, 0.4610396900000000 ] - [ 0.0044459100000000, 0.0011631700000000, 0.0004587900000000 ] - [ 0.0038486400000000, -0.0011452200000000, -0.0223199600000000 ] - [ -0.0012631900000000, 0.0001588800000000, -0.0003144300000000 ] - [ -0.0104488700000000, -0.0007708900000000, 0.0238162800000000 ] - [ 0.0371234000000000, -0.0068138400000000, -0.0081431600000000 ] - [ 0.0014836900000000, 0.0011302500000000, -0.0065436700000000 ] - [ -0.0069004400000000, -0.0016811700000000, -0.0109204100000000 ] - [ -0.0000504700000000, -0.0042958300000000, 0.0056749100000000 ] - [ -0.0015948900000000, 0.0037367500000000, 0.0052681200000000 ] - [ 0.0016372400000000, 0.0017770100000000, -0.0026698400000000 ] - [ -0.0018632200000000, 0.0009035600000000, -0.0035456600000000 ] - [ 0.0007314400000000, 0.0069042900000000, 0.0196789100000000 ] - [ 0.0017786500000000, 0.0005362900000000, 0.0000194300000000 ] - [ 0.0018390000000000, -0.0024004200000000, -0.0083153500000000 ] - [ -0.0007381100000000, 0.0006212600000000, -0.0006204100000000 ] - [ 0.0314961500000000, -0.0084796100000000, -0.0176914000000000 ] - [ -0.0015032100000000, 0.0027059900000000, 0.0051774000000000 ] - [ -0.0117763000000000, 0.0187641200000000, -0.0259736700000000 ] - [ 0.0027413700000000, 0.0006180000000000, -0.0029883300000000 ] - [ -0.0061194500000000, 0.0151355400000000, -0.0100633000000000 ] - [ 0.0014725600000000, 0.0004375700000000, -0.0001633000000000 ] - [ 0.0010019100000000, -0.0050581000000000, -0.0064305000000000 ] - [ -0.0004340600000000, -0.0004863900000000, -0.0000519400000000 ] - [ 0.0056217500000000, 0.0033134600000000, -0.0024736200000000 ] - [ -0.0006624600000000, -0.0015033000000000, 0.0011945000000000 ] - [ -0.0032068200000000, -0.0068105300000000, -0.0071217300000000 ] - [ 0.0005480800000000, -0.0005772200000000, -0.0009421200000000 ] - [ -0.0086383300000000, -0.0087895600000000, -0.0028518000000000 ] - [ 0.0007778500000000, -0.0004590400000000, -0.0000929900000000 ] - [ 0.0015158400000000, 0.0022310200000000, -0.0033736600000000 ] - [ -0.0006400100000000, 0.0002161900000000, -0.0001457500000000 ]- atom: 73 displacement: [ 0.0099999994904500, 0.0000000000000000, -0.0000031923346808 ] forces: - [ 0.0334295300000000, 0.0069128200000000, -0.0026857500000000 ] - [ -0.0041831000000000, -0.0003635500000000, -0.0017900600000000 ] - [ 0.0031573900000000, -0.0000524900000000, -0.0018320000000000 ] - [ -0.0039952500000000, 0.0002887600000000, 0.0002848800000000 ] - [ 0.0161981300000000, 0.0032438800000000, 0.0030147200000000 ] - [ -0.0041038600000000, -0.0000011700000000, -0.0019202300000000 ] - [ 0.0062329800000000, -0.0033991800000000, 0.0098583800000000 ] - [ -0.0032815700000000, -0.0001130300000000, -0.0019779700000000 ] - [ 0.0031951600000000, -0.0024580100000000, 0.0028862000000000 ] - [ -0.0014595600000000, -0.0002652500000000, -0.0008120900000000 ] - [ 0.0181983500000000, 0.0149168500000000, 0.0153791800000000 ] - [ -0.0017428400000000, -0.0000644600000000, -0.0004583000000000 ] - [ 0.0099243600000000, 0.0029115500000000, -0.0030304200000000 ] - [ -0.0042585800000000, -0.0004545700000000, 0.0005061800000000 ] - [ 0.0099630400000000, -0.0038617500000000, -0.0030414400000000 ] - [ -0.0042525200000000, -0.0004854100000000, 0.0005063600000000 ] - [ 0.0063914700000000, 0.0031248200000000, 0.0098817200000000 ] - [ -0.0031239800000000, -0.0001447300000000, -0.0019446300000000 ] - [ 0.0164550100000000, -0.0036500200000000, 0.0031774100000000 ] - [ -0.0039371600000000, -0.0002591600000000, -0.0018720800000000 ] - [ 0.0172103100000000, -0.0152600900000000, 0.0154774000000000 ] - [ -0.0026636400000000, 0.0000144000000000, -0.0006258900000000 ] - [ 0.0022853300000000, 0.0024018000000000, 0.0027462900000000 ] - [ -0.0023772100000000, 0.0002023900000000, -0.0009672700000000 ] - [ 0.0028493400000000, -0.0001724400000000, -0.0005697700000000 ] - [ -0.0043110700000000, -0.0005119700000000, 0.0015254300000000 ] - [ 0.0362005100000000, -0.0068044100000000, -0.0027927900000000 ] - [ -0.0044767600000000, 0.0001400500000000, -0.0005512100000000 ] - [ 0.0004649600000000, 0.0021462000000000, -0.0007749400000000 ] - [ -0.0025467100000000, 0.0005116500000000, -0.0003965500000000 ] - [ 0.0022425100000000, -0.0002520100000000, -0.0004161200000000 ] - [ -0.0019247100000000, -0.0000460700000000, -0.0008616900000000 ] - [ 0.0001201900000000, -0.0017073300000000, 0.0024508600000000 ] - [ -0.0023673300000000, 0.0004936200000000, -0.0017719700000000 ] - [ -0.0015784600000000, -0.0024865200000000, -0.0029787000000000 ] - [ -0.0014951000000000, 0.0000011600000000, -0.0006808600000000 ] - [ 0.0004391500000000, -0.0009390900000000, -0.0007060400000000 ] - [ -0.0011929100000000, 0.0012521800000000, 0.0004770200000000 ] - [ -0.0019996700000000, -0.0098252100000000, 0.0012707100000000 ] - [ -0.0016542400000000, 0.0000883000000000, -0.0012448600000000 ] - [ -0.0122789200000000, 0.0019288700000000, 0.0062809600000000 ] - [ -0.0017941300000000, -0.0022610000000000, -0.0021841100000000 ] - [ -0.0018192200000000, 0.0013022700000000, -0.0021559200000000 ] - [ -0.0122579800000000, -0.0028743800000000, 0.0062707500000000 ] - [ -0.0013870400000000, 0.0021980200000000, -0.0028848700000000 ] - [ -0.0013332700000000, -0.0002591300000000, -0.0006446800000000 ] - [ 0.0002795900000000, 0.0014632600000000, 0.0024947300000000 ] - [ -0.0022164900000000, -0.0007467500000000, -0.0017311700000000 ] - [ -0.0029021800000000, 0.0097289100000000, 0.0011062100000000 ] - [ -0.0025708300000000, -0.0001572400000000, -0.0014072400000000 ] - [ -0.0005042200000000, 0.0008983600000000, -0.0009047300000000 ] - [ -0.0021084100000000, -0.0013095900000000, 0.0003207400000000 ] - [ 0.0019384300000000, 0.0000373900000000, 0.0008042200000000 ] - [ -0.0022173500000000, -0.0001720100000000, 0.0003666500000000 ] - [ 0.0001315200000000, -0.0023997600000000, 0.0004769200000000 ] - [ -0.0028618600000000, -0.0007404100000000, 0.0008456200000000 ] - [ 0.0096439400000000, -0.0238526300000000, -0.0293860400000000 ] - [ 0.0079219300000000, 0.0018924900000000, 0.0040524500000000 ] - [ -0.0017860500000000, -0.0051692600000000, 0.0122857700000000 ] - [ 0.0102275400000000, 0.0034357600000000, 