# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc64e8a1-c363-4ad0-a480-4aefefcfdb0b/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 Na6Si2Se7 / C2/c (15) / materials id 16961](https://mdr.nims.go.jp/datasets/bf13d321-791d-420c-8927-d498ffd529d4) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"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, 1 ]primitive_cell: lattice: - [ 4.643894600000000, -5.389962155000000, 0.007854180000000 ] # a - [ 4.643894600000000, 5.389962155000000, 0.007854180000000 ] # b - [ -3.942112750000000, 0.000000000000000, 15.198459840000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.583698140000000, 0.416301860000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.416301860000000, 0.583698140000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.267813250000000, 0.976889190000000, 0.574516750000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.023110810000000, 0.732186750000000, 0.925483250000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.732186750000000, 0.023110810000000, 0.425483250000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.976889190000000, 0.267813250000000, 0.074516750000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.507675970000000, 0.947021450000000, 0.858798270000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.052978550000000, 0.492324030000000, 0.641201730000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.492324030000000, 0.052978550000000, 0.141201730000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.947021450000000, 0.507675970000000, 0.358798270000000 ] mass: 22.989769 - symbol: Si # 13 coordinates: [ 0.763221960000000, 0.923155720000000, 0.639583270000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.076844280000000, 0.236778040000000, 0.860416730000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.923155720000000, 0.763221960000000, 0.139583270000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.236778040000000, 0.076844280000000, 0.360416730000000 ] mass: 28.085500 - symbol: Se # 17 coordinates: [ 0.037288500000000, 0.962711500000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.962711500000000, 0.037288500000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.692882890000000, 0.203402590000000, 0.604316150000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.796597410000000, 0.307117110000000, 0.895683850000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.307117110000000, 0.796597410000000, 0.395683850000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.203402590000000, 0.692882890000000, 0.104316150000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.872531050000000, 0.740121050000000, 0.531176120000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.259878950000000, 0.127468950000000, 0.968823880000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.127468950000000, 0.259878950000000, 0.468823880000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.740121050000000, 0.872531050000000, 0.031176120000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.504914740000000, 0.753457260000000, 0.678884250000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.246542740000000, 0.495085260000000, 0.821115750000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.495085260000000, 0.246542740000000, 0.321115750000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.753457260000000, 0.504914740000000, 0.178884250000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.107621037763461, -0.092765029813090, 0.027914293264045 ] # a* - [ 0.107621037763461, 0.092765029813090, 0.027914293264045 ] # b* - [ -0.000111231665745, 0.000000000000000, 0.065767289761925 ] # c*unit_cell: lattice: - [ 9.287789200000001, 0.000000000000000, 0.015708360000000 ] # a - [ 0.000000000000000, 10.779924310000000, 0.000000000000000 ] # b - [ -3.942112750000000, 0.000000000000000, 15.198459840000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.916301860000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.083698140000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.622351220000000, 0.354537970000000, 0.574516750000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.377648780000000, 0.354537970000000, 0.925483250000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.377648780000000, 0.645462030000000, 0.425483250000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.622351220000000, 0.645462030000000, 0.074516750000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.727348710000000, 0.219672740000000, 0.858798270000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.272651290000000, 0.219672740000000, 0.641201730000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.272651290000000, 0.780327260000000, 0.141201730000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.727348710000000, 0.780327260000000, 0.358798270000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.416301860000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.583698140000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.122351220000000, 0.854537970000000, 0.574516750000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.877648780000000, 0.854537970000000, 0.925483250000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.877648780000000, 0.145462030000000, 0.425483250000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 20 coordinates: [ 0.122351220000000, 0.145462030000000, 0.074516750000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 21 coordinates: [ 0.227348710000000, 0.719672740000000, 0.858798270000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.772651290000000, 0.719672740000000, 0.641201730000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 23 coordinates: [ 0.772651290000000, 0.280327260000000, 0.141201730000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 24 coordinates: [ 0.227348710000000, 0.280327260000000, 0.358798270000000 ] mass: 22.989769 reduced_to: 12 - symbol: Si # 25 coordinates: [ 0.843188840000000, 0.079966880000000, 0.639583270000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.156811160000000, 0.079966880000000, 0.860416730000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.843188840000000, 0.920033120000000, 0.139583270000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.156811160000000, 0.920033120000000, 0.360416730000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.343188840000000, 0.579966880000000, 0.639583270000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 30 coordinates: [ 0.656811160000000, 0.579966880000000, 0.860416730000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 31 coordinates: [ 0.343188840000000, 0.420033120000000, 0.139583270000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 32 coordinates: [ 0.656811160000000, 0.420033120000000, 0.360416730000000 ] mass: 28.085500 reduced_to: 28 - symbol: Se # 33 coordinates: [ 0.500000000000000, 0.462711500000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.500000000000000, 0.537288500000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.448142740000000, 0.755259850000000, 0.604316150000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.551857260000000, 0.755259850000000, 0.895683850000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.551857260000000, 0.244740150000000, 0.395683850000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.448142740000000, 0.244740150000000, 0.104316150000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.806326050000000, 0.933795000000000, 0.531176120000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.193673950000000, 0.933795000000000, 0.968823880000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.193673950000000, 0.066205000000000, 0.468823880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.806326050000000, 0.066205000000000, 0.031176120000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.629186000000000, 0.124271260000000, 0.678884250000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.370814000000000, 0.124271260000000, 0.821115750000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.370814000000000, 0.875728740000000, 0.321115750000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.629186000000000, 0.875728740000000, 0.178884250000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.000000000000000, 0.962711500000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 48 coordinates: [ 0.000000000000000, 0.037288500000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 49 coordinates: [ 0.948142740000000, 0.255259850000000, 0.604316150000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 50 coordinates: [ 0.051857260000000, 0.255259850000000, 0.895683850000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 51 coordinates: [ 0.051857260000000, 0.744740150000000, 0.395683850000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 52 coordinates: [ 0.948142740000000, 0.744740150000000, 0.104316150000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 53 coordinates: [ 0.306326050000000, 0.433795000000000, 0.531176120000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 54 coordinates: [ 0.693673950000000, 0.433795000000000, 0.968823880000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 55 coordinates: [ 0.693673950000000, 0.566205000000000, 0.468823880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 56 coordinates: [ 0.306326050000000, 0.566205000000000, 0.031176120000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 57 coordinates: [ 0.129186000000000, 0.624271260000000, 0.678884250000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 58 coordinates: [ 0.870814000000000, 0.624271260000000, 0.821115750000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 59 coordinates: [ 0.870814000000000, 0.375728740000000, 0.321115750000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 60 coordinates: [ 0.129186000000000, 0.375728740000000, 0.178884250000000 ] mass: 78.960000 reduced_to: 46supercell: lattice: - [ 18.575578400000001, 0.000000000000000, 0.031416720000000 ] # a - [ 0.000000000000000, 10.779924310000000, 0.000000000000000 ] # b - [ -3.942112750000000, 0.000000000000000, 15.198459840000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.916301860000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.916301860000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.083698140000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.083698140000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.311175610000000, 0.354537970000000, 0.574516750000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.811175610000000, 0.354537970000000, 0.574516750000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.188824390000000, 0.354537970000000, 0.925483250000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.688824390000000, 0.354537970000000, 0.925483250000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.188824390000000, 0.645462030000000, 0.425483250000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.688824390000000, 0.645462030000000, 0.425483250000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.311175610000000, 0.645462030000000, 0.074516750000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.811175610000000, 0.645462030000000, 0.074516750000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.363674355000000, 0.219672740000000, 0.858798270000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.863674355000000, 0.219672740000000, 0.858798270000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.136325645000000, 0.219672740000000, 0.641201730000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.636325645000000, 0.219672740000000, 0.641201730000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.136325645000000, 0.780327260000000, 0.141201730000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.636325645000000, 0.780327260000000, 0.141201730000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.363674355000000, 0.780327260000000, 0.358798270000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.863674355000000, 0.780327260000000, 0.358798270000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.416301860000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.416301860000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.583698140000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.583698140000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 33 coordinates: [ 0.061175610000000, 0.854537970000000, 0.574516750000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 34 coordinates: [ 0.561175610000000, 0.854537970000000, 0.574516750000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 35 coordinates: [ 0.438824390000000, 0.854537970000000, 0.925483250000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 36 coordinates: [ 0.938824390000000, 0.854537970000000, 0.925483250000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 37 coordinates: [ 0.438824390000000, 0.145462030000000, 0.425483250000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 38 coordinates: [ 0.938824390000000, 0.145462030000000, 0.425483250000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 39 coordinates: [ 0.061175610000000, 0.145462030000000, 0.074516750000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 40 coordinates: [ 0.561175610000000, 0.145462030000000, 0.074516750000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 41 coordinates: [ 0.113674355000000, 0.719672740000000, 0.858798270000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 42 coordinates: [ 0.613674355000000, 0.719672740000000, 0.858798270000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 43 coordinates: [ 0.386325645000000, 0.719672740000000, 0.641201730000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 44 coordinates: [ 0.886325645000000, 