0.0002487300000000 ] - [ -0.0015776600000000, 0.0060954900000000, 0.0113550700000000 ] - [ 0.0105315700000000, -0.0025456900000000, -0.0006711100000000 ] - [ 0.0100980500000000, 0.0248220200000000, -0.0304526900000000 ] - [ 0.0082154200000000, -0.0009917000000000, 0.0030983300000000 ] - [ -0.0020437000000000, -0.0116975700000000, 0.0062665500000000 ] - [ 0.0053839600000000, 0.0008970900000000, 0.0003508200000000 ] - [ -0.0094066000000000, -0.0040825100000000, -0.0029110800000000 ] - [ 0.0055308900000000, 0.0009101800000000, 0.0023397700000000 ] - [ -0.0090576100000000, 0.0049483500000000, -0.0038328900000000 ] - [ 0.0058324500000000, -0.0000264400000000, 0.0014099600000000 ] - [ -0.0017443300000000, 0.0126084000000000, 0.0053284300000000 ] - [ 0.0056999200000000, -0.0000128400000000, -0.0005982500000000 ] - [ -0.1538578100000000, 0.0007161500000000, -0.0236086700000000 ] - [ 0.0067881700000000, 0.0006101300000000, 0.0016142100000000 ] - [ -0.0091457500000000, 0.0005979000000000, -0.0075362700000000 ] - [ 0.0058426400000000, 0.0006083600000000, 0.0017644400000000 ] - [ 0.0038352600000000, -0.0022351600000000, 0.0029108700000000 ] - [ 0.0038220400000000, 0.0034742000000000, 0.0029410600000000 ] - [ 0.0006963700000000, 0.0006103600000000, 0.0009910400000000 ] - [ 0.0006896200000000, 0.0006191700000000, 0.0009666300000000 ] - [ -0.0060638200000000, -0.0004988000000000, -0.0020320000000000 ] - [ 0.0018424500000000, -0.0004872000000000, 0.0006648200000000 ] - [ -0.0025820600000000, -0.0004802600000000, -0.0015858100000000 ] - [ 0.0016088200000000, -0.0004861900000000, 0.0006373800000000 ] - [ 0.0069057700000000, 0.0035404300000000, 0.0015722100000000 ] - [ 0.0069721700000000, -0.0045494500000000, 0.0015752000000000 ] - [ 0.0005261400000000, -0.0001716900000000, 0.0002265200000000 ] - [ 0.0005211500000000, -0.0008083900000000, 0.0002213900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0037477300000000, 0.0119436600000000, -0.0005755300000000 ] - [ -0.0007844600000000, 0.0003821400000000, -0.0000946100000000 ] - [ 0.0009149900000000, 0.0053196000000000, 0.0033627800000000 ] - [ -0.0002157700000000, 0.0003229000000000, -0.0006377500000000 ] - [ 0.0032113000000000, 0.0347964600000000, 0.0110663600000000 ] - [ 0.0000930000000000, -0.0001862400000000, 0.0001245000000000 ] - [ -0.0033695500000000, 0.0003428100000000, 0.0014846500000000 ] - [ 0.0006012900000000, -0.0004011400000000, 0.0002431600000000 ] - [ -0.0006399100000000, 0.0027833600000000, 0.0020127800000000 ] - [ 0.0008336400000000, 0.0011415800000000, 0.0005811800000000 ] - [ 0.0118006800000000, 0.0284916700000000, 0.0211070000000000 ] - [ 0.0007057500000000, 0.0007966500000000, 0.0004350100000000 ] - [ -0.0054125100000000, -0.0056947200000000, 0.0037288600000000 ] - [ 0.0005431100000000, -0.0006209600000000, 0.0000720200000000 ] - [ 0.0054125100000000, -0.0056947200000000, -0.0037288600000000 ] - [ -0.0005431100000000, -0.0006209600000000, -0.0000720200000000 ] - [ 0.0033695500000000, 0.0003428100000000, -0.0014846500000000 ] - [ -0.0006012900000000, -0.0004011400000000, -0.0002431600000000 ] - [ -0.0032113000000000, 0.0347964600000000, -0.0110663600000000 ] - [ -0.0000930000000000, -0.0001862400000000, -0.0001245000000000 ] - [ -0.0118006800000000, 0.0284916700000000, -0.0211070000000000 ] - [ -0.0007057500000000, 0.0007966500000000, -0.0004350100000000 ] - [ 0.0006399100000000, 0.0027833600000000, -0.0020127800000000 ] - [ -0.0008336400000000, 0.0011415800000000, -0.0005811800000000 ] - [ -0.0009149900000000, 0.0053196000000000, -0.0033627800000000 ] - [ 0.0002157700000000, 0.0003229000000000, 0.0006377500000000 ] - [ -0.0037477300000000, 0.0119436600000000, 0.0005755300000000 ] - [ 0.0007844600000000, 0.0003821400000000, 0.0000946100000000 ] - [ 0.0030619200000000, -0.0094798900000000, -0.0018104000000000 ] - [ -0.0002155900000000, -0.0007972600000000, -0.0007234000000000 ] - [ 0.0013915600000000, -0.0015782400000000, -0.0013229500000000 ] - [ -0.0005485600000000, -0.0012995700000000, -0.0011051500000000 ] - [ -0.0019644100000000, -0.0005132500000000, 0.0011793900000000 ] - [ 0.0025568100000000, -0.0008574200000000, 0.0009170100000000 ] - [ -0.0043538500000000, -0.0061441100000000, -0.0082814900000000 ] - [ 0.0006601600000000, -0.0000962100000000, 0.0007236300000000 ] - [ -0.0039132800000000, -0.0080831100000000, -0.0076180000000000 ] - [ 0.0008964300000000, -0.0006420800000000, 0.0004960700000000 ] - [ -0.0013777300000000, -0.0019599900000000, -0.0006514700000000 ] - [ 0.0006902400000000, -0.0016788200000000, -0.0003647100000000 ] - [ 0.0013074300000000, -0.0004525400000000, 0.0002105200000000 ] - [ -0.0073419600000000, 0.0021635100000000, -0.0008161100000000 ] - [ 0.0073419600000000, 0.0021635100000000, 0.0008161100000000 ] - [ -0.0013074300000000, -0.0004525400000000, -0.0002105200000000 ] - [ 0.0043538500000000, -0.0061441100000000, 0.0082814900000000 ] - [ -0.0006601600000000, -0.0000962100000000, -0.0007236300000000 ] - [ 0.0019644100000000, -0.0005132500000000, -0.0011793900000000 ] - [ -0.0025568100000000, -0.0008574200000000, -0.0009170100000000 ] - [ 0.0013777300000000, -0.0019599900000000, 0.0006514700000000 ] - [ -0.0006902400000000, -0.0016788200000000, 0.0003647100000000 ] - [ 0.0039132800000000, -0.0080831100000000, 0.0076180000000000 ] - [ -0.0008964300000000, -0.0006420800000000, -0.0004960700000000 ] - [ -0.0013915600000000, -0.0015782400000000, 0.0013229500000000 ] - [ 0.0005485600000000, -0.0012995700000000, 0.0011051500000000 ] - [ -0.0030619200000000, -0.0094798900000000, 0.0018104000000000 ] - [ 0.0002155900000000, -0.0007972600000000, 0.0007234000000000 ] - [ -0.0154921400000000, 0.0026677700000000, 0.0058804200000000 ] - [ 0.0042788600000000, 0.0024449500000000, -0.0005790900000000 ] - [ -0.0152615100000000, -0.0068688500000000, -0.0220904900000000 ] - [ 0.0007198400000000, 0.0005045900000000, 0.0006846800000000 ] - [ 0.0152615100000000, -0.0068688500000000, 0.0220904900000000 ] - [ -0.0007198400000000, 0.0005045900000000, -0.0006846800000000 ] - [ 0.0154921400000000, 0.0026677700000000, -0.0058804200000000 ] - [ -0.0042788600000000, 0.0024449500000000, 0.0005790900000000 ] - [ -0.0073473900000000, 0.0345372500000000, -0.0161876400000000 ] - [ 0.0007835400000000, 0.0001471400000000, 0.0008864600000000 ] - [ -0.0063574800000000, -0.0000232000000000, 0.0047567700000000 ] - [ 0.0027489600000000, 0.0004764000000000, 0.0023258700000000 ] - [ 0.0063574800000000, -0.0000232000000000, -0.0047567700000000 ] - [ -0.0027489600000000, 0.0004764000000000, -0.0023258700000000 ] - [ 0.0073473900000000, 0.0345372500000000, 0.0161876400000000 ] - [ -0.0007835400000000, 0.0001471400000000, -0.0008864600000000 ] - [ 0.0000000000000000, -0.1872068400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004780200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0055049000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009290300000000, 0.0000000000000000 ] - [ 0.0028442600000000, 0.0050872600000000, -0.0013268700000000 ] - [ -0.0028442600000000, 0.0050872600000000, 0.0013268700000000 ] - [ 0.0000005300000000, 0.0071885900000000, -0.0000921800000000 ] - [ -0.0000005300000000, 0.0071885900000000, 0.0000921800000000 ] - [ 0.0000000000000000, 0.0142463300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000288600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0018082300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001383500000000, 0.0000000000000000 ] - [ 0.0027104900000000, -0.0027847400000000, -0.0011022300000000 ] - [ -0.0027104900000000, -0.0027847400000000, 0.0011022300000000 ] - [ -0.0001076600000000, -0.0023985900000000, 0.0005591700000000 ] - [ 0.0001076600000000, -0.0023985900000000, -0.0005591700000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0031729600000000, -0.0121510300000000, -0.0007727800000000 ] - [ 0.0010873300000000, -0.0005989400000000, -0.0011309300000000 ] - [ -0.0006089200000000, -0.0055436400000000, -0.0045732100000000 ] - [ 0.0005277700000000, -0.0005453500000000, -0.0006013100000000 ] - [ -0.0028613200000000, -0.0335135600000000, -0.0095446600000000 ] - [ -0.0002550300000000, -0.0000717900000000, -0.0001628100000000 ] - [ 0.0031989000000000, -0.0005895100000000, -0.0015406400000000 ] - [ -0.0007557000000000, 0.0001421900000000, -0.0002777000000000 ] - [ 0.0015592300000000, -0.0028520900000000, -0.0018497000000000 ] - [ 0.0000858100000000, -0.0012018600000000, -0.0004206100000000 ] - [ -0.0118148100000000, -0.0300227600000000, -0.0225493200000000 ] - [ 0.0002115300000000, -0.0008654900000000, -0.0002770200000000 ] - [ 0.0054059700000000, 0.0047447500000000, -0.0037443700000000 ] - [ -0.0005456000000000, -0.0003161200000000, -0.0000718900000000 ] - [ -0.0054059700000000, 0.0047447500000000, 0.0037443700000000 ] - [ 0.0005456000000000, -0.0003161200000000, 0.0000718900000000 ] - [ -0.0031989000000000, -0.0005895100000000, 0.0015406400000000 ] - [ 0.0007557000000000, 0.0001421900000000, 0.0002777000000000 ] - [ 0.0028613200000000, -0.0335135600000000, 0.0095446600000000 ] - [ 0.0002550300000000, -0.0000717900000000, 0.0001628100000000 ] - [ 0.0118148100000000, -0.0300227600000000, 0.0225493200000000 ] - [ -0.0002115300000000, -0.0008654900000000, 0.0002770200000000 ] - [ -0.0015592300000000, -0.0028520900000000, 0.0018497000000000 ] - [ -0.0000858100000000, -0.0012018600000000, 0.0004206100000000 ] - [ 0.0006089200000000, -0.0055436400000000, 0.0045732100000000 ] - [ -0.0005277700000000, -0.0005453500000000, 0.0006013100000000 ] - [ 0.0031729600000000, -0.0121510300000000, 0.0007727800000000 ] - [ -0.0010873300000000, -0.0005989400000000, 0.0011309300000000 ] - [ -0.0027784500000000, 0.0092377600000000, 0.0005473200000000 ] - [ 0.0005195500000000, 0.0005801600000000, -0.0005082800000000 ] - [ -0.0010936000000000, 0.0013611600000000, 0.0000950800000000 ] - [ 0.0008486900000000, 0.0010803200000000, -0.0001268000000000 ] - [ 0.0018186900000000, 0.0002561900000000, -0.0012239800000000 ] - [ -0.0027191400000000, 0.0005944300000000, -0.0009630300000000 ] - [ 0.0041772700000000, 0.0058549400000000, 0.0082013800000000 ] - [ -0.0008174500000000, -0.0001618400000000, -0.0007524700000000 ] - [ 0.0048503600000000, 0.0080485200000000, 0.0078074900000000 ] - [ 0.0000209900000000, 0.0005881600000000, -0.0003342100000000 ] - [ 0.0022890100000000, 0.0019328200000000, 0.0008226300000000 ] - [ 0.0002316900000000, 0.0016193200000000, 0.0005244300000000 ] - [ -0.0013522900000000, -0.0004718600000000, -0.0001845000000000 ] - [ 0.0073042600000000, -0.0031046000000000, 0.0008123300000000 ] - [ -0.0073042600000000, -0.0031046000000000, -0.0008123300000000 ] - [ 0.0013522900000000, -0.0004718600000000, 0.0001845000000000 ] - [ -0.0041772700000000, 0.0058549400000000, -0.0082013800000000 ] - [ 0.0008174500000000, -0.0001618400000000, 0.0007524700000000 ] - [ -0.0018186900000000, 0.0002561900000000, 0.0012239800000000 ] - [ 0.0027191400000000, 0.0005944300000000, 0.0009630300000000 ] - [ -0.0022890100000000, 0.0019328200000000, -0.0008226300000000 ] - [ -0.0002316900000000, 0.0016193200000000, -0.0005244300000000 ] - [ -0.0048503600000000, 0.0080485200000000, -0.0078074900000000 ] - [ -0.0000209900000000, 0.0005881600000000, 0.0003342100000000 ] - [ 0.0010936000000000, 0.0013611600000000, -0.0000950800000000 ] - [ -0.0008486900000000, 0.0010803200000000, 0.0001268000000000 ] - [ 0.0027784500000000, 0.0092377600000000, -0.0005473200000000 ] - [ -0.0005195500000000, 0.0005801600000000, 0.0005082800000000 ] - [ 0.0151561200000000, -0.0019056500000000, -0.0049625700000000 ] - [ -0.0045773500000000, -0.0015598400000000, 0.0015055900000000 ] - [ 0.0149566200000000, 0.0077968500000000, 0.0230208500000000 ] - [ -0.0010489900000000, 0.0003715700000000, 0.0002562900000000 ] - [ -0.0149566200000000, 0.0077968500000000, -0.0230208500000000 ] - [ 0.0010489900000000, 0.0003715700000000, -0.0002562900000000 ] - [ -0.0151561200000000, -0.0019056500000000, 0.0049625700000000 ] - [ 0.0045773500000000, -0.0015598400000000, -0.0015055900000000 ] - [ 0.0071566600000000, -0.0337869400000000, 0.0173413500000000 ] - [ -0.0011006600000000, 0.0007421200000000, 0.0000510100000000 ] - [ 0.0060678700000000, 0.0009091100000000, -0.0038468000000000 ] - [ -0.0030618200000000, 0.0004086700000000, -0.0013950500000000 ] - [ -0.0060678700000000, 0.0009091100000000, 