0.719672740000000, 0.641201730000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 45 coordinates: [ 0.386325645000000, 0.280327260000000, 0.141201730000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 46 coordinates: [ 0.886325645000000, 0.280327260000000, 0.141201730000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 47 coordinates: [ 0.113674355000000, 0.280327260000000, 0.358798270000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 48 coordinates: [ 0.613674355000000, 0.280327260000000, 0.358798270000000 ] mass: 22.989769 reduced_to: 23 - symbol: Si # 49 coordinates: [ 0.421594420000000, 0.079966880000000, 0.639583270000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.921594420000000, 0.079966880000000, 0.639583270000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.078405580000000, 0.079966880000000, 0.860416730000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 52 coordinates: [ 0.578405580000000, 0.079966880000000, 0.860416730000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 53 coordinates: [ 0.421594420000000, 0.920033120000000, 0.139583270000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.921594420000000, 0.920033120000000, 0.139583270000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.078405580000000, 0.920033120000000, 0.360416730000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.578405580000000, 0.920033120000000, 0.360416730000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 57 coordinates: [ 0.171594420000000, 0.579966880000000, 0.639583270000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 58 coordinates: [ 0.671594420000000, 0.579966880000000, 0.639583270000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 59 coordinates: [ 0.328405580000000, 0.579966880000000, 0.860416730000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 60 coordinates: [ 0.828405580000000, 0.579966880000000, 0.860416730000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 61 coordinates: [ 0.171594420000000, 0.420033120000000, 0.139583270000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 62 coordinates: [ 0.671594420000000, 0.420033120000000, 0.139583270000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 63 coordinates: [ 0.328405580000000, 0.420033120000000, 0.360416730000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 64 coordinates: [ 0.828405580000000, 0.420033120000000, 0.360416730000000 ] mass: 28.085500 reduced_to: 55 - symbol: Se # 65 coordinates: [ 0.250000000000000, 0.462711500000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.750000000000000, 0.462711500000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.250000000000000, 0.537288500000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.750000000000000, 0.537288500000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.224071370000000, 0.755259850000000, 0.604316150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.724071370000000, 0.755259850000000, 0.604316150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.275928630000000, 0.755259850000000, 0.895683850000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 72 coordinates: [ 0.775928630000000, 0.755259850000000, 0.895683850000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 73 coordinates: [ 0.275928630000000, 0.244740150000000, 0.395683850000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.775928630000000, 0.244740150000000, 0.395683850000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.224071370000000, 0.244740150000000, 0.104316150000000 ] mass: 78.960000 reduced_to: 75 - symbol: Se # 76 coordinates: [ 0.724071370000000, 0.244740150000000, 0.104316150000000 ] mass: 78.960000 reduced_to: 75 - symbol: Se # 77 coordinates: [ 0.403163025000000, 0.933795000000000, 0.531176120000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.903163025000000, 0.933795000000000, 0.531176120000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.096836975000000, 0.933795000000000, 0.968823880000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.596836975000000, 0.933795000000000, 0.968823880000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.096836975000000, 0.066205000000000, 0.468823880000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.596836975000000, 0.066205000000000, 0.468823880000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.403163025000000, 0.066205000000000, 0.031176120000000 ] mass: 78.960000 reduced_to: 83 - symbol: Se # 84 coordinates: [ 0.903163025000000, 0.066205000000000, 0.031176120000000 ] mass: 78.960000 reduced_to: 83 - symbol: Se # 85 coordinates: [ 0.314593000000000, 0.124271260000000, 0.678884250000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.814593000000000, 0.124271260000000, 0.678884250000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.185407000000000, 0.124271260000000, 0.821115750000000 ] mass: 78.960000 reduced_to: 87 - symbol: Se # 88 coordinates: [ 0.685407000000000, 0.124271260000000, 0.821115750000000 ] mass: 78.960000 reduced_to: 87 - symbol: Se # 89 coordinates: [ 0.185407000000000, 0.875728740000000, 0.321115750000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.685407000000000, 0.875728740000000, 0.321115750000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.314593000000000, 0.875728740000000, 0.178884250000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.814593000000000, 0.875728740000000, 0.178884250000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.000000000000000, 0.962711500000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 94 coordinates: [ 0.500000000000000, 0.962711500000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 95 coordinates: [ 0.000000000000000, 0.037288500000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 96 coordinates: [ 0.500000000000000, 0.037288500000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 97 coordinates: [ 0.474071370000000, 0.255259850000000, 0.604316150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 98 coordinates: [ 0.974071370000000, 0.255259850000000, 0.604316150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 99 coordinates: [ 0.025928630000000, 0.255259850000000, 0.895683850000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 100 coordinates: [ 0.525928630000000, 0.255259850000000, 0.895683850000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 101 coordinates: [ 0.025928630000000, 0.744740150000000, 0.395683850000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 102 coordinates: [ 0.525928630000000, 0.744740150000000, 0.395683850000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 103 coordinates: [ 0.474071370000000, 0.744740150000000, 0.104316150000000 ] mass: 78.960000 reduced_to: 75 - symbol: Se # 104 coordinates: [ 0.974071370000000, 0.744740150000000, 0.104316150000000 ] mass: 78.960000 reduced_to: 75 - symbol: Se # 105 coordinates: [ 0.153163025000000, 0.433795000000000, 0.531176120000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 106 coordinates: [ 0.653163025000000, 0.433795000000000, 0.531176120000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 107 coordinates: [ 0.346836975000000, 0.433795000000000, 0.968823880000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 108 coordinates: [ 0.846836975000000, 0.433795000000000, 0.968823880000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 109 coordinates: [ 0.346836975000000, 0.566205000000000, 0.468823880000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 110 coordinates: [ 0.846836975000000, 0.566205000000000, 0.468823880000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 111 coordinates: [ 0.153163025000000, 0.566205000000000, 0.031176120000000 ] mass: 78.960000 reduced_to: 83 - symbol: Se # 112 coordinates: [ 0.653163025000000, 0.566205000000000, 0.031176120000000 ] mass: 78.960000 reduced_to: 83 - symbol: Se # 113 coordinates: [ 0.064593000000000, 0.624271260000000, 0.678884250000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 114 coordinates: [ 0.564593000000000, 0.624271260000000, 0.678884250000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 115 coordinates: [ 0.435407000000000, 0.624271260000000, 0.821115750000000 ] mass: 78.960000 reduced_to: 87 - symbol: Se # 116 coordinates: [ 0.935407000000000, 0.624271260000000, 0.821115750000000 ] mass: 78.960000 reduced_to: 87 - symbol: Se # 117 coordinates: [ 0.435407000000000, 0.375728740000000, 0.321115750000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 118 coordinates: [ 0.935407000000000, 0.375728740000000, 0.321115750000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 119 coordinates: [ 0.064593000000000, 0.375728740000000, 0.178884250000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 120 coordinates: [ 0.564593000000000, 0.375728740000000, 0.178884250000000 ] mass: 78.960000 reduced_to: 91displacements:- atom: 1 displacement: [ 0.0099999856976940, 0.0000000000000000, 0.0000169128919651 ] forces: - [ -0.0094688100000000, 0.0000835600000000, 0.0046470800000000 ] - [ 0.0002203600000000, 0.0002254400000000, -0.0000141100000000 ] - [ -0.0000740200000000, -0.0002255000000000, -0.0001033000000000 ] - [ 0.0000565700000000, -0.0002255500000000, 0.0000405200000000 ] - [ -0.0003951200000000, -0.0001528400000000, -0.0005990400000000 ] - [ 0.0001495100000000, 0.0000275200000000, 0.0000801100000000 ] - [ -0.0003922500000000, 0.0001524000000000, -0.0006021700000000 ] - [ 0.0001499100000000, -0.0000272700000000, 0.0000806100000000 ] - [ 0.0000191800000000, 0.0003536700000000, -0.0002250900000000 ] - [ 0.0002365200000000, -0.0002101900000000, 0.0001133300000000 ] - [ -0.0002045700000000, -0.0006114500000000, -0.0003419000000000 ] - [ 0.0000136500000000, -0.0000490600000000, 0.0000015900000000 ] - [ -0.0000879300000000, 0.0001520800000000, -0.0000397800000000 ] - [ -0.0000369800000000, 0.0001219100000000, -0.0000452300000000 ] - [ 0.0001360500000000, 0.0001059900000000, 0.0000732400000000 ] - [ 0.0001851600000000, 0.0001395100000000, 0.0000652800000000 ] - [ -0.0006185300000000, 0.0006227500000000, 0.0005544200000000 ] - [ 0.0000556300000000, -0.0001133200000000, -0.0000477900000000 ] - [ -0.0001691100000000, -0.0007979500000000, 0.0006128200000000 ] - [ 0.0005086500000000, -0.0000585700000000, 0.0000057900000000 ] - [ 0.0001615200000000, 0.0001908700000000, -0.0001328800000000 ] - [ 0.0002650500000000, 0.0000435700000000, 0.0001039900000000 ] - [ -0.0002850700000000, -0.0000141800000000, -0.0001885700000000 ] - [ -0.0001856400000000, 0.0001317100000000, 0.0000501700000000 ] - [ 0.0001268100000000, 0.0001192400000000, 0.0000007500000000 ] - [ 0.0001265500000000, 0.0003319300000000, -0.0000004000000000 ] - [ 0.0000002400000000, -0.0002125700000000, -0.0000164000000000 ] - [ -0.0000000200000000, -0.0002391700000000, -0.0000166700000000 ] - [ -0.0000412100000000, -0.0000107800000000, 0.0001706300000000 ] - [ 0.0000374100000000, 0.0000779100000000, -0.0000873800000000 ] - [ 0.0000378300000000, -0.0000780200000000, -0.0000871200000000 ] - [ -0.0000422100000000, 0.0000111500000000, 0.0001717000000000 ] - [ 0.0008507000000000, 0.0003776100000000, 0.0015022300000000 ] - [ 0.0003280000000000, -0.0002451600000000, -0.0000467400000000 ] - [ 0.0006308200000000, -0.0006401200000000, 0.0014018400000000 ] - [ 0.0001055300000000, -0.0000166000000000, -0.0001557400000000 ] - [ -0.0000514100000000, 0.0002196500000000, -0.0002391400000000 ] - [ -0.0001016200000000, 0.0000984700000000, 0.0000432000000000 ] - [ 0.0001708200000000, 0.0000432700000000, -0.0001286700000000 ] - [ 0.0001215500000000, 0.0001604500000000, 0.0001582600000000 ] - [ 0.0004364600000000, 0.0009704500000000, -0.0008833900000000 ] - [ -0.0000506200000000, -0.0001985000000000, 0.0000498900000000 ] - [ 0.0008856600000000, -0.0011601800000000, -0.0008351000000000 ] - [ 0.0003999700000000, 0.0000217800000000, 0.0001034000000000 ] - [ 0.0001430200000000, 0.0001315200000000, 0.0000064800000000 ] - [ 0.0002866900000000, 0.0000672600000000, 0.0000158300000000 ] - [ -0.0003161400000000, 0.0000375700000000, -0.0000389100000000 ] - [ -0.0001748200000000, 0.0001006600000000, -0.0000323400000000 ] - [ 0.0026340800000000, 0.0002199600000000, -0.0000227000000000 ] - [ 0.0011941000000000, -0.0004105700000000, 0.0016213700000000 ] - [ 0.0013651300000000, -0.0001804600000000, -0.0016777600000000 ] - [ -0.0000847000000000, 0.0004334100000000, -0.0000331000000000 ] - [ 0.0005397200000000, -0.0002972900000000, 0.0009673500000000 ] - [ 0.0007894100000000, 0.0000507600000000, 0.0007464800000000 ] - [ -0.0007398800000000, 0.0002778700000000, -0.0006935900000000 ] - [ -0.0004911700000000, -0.0000692300000000, -0.0009155000000000 ] - [ 0.0000141100000000, 0.0002065800000000, 0.0016050100000000 ] - [ 0.0009710400000000, -0.0000083900000000, 0.0008551800000000 ] - [ -0.0012849800000000, -0.0001782800000000, -0.0000514100000000 ] - [ -0.0003091200000000, 0.0000269600000000, -0.0008056400000000 ] - [ 0.0007047200000000, -0.0002296400000000, 0.0006911800000000 ] - [ 0.0007038300000000, 0.0000088000000000, 0.0009558600000000 ] - [ -0.0005753400000000, 0.0002118700000000, -0.0009699600000000 ] - [ -0.0005754200000000, -0.0000271400000000, -0.0007062600000000 ] - [ 0.0003102500000000, 0.0009915700000000, 0.0001029200000000 ] - [ -0.0001760200000000, 0.0009930300000000, -0.0001025800000000 ] - [ 0.0000799700000000, -0.0009926600000000, 0.0001693000000000 ] - [ -0.0000810500000000, -0.0009926100000000, -0.0001088600000000 ] - [ 0.0009672900000000, -0.0003280300000000, -0.0009100500000000 ] - [ 0.0001388800000000, -0.0000942000000000, 0.0001088400000000 ] - [ 0.0003446700000000, 0.0002918500000000, -0.0011775600000000 ] - [ -0.0004965300000000, 0.0000233700000000, -0.0001080700000000 ] - [ -0.0002975100000000, -0.0001199400000000, 0.0001158300000000 ] - [ -0.0003999700000000, 0.0000521700000000, -0.0001796500000000 ] - [ 0.0003372800000000, 0.0001918000000000, 0.0003328800000000 ] - [ 0.0002354800000000, 0.0000196400000000, 0.0000366600000000 ] - [ -0.0007346000000000, -0.0001029700000000, 0.0005133500000000 ] - [ -0.0005814700000000, -0.0003740400000000, -0.0003778500000000 ] - [ 0.0000704500000000, -0.0005236300000000, 0.0006264900000000 ] - [ 0.0002232800000000, -0.0002494400000000, -0.0002634200000000 ] - [ 0.0005630700000000, 0.0002905800000000, -0.0003198400000000 ] - [ 0.0002653300000000, 0.0003146100000000, 0.0001029600000000 ] - [ -0.0002408400000000, 0.0003343400000000, -0.0004367100000000 ] - [ -0.0005398400000000, 0.0003099100000000, -0.0000139000000000 ] - [ 0.0026184900000000, 0.0035037300000000, -0.0019676500000000 ] - [ -0.0005213700000000, -0.0003200200000000, -0.0004960000000000 ] - [ 0.0025663700000000, -0.0043888500000000, -0.0012030900000000 ] - [ -0.0005396700000000, -0.0006609100000000, 0.0002176300000000 ] - [ 0.0001859200000000, 0.0004528300000000, 0.0003705200000000 ] - [ -0.0001867900000000, 0.0005170300000000, 0.0003718400000000 ] - [ 0.0002024600000000, 0.0005279800000000, -0.0003438200000000 ] - [ -0.0001711900000000, 0.0004631900000000, -0.0003434200000000 ] - [ -0.0008398500000000, 0.0012720100000000, -0.0002469000000000 ] - [ -0.0008453900000000, 0.0007078600000000, -0.0002463000000000 ] - [ -0.0000395400000000, -0.0010752700000000, -0.0000301600000000 ] - [ -0.0000393400000000, -0.0009095100000000, -0.0000297600000000 ] - [ -0.0001560700000000, -0.0003257200000000, 0.0003048000000000 ] - [ 0.0001301900000000, 0.0000796500000000, -0.0000892400000000 ] - [ -0.0007997900000000, 0.0002545200000000, 0.0000891500000000 ] - [ -0.0005043600000000, -0.0001526800000000, -0.0003064000000000 ] - [ -0.0002151300000000, 0.0000010200000000, -0.0001103400000000 ] - [ -0.0004336000000000, 0.0000752200000000, -0.0000444200000000 ] - [ 0.0004215100000000, 0.0000712900000000, 0.0001068800000000 ] - [ 0.0002015000000000, -0.0000029500000000, 0.0001718800000000 ] - [ -0.0001248000000000, -0.0002452000000000, -0.0001256600000000 ] - [ -0.0005612200000000, -0.0003240200000000, -0.0000667300000000 ] - [ 0.0006843600000000, -0.0003833700000000, -0.0000085300000000 ] - [ 0.0002434600000000, -0.0002993500000000, 0.0000489500000000 ] - [ 0.0004577000000000, 0.0002274000000000, 0.0001610300000000 ] - [ 0.0003238900000000, 0.0002987500000000, -0.0000745600000000 ] - [ -0.0003477800000000, 0.0003970400000000, 0.0000454900000000 ] - [ -0.0004812900000000, 0.0003259800000000, -0.0001912300000000 ] - [ 0.0001920600000000, -0.0011408100000000, -0.0008068600000000 ] - [ -0.0002702100000000, -0.0004401900000000, -0.0003111600000000 ] - [ 0.0001790700000000, 0.0001683400000000, -0.0000951100000000 ] - [ -0.0002865300000000, -0.0005386900000000, 0.0004036600000000 ] - [ 0.0000410300000000, 0.0004260200000000, 0.0004106600000000 ] - [ -0.0000754000000000, 0.0005097300000000, 0.0003160300000000 ] - [ 0.0000561800000000, 0.0005539700000000, -0.0003043900000000 ] - [ -0.0000582500000000, 0.0004704900000000, -0.0003993800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0298091100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001906600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002981200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002136000000000, 0.0000000000000000 ] - [ -0.0001612800000000, -0.0006444900000000, -0.0005289500000000 ] - [ 0.0000086700000000, -0.0000105000000000, -0.0000269200000000 ] - [ 0.0001612800000000, -0.0006444900000000, 0.0005289500000000 ] - [ -0.0000086700000000, -0.0000105000000000, 0.0000269200000000 ] - [ -0.0001156600000000, 0.0004998300000000, -0.0000686000000000 ] - [ 0.0001228500000000, -0.0000854200000000, 0.0000277300000000 ] - [ 0.0001156600000000, 0.0004998300000000, 0.0000686000000000 ] - [ -0.0001228500000000, -0.0000854200000000, -0.0000277300000000 ] - [ -0.0001842800000000, 0.0003052400000000, 0.0004442100000000 ] - [ -0.0000774700000000, 0.0001295900000000, -0.0000727900000000 ] - [ 0.0001842800000000, 0.0003052400000000, -0.0004442100000000 ] - [ 0.0000774700000000, 0.0001295900000000, 0.0000727900000000 ] - [ 0.0002885600000000, 0.0011538500000000, 0.0007508200000000 ] - [ -0.0003625100000000, -0.0001070100000000, -0.0000523300000000 ] - [ -0.0002885600000000, 0.0011538500000000, -0.0007508200000000 ] - [ 0.0003625100000000, -0.0001070100000000, 0.0000523300000000 ] - [ 0.0002872900000000, 0.0000189600000000, 0.0001299400000000 ] - [ 0.0001552300000000, 0.0000462500000000, 0.0000308700000000 ] - [ -0.0002872900000000, 0.0000189600000000, -0.0001299400000000 ] - [ -0.0001552300000000, 0.0000462500000000, -0.0000308700000000 ] - [ 0.0001061300000000, 0.0005865200000000, -0.0002202800000000 ] - [ -0.0001061300000000, 0.0005865200000000, 0.0002202800000000 ] - [ 0.0000134400000000, -0.0002019400000000, 0.0000772600000000 ] - [ -0.0000134400000000, -0.0002019400000000, -0.0000772600000000 ] - [ 0.0001461700000000, 0.0001282000000000, 0.0001843100000000 ] - [ -0.0000340200000000, 0.0001368300000000, -0.0000814200000000 ] - [ 0.0000340200000000, 0.0001368300000000, 0.0000814200000000 ] - [ -0.0001461700000000, 0.0001282000000000, -0.0001843100000000 ] - [ 0.0006342000000000, -0.0007305100000000, 0.0002831400000000 ] - [ 0.0002004500000000, -0.0002022800000000, 0.0000334900000000 ] - [ -0.0006342000000000, -0.0007305100000000, -0.0002831400000000 ] - [ -0.0002004500000000, -0.0002022800000000, -0.0000334900000000 ] - [ -0.0000980600000000, 0.0001328600000000, -0.0002254600000000 ] - [ -0.0001011500000000, 0.0001522800000000, -0.0000870100000000 ] - [ 0.0000980600000000, 0.0001328600000000, 0.0002254600000000 ] - [ 0.0001011500000000, 0.0001522800000000, 0.0000870100000000 ] - [ 0.0008987700000000, 0.0000242500000000, -0.0006353800000000 ] - [ -0.0003765400000000, -0.0002352300000000, 0.0000070900000000 ] - [ -0.0008987700000000, 0.0000242500000000, 0.0006353800000000 ] - [ 0.0003765400000000, -0.0002352300000000, -0.0000070900000000 ] - [ 0.0002497900000000, 0.0001913600000000, -0.0000775500000000 ] - [ 0.0002182100000000, 0.0000989900000000, 0.0000750100000000 ] - [ -0.0002497900000000, 0.0001913600000000, 0.0000775500000000 ] - [ -0.0002182100000000, 0.0000989900000000, -0.0000750100000000 ] - [ 0.0036655100000000, -0.0015333500000000, 0.0001885900000000 ] - [ 0.0005270200000000, 0.0001901700000000, 0.0004459900000000 ] - [ -0.0036655100000000, -0.0015333500000000, -0.0001885900000000 ] - [ -0.0005270200000000, 0.0001901700000000, -0.0004459900000000 ] - [ 0.0005814500000000, -0.0006241200000000, 0.0008047100000000 ] - [ 0.0006257200000000, -0.0000869900000000, 0.0009663400000000 ] - [ -0.0005814500000000, -0.0006241200000000, -0.0008047100000000 ] - [ -0.0006257200000000, -0.0000869900000000, -0.0009663400000000 ] - [ 0.0016673600000000, 0.0029996000000000, 0.0010574600000000 ] - [ 0.0005207900000000, 0.0001228400000000, 0.0008860900000000 ] - [ -0.0016673600000000, 0.0029996000000000, -0.0010574600000000 ] - [ -0.0005207900000000, 0.0001228400000000, -0.0008860900000000 ] - [ 0.0005029100000000, 0.0003880400000000, 0.0006815500000000 ] - [ 0.0005991300000000, 0.0000936400000000, 0.0008346600000000 ] - [ -0.0005029100000000, 0.0003880400000000, -0.0006815500000000 ] - [ -0.0005991300000000, 0.0000936400000000, -0.0008346600000000 ] - [ 0.0000000000000000, 0.0001147300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009535600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011747200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010251000000000, 0.0000000000000000 ] - [ -0.0004260100000000, 0.0050856500000000, 0.0077711300000000 ] - [ 0.0003522800000000, -0.0000091200000000, 0.0000992800000000 ] - [ 0.0004260100000000, 0.0050856500000000, -0.0077711300000000 ] - [ -0.0003522800000000, -0.0000091200000000, -0.0000992800000000 ] - [ -0.0003322500000000, -0.0001960700000000, 0.0000034100000000 ] - [ -0.0003405800000000, -0.0000217700000000, -0.0000754500000000 ] - [ 0.0003322500000000, -0.0001960700000000, -0.0000034100000000 ] - [ 0.0003405800000000, -0.0000217700000000, 0.0000754500000000 ] - [ -0.0006854000000000, 0.0004492500000000, 0.0003614800000000 ] - [ -0.0004213700000000, -0.0002319400000000, 0.0001293600000000 ] - [ 0.0006854000000000, 0.0004492500000000, -0.0003614800000000 ] - [ 0.0004213700000000, -0.0002319400000000, -0.0001293600000000 ] - [ 0.0004200200000000, 0.0006792500000000, 0.0003515100000000 ] - [ 0.0003838300000000, 0.0003573000000000, 0.0001375100000000 ] - [ -0.0004200200000000, 0.0006792500000000, -0.0003515100000000 ] - [ -0.0003838300000000, 0.0003573000000000, -0.0001375100000000 ] - [ 0.0035129600000000, 0.0079807400000000, -0.0035081100000000 ] - [ 0.0000388700000000, -0.0005168800000000, -0.0002595600000000 ] - [ -0.0035129600000000, 0.0079807400000000, 0.0035081100000000 ] - [ -0.0000388700000000, -0.0005168800000000, 0.0002595600000000 ] - [ -0.0000073800000000, 0.0006603300000000, 0.0002004500000000 ] - [ -0.0000230600000000, 0.0005177500000000, 0.0004182200000000 ] - [ 0.0000073800000000, 0.0006603300000000, -0.0002004500000000 ] - [ 0.0000230600000000, 0.0005177500000000, -0.0004182200000000 ] - [ 0.0005281300000000, 0.0012968500000000, 0.0002667900000000 ] - [ -0.0005281300000000, 0.0012968500000000, -0.0002667900000000 ] - [ 0.0000064200000000, -0.0008495500000000, -0.0000138500000000 ] - [ -0.0000064200000000, -0.0008495500000000, 0.0000138500000000 ] - [ -0.0007505700000000, -0.0004899600000000, 0.0004277500000000 ] - [ 0.0003747000000000, -0.0002249100000000, 0.0003110000000000 ] - [ 0.0007505700000000, -0.0004899600000000, -0.0004277500000000 ] - [ -0.0003747000000000, -0.0002249100000000, -0.0003110000000000 ] - [ -0.0004833900000000, 0.0002221600000000, -0.0003741400000000 ] - [ -0.0003599600000000, 0.0001079000000000, -0.0000109600000000 ] - [ 0.0004833900000000, 0.0002221600000000, 0.0003741400000000 ] - [ 0.0003599600000000, 0.0001079000000000, 0.0000109600000000 ] - [ -0.0004518900000000, -0.0011287300000000, -0.0003691200000000 ] - [ -0.0004666500000000, -0.0004293100000000, -0.0000572600000000 ] - [ 0.0004518900000000, -0.0011287300000000, 0.0003691200000000 ] - [ 0.0004666500000000, -0.0004293100000000, 0.0000572600000000 ] - [ 0.0004892200000000, 0.0000655700000000, -0.0000854500000000 ] - [ 0.0003306300000000, 0.0002449300000000, 0.0000191500000000 ] - [ -0.0004892200000000, 0.0000655700000000, 0.0000854500000000 ] - [ -0.0003306300000000, 0.0002449300000000, -0.0000191500000000 ] - [ -0.0008891400000000, -0.0011695900000000, -0.0004859800000000 ] - [ 0.0001434000000000, -0.0005288000000000, -0.0004315500000000 ] - [ 0.0008891400000000, -0.0011695900000000, 0.0004859800000000 ] - [ -0.0001434000000000, -0.0005288000000000, 0.0004315500000000 ] - [ 0.0000554200000000, 0.0003676400000000, 0.0003506000000000 ] - [ -0.0000774100000000, 0.0004547000000000, 0.0003383400000000 ] - [ -0.0000554200000000, 0.0003676400000000, -0.0003506000000000 ] - [ 0.0000774100000000, 0.0004547000000000, -0.0003383400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0300358200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002601300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001522700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002375200000000, 0.0000000000000000 ] - [ 0.0001604800000000, 0.0006431100000000, 0.0005306500000000 ] - [ -0.0000087500000000, 0.0000106500000000, 0.0000269800000000 ] - [ -0.0001604800000000, 0.0006431100000000, -0.0005306500000000 ] - [ 0.0000087500000000, 0.0000106500000000, -0.0000269800000000 ] - [ 0.0003389700000000, -0.0007586400000000, 0.0001833000000000 ] - [ 0.0000985700000000, -0.0001761400000000, 0.0000817300000000 ] - [ -0.0003389700000000, -0.0007586400000000, -0.0001833000000000 ] - [ -0.0000985700000000, -0.0001761400000000, -0.0000817300000000 ] - [ -0.0000400700000000, -0.0000482100000000, -0.0005580100000000 ] - [ -0.0001434900000000, 0.0001325600000000, -0.0000355600000000 ] - [ 0.0000400700000000, -0.0000482100000000, 0.0005580100000000 ] - [ 0.0001434900000000, 0.0001325600000000, 0.0000355600000000 ] - [ -0.0007239400000000, -0.0013236000000000, -0.0008015800000000 ] - [ -0.0000812200000000, -0.0000715200000000, -0.0000041000000000 ] - [ 0.0007239400000000, -0.0013236000000000, 0.0008015800000000 ] - [ 0.0000812200000000, -0.0000715200000000, 0.0000041000000000 ] - [ 0.0001561800000000, 0.0001597000000000, -0.0000730500000000 ] - [ 0.0002968800000000, 0.0001301100000000, 0.0000217900000000 ] - [ -0.0001561800000000, 0.0001597000000000, 0.0000730500000000 ] - [ -0.0002968800000000, 0.0001301100000000, -0.0000217900000000 ] - [ -0.0001062800000000, -0.0001367100000000, 0.0002211100000000 ] - [ 0.0001062800000000, -0.0001367100000000, -0.0002211100000000 ] - [ -0.0000132600000000, -0.0002484000000000, -0.0000772800000000 ] - [ 0.0000132600000000, -0.0002484000000000, 0.0000772800000000 ] - [ -0.0001456800000000, -0.0001285700000000, -0.0001851900000000 ] - [ 0.0000338300000000, -0.0001369900000000, 0.0000812700000000 ] - [ -0.0000338300000000, -0.0001369900000000, -0.0000812700000000 ] - [ 0.0001456800000000, -0.0001285700000000, 0.0001851900000000 ] - [ -0.0004082300000000, 0.0004720200000000, -0.0001685400000000 ] - [ 0.0000202400000000, -0.0000607700000000, 0.0000737000000000 ] - [ 0.0004082300000000, 0.0004720200000000, 0.0001685400000000 ] - [ -0.0000202400000000, -0.0000607700000000, -0.0000737000000000 ] - [ -0.0001231800000000, 0.0001307500000000, 0.0001173500000000 ] - [ -0.0001202900000000, 0.0001090900000000, -0.0000229600000000 ] - [ 0.0001231800000000, 0.0001307500000000, -0.0001173500000000 ] - [ 0.0001202900000000, 0.0001090900000000, 0.0000229600000000 ] - [ -0.0013451800000000, -0.0002028000000000, 0.0005817600000000 ] - [ -0.0000748300000000, 