0.0038468000000000 ] - [ 0.0030618200000000, 0.0004086700000000, 0.0013950500000000 ] - [ -0.0071566600000000, -0.0337869400000000, -0.0173413500000000 ] - [ 0.0011006600000000, 0.0007421200000000, -0.0000510100000000 ] - [ 0.0000000000000000, 0.1884777600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017066500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0067421000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021514900000000, 0.0000000000000000 ] - [ -0.0028645100000000, -0.0038721600000000, 0.0013321800000000 ] - [ 0.0028645100000000, -0.0038721600000000, -0.0013321800000000 ] - [ -0.0000064600000000, -0.0059635300000000, 0.0000911500000000 ] - [ 0.0000064600000000, -0.0059635300000000, -0.0000911500000000 ] - [ 0.0000000000000000, -0.0150665500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009497500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0027899900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011125300000000, 0.0000000000000000 ] - [ -0.0027140800000000, 0.0018274400000000, 0.0011069500000000 ] - [ 0.0027140800000000, 0.0018274400000000, -0.0011069500000000 ] - [ 0.0001032400000000, 0.0014225100000000, -0.0005625500000000 ] - [ -0.0001032400000000, 0.0014225100000000, 0.0005625500000000 ]- atom: 73 displacement: [ -0.0024364337725879, 0.0000000000000000, 0.0096986488992948 ] forces: - [ -0.0112732600000000, -0.0034915100000000, 0.0128017900000000 ] - [ -0.0001042000000000, 0.0004474700000000, 0.0016751000000000 ] - [ 0.0001965700000000, -0.0008715900000000, -0.0080419700000000 ] - [ 0.0011373300000000, -0.0006650700000000, -0.0025265000000000 ] - [ -0.0007011000000000, 0.0130359700000000, 0.0188840300000000 ] - [ 0.0008842900000000, -0.0002507300000000, 0.0006737900000000 ] - [ 0.0021380600000000, 0.0009593900000000, -0.0083883400000000 ] - [ -0.0015495500000000, -0.0000067700000000, -0.0009887000000000 ] - [ 0.0027566700000000, 0.0009243800000000, -0.0045188100000000 ] - [ -0.0004634500000000, -0.0004229000000000, -0.0008074700000000 ] - [ 0.0093507100000000, 0.0187198200000000, 0.0284417500000000 ] - [ 0.0007426700000000, -0.0000461800000000, 0.0004449900000000 ] - [ 0.0051858200000000, 0.0023436500000000, -0.0029822500000000 ] - [ -0.0010247400000000, -0.0003583600000000, 0.0000031800000000 ] - [ 0.0052125600000000, -0.0032817700000000, -0.0029924900000000 ] - [ -0.0010265300000000, -0.0005719400000000, 0.0000034900000000 ] - [ 0.0023074200000000, -0.0012370600000000, -0.0083433100000000 ] - [ -0.0013938400000000, -0.0002596600000000, -0.0009481000000000 ] - [ -0.0008214500000000, -0.0124299600000000, 0.0181965600000000 ] - [ 0.0010549100000000, -0.0000097700000000, 0.0007315700000000 ] - [ 0.0090159700000000, -0.0197273800000000, 0.0288722200000000 ] - [ -0.0001753200000000, -0.0000174600000000, 0.0002832300000000 ] - [ 0.0018193900000000, -0.0009559600000000, -0.0046765300000000 ] - [ -0.0013817500000000, 0.0003647900000000, -0.0009706300000000 ] - [ -0.0001338900000000, 0.0006260300000000, -0.0068065600000000 ] - [ 0.0008214100000000, 0.0004319700000000, -0.0012779400000000 ] - [ -0.0105335100000000, 0.0034111200000000, 0.0136199900000000 ] - [ -0.0004140600000000, -0.0006665000000000, 0.0029082400000000 ] - [ -0.0037662800000000, 0.0061362400000000, 0.0038022400000000 ] - [ 0.0008762900000000, -0.0002535100000000, 0.0000087800000000 ] - [ 0.0030282600000000, -0.0010673900000000, -0.0041693300000000 ] - [ -0.0014989600000000, -0.0002561800000000, -0.0012908700000000 ] - [ 0.0017440100000000, 0.0012140500000000, 0.0014478600000000 ] - [ -0.0024359600000000, 0.0002309100000000, 0.0005119800000000 ] - [ -0.0028793000000000, -0.0035706300000000, -0.0062062500000000 ] - [ 0.0000091400000000, -0.0002380200000000, -0.0016416700000000 ] - [ -0.0025449200000000, -0.0047410900000000, -0.0068657100000000 ] - [ 0.0005588100000000, -0.0015590400000000, -0.0020651800000000 ] - [ 0.0038104700000000, 0.0082062100000000, 0.0024763400000000 ] - [ -0.0004449600000000, 0.0004274200000000, 0.0019479900000000 ] - [ 0.0081032200000000, -0.0014803200000000, -0.0044270700000000 ] - [ -0.0089035000000000, -0.0000154200000000, 0.0007272700000000 ] - [ -0.0088944900000000, -0.0009248500000000, 0.0007233500000000 ] - [ 0.0081229600000000, 0.0005527100000000, -0.0044513700000000 ] - [ -0.0027026700000000, 0.0032845300000000, -0.0061155800000000 ] - [ 0.0001701700000000, -0.0000240500000000, -0.0016059900000000 ] - [ 0.0018967300000000, -0.0014675700000000, 0.0014770900000000 ] - [ -0.0022791900000000, -0.0004952400000000, 0.0005509500000000 ] - [ 0.0028990900000000, -0.0082628900000000, 0.0023179400000000 ] - [ -0.0013652400000000, -0.0004843900000000, 0.0017824400000000 ] - [ -0.0034824200000000, 0.0047077200000000, -0.0070680800000000 ] - [ -0.0003639900000000, 0.0015214800000000, -0.0022330300000000 ] - [ 0.0027271600000000, 0.0008549700000000, -0.0029401000000000 ] - [ -0.0018027600000000, 0.0000371000000000, -0.0000603800000000 ] - [ -0.0040732500000000, -0.0063684600000000, 0.0050510900000000 ] - [ 0.0005667300000000, 0.0000347600000000, 0.0012410100000000 ] - [ -0.0224936900000000, 0.0179602800000000, 0.0204643900000000 ] - [ 0.0058404700000000, 0.0018018200000000, -0.0035612400000000 ] - [ 0.0174320000000000, -0.0053066800000000, 0.0279053500000000 ] - [ -0.0049694500000000, -0.0019173000000000, 0.0029249900000000 ] - [ 0.0178634300000000, 0.0063650900000000, 0.0270506700000000 ] - [ -0.0046531500000000, 0.0027971500000000, 0.0019878900000000 ] - [ -0.0219813900000000, -0.0170054100000000, 0.0195170400000000 ] - [ 0.0061436400000000, -0.0009124900000000, -0.0044940000000000 ] - [ 0.0027392900000000, -0.0179012600000000, 0.0097888500000000 ] - [ -0.0003641400000000, 0.0005214800000000, 0.0009568600000000 ] - [ -0.0078604100000000, 0.0028611000000000, 0.0052055100000000 ] - [ 0.0030474200000000, 0.0006008500000000, 0.0012097300000000 ] - [ -0.0075563000000000, -0.0020311800000000, 0.0042556200000000 ] - [ 0.0033551400000000, 0.0002839900000000, 0.0002751300000000 ] - [ 0.0029847900000000, 0.0187312000000000, 0.0088030500000000 ] - [ -0.0000479800000000, 0.0003638800000000, 0.0000189900000000 ] - [ 0.0144889400000000, 