0.0000594900000000, -0.0000598200000000 ] - [ 0.0013451800000000, -0.0002028000000000, -0.0005817600000000 ] - [ 0.0000748300000000, 0.0000594900000000, 0.0000598200000000 ] - [ 0.0001938700000000, -0.0000134500000000, 0.0001317500000000 ] - [ 0.0002276300000000, 0.0000790200000000, -0.0000198300000000 ] - [ -0.0001938700000000, -0.0000134500000000, -0.0001317500000000 ] - [ -0.0002276300000000, 0.0000790200000000, 0.0000198300000000 ] - [ -0.0023854900000000, 0.0015578400000000, 0.0014734100000000 ] - [ 0.0007521800000000, -0.0001714100000000, 0.0012157000000000 ] - [ 0.0023854900000000, 0.0015578400000000, -0.0014734100000000 ] - [ -0.0007521800000000, -0.0001714100000000, -0.0012157000000000 ] - [ 0.0006981000000000, 0.0006049900000000, 0.0008559600000000 ] - [ 0.0006541900000000, 0.0000684100000000, 0.0006943800000000 ] - [ -0.0006981000000000, 0.0006049900000000, -0.0008559600000000 ] - [ -0.0006541900000000, 0.0000684100000000, -0.0006943800000000 ] - [ -0.0003813100000000, -0.0029843500000000, 0.0005821000000000 ] - [ 0.0007596100000000, -0.0001040400000000, 0.0007743500000000 ] - [ 0.0003813100000000, -0.0029843500000000, -0.0005821000000000 ] - [ -0.0007596100000000, -0.0001040400000000, -0.0007743500000000 ] - [ 0.0007766800000000, -0.0004065300000000, 0.0009789200000000 ] - [ 0.0006804500000000, -0.0001127700000000, 0.0008264600000000 ] - [ -0.0007766800000000, -0.0004065300000000, -0.0009789200000000 ] - [ -0.0006804500000000, -0.0001127700000000, -0.0008264600000000 ] - [ 0.0000000000000000, 0.0018719600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010325000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008111000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009604800000000, 0.0000000000000000 ] - [ 0.0010656000000000, -0.0052625000000000, -0.0077614200000000 ] - [ 0.0002831500000000, -0.0000624400000000, 0.0001181500000000 ] - [ -0.0010656000000000, -0.0052625000000000, 0.0077614200000000 ] - [ -0.0002831500000000, -0.0000624400000000, -0.0001181500000000 ] - [ -0.0003031300000000, 0.0002674800000000, -0.0002209600000000 ] - [ -0.0002949500000000, 0.0000935300000000, -0.0001417600000000 ] - [ 0.0003031300000000, 0.0002674800000000, 0.0002209600000000 ] - [ 0.0002949500000000, 0.0000935300000000, 0.0001417600000000 ] - [ -0.0001214200000000, -0.0010710500000000, -0.0004756100000000 ] - [ -0.0003834000000000, -0.0003923000000000, -0.0002446300000000 ] - [ 0.0001214200000000, -0.0010710500000000, 0.0004756100000000 ] - [ 0.0003834000000000, -0.0003923000000000, 0.0002446300000000 ] - [ 0.0003849900000000, -0.0000540500000000, -0.0002358900000000 ] - [ 0.0004209300000000, 0.0002668900000000, -0.0000221400000000 ] - [ -0.0003849900000000, -0.0000540500000000, 0.0002358900000000 ] - [ -0.0004209300000000, 0.0002668900000000, 0.0000221400000000 ] - [ -0.0033217400000000, -0.0087573900000000, 0.0026640300000000 ] - [ -0.0000222700000000, -0.0004628700000000, -0.0004552700000000 ] - [ 0.0033217400000000, -0.0087573900000000, -0.0026640300000000 ] - [ 0.0000222700000000, -0.0004628700000000, 0.0004552700000000 ] - [ -0.0000095100000000, 0.0003199200000000, 0.0005139900000000 ] - [ 0.0000064800000000, 0.0004622300000000, 0.0002961600000000 ] - [ 0.0000095100000000, 0.0003199200000000, -0.0005139900000000 ] - [ -0.0000064800000000, 0.0004622300000000, -0.0002961600000000 ] - [ -0.0005268300000000, 0.0006907800000000, -0.0002662900000000 ] - [ 0.0005268300000000, 0.0006907800000000, 0.0002662900000000 ] - [ -0.0000062700000000, -0.0011358500000000, 0.0000139500000000 ] - [ 0.0000062700000000, -0.0011358500000000, -0.0000139500000000 ] - [ 0.0013896100000000, 0.0004175300000000, -0.0002110000000000 ] - [ 0.0002613600000000, 0.0001534700000000, -0.0000937200000000 ] - [ -0.0013896100000000, 0.0004175300000000, 0.0002110000000000 ] - [ -0.0002613600000000, 0.0001534700000000, 0.0000937200000000 ] - [ -0.0001523500000000, -0.0001504600000000, 0.0001569700000000 ] - [ -0.0002759100000000, -0.0000360400000000, -0.0002059500000000 ] - [ 0.0001523500000000, -0.0001504600000000, -0.0001569700000000 ] - [ 0.0002759100000000, -0.0000360400000000, 0.0002059500000000 ] - [ -0.0003561000000000, 0.0004976400000000, 0.0002537700000000 ] - [ -0.0003381300000000, -0.0001945700000000, -0.0000581100000000 ] - [ 0.0003561000000000, 0.0004976400000000, -0.0002537700000000 ] - [ 0.0003381300000000, -0.0001945700000000, 0.0000581100000000 ] - [ 0.0003156800000000, 0.0005588300000000, 0.0002005900000000 ] - [ 0.0004744200000000, 0.0003795900000000, 0.0000967900000000 ] - [ -0.0003156800000000, 0.0005588300000000, -0.0002005900000000 ] - [ -0.0004744200000000, 0.0003795900000000, -0.0000967900000000 ] - [ 0.0009079400000000, 0.0001925200000000, -0.0002252700000000 ] - [ -0.0001270800000000, -0.0004508400000000, -0.0002825300000000 ] - [ -0.0009079400000000, 0.0001925200000000, 0.0002252700000000 ] - [ 0.0001270800000000, -0.0004508400000000, 0.0002825300000000 ] - [ -0.0000714900000000, 0.0006122200000000, 0.0003638100000000 ] - [ 0.0000603000000000, 0.0005253900000000, 0.0003762500000000 ] - [ 0.0000714900000000, 0.0006122200000000, -0.0003638100000000 ] - [ -0.0000603000000000, 0.0005253900000000, -0.0003762500000000 ]- atom: 1 displacement: [ -0.0025106786449309, 0.0000000000000000, 0.0096796948682222 ] forces: - [ 0.0069321700000000, 0.0004271100000000, -0.0292082000000000 ] - [ -0.0000696000000000, 0.0002257700000000, -0.0000006700000000 ] - [ -0.0000820400000000, -0.0002253200000000, 0.0002053400000000 ] - [ 0.0000248400000000, -0.0002260600000000, 0.0000067800000000 ] - [ -0.0004064500000000, -0.0004061900000000, 0.0014715300000000 ] - [ -0.0000160700000000, -0.0000024000000000, -0.0000157700000000 ] - [ -0.0004129900000000, 0.0004121400000000, 0.0014916000000000 ] - [ -0.0000161500000000, 0.0000024700000000, -0.0000159700000000 ] - [ 0.0000720800000000, -0.0003298600000000, 0.0002054900000000 ] - [ 0.0000981200000000, -0.0000911500000000, 0.0000321600000000 ] - [ -0.0001519300000000, 0.0000703400000000, 0.0000907700000000 ] - [ -0.0001243300000000, -0.0001696700000000, -0.0000790200000000 ] - [ -0.0001772700000000, 0.0002327700000000, 0.0004282800000000 ] - [ -0.0001130500000000, 0.0001120200000000, -0.0000395800000000 ] - [ 0.0000466000000000, 0.0000248300000000, 0.0005407900000000 ] - [ 0.0001084100000000, 0.0001491100000000, 0.0000699300000000 ] - [ 0.0003308800000000, 0.0003771200000000, -0.0005899200000000 ] - [ -0.0003982500000000, -0.0001115400000000, -0.0000445700000000 ] - [ 0.0007861300000000, -0.0005470300000000, -0.0005368700000000 ] - [ 0.0000513600000000, -0.0000641900000000, 0.0000097100000000 ] - [ 0.0001456100000000, 0.0000629600000000, 0.0002932300000000 ] - [ 0.0003371100000000, 0.0001105000000000, 0.0000209000000000 ] - [ -0.0002999800000000, 0.0001134000000000, 0.0002386100000000 ] - [ -0.0001207400000000, 0.0000583500000000, -0.0000289100000000 ] - [ -0.0000311100000000, 0.0004667000000000, -0.0001830800000000 ] - [ -0.0000311900000000, -0.0000153500000000, -0.0001834400000000 ] - [ -0.0000163600000000, -0.0001536400000000, 0.0001220300000000 ] - [ -0.0000165300000000, -0.0002979400000000, 0.0001221800000000 ] - [ 0.0001798700000000, 0.0000526400000000, 0.0000210100000000 ] - [ -0.0000969000000000, -0.0000956000000000, 0.0000412100000000 ] - [ -0.0000967100000000, 0.0000951900000000, 0.0000410300000000 ] - [ 0.0001795100000000, -0.0000527500000000, 0.0000207200000000 ] - [ 0.0012838400000000, -0.0000625600000000, 0.0004057100000000 ] - [ -0.0000675600000000, -0.0000560500000000, 0.0000688900000000 ] - [ 0.0010646200000000, -0.0001978800000000, 0.0002904400000000 ] - [ -0.0002888500000000, -0.0002067400000000, -0.0000397400000000 ] - [ -0.0002201400000000, 0.0000918600000000, 0.0001501500000000 ] - [ 0.0000665400000000, 0.0000982000000000, -0.0000836200000000 ] - [ 0.0000017700000000, 0.0001715400000000, 0.0002593200000000 ] - [ 0.0002903100000000, 0.0001611300000000, 0.0000293500000000 ] - [ -0.0012460500000000, -0.0008416900000000, -0.0000082800000000 ] - [ -0.0001796300000000, 0.0000046100000000, -0.0000771700000000 ] - [ -0.0007987900000000, 0.0006599000000000, 0.0000479500000000 ] - [ 0.0002766700000000, -0.0001772700000000, -0.0000257500000000 ] - [ 0.0002171600000000, 0.0001684800000000, 0.0002888900000000 ] - [ 0.0002129400000000, 0.0000693700000000, 0.0000780100000000 ] - [ -0.0002343600000000, 0.0000055100000000, 0.0002348800000000 ] - [ -0.0002430600000000, 0.0001024600000000, 0.0000284500000000 ] - [ -0.0013132200000000, 0.0003851600000000, 0.0014097100000000 ] - [ 0.0004618300000000, 0.0002699300000000, 0.0003112900000000 ] - [ -0.0025902100000000, -0.0003551000000000, -0.0002527300000000 ] - [ -0.0008183500000000, -0.0002513800000000, -0.0013513600000000 ] - [ 0.0005554500000000, -0.0003062200000000, 0.0014344700000000 ] - [ 0.0007576100000000, 0.0001422100000000, 0.0011391300000000 ] - [ -0.0007241300000000, 0.0002833900000000, -0.0002295100000000 ] - [ -0.0005218600000000, -0.0001617100000000, -0.0005217600000000 ] - [ 0.0025320100000000, 0.0031355000000000, -0.0012999600000000 ] - [ 0.0005841300000000, -0.0000467800000000, 0.0008077100000000 ] - [ 0.0012488500000000, -0.0031120300000000, -0.0029536300000000 ] - [ -0.0006962100000000, 0.0000652700000000, -0.0008535500000000 ] - [ 0.0006090700000000, 0.0000693900000000, 0.0013104800000000 ] - [ 0.0007550900000000, -0.0000229700000000, 0.0008395000000000 ] - [ -0.0006709700000000, -0.0000875100000000, -0.0003504100000000 ] - [ -0.0005253600000000, 0.0000044000000000, -0.0008217200000000 ] - [ -0.0000594300000000, 0.0009957000000000, 0.0012280300000000 ] - [ 0.0000553700000000, 0.0009928800000000, 0.0000572900000000 ] - [ -0.0000637300000000, -0.0009927800000000, -0.0003038100000000 ] - [ -0.0000747300000000, -0.0009927800000000, -0.0000641100000000 ] - [ -0.0012149700000000, 0.0063694900000000, 0.0115433800000000 ] - [ 0.0003273600000000, -0.0000282600000000, 0.0001216700000000 ] - [ -0.0018393000000000, -0.0067279400000000, 0.0115964200000000 ] - [ -0.0003080400000000, -0.0000431200000000, -0.0000953100000000 ] - [ -0.0002183300000000, 0.0001637900000000, -0.0003630300000000 ] - [ -0.0003423300000000, 0.0000200700000000, -0.0001016500000000 ] - [ 0.0004169900000000, -0.0000926400000000, -0.0001457600000000 ] - [ 0.0002930500000000, 0.0000514000000000, 0.0001151100000000 ] - [ 0.0001269800000000, -0.0002824200000000, -0.0003520300000000 ] - [ -0.0004470200000000, -0.0002567800000000, 0.0001923700000000 ] - [ 0.0009351300000000, -0.0003446900000000, -0.0002365200000000 ] - [ 0.0003579100000000, -0.0003675100000000, 0.0003089000000000 ] - [ 0.0002066900000000, 0.0002707100000000, -0.0007847700000000 ] - [ 0.0004544700000000, 0.0002594500000000, -0.0001792800000000 ] - [ -0.0006004900000000, 0.0003534100000000, -0.0009063900000000 ] - [ -0.0003501000000000, 0.0003644200000000, -0.0002946500000000 ] - [ -0.0020110300000000, -0.0048352500000000, 0.0019648400000000 ] - [ 0.0001276300000000, -0.0005555800000000, -0.0002399700000000 ] - [ -0.0020770100000000, 0.0039345500000000, 0.0026906400000000 ] - [ 0.0001116000000000, -0.0004240800000000, 0.0004756900000000 ] - [ 0.0000784200000000, 0.0004632900000000, 0.0000171400000000 ] - [ -0.0000265300000000, 0.0005008100000000, 0.0002675400000000 ] - [ 0.0000950300000000, 0.0005176000000000, -0.0006980900000000 ] - [ -0.0000100700000000, 0.0004792300000000, -0.0004474300000000 ] - [ 0.0003841200000000, 0.0010807300000000, 0.0005088500000000 ] - [ 0.0003850200000000, 0.0009051500000000, 0.0005084100000000 ] - [ -0.0001393800000000, -0.0010739600000000, -0.0003017500000000 ] - [ -0.0001402700000000, -0.0009102600000000, -0.0003029100000000 ] - [ 0.0009689100000000, 0.0002344000000000, -0.0001167200000000 ] - [ 0.0003102800000000, -0.0001629800000000, 0.0003464900000000 ] - [ 0.0003279700000000, -0.0003050700000000, -0.0003323400000000 ] - [ -0.0003253700000000, 0.0000912100000000, 0.0001300700000000 ] - [ -0.0005030700000000, -0.0000064500000000, -0.0003923000000000 ] - [ -0.0002339700000000, 0.0000851600000000, -0.0002687500000000 ] - [ 0.0001324400000000, 0.0000792500000000, -0.0001757000000000 ] - [ 0.0004015700000000, -0.0000129400000000, -0.0000519600000000 ] - [ -0.0007684800000000, -0.0013421500000000, -0.0000027600000000 ] - [ -0.0003292900000000, -0.0002425900000000, -0.0000309900000000 ] - [ 0.0000387200000000, 0.0007131800000000, 0.0001131300000000 ] - [ 0.0004756400000000, -0.0003813000000000, 0.0000853300000000 ] - [ 0.0004524600000000, 0.0001395100000000, -0.0003313900000000 ] - [ 0.0003577300000000, 0.0002742800000000, 0.0000307800000000 ] - [ -0.0003531500000000, 0.0004844800000000, -0.0004470000000000 ] - [ -0.0004476100000000, 0.0003500800000000, -0.0000852400000000 ] - [ -0.0007544100000000, -0.0007933300000000, 0.0003615800000000 ] - [ 0.0000373800000000, -0.0004711000000000, -0.0002992700000000 ] - [ -0.0007721300000000, -0.0001863500000000, 0.0010783600000000 ] - [ 0.0000213900000000, -0.0005083500000000, 0.0004157800000000 ] - [ 0.0001674300000000, 0.0004538900000000, 0.0000903400000000 ] - [ -0.0001153900000000, 0.0004857600000000, 0.0003155100000000 ] - [ 0.0001829700000000, 0.0005257000000000, -0.0006245500000000 ] - [ -0.0000992000000000, 0.0004939300000000, -0.0003996400000000 ]- atom: 5 displacement: [ 0.0099999856976940, 0.0000000000000000, 0.0000169128919651 ] forces: - [ -0.0003923800000000, 0.0000633100000000, -0.0005234700000000 ] - [ 0.0001500900000000, 0.0002354500000000, 0.0000216400000000 ] - [ -0.0003948400000000, -0.0003886200000000, -0.0005230600000000 ] - [ 0.0001499500000000, -0.0002166100000000, 0.0000220500000000 ] - [ -0.0322920600000000, 0.0053347900000000, -0.0062913600000000 ] - [ 0.0002310100000000, 0.0000126800000000, 0.0000664600000000 ] - [ -0.0000859900000000, 0.0000007200000000, -0.0000567400000000 ] - [ 0.0002017900000000, -0.0000123600000000, 0.0001175900000000 ] - [ -0.0003405300000000, 0.0002738100000000, 0.0001731300000000 ] - [ 0.0002855900000000, -0.0001738300000000, 0.0000576900000000 ] - [ -0.0001284400000000, -0.0001328800000000, -0.0001388000000000 ] - [ -0.0000220200000000, -0.0000765100000000, 0.0000250900000000 ] - [ -0.0005638000000000, 0.0005329600000000, 0.0000556800000000 ] - [ 0.0000637000000000, 0.0000892400000000, -0.0000517100000000 ] - [ 0.0000930800000000, 0.0001248600000000, -0.0000270400000000 ] - [ 0.0001989400000000, 0.0001842400000000, 0.0001338100000000 ] - [ -0.0003330500000000, 0.0000603700000000, 0.0001652100000000 ] - [ -0.0001204800000000, -0.0001601300000000, 0.0000342600000000 ] - [ 0.0003383900000000, -0.0007169900000000, -0.0008347300000000 ] - [ 0.0005202200000000, -0.0000665300000000, 0.0000650100000000 ] - [ 0.0001142000000000, 0.0002400700000000, 0.0002239100000000 ] - [ 0.0003314700000000, 0.0000166600000000, 0.0000877600000000 ] - [ -0.0001110000000000, -0.0005479700000000, -0.0008911400000000 ] - [ 0.0000686700000000, 0.0001071600000000, 0.0000073200000000 ] - [ 0.0000379400000000, 0.0001928200000000, -0.0000907900000000 ] - [ -0.0000416400000000, 0.0003730300000000, 0.0001746300000000 ] - [ -0.0000414800000000, -0.0000789300000000, 0.0001743900000000 ] - [ 0.0000377400000000, -0.0002595700000000, -0.0000903500000000 ] - [ 0.0001149200000000, 0.0000416900000000, -0.0000867500000000 ] - [ 0.0001151700000000, 0.0000420900000000, -0.0000872100000000 ] - [ -0.0000241100000000, 0.0000386700000000, 0.0000414400000000 ] - [ -0.0000241300000000, 0.0000386200000000, 0.0000415900000000 ] - [ 0.0009134100000000, 0.0004872900000000, -0.0004473300000000 ] - [ 0.0007638500000000, -0.0003308400000000, 0.0001129400000000 ] - [ -0.0002295900000000, -0.0002303900000000, 0.0000471700000000 ] - [ -0.0000980100000000, -0.0000770400000000, 0.0000100300000000 ] - [ 0.0006983000000000, 0.0007498900000000, -0.0005660700000000 ] - [ 0.0005420900000000, -0.0000749400000000, -0.0000034800000000 ] - [ -0.0000088600000000, 0.0000323300000000, 0.0001542000000000 ] - [ 0.0001223600000000, 0.0001858000000000, 0.0001170100000000 ] - [ -0.0002444300000000, -0.0000639800000000, -0.0001126600000000 ] - [ -0.0001454000000000, -0.0001916100000000, 0.0000720500000000 ] - [ -0.0001580200000000, -0.0008784300000000, 0.0005643700000000 ] - [ 0.0003588400000000, -0.0000351500000000, -0.0000269400000000 ] - [ 0.0002149900000000, 0.0001067500000000, -0.0000651300000000 ] - [ 0.0003043000000000, -0.0000123000000000, 0.0001279400000000 ] - [ -0.0006097300000000, -0.0007021100000000, 0.0005104500000000 ] - [ -0.0001004300000000, 0.0001314200000000, -0.0000761700000000 ] - [ 0.0016003300000000, 0.0031932700000000, 0.0055052200000000 ] - [ 0.0009937000000000, 0.0000401300000000, 0.0005040800000000 ] - [ -0.0007945400000000, -0.0001428800000000, -0.0009219400000000 ] - [ -0.0000396900000000, 0.0005505100000000, -0.0003076300000000 ] - [ 0.0004867300000000, -0.0001614200000000, 0.0007387800000000 ] - [ 0.0012416800000000, 0.0005293800000000, 0.0013522000000000 ] - [ 0.0003029800000000, 0.0031615300000000, 0.0038120700000000 ] - [ -0.0002860900000000, 0.0000213500000000, -0.0011558500000000 ] - [ 0.0017394300000000, 0.0006134000000000, 0.0004048800000000 ] - [ 0.0010622200000000, -0.0000056100000000, 0.0008027900000000 ] - [ -0.0010355600000000, -0.0001266500000000, -0.0010727600000000 ] - [ -0.0004585800000000, 0.0000792100000000, -0.0006764500000000 ] - [ 0.0002457200000000, -0.0001454700000000, 0.0005881600000000 ] - [ 0.0008218800000000, 0.0000602500000000, 0.0009844000000000 ] - [ 0.0004609700000000, 0.0005920500000000, -0.0012583800000000 ] - [ -0.0002176600000000, -0.0000249400000000, -0.0008577300000000 ] - [ 0.0001126900000000, 0.0005476500000000, 0.0004868700000000 ] - [ -0.0002033300000000, 0.0010082200000000, -0.0001438900000000 ] - [ 0.0001139700000000, -0.0014371700000000, 0.0004808100000000 ] - [ -0.0002016500000000, -0.0009775100000000, -0.0001498700000000 ] - [ -0.0000956300000000, 0.0000513500000000, 0.0000004000000000 ] - [ 0.0000908300000000, -0.0000859100000000, 0.0001031800000000 ] - [ -0.0001798500000000, -0.0000207100000000, -0.0000045300000000 ] - [ -0.0004457200000000, -0.0000315200000000, -0.0001837700000000 ] - [ -0.0007333200000000, 0.0001206100000000, -0.0002135200000000 ] - [ -0.0005448900000000, -0.0000138900000000, -0.0001142900000000 ] - [ 0.0004554500000000, 0.0000512800000000, 0.0002124100000000 ] - [ 0.0001898400000000, 0.0000402400000000, 0.0000333200000000 ] - [ 0.0127781100000000, -0.0046297200000000, 0.0007270700000000 ] - [ -0.0007962200000000, -0.0003611900000000, 0.0001658900000000 ] - [ 0.0004898800000000, -0.0002804800000000, 0.0000610900000000 ] - [ 0.0001903800000000, -0.0001820100000000, -0.0004936100000000 ] - [ 0.0130500100000000, -0.0038442800000000, 0.0007330200000000 ] - [ 0.0000092600000000, 0.0002638000000000, 0.0002800300000000 ] - [ -0.0003150500000000, 0.0003435700000000, -0.0000539100000000 ] - [ -0.0006145500000000, 0.0004423300000000, -0.0006076900000000 ] - [ 0.0017629700000000, -0.0006982900000000, -0.0007305000000000 ] - [ -0.0003493200000000, -0.0004573700000000, -0.0002563700000000 ] - [ 0.0002165900000000, -0.0004038300000000, 0.0005135500000000 ] - [ -0.0004267400000000, -0.0005914500000000, 0.0002283900000000 ] - [ 0.0017486000000000, 0.0002894800000000, -0.0000010900000000 ] - [ -0.0003659800000000, 0.0005225600000000, 0.0004574800000000 ] - [ 0.0002322900000000, 0.0005760400000000, -0.0002000300000000 ] - [ -0.0004099600000000, 0.0003886700000000, -0.0004859700000000 ] - [ -0.0000316000000000, 0.0010434500000000, 0.0001476700000000 ] - [ -0.0003063000000000, 0.0003847900000000, -0.0007852200000000 ] - [ -0.0003030600000000, -0.0015980900000000, -0.0007895500000000 ] - [ -0.0000303400000000, -0.0009421700000000, 0.0001419000000000 ] - [ 0.0001281100000000, -0.0008210800000000, -0.0003499400000000 ] - [ -0.0000117100000000, 0.0000050700000000, 0.0003354400000000 ] - [ -0.0002312100000000, -0.0000156100000000, -0.0000702100000000 ] - [ -0.0003717100000000, -0.0002485000000000, -0.0003408500000000 ] - [ -0.0005070400000000, -0.0007462000000000, -0.0005644800000000 ] - [ -0.0006473200000000, 0.0000767700000000, 0.0001171200000000 ] - [ 0.0004042200000000, 0.0000562900000000, 0.0001469100000000 ] - [ 0.0002630900000000, -0.0001766200000000, -0.0001239800000000 ] - [ -0.0003789000000000, -0.0003912900000000, 0.0001462300000000 ] - [ -0.0005966900000000, -0.0003296200000000, -0.0000705000000000 ] - [ 0.0005507800000000, -0.0003300700000000, 0.0001895700000000 ] - [ 0.0003226800000000, -0.0003179100000000, -0.0000667800000000 ] - [ 0.0004259600000000, 0.0002346400000000, 0.0002630200000000 ] - [ 0.0002081700000000, 0.0002948400000000, 0.0000447200000000 ] - [ -0.0002543700000000, 0.0002939500000000, 0.0000743000000000 ] - [ -0.0004822900000000, 0.0003064300000000, -0.0001820600000000 ] - [ 0.0000272400000000, -0.0005524200000000, -0.0002288100000000 ] - [ -0.0004056800000000, -0.0004143500000000, -0.0004075000000000 ] - [ 0.0002959400000000, -0.0004228100000000, 0.0003061500000000 ] - [ -0.0001650900000000, -0.0005271700000000, 0.0003489400000000 ] - [ 0.0000121000000000, 0.0004281100000000, 0.0004855300000000 ] - [ -0.0004219500000000, 0.0005664000000000, 0.0003062600000000 ] - [ 0.0003120700000000, 0.0005568200000000, -0.0004080500000000 ] - [ -0.0001479400000000, 0.0004528000000000, -0.0003660100000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001512900000000, -0.0004150000000000, -0.0004633500000000 ] - [ 0.0000272700000000, 0.0002159000000000, 0.0000044800000000 ] - [ -0.0001525400000000, -0.0008718900000000, -0.0004608500000000 ] - [ 0.0000273100000000, -0.0002349700000000, 0.0000046800000000 ] - [ 0.0053341200000000, -0.0089905100000000, -0.0015192500000000 ] - [ 0.0000125700000000, 0.0000120500000000, -0.0000005200000000 ] - [ -0.0000006900000000, -0.0000960800000000, -0.0000124100000000 ] - [ 0.0000122600000000, -0.0000235700000000, 0.0000217100000000 ] - [ 0.0003092100000000, 0.0012618600000000, 0.0007486600000000 ] - [ 0.0001503700000000, -0.0001248600000000, 0.0000590700000000 ] - [ -0.0000385600000000, -0.0000650400000000, -0.0002033900000000 ] - [ -0.0000843900000000, -0.0001098200000000, -0.0000463900000000 ] - [ 0.0000782300000000, 0.0015060400000000, 0.0006220700000000 ] - [ -0.0000719200000000, 0.0001367000000000, -0.0000517200000000 ] - [ 0.0001827000000000, 0.0001953700000000, -0.0000937800000000 ] - [ 0.0001364000000000, 0.0001526400000000, 0.0000609300000000 ] - [ -0.0003395600000000, 0.0001941000000000, 0.0001979100000000 ] - [ -0.0002165600000000, -0.0000860000000000, -0.0000250900000000 ] - [ -0.0003839900000000, 0.0003068000000000, 0.0003756000000000 ] - [ 0.0003129200000000, -0.0001059000000000, 0.0000284900000000 ] - [ 0.0001094400000000, 0.0003726000000000, 0.0002542000000000 ] - [ 0.0002448800000000, 0.0000850700000000, 0.0000199000000000 ] - [ -0.0008288000000000, 0.0004833900000000, 0.0003196600000000 ] - [ -0.0001437400000000, 0.0000628900000000, -0.0000195400000000 ] - [ 0.0000777700000000, 0.0003619100000000, -0.0000783100000000 ] - [ -0.0000110200000000, 0.0003538700000000, 0.0000514900000000 ] - [ -0.0000111900000000, -0.0000967500000000, 0.0000516000000000 ] - [ 0.0000783800000000, -0.0000880300000000, -0.0000783700000000 ] - [ 0.0000408500000000, 0.0000866200000000, 0.0001027900000000 ] - [ 0.0000423800000000, 0.0000869200000000, 0.0001041500000000 ] - [ -0.0000388900000000, 0.0000442000000000, -0.0000499600000000 ] - [ -0.0000384200000000, 0.0000439300000000, -0.0000499300000000 ] - [ 0.0006563000000000, -0.0004897200000000, 0.0001956100000000 ] - [ 0.0000577200000000, -0.0000372400000000, 0.0000298700000000 ] - [ -0.0001275200000000, -0.0002349000000000, -0.0000411400000000 ] - [ -0.0001057700000000, -0.0001508500000000, -0.0000474900000000 ] - [ 0.0004338000000000, -0.0002336300000000, 0.0000833700000000 ] - [ -0.0001614900000000, 0.0002232800000000, -0.0000804800000000 ] - [ 0.0000925300000000, 0.0000262900000000, 0.0000668100000000 ] - [ 0.0001151200000000, 0.0001108900000000, 0.0000596900000000 ] - [ -0.0001600200000000, -0.0001055900000000, -0.0002049500000000 ] - [ -0.0002458700000000, -0.0001232000000000, 0.0000009700000000 ] - [ -0.0005097700000000, 0.0003152200000000, -0.0002456600000000 ] - [ 0.0003563900000000, -0.0001480800000000, 0.0000459400000000 ] - [ 0.0002941400000000, 0.0000687100000000, -0.0001552300000000 ] - [ 0.0002147900000000, 0.0000486300000000, 0.0000468200000000 ] - [ -0.0009657400000000, 0.0004888000000000, -0.0003039200000000 ] - [ -0.0000984700000000, 0.0000220200000000, -0.0000034700000000 ] - [ 0.0032773300000000, -0.0018195700000000, -0.0000799100000000 ] - [ 0.0007023100000000, 0.0000611200000000, 0.0008448400000000 ] - [ -0.0007544000000000, -0.0001618400000000, -0.0008264600000000 ] - [ -0.0006060100000000, -0.0000739900000000, -0.0007010300000000 ] - [ 0.0005251300000000, -0.0001804000000000, 0.0008343500000000 ] - [ 0.0006763500000000, -0.0000919200000000, 0.0009605800000000 ] - [ 0.0020077900000000, -0.0018239700000000, -0.0017338700000000 ] - [ -0.0005769400000000, 0.0000426600000000, -0.0008148100000000 ] - [ 0.0022495600000000, 0.0031185400000000, 0.0012916400000000 ] - [ 0.0006502000000000, 0.0000754300000000, 0.0008975100000000 ] - [ -0.0008521600000000, -0.0000149800000000, -0.0012888600000000 ] - [ -0.0004835800000000, 0.0001075400000000, -0.0008168200000000 ] - [ 0.0004264400000000, -0.0000342800000000, 0.0003699200000000 ] - [ 0.0007981800000000, 0.0000888400000000, 0.0008435600000000 ] - [ 0.0009707000000000, 0.0031126300000000, -0.0003738400000000 ] - [ -0.0006290700000000, 0.0000557900000000, -0.0007630500000000 ] - [ 0.0000143800000000, 0.0001156500000000, 0.0005663400000000 ] - [ -0.0000436000000000, 0.0009638200000000, -0.0000348300000000 ] - [ 0.0000172700000000, -0.0018721600000000, 0.0005631500000000 ] - [ -0.0000422600000000, -0.0010218300000000, -0.0000408400000000 ] - [ -0.0001683700000000, -0.0001760700000000, -0.0010660400000000 ] - [ 0.0002943100000000, -0.0000472500000000, 0.0000949300000000 ] - [ -0.0002667400000000, -0.0000006000000000, 0.0001418500000000 ] - [ -0.0003930800000000, -0.0000203700000000, -0.0001146100000000 ] - [ -0.0007749300000000, -0.0000430100000000, -0.0013279900000000 ] - [ -0.0003413200000000, 0.0000246900000000, -0.0001226800000000 ] - [ 0.0003692000000000, 0.0000713600000000, 0.0003609800000000 ] - [ 0.0002418300000000, 0.0000519200000000, 0.0001030600000000 ] - [ -0.0041869100000000, 0.0016354400000000, 0.0000021000000000 ] - [ -0.0003392600000000, -0.0002573800000000, -0.0001155400000000 ] - [ 0.0004220400000000, -0.0002146100000000, 0.0000248200000000 ] - [ 0.0004206900000000, -0.0002942800000000, 0.0000787600000000 ] - [ -0.0033870700000000, 0.0022338800000000, 0.0001146400000000 ] - [ 0.0004660900000000, 0.0003672300000000, -0.0000014300000000 ] - [ -0.0003830400000000, 0.0004096200000000, -0.0000900900000000 ] - [ -0.0003846500000000, 0.0003304100000000, -0.0000378300000000 ] - [ -0.0004611200000000, 0.0012215400000000, 0.0011186600000000 ] - [ -0.0000569300000000, -0.0004901700000000, -0.0003497300000000 ] - [ 0.0000927700000000, -0.0004225500000000, 0.0003260800000000 ] - [ -0.0000639700000000, -0.0004867900000000, 0.0003257100000000 ] - [ -0.0004879500000000, 0.0021870600000000, 0.0017877200000000 ] - [ -0.0000745400000000, 0.0004898900000000, 0.0003643000000000 ] - [ 0.0001099700000000, 0.0005569500000000, -0.0003890400000000 ] - [ -0.0000476000000000, 0.0004929600000000, -0.0003888800000000 ] - [ -0.0000029900000000, 0.0010529400000000, 0.0000162900000000 ] - [ -0.0003700800000000, 0.0013821100000000, 0.0001203200000000 ] - [ -0.0003688600000000, -0.0006056100000000, 0.0001126800000000 ] - [ -0.0000014000000000, -0.0009324700000000, 0.0000101700000000 ] - [ -0.0000838600000000, 0.0002523700000000, 0.0001417700000000 ] - [ 0.0002720800000000, -0.0001142900000000, 0.0001291300000000 ] - [ -0.0002655500000000, -0.0000367900000000, -0.0000720700000000 ] - [ -0.0004204800000000, -0.0000387200000000, -0.0002001600000000 ] - [ -0.0007199500000000, 0.0003213000000000, -0.0000729000000000 ] - [ -0.0003632200000000, -0.0000439100000000, -0.0000892500000000 ] - [ 0.0003697800000000, 0.0000344100000000, 0.0001450900000000 ] - [ 0.0002141900000000, 0.0000320700000000, 0.0000161000000000 ] - [ -0.0004328400000000, -0.0014850900000000, -0.0005937400000000 ] - [ -0.0004682200000000, -0.0003778900000000, -0.0001222400000000 ] - [ 0.0004611700000000, -0.0004009600000000, 0.0003041000000000 ] - [ 0.0003768300000000, -0.0003649900000000, 0.0000751600000000 ] - [ 0.0003697300000000, -0.0008593900000000, -0.0004760800000000 ] - [ 0.0003366300000000, 0.0002465200000000, -0.0000065700000000 ] - [ -0.0003431900000000, 0.0002225300000000, 0.0001896900000000 ] - [ -0.0004284700000000, 0.0002588900000000, -0.0000397700000000 ] - [ -0.0008044200000000, -0.0010395000000000, -0.0002550400000000 ] - [ 0.0000020100000000, -0.0004937100000000, -0.0003853800000000 ] - [ 0.0001777500000000, -0.0005158100000000, 0.0004960100000000 ] - [ -0.0001569700000000, -0.0005325000000000, 0.0004198400000000 ] - [ -0.0008280100000000, -0.0000619500000000, 0.0004616400000000 ] - [ -0.0000150200000000, 0.0004870800000000, 0.0003287000000000 ] - [ 0.0001961900000000, 0.0004640800000000, -0.0002177700000000 ] - [ -0.0001414200000000, 0.0004472500000000, -0.0002943500000000 ]- atom: 5 displacement: [ -0.0025106786449309, 0.0000000000000000, 0.0096796948682222 ] forces: - [ -0.0004872600000000, -0.0002487900000000, 0.0014724000000000 ] - [ 0.0000397500000000, 0.0001987800000000, -0.0000013700000000 ] - [ -0.0004836300000000, -0.0006964600000000, 0.0014517300000000 ] - [ 0.0000396500000000, -0.0002541800000000, -0.0000010800000000 ] - [ 0.0020496400000000, -0.0028110400000000, -0.0116152500000000 ] - [ 0.0000055000000000, -0.0000035500000000, -0.0000294500000000 ] - [ -0.0000355600000000, 0.0000119400000000, 0.0002783100000000 ] - [ 0.0000629600000000, -0.0000179300000000, 0.0000829700000000 ] - [ 0.0003943000000000, 0.0004447300000000, -0.0007492700000000 ] - [ 0.0001100000000000, -0.0001177000000000, 0.0000259200000000 ] - [ -0.0002407300000000, -0.0000818300000000, 0.0002100500000000 ] - [ -0.0000489900000000, -0.0000817800000000, -0.0000070900000000 ] - [ 0.0001697900000000, 0.0007048200000000, -0.0008645200000000 ] - [ -0.0001117300000000, 0.0001452800000000, -0.0000832200000000 ] - [ -0.0000188000000000, 0.0001756800000000, 0.0003221400000000 ] - [ 0.0001720700000000, 0.0001793600000000, 0.0001013900000000 ] - [ -0.0002685200000000, 0.0000164500000000, 0.0006274800000000 ] - [ -0.0002195900000000, -0.0000964200000000, 0.0000141000000000 ] - [ -0.0006392300000000, 0.0003303400000000, 0.0001154100000000 ] - [ 0.0003446800000000, -0.0000962800000000, 0.0000142100000000 ] - [ 0.0001754000000000, 0.0001977800000000, 0.0006868500000000 ] - [ 0.0002332300000000, 0.0000782600000000, 0.0000660600000000 ] - [ -0.0010756100000000, 0.0005023400000000, 0.0000577800000000 ] - [ -0.0001090700000000, 0.0000750200000000, -0.0000396000000000 ] - [ -0.0000945600000000, 0.0001565300000000, 0.0000417300000000 ] - [ 0.0001757500000000, 0.0003689200000000, 0.0000199000000000 ] - [ 0.0001754300000000, -0.0000835100000000, 0.0000200300000000 ] - [ -0.0000944500000000, -0.0002957000000000, 0.0000420200000000 ] - [ -0.0001130700000000, 0.0000896700000000, -0.0001863700000000 ] - [ -0.0001126700000000, 0.0000898700000000, -0.0001861700000000 ] - [ 0.0000457900000000, 0.0000388500000000, 0.0001266700000000 ] - [ 0.0000459600000000, 0.0000386900000000, 0.0001266400000000 ] - [ -0.0005216600000000, -0.0001285500000000, -0.0002337000000000 ] - [ 0.0001345100000000, -0.0001739500000000, 0.0000230500000000 ] - [ -0.0000618000000000, -0.0001535200000000, 0.0001528200000000 ] - [ -0.0001349500000000, -0.0001353200000000, 0.0000477100000000 ] - [ -0.0007428700000000, 0.0001321600000000, -0.0003446800000000 ] - [ -0.0000856000000000, 0.0000871900000000, -0.0000870500000000 ] - [ 0.0001589500000000, 0.0001080800000000, 0.0002610300000000 ] - [ 0.0000859300000000, 0.0001267500000000, 0.0001552500000000 ] - [ -0.0003310200000000, -0.0001041300000000, 0.0001653900000000 ] - [ -0.0001323900000000, -0.0001541500000000, 0.0000327800000000 ] - [ 0.0007504600000000, -0.0004287100000000, -0.0001257800000000 ] - [ 0.0001376200000000, -0.0000639700000000, -0.0000229300000000 ] - [ 0.0001228300000000, 0.0000689800000000, 0.0002159900000000 ] - [ 0.0003175200000000, 0.0000233200000000, 0.0000878000000000 ] - [ 0.0003040500000000, -0.0002535300000000, -0.0001795900000000 ] - [ -0.0003183000000000, 0.0001046800000000, -0.0000749300000000 ] - [ 0.0053057400000000, -0.0013770400000000, -0.0006193400000000 ] - [ 0.0006020400000000, -0.0000614400000000, 0.0006836500000000 ] - [ -0.0012676300000000, -0.0002584800000000, -0.0005615100000000 ] - [ -0.0004720900000000, -0.0000520200000000, -0.0004986500000000 ] - [ 0.0000146400000000, -0.0002764200000000, 0.0010993800000000 ] - [ 0.0008090200000000, -0.0000717500000000, 0.0011616600000000 ] - [ 0.0040156400000000, -0.0013884600000000, -0.0022636000000000 ] - [ -0.0006771900000000, -0.0000801100000000, -0.0009761100000000 ] - [ -0.0008443500000000, -0.0014456900000000, 0.0011929200000000 ] - [ 0.0007366200000000, -0.0000051500000000, 0.0008322400000000 ] - [ -0.0003791300000000, 0.0000983500000000, -0.0003673800000000 ] - [ -0.0007365400000000, -0.0000333000000000, -0.0007767000000000 ] - [ 0.0009004900000000, 0.0000800500000000, 0.0012935200000000 ] - [ 0.0005440800000000, -0.0000522100000000, 0.0008840200000000 ] - [ -0.0021218100000000, -0.0014656400000000, -0.0004773400000000 ] - [ -0.0005424900000000, -0.0000246600000000, -0.0008285200000000 ] - [ 0.0000736600000000, 0.0013131800000000, -0.0003516400000000 ] - [ -0.0000077200000000, 0.0009943800000000, -0.0000091800000000 ] - [ 0.0000754100000000, -0.0006705800000000, -0.0003577500000000 ] - [ -0.0000062500000000, -0.0009912600000000, -0.0000151900000000 ] - [ 0.0008026700000000, -0.0003443500000000, 0.0007674600000000 ] - [ 0.0002829100000000, -0.0000501200000000, 0.0001376100000000 ] - [ -0.0002712900000000, -0.0000601800000000, -0.0004212900000000 ] - [ -0.0003186900000000, -0.0000465000000000, -0.0001744000000000 ] - [ 0.0001747400000000, -0.0002431000000000, 0.0005482000000000 ] - [ -0.0003528200000000, 0.0000216100000000, -0.0000800100000000 ] - [ 0.0003644300000000, 0.0000109300000000, -0.0002035400000000 ] - [ 0.0003167100000000, 0.0000253000000000, 0.0000430700000000 ] - [ -0.0022508800000000, 0.0008297500000000, 0.0008929900000000 ] - [ -0.0004316100000000, -0.0002767200000000, 0.0000804400000000 ] - [ 0.0005310200000000, -0.0001375400000000, -0.0002772600000000 ] - [ 0.0003895400000000, -0.0002778000000000, -0.0000582000000000 ] - [ -0.0013992100000000, 0.0014411100000000, 0.0010037500000000 ] - [ 0.0003736400000000, 0.0003478000000000, 0.0001948200000000 ] - [ -0.0002742800000000, 0.0004863100000000, -0.0003921200000000 ] - [ -0.0004155000000000, 0.0003467100000000, -0.0001735800000000 ] - [ -0.0014063900000000, 0.0011470300000000, 0.0033041600000000 ] - [ 0.0000135200000000, -0.0004739100000000, -0.0003087800000000 ] - [ 0.0005106300000000, -0.0004377800000000, -0.0000392100000000 ] - [ -0.0001836900000000, -0.0005172400000000, 0.0002918700000000 ] - [ -0.0014548500000000, 0.0020394200000000, 0.0038526600000000 ] - [ -0.0000038800000000, 0.0005061400000000, 0.0004050600000000 ] - [ 0.0005258500000000, 0.0005423700000000, -0.0007517000000000 ] - [ -0.0001668400000000, 0.0004628900000000, -0.0004225500000000 ] - [ 0.0001345200000000, 0.0010394600000000, 0.0000139900000000 ] - [ -0.0005788900000000, 0.0014718900000000, -0.0000374300000000 ] - [ -0.0005748400000000, -0.0005148900000000, -0.0000429600000000 ] - [ 0.0001356600000000, -0.0009461400000000, 0.0000078800000000 ] - [ -0.0004605100000000, -0.0002597700000000, 0.0007259500000000 ] - [ 0.0003320600000000, 0.0000785100000000, 0.0002051300000000 ] - [ -0.0001145400000000, -0.0001217600000000, -0.0002571200000000 ] - [ -0.0005666100000000, 0.0000237200000000, -0.0003035700000000 ] - [ -0.0010928300000000, -0.0001896200000000, 0.0005061000000000 ] - [ -0.0003037200000000, 0.0001500200000000, -0.0000130200000000 ] - [ 0.0005202900000000, -0.0000499200000000, -0.0000397000000000 ] - [ 0.0000683600000000, 0.0000952300000000, -0.0000866800000000 ] - [ -0.0001220100000000, 0.0002765300000000, 0.0004923200000000 ] - [ -0.0004734900000000, -0.0003354500000000, 0.0000271600000000 ] - [ 0.0003804500000000, -0.0002880600000000, -0.0003256800000000 ] - [ 0.0004045600000000, -0.0003001800000000, -0.0000477400000000 ] - [ 0.0006810800000000, 0.0008974100000000, 0.0006068400000000 ] - [ 0.0003314100000000, 0.0002890600000000, 0.0001425900000000 ] - [ -0.0004242300000000, 0.0003357000000000, -0.0004409400000000 ] - [ -0.0004004800000000, 0.0003240900000000, -0.0001629300000000 ] - [ 0.0006111800000000, -0.0002931600000000, -0.0004102500000000 ] - [ -0.0000515500000000, -0.0004782800000000, -0.0002815600000000 ] - [ -0.0001490900000000, -0.0005025900000000, 0.0001981900000000 ] - [ 0.0000774600000000, -0.0004676700000000, 0.0002700600000000 ] - [ 0.0005944600000000, 0.0006871200000000, 0.0003044900000000 ] - [ -0.0000687800000000, 0.0005020600000000, 0.0004323200000000 ] - [ -0.0001318500000000, 0.0004770700000000, -0.0005162200000000 ] - [ 0.0000943300000000, 0.0005122500000000, -0.0004446900000000 ]- atom: 9 displacement: [ 0.0099999856976940, 0.0000000000000000, 0.0000169128919651 ] forces: - [ -0.0000922700000000, -0.0000016500000000, -0.0000651700000000 ] - [ 0.0001246000000000, 0.0002382900000000, 0.0000182000000000 ] - [ 0.0000242300000000, -0.0002971500000000, -0.0000595700000000 ] - [ 0.0000743800000000, -0.0001918300000000, 0.0000172000000000 ] - [ -0.0004510300000000, 0.0001960700000000, 0.0001731900000000 ] - [ 0.0001743100000000, 0.0000395200000000, 0.0000449400000000 ] - [ -0.0000176700000000, -0.0000710500000000, -0.0001375100000000 ] - [ 0.0000886700000000, -0.0000263300000000, 0.0000874300000000 ] - [ -0.0161049700000000, -0.0003105600000000, 0.0000594300000000 ] - [ 0.0003058000000000, -0.0001811100000000, 0.0000673900000000 ] - [ 0.0000080900000000, -0.0000280200000000, -0.0003154000000000 ] - [ -0.0000409600000000, -0.0000772200000000, 0.0000367600000000 ] - [ -0.0007897900000000, -0.0004303700000000, 0.0005045100000000 ] - [ 0.0000189900000000, 0.0001186500000000, -0.0000964200000000 ] - [ 0.0001377500000000, 0.0001141300000000, -0.0001207800000000 ] - [ 0.0001487500000000, 0.0001366000000000, 0.0000928700000000 ] - [ -0.0005056200000000, 0.0000567700000000, -0.0000414700000000 ] - [ -0.0001071500000000, -0.0001066200000000, -0.0000146200000000 ] - [ 0.0013997400000000, 0.0009181200000000, -0.0006266100000000 ] - [ 0.0009765800000000, -0.0000909600000000, 0.0001013600000000 ] - [ 0.0001673900000000, 0.0001417100000000, 0.0000001800000000 ] - [ 0.0002513900000000, 0.0000388000000000, 0.0000411200000000 ] - [ -0.0001769800000000, 0.0002837000000000, -0.0002788700000000 ] - [ -0.0000738400000000, 0.0000749400000000, 0.0000291100000000 ] - [ 0.0002167900000000, 0.0003153800000000, -0.0001281100000000 ] - [ 0.0007435300000000, 0.0007489200000000, 0.0014114300000000 ] - [ 0.0000104800000000, -0.0002165800000000, 0.0001870400000000 ] - [ 0.0000591100000000, -0.0002127500000000, -0.0000965700000000 ] - [ 0.0006534100000000, -0.0000519400000000, 0.0001946700000000 ] - [ 0.0008102500000000, 0.0005482800000000, -0.0004461800000000 ] - [ 0.0000121500000000, -0.0000041600000000, -0.0000217500000000 ] - [ -0.0001192100000000, 0.0000170400000000, 0.0000201700000000 ] - [ 0.0002277000000000, -0.0002857100000000, 0.0000884300000000 ] - [ 0.0002290400000000, -0.0002275800000000, 0.0000207100000000 ] - [ -0.0003119900000000, -0.0001807600000000, -0.0000058000000000 ] - [ -0.0000463500000000, -0.0001160900000000, -0.0000656200000000 ] - [ -0.0000073400000000, -0.0002436000000000, -0.0008593100000000 ] - [ 0.0000189200000000, 0.0001567100000000, 0.0000172100000000 ] - [ 0.0000892300000000, 0.0001023300000000, 0.0000318000000000 ] - [ 0.0000892500000000, 0.0001439400000000, 0.0001173600000000 ] - [ -0.0001290300000000, -0.0001570300000000, -0.0002909100000000 ] - [ -0.0002118100000000, -0.0001456300000000, 0.0000892100000000 ] - [ -0.0002000400000000, 0.0003019900000000, 0.0003103000000000 ] - [ 0.0004978800000000, -0.0001098300000000, 0.0000438500000000 ] - [ 0.0002122800000000, 0.0001260300000000, -0.0001598200000000 ] - [ 0.0002557700000000, 0.0000748100000000, 0.0000981800000000 ] - [ -0.0002822600000000, 0.0004335100000000, 0.0007534600000000 ] - [ -0.0000895300000000, 0.0001088300000000, -0.0001181100000000 ] - [ -0.0026686000000000, -0.0041962600000000, 0.0027977800000000 ] - [ 0.0010008700000000, 0.0002664800000000, 0.0007386600000000 ] - [ -0.0005543200000000, -0.0000426800000000, -0.0009773800000000 ] - [ -0.0004346300000000, -0.0000676100000000, -0.0004958500000000 ] - [ 0.0005582500000000, -0.0000993100000000, 0.0006501900000000 ] - [ 0.0008249600000000, 0.0000718100000000, 0.0009564700000000 ] - [ -0.0012657800000000, -0.0000404500000000, -0.0002094900000000 ] - [ -0.0006112000000000, -0.0001275700000000, -0.0011970900000000 ] - [ 0.0011934800000000, -0.0030517600000000, -0.0017786600000000 ] - [ 0.0010865800000000, -0.0000014500000000, 0.0008910900000000 ] - [ -0.0024680900000000, -0.0008528000000000, -0.0018678200000000 ] - [ -0.0002670600000000, 0.0001336600000000, -0.0006990600000000 ] - [ 0.0003108200000000, -0.0001982000000000, 0.0005001500000000 ] - [ 0.0007413300000000, 0.0000708800000000, 0.0009543800000000 ] - [ -0.0009139700000000, -0.0010752300000000, -0.0030536800000000 ] - [ -0.0003044500000000, -0.0000124800000000, -0.0008520500000000 ] - [ 0.0012469800000000, 0.0014490000000000, 0.0005580900000000 ] - [ -0.0002220500000000, 0.0009844000000000, -0.0001737600000000 ] - [ 0.0003179500000000, -0.0007650900000000, 0.0003464600000000 ] - [ -0.0001440000000000, -0.0009781900000000, -0.0001132200000000 ] - [ 0.0008414100000000, 0.0009925300000000, 0.0002210000000000 ] - [ 0.0000734900000000, -0.0001373500000000, 0.0001181800000000 ] - [ -0.0000800300000000, 0.0004116800000000, 0.0002844600000000 ] - [ -0.0004885000000000, 0.0000042100000000, -0.0001478100000000 ] - [ 0.0005177600000000, 0.0004917900000000, 0.0000399200000000 ] - [ -0.0005093000000000, -0.0000291400000000, -0.0001061200000000 ] - [ 0.0003421300000000, 0.0001225900000000, 0.0002624600000000 ] - [ 0.0002350800000000, 0.0000059700000000, 0.0000386200000000 ] - [ 0.0001733000000000, 0.0003635200000000, -0.0001022400000000 ] - [ -0.0005742300000000, -0.0003506100000000, -0.0000744700000000 ] - [ 0.0003681400000000, -0.0003157200000000, 0.0001747800000000 ] - [ 0.0003274500000000, -0.0002329700000000, -0.0001544100000000 ] - [ 0.0004688900000000, 0.0000421800000000, -0.0004166700000000 ] - [ 0.0003199900000000, 0.0005692200000000, 0.0003910600000000 ] - [ -0.0003227400000000, 0.0003190900000000, 0.0000942200000000 ] - [ -0.0004938700000000, 0.0003326900000000, -0.0001688000000000 ] - [ 0.0022322100000000, 0.0008257700000000, -0.0014831700000000 ] - [ -0.0004095200000000, -0.0005096100000000, -0.0002823000000000 ] - [ -0.0000171200000000, -0.0005311700000000, 0.0004931600000000 ] - [ -0.0002323600000000, -0.0004133600000000, 0.0001185800000000 ] - [ 0.0004140500000000, 0.0004816800000000, 0.0002006700000000 ] - [ -0.0002794100000000, 0.0005779200000000, 0.0005222000000000 ] - [ 0.0001058300000000, 0.0004996300000000, -0.0002414200000000 ] - [ -0.0001547700000000, 0.0004741200000000, -0.0004015000000000 ] - [ -0.0000907500000000, 0.0010065800000000, 0.0000277200000000 ] - [ 0.0005635400000000, 0.0015345200000000, -0.0004228300000000 ] - [ -0.0000003600000000, -0.0009620000000000, -0.0002098300000000 ] - [ 0.0000516300000000, -0.0009463900000000, 0.0001477900000000 ] - [ 0.0038578400000000, 0.0009978100000000, 0.0000735200000000 ] - [ 0.0000236700000000, -0.0003478300000000, 0.0001645000000000 ] - [ -0.0003524200000000, -0.0000272100000000, -0.0000239900000000 ] - [ -0.0003065000000000, -0.0000268500000000, -0.0004298600000000 ] - [ -0.0002402100000000, 0.0003050200000000, -0.0003873900000000 ] - [ -0.0004212600000000, -0.0000128600000000, -0.0000047200000000 ] - [ 0.0003882200000000, 0.0000772300000000, 0.0001910100000000 ] - [ 0.0002660400000000, 0.0000170200000000, 0.0000496400000000 ] - [ 0.0067846600000000, -0.0011420700000000, 0.0026563600000000 ] - [ -0.0006896500000000, -0.0004832900000000, -0.0000667300000000 ] - [ 0.0007804200000000, -0.0004442300000000, 0.0006882200000000 ] - [ 0.0002908100000000, -0.0003377700000000, -0.0000053200000000 ] - [ 0.0018836100000000, 0.0023448100000000, -0.0003039500000000 ] - [ 0.0001873700000000, 0.0002902300000000, -0.0000291400000000 ] - [ -0.0003355900000000, 0.0002314400000000, 0.0002924200000000 ] - [ -0.0004397500000000, 0.0002994000000000, -0.0001388100000000 ] - [ -0.0006282500000000, 0.0001352300000000, 0.0003756200000000 ] - [ -0.0004651000000000, -0.0006790400000000, -0.0004501300000000 ] - [ 0.0007782200000000, -0.0004965000000000, 0.0000653100000000 ] - [ -0.0003317100000000, -0.0005534000000000, 0.0004089500000000 ] - [ 0.0001228800000000, 0.0006652100000000, 0.0007804000000000 ] - [ -0.0003944000000000, 0.0004610600000000, 0.0002037000000000 ] - [ 0.0002129500000000, 0.0005125800000000, -0.0003744100000000 ] - [ -0.0000495400000000, 0.0004489500000000, -0.0003426000000000 ]- atom: 9 displacement: [ -0.0099999856976940, 0.0000000000000000, -0.0000169128919651 ] forces: - [ 0.0000938100000000, 0.0004549000000000, 0.0000646900000000 ] - [ -0.0001244800000000, 0.0002142000000000, -0.0000185200000000 ] - [ -0.0000242100000000, -0.0001526800000000, 0.0000604900000000 ] - [ -0.0000747200000000, -0.0002596200000000, -0.0000170600000000 ] - [ 0.0004533800000000, -0.0001929600000000, -0.0001725000000000 ] - [ -0.0001745800000000, -0.0000390900000000, -0.0000453100000000 ] - [ 0.0000174300000000, 0.0000717000000000, 0.0001376500000000 ] - [ -0.0000887200000000, 0.0000266700000000, -0.0000874200000000 ] - [ 0.0165270300000000, -0.0000844300000000, 0.0001138100000000 ] - [ -0.0000832000000000, -0.0000800600000000, 0.0000437800000000 ] - [ -0.0002302200000000, -0.0002299100000000, 0.0002039200000000 ] - [ -0.0001807800000000, -0.0001835200000000, -0.0001455900000000 ] - [ 0.0005678000000000, 0.0006910000000000, -0.0006203300000000 ] - [ -0.0002412400000000, 0.0001440800000000, -0.0000137700000000 ] - [ 0.0000850500000000, 0.0001434800000000, 0.0002352400000000 ] - [ 0.0000712700000000, 0.0001259300000000, 0.0000138000000000 ] - [ 0.0000508200000000, -0.0002313100000000, -0.0000140500000000 ] - [ -0.0003527100000000, -0.0000635300000000, -0.0000341600000000 ] - [ -0.0009751600000000, -0.0011032600000000, 0.0006904000000000 ] - [ -0.0005340000000000, -0.0000849300000000, -0.0000458200000000 ] - [ 0.0002785600000000, 0.0000377300000000, 0.0000560300000000 ] - [ 0.0001952300000000, 0.0001379400000000, 0.0000121000000000 ] - [ -0.0002680000000000, -0.0001090700000000, 0.0002221200000000 ] - [ -0.0003828400000000, 0.0000962000000000, -0.0000815800000000 ] - [ -0.0002166600000000, 0.0001366500000000, 0.0001280300000000 ] - [ -0.0007388200000000, -0.0002934600000000, -0.0014012800000000 ] - [ -0.0000108400000000, -0.0002362000000000, -0.0001872400000000 ] - [ -0.0000599800000000, -0.0002387000000000, 0.0000971300000000 ] - [ -0.0006525300000000, 0.0000519400000000, -0.0001945100000000 ] - [ -0.0008025900000000, -0.0005421500000000, 0.0004405800000000 ] - [ -0.0000120600000000, 0.0000043700000000, 0.0000218600000000 ] - [ 0.0001190000000000, -0.0000165600000000, -0.0000199600000000 ] - [ -0.0000046500000000, 0.0000256800000000, 0.0000250300000000 ] - [ -0.0000067900000000, -0.0000322800000000, 0.0000910600000000 ] - [ 0.0000875600000000, -0.0000752800000000, -0.0001091000000000 ] - [ -0.0001740300000000, -0.0001460400000000, -0.0000411700000000 ] - [ -0.0002173200000000, 0.0005000700000000, 0.0007380800000000 ] - [ -0.0002426400000000, 0.0001047300000000, -0.0001301600000000 ] - [ 0.0001319100000000, 0.0001604000000000, 0.0000759900000000 ] - [ 0.0001328600000000, 0.0001141800000000, -0.0000043900000000 ] - [ -0.0003172300000000, -0.0000214200000000, 0.0002355100000000 ] - [ -0.0002323200000000, -0.0000335800000000, -0.0001447000000000 ] - [ 0.0006447300000000, -0.0004785600000000, -0.0002560300000000 ] - [ -0.0000413700000000, -0.0000606000000000, 0.0000074300000000 ] - [ 0.0002410300000000, 0.0000483400000000, 0.0002130200000000 ] - [ 0.0002047400000000, 0.0000955200000000, -0.0000489800000000 ] - [ -0.0001623100000000, -0.0002598400000000, -0.0008123300000000 ] - [ -0.0003569300000000, 0.0000655100000000, 0.0000632600000000 ] - [ 0.0039258700000000, 0.0041991900000000, -0.0011328100000000 ] - [ 0.0002781800000000, -0.0002479100000000, 0.0009224100000000 ] - [ -0.0007262900000000, 0.0000622500000000, -0.0006831400000000 ] - [ -0.0008448300000000, 0.0000865900000000, -0.0011641700000000 ] - [ 0.0007207300000000, 0.0000807700000000, 0.0010109100000000 ] - [ 0.0004551600000000, -0.0000908700000000, 0.0007037700000000 ] - [ -0.0000114600000000, 0.0000204500000000, -0.0014541700000000 ] - [ -0.0006687700000000, 0.0001078100000000, -0.0004641700000000 ] - [ 0.0000788100000000, 0.0030818000000000, 0.0034496100000000 ] - [ 0.0001948200000000, 0.0000198100000000, 0.0007683700000000 ] - [ 0.0011892500000000, 0.0008722200000000, 0.0002075700000000 ] - [ -0.0010130200000000, -0.0001144100000000, -0.0009612400000000 ] - [ 0.0009702900000000, 0.0001797000000000, 0.0011621300000000 ] - [ 0.0005382400000000, -0.0000895300000000, 0.0007063500000000 ] - [ -0.0003769400000000, 0.0010544800000000, 0.0013945100000000 ] - [ -0.0009746800000000, -0.0000062100000000, -0.0008088700000000 ] - [ -0.0012642300000000, 0.0005424800000000, -0.0005404600000000 ] - [ 0.0002196800000000, 0.0010021800000000, 0.0001789500000000 ] - [ -0.0003164900000000, -0.0012188400000000, -0.0003541800000000 ] - [ 0.0001455200000000, -0.0010077000000000, 0.0001069400000000 ] - [ -0.0002089200000000, -0.0010677700000000, -0.0000055100000000 ] - [ 0.0005609700000000, 0.0000653700000000, 0.0000999000000000 ] - [ -0.0005547800000000, -0.0004851000000000, -0.0005028900000000 ] - [ -0.0001475700000000, -0.0000759300000000, -0.0000699900000000 ] - [ -0.0011514500000000, -0.0004041400000000, -0.0002290500000000 ] - [ -0.0001268200000000, 0.0001012300000000, -0.0001113900000000 ] - [ 0.0002930000000000, -0.0000499800000000, -0.0000467800000000 ] - [ 0.0004000100000000, 0.0000664500000000, 0.0001785100000000 ] - [ -0.0009746100000000, -0.0009843900000000, -0.0000116700000000 ] - [ -0.0002304900000000, -0.0002731900000000, -0.0000407700000000 ] - [ 0.0004363500000000, -0.0003080400000000, -0.0000605800000000 ] - [ 0.0004769500000000, -0.0003906600000000, 0.0002682800000000 ] - [ 0.0003346800000000, 0.0005849400000000, 0.0005344000000000 ] - [ 0.0004840400000000, 0.0000557200000000, -0.0002756500000000 ] - [ -0.0004819900000000, 0.0003053800000000, -0.0002092800000000 ] - [ -0.0003115000000000, 0.0002917300000000, 0.0000535700000000 ] - [ -0.0022027400000000, -0.0017886900000000, 0.0007587200000000 ] - [ 0.0004266400000000, -0.0004700400000000, -0.0004320500000000 ] - [ -0.0000002100000000, -0.0004483500000000, 0.0002204700000000 ] - [ 0.0002146800000000, -0.0005661400000000, 0.0005959100000000 ] - [ -0.0004332500000000, 0.0004983700000000, 0.0005141600000000 ] - [ 0.0002624300000000, 0.0004028000000000, 0.0001918500000000 ] - [ -0.0000883400000000, 0.0004806000000000, -0.0004739000000000 ] - [ 0.0001715900000000, 0.0005062900000000, -0.0003131900000000 ] - [ 0.0000886400000000, 0.0009797400000000, -0.0000223800000000 ] - [ -0.0005641100000000, 0.0004564100000000, 0.0004266400000000 ] - [ 0.0000019500000000, -0.0010233600000000, 0.0002043600000000 ] - [ -0.0000499900000000, -0.0010393300000000, -0.0001537300000000 ] - [ -0.0030360000000000, -0.0011316500000000, 0.0001732500000000 ] - [ 0.0006123800000000, 0.0002761800000000, 0.0000527900000000 ] - [ -0.0002836300000000, -0.0000446500000000, -0.0001937900000000 ] - [ -0.0003287400000000, -0.0000445600000000, 0.0002113600000000 ] - [ -0.0003951500000000, -0.0002323400000000, 0.0001704200000000 ] - [ -0.0002138100000000, 0.0000861500000000, -0.0002128800000000 ] - [ 0.0002474800000000, -0.0000050300000000, 0.0000260100000000 ] - [ 0.0003690700000000, 0.0000555600000000, 0.0001675700000000 ] - [ -0.0079114800000000, 0.0006285900000000, -0.0028634300000000 ] - [ -0.0001157500000000, -0.0001401800000000, -0.0000477000000000 ] - [ 0.0000240500000000, -0.0001787600000000, -0.0005755900000000 ] - [ 0.0005136100000000, -0.0002859800000000, 0.0001196400000000 ] - [ -0.0010812800000000, -0.0016980800000000, 0.0003998900000000 ] - [ 0.0006166200000000, 0.0003344900000000, 0.0001441000000000 ] - [ -0.0004697700000000, 0.0003931300000000, -0.0004082400000000 ] - [ -0.0003653000000000, 0.0003249900000000, 0.0000236500000000 ] - [ 0.0006454400000000, -0.0011152200000000, -0.0010898600000000 ] - [ 0.0004797500000000, -0.0003019600000000, -0.0002641700000000 ] - [ -0.0007945400000000, -0.0004831400000000, 0.0006488900000000 ] - [ 0.0003142100000000, -0.0004263200000000, 0.0003053300000000 ] - [ -0.0001372000000000, 0.0003141300000000, -0.0000657300000000 ] - [ 0.0003766000000000, 0.0005193100000000, 0.0005101700000000 ] - [ -0.0001972400000000, 0.0004675800000000, -0.0003404700000000 ] - [ 0.0000674100000000, 0.0005314000000000, -0.0003725800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004844400000000, 0.0008562000000000, -0.0000802700000000 ] - [ -0.0000806300000000, 0.0002708700000000, 0.0000195300000000 ] - [ 0.0000221500000000, -0.0000485300000000, 0.0001132400000000 ] - [ -0.0000089900000000, -0.0002267400000000, -0.0000215300000000 ] - [ 0.0004006000000000, 0.0013757000000000, 0.0006944200000000 ] - [ -0.0000423900000000, 0.0000056100000000, 0.0000032400000000 ] - [ 0.0000042400000000, 0.0000651000000000, -0.0000473100000000 ] - [ -0.0000534300000000, 0.0000208800000000, -0.0000641700000000 ] - [ -0.0000375500000000, -0.0179362300000000, 0.0045073400000000 ] - [ 0.0000589200000000, -0.0001291600000000, 0.0000564300000000 ] - [ -0.0002123100000000, -0.0003447700000000, 0.0000898900000000 ] - [ -0.0001637800000000, -0.0002100900000000, -0.0001076100000000 ] - [ -0.0006734600000000, 0.0006566800000000, -0.0005371000000000 ] - [ -0.0001219400000000, 0.0001074700000000, -0.0000337500000000 ] - [ 0.0001251600000000, 0.0001827200000000, 0.0000786800000000 ] - [ 0.0001050800000000, 0.0001363300000000, 0.0000392300000000 ] - [ -0.0000738900000000, -0.0005676300000000, -0.0006484700000000 ] - [ -0.0002829800000000, -0.0001023000000000, -0.0000225500000000 ] - [ 0.0012219100000000, -0.0004295000000000, -0.0000651000000000 ] - [ -0.0001561500000000, -0.0000557300000000, 0.0000451900000000 ] - [ 0.0002116500000000, 0.0001304200000000, 0.0000225400000000 ] - [ 0.0002471900000000, 0.0001285600000000, -0.0000255700000000 ] - [ -0.0001325500000000, 0.0006681700000000, -0.0000687100000000 ] - [ -0.0002487900000000, 0.0000929700000000, -0.0000384000000000 ] - [ -0.0001136800000000, 0.0001563500000000, 