0.0004356200000000, -0.1743248600000000 ] - [ -0.0000896200000000, 0.0006124400000000, -0.0019904700000000 ] - [ -0.0050763700000000, 0.0006124100000000, 0.0156768000000000 ] - [ 0.0002882000000000, 0.0006102700000000, 0.0029388700000000 ] - [ 0.0019019500000000, 0.0025938000000000, -0.0084816200000000 ] - [ 0.0019014300000000, -0.0013735900000000, -0.0084707400000000 ] - [ 0.0007787600000000, 0.0007036200000000, 0.0073088700000000 ] - [ 0.0007859900000000, 0.0005227000000000, 0.0072999800000000 ] - [ -0.0017560000000000, -0.0004995300000000, -0.0091561600000000 ] - [ -0.0000513000000000, -0.0004886800000000, -0.0007462800000000 ] - [ -0.0003889100000000, -0.0004850200000000, 0.0041000100000000 ] - [ 0.0004834900000000, -0.0004882400000000, 0.0009118800000000 ] - [ -0.0015764100000000, -0.0032422400000000, -0.0045211800000000 ] - [ -0.0015775100000000, 0.0022645200000000, -0.0045137800000000 ] - [ 0.0008488300000000, -0.0005332600000000, 0.0027318400000000 ] - [ 0.0008565900000000, -0.0004503700000000, 0.0027319400000000 ]- atom: 81 displacement: [ 0.0099999994904500, 0.0000000000000000, -0.0000031923346808 ] forces: - [ 0.0015315900000000, -0.0013111200000000, 0.0000764500000000 ] - [ -0.0007723800000000, 0.0001154400000000, -0.0006504700000000 ] - [ 0.0009423400000000, -0.0004570500000000, -0.0013169300000000 ] - [ -0.0007098900000000, -0.0000640800000000, -0.0006190000000000 ] - [ 0.0034399600000000, 0.0000660200000000, 0.0002834600000000 ] - [ -0.0010977100000000, -0.0001874200000000, -0.0004348800000000 ] - [ 0.0017371800000000, 0.0006814100000000, 0.0014284800000000 ] - [ -0.0010028100000000, -0.0003531000000000, -0.0007530000000000 ] - [ 0.0012694400000000, 0.0002267600000000, 0.0005354700000000 ] - [ -0.0002597900000000, -0.0004042100000000, -0.0004751600000000 ] - [ 0.0027043800000000, 0.0022892700000000, 0.0003351800000000 ] - [ -0.0002624500000000, -0.0002377300000000, -0.0000926700000000 ] - [ 0.0045289200000000, 0.0003996600000000, 0.0000470600000000 ] - [ -0.0018377100000000, -0.0004105700000000, 0.0001565200000000 ] - [ 0.0045464400000000, -0.0013346800000000, 0.0000385300000000 ] - [ -0.0018365200000000, -0.0005209600000000, 0.0001567400000000 ] - [ 0.0018835900000000, -0.0009414700000000, 0.0014404400000000 ] - [ -0.0008451500000000, 0.0000894700000000, -0.0007322300000000 ] - [ 0.0035923300000000, -0.0003113400000000, 0.0003003900000000 ] - [ -0.0009321600000000, -0.0000787700000000, -0.0003948600000000 ] - [ 0.0017923800000000, -0.0023572600000000, 0.0001781400000000 ] - [ -0.0011807900000000, 0.0001753900000000, -0.0002494500000000 ] - [ 0.0003572800000000, -0.0002783100000000, 0.0003812600000000 ] - [ -0.0011730800000000, 0.0003292300000000, -0.0006221800000000 ] - [ 0.0006322500000000, 0.0002402100000000, -0.0000775000000000 ] - [ -0.0010192600000000, -0.0001573700000000, 0.0006080500000000 ] - [ 0.0012395800000000, 0.0011151100000000, 0.0012932800000000 ] - [ -0.0010840100000000, -0.0003221000000000, 0.0005703100000000 ] - [ 0.0123554000000000, 0.0040841700000000, 0.0014524900000000 ] - [ -0.0011217100000000, 0.0003067700000000, -0.0003757800000000 ] - [ 0.0009738300000000, -0.0004020600000000, -0.0004646900000000 ] - [ -0.0006604900000000, -0.0000610200000000, -0.0008688900000000 ] - [ -0.0002282500000000, 0.0007085700000000, 0.0014136300000000 ] - [ -0.0020213700000000, -0.0007147400000000, -0.0009887300000000 ] - [ 0.0001269000000000, 0.0006346400000000, -0.0022994800000000 ] - [ -0.0006928100000000, -0.0001545700000000, -0.0003519600000000 ] - [ 0.0006001500000000, 0.0003141500000000, -0.0009109100000000 ] - [ -0.0001918400000000, -0.0001417700000000, -0.0000244700000000 ] - [ -0.0033599700000000, 0.0023815100000000, 0.0037002800000000 ] - [ -0.0011151900000000, -0.0009928600000000, -0.0009457900000000 ] - [ -0.0013217900000000, -0.0012920700000000, 0.0007547400000000 ] - [ -0.0002303000000000, -0.0003250200000000, -0.0001931600000000 ] - [ -0.0002630700000000, -0.0006030400000000, -0.0001886500000000 ] - [ -0.0013332300000000, 0.0003697200000000, 0.0007651600000000 ] - [ 0.0003000600000000, -0.0009021300000000, -0.0022590500000000 ] - [ -0.0005335600000000, -0.0001140900000000, -0.0003180600000000 ] - [ -0.0000590700000000, -0.0009825300000000, 0.0014596100000000 ] - [ -0.0018768900000000, 0.0004516800000000, -0.0009675800000000 ] - [ -0.0042311200000000, -0.0024267900000000, 0.0034998200000000 ] - [ -0.0020358300000000, 0.0009273900000000, -0.0011027700000000 ] - [ -0.0003243100000000, -0.0003745800000000, -0.0010688900000000 ] - [ -0.0011120100000000, 0.0000843700000000, -0.0001747100000000 ] - [ 0.0006551400000000, 0.0001781300000000, 0.0007613300000000 ] - [ -0.0009627700000000, -0.0001483100000000, 0.0003504800000000 ] - [ 0.0115756800000000, -0.0038675900000000, 0.0023991400000000 ] - [ -0.0014388900000000, -0.0005239500000000, 0.0008519000000000 ] - [ -0.0005313000000000, 0.0078819500000000, -0.0053811700000000 ] - [ 0.0019559000000000, -0.0008765500000000, 0.0016909300000000 ] - [ -0.0001527100000000, 0.0024147100000000, 0.0038063600000000 ] - [ 0.0022936500000000, 0.0003490400000000, 0.0005124900000000 ] - [ 0.0001170300000000, -0.0015377000000000, 0.0028409600000000 ] - [ 0.0025986800000000, 0.0005371500000000, -0.0004184300000000 ] - [ -0.0002432400000000, -0.0070743800000000, -0.0063748000000000 ] - [ 0.0022752700000000, 0.0017461100000000, 0.0007394000000000 ] - [ -0.0081389200000000, 0.0061564400000000, 0.0073420300000000 ] - [ 0.0021453800000000, 0.0003295400000000, 0.0002493000000000 ] - [ -0.0022209200000000, 0.0013098500000000, -0.0016321500000000 ] - [ 0.0023980300000000, 0.0004529600000000, 0.0017713500000000 ] - [ -0.0018787900000000, -0.0004174500000000, -0.0025586100000000 ] - [ 0.0027042200000000, 0.0004380900000000, 0.0008315800000000 ] - [ -0.0078075900000000, -0.0053072400000000, 0.0064350400000000 ] - [ 0.0024606900000000, 0.0005587700000000, -0.0006939400000000 ] - [ -0.0060629400000000, 0.0006371900000000, -0.0033313000000000 ] - [ 0.0018444000000000, 0.0006106100000000, 0.0004111500000000 ] - [ -0.0025813400000000, 0.0006093100000000, -0.0010516700000000 ] - [ 0.0016092400000000, 0.0006114100000000, 0.0009026200000000 ] - [ 0.0069155900000000, -0.0020750800000000, 0.0001063400000000 ] - [ 0.0069627900000000, 0.0033497900000000, 0.0001303100000000 ] - [ 0.0005277000000000, 0.0007176000000000, 0.0010137400000000 ] - [ 0.0005220200000000, 0.0005061600000000, 0.0010043700000000 ] - [ -0.0271615600000000, -0.0009264000000000, -0.0140072000000000 ] - [ 0.0007899100000000, -0.0004877500000000, 0.0001166300000000 ] - [ -0.0008644400000000, -0.0004877200000000, -0.0005410300000000 ] - [ 0.0006029100000000, -0.0004876100000000, 0.0003039500000000 ] - [ 0.0004367700000000, -0.0005934000000000, 0.0000131500000000 ] - [ 0.0004365700000000, -0.0003837700000000, 0.0000163400000000 ] - [ 0.0001964700000000, -0.0006414100000000, 0.0002193200000000 ] - [ 0.0001939000000000, -0.0003345700000000, 0.0002165000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0016995700000000, -0.0014547500000000, 0.0001149200000000 ] - [ 0.0006239100000000, -0.0002064800000000, -0.0007822700000000 ] - [ -0.0000962600000000, -0.0015213200000000, -0.0029040400000000 ] - [ 0.0003786700000000, -0.0002568300000000, -0.0006097800000000 ] - [ -0.0000143900000000, 0.0071933500000000, -0.0007025500000000 ] - [ -0.0001720600000000, -0.0000654800000000, -0.0000734600000000 ] - [ 0.0009925100000000, -0.0000367700000000, -0.0005890900000000 ] - [ -0.0004062400000000, 0.0000542900000000, -0.0000939000000000 ] - [ 0.0006569500000000, -0.0020347600000000, -0.0007308300000000 ] - [ 0.0003345600000000, -0.0005755500000000, -0.0002117500000000 ] - [ -0.0000639700000000, -0.0044215100000000, -0.0003422000000000 ] - [ 0.0003609900000000, -0.0003904200000000, -0.0000550500000000 ] - [ 0.0023044900000000, -0.0024615600000000, -0.0033773500000000 ] - [ -0.0002458100000000, -0.0003929200000000, -0.0000428500000000 ] - [ -0.0023044900000000, -0.0024615600000000, 0.0033773500000000 ] - [ 0.0002458100000000, -0.0003929200000000, 0.0000428500000000 ] - [ -0.0009925100000000, -0.0000367700000000, 0.0005890900000000 ] - [ 0.0004062400000000, 0.0000542900000000, 0.0000939000000000 ] - [ 0.0000143900000000, 0.0071933500000000, 0.0007025500000000 ] - [ 0.0001720600000000, -0.0000654800000000, 0.0000734600000000 ] - [ 0.0000639700000000, -0.0044215100000000, 0.0003422000000000 ] - [ -0.0003609900000000, -0.0003904200000000, 0.0000550500000000 ] - [ -0.0006569500000000, -0.0020347600000000, 0.0007308300000000 ] - [ -0.0003345600000000, -0.0005755500000000, 0.0002117500000000 ] - [ 0.0000962600000000, -0.0015213200000000, 0.0029040400000000 ] - [ -0.0003786700000000, -0.0002568300000000, 0.0006097800000000 ] - [ 0.0016995700000000, -0.0014547500000000, -0.0001149200000000 ] - [ -0.0006239100000000, -0.0002064800000000, 0.0007822700000000 ] - [ 0.0032702200000000, 0.0053782800000000, 0.0007488400000000 ] - [ 0.0003029000000000, 0.0001758300000000, -0.0006127700000000 ] - [ -0.0008349200000000, 0.0004278300000000, -0.0002542400000000 ] - [ 0.0003163900000000, 0.0002135400000000, -0.0004028000000000 ] - [ 0.0009863200000000, -0.0007155800000000, -0.0006420700000000 ] - [ -0.0016437300000000, -0.0008311800000000, -0.0007361800000000 ] - [ 0.0007296400000000, -0.0009167200000000, 0.0020602900000000 ] - [ -0.0003825400000000, -0.0001835000000000, -0.0001826700000000 ] - [ 0.0015631000000000, 0.0029083900000000, 0.0018060700000000 ] - [ 0.0003642200000000, 0.0003184700000000, 0.0000670900000000 ] - [ 0.0017621100000000, 0.0024278500000000, 0.0004016600000000 ] - [ 0.0007536400000000, 0.0011722200000000, 0.0004210600000000 ] - [ -0.0007781000000000, -0.0003621100000000, 0.0000936900000000 ] - [ 0.0031301000000000, -0.0007704500000000, 0.0003371400000000 ] - [ -0.0031301000000000, -0.0007704500000000, -0.0003371400000000 ] - [ 0.0007781000000000, -0.0003621100000000, -0.0000936900000000 ] - [ -0.0007296400000000, -0.0009167200000000, -0.0020602900000000 ] - [ 0.0003825400000000, -0.0001835000000000, 0.0001826700000000 ] - [ -0.0009863200000000, -0.0007155800000000, 0.0006420700000000 ] - [ 0.0016437300000000, -0.0008311800000000, 0.0007361800000000 ] - [ -0.0017621100000000, 0.0024278500000000, -0.0004016600000000 ] - [ -0.0007536400000000, 0.0011722200000000, -0.0004210600000000 ] - [ -0.0015631000000000, 0.0029083900000000, -0.0018060700000000 ] - [ -0.0003642200000000, 0.0003184700000000, -0.0000670900000000 ] - [ 0.0008349200000000, 0.0004278300000000, 0.0002542400000000 ] - [ -0.0003163900000000, 0.0002135400000000, 0.0004028000000000 ] - [ -0.0032702200000000, 0.0053782800000000, -0.0007488400000000 ] - [ -0.0003029000000000, 0.0001758300000000, 0.0006127700000000 ] - [ 0.0050010100000000, 0.0004179700000000, -0.0021259100000000 ] - [ -0.0020819200000000, -0.0008371700000000, 0.0010284300000000 ] - [ 0.0051738500000000, -0.0000129900000000, 0.0083415200000000 ] - [ -0.0007023800000000, 0.0001659300000000, 0.0004249600000000 ] - [ -0.0051738500000000, -0.0000129900000000, -0.0083415200000000 ] - [ 0.0007023800000000, 0.0001659300000000, -0.0004249600000000 ] - [ -0.0050010100000000, 0.0004179700000000, 0.0021259100000000 ] - [ 0.0020819200000000, -0.0008371700000000, -0.0010284300000000 ] - [ 0.0029714500000000, 0.0108775700000000, 0.0098138300000000 ] - [ -0.0005428400000000, 0.0005973500000000, 0.0003420300000000 ] - [ 0.0036739800000000, 0.0026738100000000, -0.0013834000000000 ] - [ -0.0012103800000000, 0.0005157500000000, -0.0005152400000000 ] - [ -0.0036739800000000, 0.0026738100000000, 0.0013834000000000 ] - [ 0.0012103800000000, 0.0005157500000000, 0.0005152400000000 ] - [ -0.0029714500000000, 0.0108775700000000, -0.0098138300000000 ] - [ 0.0005428400000000, 0.0005973500000000, -0.0003420300000000 ] - [ 0.0000000000000000, 0.0151946500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010713300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0029089100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012351500000000, 0.0000000000000000 ] - [ -0.0040394700000000, -0.0017008200000000, 0.0018227200000000 ] - [ 0.0040394700000000, -0.0017008200000000, -0.0018227200000000 ] - [ -0.0003200700000000, -0.0012988800000000, -0.0000377500000000 ] - [ 0.0003200700000000, -0.0012988800000000, 0.0000377500000000 ] - [ 0.0000000000000000, -0.0468650700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006817100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0016332000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007476700000000, 0.0000000000000000 ] - [ 0.0001029100000000, 0.0004129600000000, 0.0000924900000000 ] - [ -0.0001029100000000, 0.0004129600000000, -0.0000924900000000 ] - [ 0.0001534100000000, 0.0002751800000000, -0.0000068200000000 ] - [ -0.0001534100000000, 0.0002751800000000, 0.0000068200000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020178900000000, 0.0012379000000000, -0.0013544500000000 ] - [ -0.0003212000000000, -0.0000067800000000, -0.0004441400000000 ] - [ 0.0004029500000000, 0.0013041900000000, 0.0016744600000000 ] - [ -0.0000769300000000, 0.0000452900000000, -0.0006136200000000 ] - [ -0.0000221000000000, -0.0078785300000000, 0.0010329400000000 ] - [ 0.0000194200000000, -0.0002004400000000, 0.0000469200000000 ] - [ -0.0011535500000000, -0.0002295000000000, 0.0005613300000000 ] - [ 0.0002535000000000, -0.0003186300000000, 0.0000673100000000 ] - [ 0.0002647300000000, 0.0019787600000000, 0.0008938100000000 ] - [ 0.0005898400000000, 0.0005345500000000, 0.0003826800000000 ] - [ 0.0009917800000000, 0.0043613100000000, 0.0005086400000000 ] - [ 0.0005566300000000, 0.0003241900000000, 0.0002127400000000 ] - [ -0.0022967600000000, 0.0015306500000000, 0.0033538000000000 ] - [ 0.0002475800000000, -0.0005464100000000, 0.0000438100000000 ] - [ 0.0022967600000000, 0.0015306500000000, -0.0033538000000000 ] - [ -0.0002475800000000, -0.0005464100000000, -0.0000438100000000 ] - [ 0.0011535500000000, -0.0002295000000000, -0.0005613300000000 ] - [ -0.0002535000000000, -0.0003186300000000, -0.0000673100000000 ] - [ 0.0000221000000000, -0.0078785300000000, -0.0010329400000000 ] - [ -0.0000194200000000, -0.0002004400000000, -0.0000469200000000 ] - [ -0.0009917800000000, 0.0043613100000000, -0.0005086400000000 ] - [ -0.0005566300000000, 0.0003241900000000, -0.0002127400000000 ] - [ -0.0002647300000000, 0.0019787600000000, -0.0008938100000000 ] - [ -0.0005898400000000, 0.0005345500000000, -0.0003826800000000 ] - [ -0.0004029500000000, 0.0013041900000000, -0.0016744600000000 ] - [ 0.0000769300000000, 0.0000452900000000, 0.0006136200000000 ] - [ -0.0020178900000000, 0.0012379000000000, 0.0013544500000000 ] - [ 0.0003212000000000, -0.0000067800000000, 0.0004441400000000 ] - [ -0.0027138600000000, -0.0054084800000000, -0.0018270000000000 ] - [ -0.0000004200000000, -0.0003873100000000, -0.0006127800000000 ] - [ 0.0011382200000000, -0.0006480100000000, -0.0009801100000000 ] - [ -0.0000074000000000, -0.0004426400000000, -0.0008374100000000 ] - [ -0.0011387800000000, 0.0004551100000000, 0.0006066200000000 ] - [ 0.0014908100000000, 0.0005707400000000, 0.0006905800000000 ] - [ -0.0008791500000000, 0.0006572100000000, -0.0020958000000000 ] - [ 0.0002283200000000, -0.0000780100000000, 0.0001571500000000 ] - [ -0.0006477500000000, -0.0029764900000000, -0.0016509500000000 ] - [ 0.0005550700000000, -0.0003881000000000, 0.0000927000000000 ] - [ -0.0008267300000000, -0.0025058300000000, -0.0002530300000000 ] - [ 0.0001627200000000, -0.0012421300000000, -0.0002652600000000 ] - [ 0.0007725000000000, -0.0005732900000000, -0.0000907700000000 ] - [ -0.0031355800000000, -0.0001589400000000, -0.0003394700000000 ] - [ 0.0031355800000000, -0.0001589400000000, 0.0003394700000000 ] - [ -0.0007725000000000, -0.0005732900000000, 0.0000907700000000 ] - [ 0.0008791500000000, 0.0006572100000000, 0.0020958000000000 ] - [ -0.0002283200000000, -0.0000780100000000, -0.0001571500000000 ] - [ 0.0011387800000000, 0.0004551100000000, -0.0006066200000000 ] - [ -0.0014908100000000, 0.0005707400000000, -0.0006905800000000 ] - [ 0.0008267300000000, -0.0025058300000000, 0.0002530300000000 ] - [ -0.0001627200000000, -0.0012421300000000, 0.0002652600000000 ] - [ 0.0006477500000000, -0.0029764900000000, 0.0016509500000000 ] - [ -0.0005550700000000, -0.0003881000000000, -0.0000927000000000 ] - [ -0.0011382200000000, -0.0006480100000000, 0.0009801100000000 ] - [ 0.0000074000000000, -0.0004426400000000, 0.0008374100000000 ] - [ 0.0027138600000000, -0.0054084800000000, 0.0018270000000000 ] - [ 0.0000004200000000, -0.0003873100000000, 0.0006127800000000 ] - [ -0.0053353100000000, 0.0005092100000000, 0.0030723300000000 ] - [ 0.0017766600000000, 0.0017269100000000, -0.0000910400000000 ] - [ -0.0054857700000000, 0.0008928000000000, -0.0073984100000000 ] - [ 0.0003905000000000, 0.0007188200000000, 0.0005151900000000 ] - [ 0.0054857700000000, 0.0008928000000000, 0.0073984100000000 ] - [ -0.0003905000000000, 0.0007188200000000, -0.0005151900000000 ] - [ 0.0053353100000000, 0.0005092100000000, -0.0030723300000000 ] - [ -0.0017766600000000, 0.0017269100000000, 0.0000910400000000 ] - [ -0.0031981600000000, -0.0099750900000000, -0.0088078700000000 ] - [ 0.0002290700000000, 0.0002857800000000, 0.0005945000000000 ] - [ -0.0039711200000000, -0.0017910300000000, 0.0023178200000000 ] - [ 0.0008980600000000, 0.0003676500000000, 0.0014611100000000 ] - [ 0.0039711200000000, -0.0017910300000000, -0.0023178200000000 ] - [ -0.0008980600000000, 0.0003676500000000, -0.0014611100000000 ] - [ 0.0031981600000000, -0.0099750900000000, 0.0088078700000000 ] - [ -0.0002290700000000, 0.0002857800000000, -0.0005945000000000 ] - [ 0.0000000000000000, -0.0141125900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001515400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0016856000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000144900000000, 0.0000000000000000 ] - [ 0.0040482800000000, 0.0029151500000000, -0.0018237700000000 ] - [ -0.0040482800000000, 0.0029151500000000, 0.0018237700000000 ] - [ 0.0003168600000000, 0.0025237300000000, 0.0000370000000000 ] - [ -0.0003168600000000, 0.0025237300000000, -0.0000370000000000 ] - [ 0.0000000000000000, 0.0464501600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002945200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006552800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002285900000000, 0.0000000000000000 ] - [ -0.0001059200000000, -0.0013923300000000, -0.0000939100000000 ] - [ 0.0001059200000000, -0.0013923300000000, 0.0000939100000000 ] - [ -0.0001543200000000, -0.0012525500000000, 0.0000060400000000 ] - [ 0.0001543200000000, -0.0012525500000000, -0.0000060400000000 ]- atom: 81 displacement: [ -0.0024364337725879, 0.0000000000000000, 0.0096986488992948 ] forces: - [ 0.0005681400000000, 0.0010270600000000, 0.0008417600000000 ] - [ -0.0001729100000000, -0.0000019400000000, -0.0000995100000000 ] - [ 0.0004100500000000, -0.0009214400000000, -0.0027474300000000 ] - [ 0.0002415600000000, -0.0002114900000000, -0.0010521400000000 ] - [ -0.0001869700000000, -0.0019421900000000, 0.0042098800000000 ] - [ 0.0000572100000000, -0.0001243800000000, 0.0000959300000000 ] - [ 0.0006043200000000, -0.0011283100000000, -0.0017842400000000 ] - [ -0.0005190400000000, -0.0000612300000000, -0.0003082300000000 ] - [ 0.0012447700000000, -0.0012780800000000, -0.0012599000000000 ] - [ 0.0001993900000000, -0.0001499900000000, -0.0002092700000000 ] - [ 0.0001555500000000, 0.0004100700000000, 0.0011474800000000 ] - [ 0.0005473800000000, 0.0000797300000000, 0.0002234800000000 ] - [ 0.0019068600000000, -0.0040914800000000, -0.0029856700000000 ] - [ -0.0002080000000000, -0.0004248200000000, -0.0000079700000000 ] - [ 0.0019002200000000, 0.0031160200000000, -0.0029701000000000 ] - [ -0.0002133200000000, -0.0005023100000000, -0.0000075400000000 ] - [ 0.0007715500000000, 0.0008753300000000, -0.0017359900000000 ] - [ -0.0003635700000000, -0.0002045700000000, -0.0002856400000000 ] - [ -0.0001064100000000, 0.0014725300000000, 0.0040724600000000 ] - [ 0.0002193400000000, -0.0001379900000000, 0.0001311200000000 ] - [ -0.0007704000000000, -0.0004742300000000, 0.0010017700000000 ] - [ -0.0003675600000000, -0.0001481700000000, 0.0000721700000000 ] - [ 0.0003211000000000, 0.0012094600000000, -0.0014122900000000 ] - [ -0.0007181200000000, 0.0000815100000000, -0.0003624100000000 ] - [ 0.0000962700000000, 0.0007046900000000, -0.0015035100000000 ] - [ -0.0000647800000000, -0.0000077500000000, 0.0001775200000000 ] - [ 0.0002649100000000, -0.0012541800000000, 0.0020752100000000 ] - [ -0.0004787400000000, -0.0002088600000000, 0.0011212000000000 ] - [ -0.0019331700000000, 0.0003888100000000, 0.0032264700000000 ] - [ 0.0006284100000000, -0.0002739200000000, -0.0004328400000000 ] - [ 0.0015735700000000, -0.0003892400000000, -0.0022407800000000 ] - [ -0.0002898700000000, -0.0000912900000000, -0.0008175500000000 ] - [ 0.0009218800000000, -0.0003923400000000, 0.0009471000000000 ] - [ -0.0007894800000000, -0.0003020800000000, 0.0000264400000000 ] - [ -0.0010889500000000, -0.0000966200000000, -0.0008527600000000 ] - [ 0.0000662000000000, -0.0001191300000000, -0.0004131700000000 ] - [ -0.0007448500000000, -0.0007698700000000, -0.0021905100000000 ] - [ 0.0005293200000000, -0.0002384700000000, -0.0006418500000000 ] - [ 0.0042829800000000, -0.0008759400000000, -0.0000803400000000 ] - [ 0.0001986600000000, 0.0001446000000000, 0.0008619900000000 ] - [ 0.0013171800000000, 0.0001193500000000, -0.0006383900000000 ] - [ -0.0027879300000000, -0.0001331600000000, 0.0000291700000000 ] - [ -0.0028016400000000, -0.0007911000000000, 0.0000288200000000 ] - [ 0.0013137600000000, -0.0010586300000000, -0.0006374200000000 ] - [ -0.0009379100000000, -0.0001693800000000, -0.0008096200000000 ] - [ 0.0002257500000000, -0.0001467200000000, -0.0003856400000000 ] - [ 0.0010778100000000, 0.0001268300000000, 0.0009729700000000 ] - [ -0.0006453400000000, 0.0000412300000000, 0.0000462400000000 ] - [ 0.0033893700000000, 0.0008364800000000, -0.0002237800000000 ] - [ -0.0007113900000000, -0.0002204700000000, 0.0007120500000000 ] - [ -0.0016533400000000, 0.0007119700000000, -0.0023446900000000 ] - [ -0.0003910800000000, 0.0001809800000000, -0.0007990600000000 ] - [ 0.0012731500000000, 0.0001662500000000, -0.0010112600000000 ] - [ -0.0005975500000000, -0.0001211400000000, 0.0004055400000000 ] - [ -0.0022103900000000, -0.0006137200000000, 0.0044464600000000 ] - [ 0.0003184000000000, 0.0000610100000000, 0.0007903400000000 ] - [ -0.0047321200000000, -0.0056265800000000, 0.0032106600000000 ] - [ 0.0016574600000000, 0.0011350800000000, -0.0004300800000000 ] - [ 0.0045743600000000, 0.0036431000000000, 0.0079811700000000 ] - [ -0.0012404800000000, 0.0001653400000000, 0.0012719700000000 ] - [ 0.0048933400000000, -0.0028115700000000, 0.0070326700000000 ] - [ -0.0009357000000000, 0.0007177800000000, 0.0003351000000000 ] - [ -0.0043917400000000, 0.0064640700000000, 0.0022740300000000 ] - [ 0.0019753500000000, -0.0002465800000000, -0.0013683500000000 ] - [ 0.0060019400000000, 0.0073581100000000, 0.0026620300000000 ] - [ -0.0004715400000000, 0.0006240400000000, 0.0006818500000000 ] - [ -0.0059042900000000, -0.0019090200000000, 0.0027679300000000 ] - [ 0.0005860000000000, 0.0004773600000000, 0.0006391800000000 ] - [ -0.0056317900000000, 0.0028137400000000, 0.0018294500000000 ] - [ 0.0008841700000000, 0.0004104200000000, -0.0003060700000000 ] - [ 0.0062183600000000, -0.0064545300000000, 0.0018011300000000 ] - [ -0.0001477100000000, 0.0002633000000000, -0.0002567100000000 ] - [ -0.0004945300000000, 0.0006290700000000, -0.0088372600000000 ] - [ 0.0001956300000000, 0.0006125600000000, -0.0006827300000000 ] - [ -0.0009057900000000, 0.0006127300000000, 0.0039695800000000 ] - [ 0.0002277800000000, 0.0006102500000000, 0.0008472600000000 ] - [ -0.0001559700000000, 0.0023476800000000, -0.0041811200000000 ] - [ -0.0001796900000000, -0.0011163800000000, -0.0041466100000000 ] - [ 0.0000834800000000, 0.0000441500000000, 0.0025412100000000 ] - [ 0.0000942700000000, 0.0011848900000000, 0.0025348800000000 ] - [ -0.0069710500000000, -0.0002077100000000, -0.0185072500000000 ] - [ -0.0000797000000000, -0.0004883900000000, -0.0002483400000000 ] - [ -0.0003143400000000, -0.0004890800000000, 0.0020396200000000 ] - [ 0.0001480700000000, -0.0004873900000000, 0.0002765900000000 ] - [ -0.0000920600000000, -0.0005532900000000, -0.0007449600000000 ] - [ -0.0000921900000000, -0.0004241400000000, -0.0007405200000000 ] - [ 0.0001637800000000, -0.0004442900000000, 0.0006720700000000 ] - [ 0.0001643500000000, -0.0005320600000000, 0.0006695400000000 ]