0.0000483500000000 ] - [ 0.0005078800000000, -0.0003774400000000, 0.0002021200000000 ] - [ -0.0000311300000000, -0.0002031400000000, -0.0000417700000000 ] - [ 0.0000875400000000, -0.0002250200000000, -0.0000188200000000 ] - [ -0.0002022700000000, 0.0000923700000000, -0.0000982000000000 ] - [ 0.0006190700000000, -0.0003622200000000, 0.0001630300000000 ] - [ -0.0000545300000000, -0.0000196300000000, -0.0000101600000000 ] - [ 0.0000991100000000, -0.0001056300000000, 0.0000497900000000 ] - [ 0.0000110400000000, 0.0000311800000000, -0.0000299600000000 ] - [ -0.0000443000000000, 0.0000315900000000, 0.0001415900000000 ] - [ -0.0000592200000000, 0.0001464100000000, -0.0001840500000000 ] - [ -0.0001252800000000, -0.0001160100000000, -0.0000498700000000 ] - [ -0.0004825600000000, 0.0002277300000000, 0.0003694600000000 ] - [ -0.0000849100000000, 0.0000759600000000, -0.0000678600000000 ] - [ 0.0000976600000000, 0.0001109900000000, 0.0000433100000000 ] - [ 0.0001401000000000, 0.0001104000000000, -0.0000326400000000 ] - [ -0.0003049500000000, 0.0000263500000000, 0.0000377000000000 ] - [ -0.0001973700000000, 0.0000754700000000, -0.0000598500000000 ] - [ 0.0007545500000000, 0.0014802200000000, 0.0003744600000000 ] - [ 0.0001437700000000, -0.0000536200000000, 0.0000262100000000 ] - [ 0.0002115000000000, 0.0000088400000000, 0.0000292000000000 ] - [ 0.0001998100000000, 0.0000690000000000, -0.0000075500000000 ] - [ 0.0000368400000000, -0.0001594000000000, -0.0000859900000000 ] - [ -0.0002087900000000, 0.0000758800000000, 0.0000230300000000 ] - [ -0.0032928200000000, 0.0027631600000000, 0.0009995800000000 ] - [ 0.0005308800000000, -0.0001171700000000, 0.0008963000000000 ] - [ -0.0002775700000000, 0.0001937000000000, -0.0008784500000000 ] - [ -0.0008982700000000, -0.0002219500000000, -0.0014167300000000 ] - [ 0.0006651100000000, 0.0001942700000000, 0.0007756000000000 ] - [ 0.0006426700000000, 0.0000595300000000, 0.0008221300000000 ] - [ -0.0007636700000000, 0.0003785800000000, -0.0006125600000000 ] - [ -0.0006102400000000, 0.0003301400000000, -0.0006968200000000 ] - [ -0.0008677300000000, 0.0012045300000000, 0.0009987600000000 ] - [ 0.0007546600000000, -0.0001621300000000, 0.0006748900000000 ] - [ -0.0004006200000000, 0.0005869400000000, 0.0000331600000000 ] - [ -0.0007691000000000, -0.0000111100000000, -0.0008157700000000 ] - [ 0.0004659000000000, -0.0005171100000000, 0.0007087900000000 ] - [ 0.0006888300000000, -0.0000809400000000, 0.0007612600000000 ] - [ -0.0015353700000000, -0.0048870900000000, -0.0034024600000000 ] - [ -0.0007431900000000, -0.0000209700000000, -0.0008237900000000 ] - [ 0.0003605300000000, 0.0008448500000000, -0.0006557300000000 ] - [ 0.0000089000000000, 0.0010401000000000, 0.0000244500000000 ] - [ 0.0002653900000000, -0.0000129100000000, 0.0002729000000000 ] - [ 0.0000250500000000, -0.0009862900000000, 0.0000251900000000 ] - [ 0.0006345100000000, -0.0009408900000000, 0.0000806800000000 ] - [ 0.0003067100000000, -0.0000388200000000, 0.0001234500000000 ] - [ -0.0003243000000000, -0.0004005600000000, -0.0002298600000000 ] - [ -0.0002603600000000, -0.0000853600000000, -0.0001184200000000 ] - [ 0.0002896700000000, 0.0033160700000000, 0.0029043700000000 ] - [ -0.0002689100000000, 0.0000675900000000, -0.0001119200000000 ] - [ 0.0003032200000000, 0.0002585300000000, 0.0000341000000000 ] - [ 0.0003243000000000, 0.0000917400000000, 0.0001765300000000 ] - [ 0.0000352400000000, -0.0011623500000000, -0.0006020200000000 ] - [ -0.0003842400000000, -0.0003250300000000, -0.0000598700000000 ] - [ 0.0003653500000000, -0.0004127200000000, 0.0001164600000000 ] - [ 0.0004311000000000, -0.0004152700000000, 0.0003387500000000 ] - [ 0.0002149000000000, -0.0000564800000000, -0.0002113000000000 ] - [ 0.0004525800000000, 0.0001755900000000, -0.0001128600000000 ] - [ -0.0004589200000000, 0.0002116600000000, 0.0000700600000000 ] - [ -0.0003874900000000, 0.0003044500000000, -0.0000468800000000 ] - [ 0.0017218800000000, 0.0047925300000000, -0.0036781000000000 ] - [ 0.0001610400000000, -0.0004710800000000, -0.0004065100000000 ] - [ -0.0003479600000000, -0.0005237400000000, 0.0005038000000000 ] - [ 0.0002355900000000, -0.0004439800000000, 0.0005265200000000 ] - [ 0.0000557900000000, 0.0003144200000000, 0.0003435200000000 ] - [ -0.0000450100000000, 0.0003994900000000, 0.0003379400000000 ] - [ -0.0000339000000000, 0.0003946700000000, -0.0003358000000000 ] - [ 0.0000382900000000, 0.0004751600000000, -0.0003337900000000 ] - [ -0.0000461800000000, 0.0009559100000000, -0.0000399100000000 ] - [ 0.0007709800000000, 0.0007152300000000, 0.0003942000000000 ] - [ 0.0000139800000000, -0.0010846800000000, -0.0000377400000000 ] - [ 0.0000001700000000, -0.0010704700000000, -0.0000250200000000 ] - [ 0.0002750800000000, 0.0011106800000000, -0.0000215800000000 ] - [ 0.0003875400000000, 0.0001504800000000, 0.0000703500000000 ] - [ -0.0004437800000000, 0.0000619400000000, -0.0000816400000000 ] - [ -0.0002051700000000, 0.0001112200000000, 0.0001748700000000 ] - [ -0.0003089300000000, -0.0001522800000000, -0.0000602800000000 ] - [ -0.0003737700000000, -0.0002728300000000, -0.0001702900000000 ] - [ 0.0002922500000000, -0.0000505900000000, 0.0000891200000000 ] - [ 0.0003369100000000, -0.0000081400000000, 0.0001210500000000 ] - [ -0.0021247900000000, 0.0006394800000000, -0.0006141500000000 ] - [ -0.0003079200000000, -0.0001447500000000, -0.0000905000000000 ] - [ 0.0002518800000000, -0.0001445200000000, -0.0002557500000000 ] - [ 0.0004365500000000, -0.0002856000000000, 0.0000708100000000 ] - [ 0.0023085200000000, 0.0060700700000000, -0.0012195300000000 ] - [ 0.0004725600000000, 0.0003240100000000, 0.0000866700000000 ] - [ -0.0003064500000000, 0.0002678600000000, 0.0001517900000000 ] - [ -0.0004243900000000, 0.0003418300000000, -0.0000220800000000 ] - [ 0.0002556700000000, -0.0006635400000000, -0.0003781500000000 ] - [ -0.0002038100000000, -0.0004623500000000, -0.0004099700000000 ] - [ -0.0002247800000000, -0.0007888400000000, -0.0002015800000000 ] - [ 0.0001232300000000, -0.0004754500000000, 0.0003308500000000 ] - [ -0.0000402800000000, 0.0013707400000000, 0.0006898200000000 ] - [ 0.0001208200000000, 0.0005049200000000, 0.0004160900000000 ] - [ 0.0001166200000000, 0.0006197200000000, -0.0003592700000000 ] - [ -0.0000533900000000, 0.0005125500000000, -0.0003384700000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004820700000000, -0.0004029200000000, 0.0000813300000000 ] - [ 0.0000808700000000, 0.0001815400000000, -0.0000196600000000 ] - [ -0.0000219900000000, -0.0004014100000000, -0.0001119200000000 ] - [ 0.0000089100000000, -0.0002241600000000, 0.0000219000000000 ] - [ -0.0004038400000000, -0.0013904200000000, -0.0007010400000000 ] - [ 0.0000423400000000, -0.0000049400000000, -0.0000032600000000 ] - [ -0.0000040400000000, -0.0000646300000000, 0.0000475700000000 ] - [ 0.0000535400000000, -0.0000202700000000, 0.0000642000000000 ] - [ 0.0001921300000000, 0.0177582400000000, -0.0044036000000000 ] - [ 0.0001622500000000, -0.0001335600000000, 0.0000521300000000 ] - [ -0.0000098000000000, 0.0000867800000000, -0.0002015500000000 ] - [ -0.0000577800000000, -0.0000500000000000, -0.0000020300000000 ] - [ 0.0004467500000000, -0.0003929200000000, 0.0004187600000000 ] - [ -0.0000990500000000, 0.0001566900000000, -0.0000746200000000 ] - [ 0.0000968600000000, 0.0000769000000000, 0.0000326400000000 ] - [ 0.0001156200000000, 0.0001256600000000, 0.0000691100000000 ] - [ -0.0003699800000000, 0.0003895500000000, 0.0005919200000000 ] - [ -0.0001696700000000, -0.0000738100000000, -0.0000312500000000 ] - [ -0.0007729100000000, 0.0002595000000000, 0.0001213600000000 ] - [ 0.0006009100000000, -0.0001193800000000, 0.0000113200000000 ] - [ 0.0002408500000000, 0.0000458200000000, 0.0000295800000000 ] - [ 0.0002142200000000, 0.0000398600000000, 0.0000714400000000 ] - [ -0.0003210900000000, -0.0004981000000000, 0.0000168500000000 ] - [ -0.0002128500000000, 0.0000715500000000, -0.0000078600000000 ] - [ 0.0001141600000000, 0.0002959900000000, -0.0000486600000000 ] - [ -0.0005109500000000, 0.0008262500000000, -0.0002045600000000 ] - [ 0.0000311500000000, -0.0002482400000000, 0.0000423100000000 ] - [ -0.0000876200000000, -0.0002266300000000, 0.0000191800000000 ] - [ 0.0002037300000000, -0.0000916300000000, 0.0000986000000000 ] - [ -0.0006190800000000, 0.0003618300000000, -0.0001632500000000 ] - [ 0.0000545500000000, 0.0000201100000000, 0.0000104000000000 ] - [ -0.0000990500000000, 0.0001058500000000, -0.0000491900000000 ] - [ 0.0002088500000000, -0.0002947300000000, 0.0001389700000000 ] - [ 0.0002659700000000, -0.0002937300000000, -0.0000327800000000 ] - [ -0.0001631200000000, -0.0004045600000000, 0.0000727300000000 ] - [ -0.0000951900000000, -0.0001455800000000, -0.0000577000000000 ] - [ 0.0002605300000000, 0.0000358900000000, -0.0004819500000000 ] - [ -0.0001359500000000, 0.0001895200000000, -0.0000393300000000 ] - [ 0.0001242800000000, 0.0001511900000000, 0.0000663000000000 ] - [ 0.0000819700000000, 0.0001498300000000, 0.0001437600000000 ] - [ -0.0001453400000000, -0.0002011200000000, -0.0000913900000000 ] - [ -0.0002571000000000, -0.0002490600000000, 0.0000073000000000 ] - [ -0.0002938000000000, -0.0016364000000000, -0.0003193800000000 ] - [ 0.0003149900000000, -0.0001152800000000, 0.0000239000000000 ] - [ 0.0002361600000000, 0.0001667200000000, 0.0000241000000000 ] - [ 0.0002584900000000, 0.0001018100000000, 0.0000567300000000 ] - [ -0.0004914800000000, 0.0003280800000000, 0.0000366700000000 ] - [ -0.0002423200000000, 0.0000958300000000, -0.0000756100000000 ] - [ 0.0046034900000000, -0.0027644300000000, 0.0006756800000000 ] - [ 0.0007492200000000, 0.0001368300000000, 0.0007651900000000 ] - [ -0.0010043100000000, -0.0001744500000000, -0.0007823900000000 ] - [ -0.0003819000000000, 0.0002415700000000, -0.0002448200000000 ] - [ 0.0006152200000000, -0.0002126600000000, 0.0008859000000000 ] - [ 0.0006384000000000, -0.0000782000000000, 0.0008389400000000 ] - [ -0.0005157300000000, -0.0003993400000000, -0.0010511000000000 ] - [ -0.0006694200000000, -0.0003483600000000, -0.0009638200000000 ] - [ 0.0021307000000000, -0.0011952600000000, 0.0006616500000000 ] - [ 0.0005267900000000, 0.0001813200000000, 0.0009856200000000 ] - [ -0.0008876000000000, -0.0005689200000000, -0.0016955500000000 ] - [ -0.0005115500000000, 0.0000306800000000, -0.0008451300000000 ] - [ 0.0008143300000000, 0.0004962400000000, 0.0009521800000000 ] - [ 0.0005924800000000, 0.0000626500000000, 0.0009003200000000 ] - [ 0.0002503600000000, 0.0048540500000000, 0.0017515500000000 ] - [ -0.0005364500000000, 0.0000025300000000, -0.0008373200000000 ] - [ -0.0003596100000000, 0.0011442400000000, 0.0006649000000000 ] - [ -0.0000109000000000, 0.0009451200000000, -0.0000188100000000 ] - [ -0.0002622200000000, -0.0019699400000000, -0.0002757600000000 ] - [ -0.0000234100000000, -0.0009976900000000, -0.0000313400000000 ] - [ 0.0000088900000000, 0.0008670900000000, 0.0001350500000000 ] - [ 0.0003280900000000, -0.0000318400000000, 0.0000939800000000 ] - [ -0.0003099400000000, 0.0003312600000000, 0.0000140600000000 ] - [ -0.0003749900000000, 0.0000148300000000, -0.0000983600000000 ] - [ -0.0009249000000000, -0.0032477800000000, -0.0031728100000000 ] - [ -0.0003666200000000, 0.0000037500000000, -0.0001049300000000 ] - [ 0.0003319500000000, -0.0001862000000000, 0.0001814600000000 ] - [ 0.0003106900000000, -0.0000199500000000, 0.0000403300000000 ] - [ -0.0008437800000000, 0.0005394700000000, 0.0004849900000000 ] - [ -0.0004206800000000, -0.0002987600000000, -0.0000571100000000 ] - [ 0.0004402700000000, -0.0002108700000000, 0.0000000700000000 ] - [ 0.0003744300000000, -0.0002085300000000, -0.0002222900000000 ] - [ 0.0005919800000000, 0.0006829700000000, 0.0003317100000000 ] - [ 0.0003523100000000, 0.0004487700000000, 0.0002293000000000 ] - [ -0.0003464000000000, 0.0004135400000000, -0.0001867900000000 ] - [ -0.0004182000000000, 0.0003204200000000, -0.0000698100000000 ] - [ -0.0017459900000000, -0.0059980600000000, 0.0031263900000000 ] - [ -0.0001454500000000, -0.0005080100000000, -0.0003080100000000 ] - [ 0.0003336600000000, -0.0004549300000000, 0.0002106100000000 ] - [ -0.0002506200000000, -0.0005349400000000, 0.0001892500000000 ] - [ -0.0000720700000000, 0.0006656500000000, 0.0003723100000000 ] - [ 0.0000299700000000, 0.0005807300000000, 0.0003765200000000 ] - [ 0.0000494800000000, 0.0005852000000000, -0.0003795000000000 ] - [ -0.0000228900000000, 0.0005050300000000, -0.0003810900000000 ] - [ 0.0000448300000000, 0.0010291500000000, 0.0000457800000000 ] - [ -0.0007740500000000, 0.0012700500000000, -0.0003870400000000 ] - [ -0.0000118400000000, -0.0008983800000000, 0.0000324900000000 ] - [ 0.0000014400000000, -0.0009132600000000, 0.0000190900000000 ] - [ 0.0003678800000000, -0.0011883600000000, 0.0002394100000000 ] - [ 0.0002478900000000, -0.0002213300000000, 0.0001465900000000 ] - [ -0.0001912300000000, -0.0001325400000000, -0.0001351700000000 ] - [ -0.0004303000000000, -0.0001820300000000, -0.0003914100000000 ] - [ -0.0003255800000000, 0.0002255500000000, -0.0001561800000000 ] - [ -0.0002612900000000, 0.0003448900000000, -0.0000462700000000 ] - [ 0.0003432300000000, 0.0001219500000000, 0.0001275100000000 ] - [ 0.0002983100000000, 0.0000799100000000, 0.0000957800000000 ] - [ 0.0013136800000000, -0.0012688800000000, 0.0004975300000000 ] - [ -0.0004978300000000, -0.0004788900000000, -0.0000258200000000 ] - [ 0.0005545900000000, -0.0004794000000000, 0.0003728700000000 ] - [ 0.0003689100000000, -0.0003382500000000, 0.0000458400000000 ] - [ -0.0014159600000000, -0.0052869800000000, 0.0012083800000000 ] - [ 0.0003325600000000, 0.0003011000000000, 0.0000301700000000 ] - [ -0.0004986300000000, 0.0003571000000000, -0.0002673700000000 ] - [ -0.0003812600000000, 0.0002829000000000, -0.0000947300000000 ] - [ -0.0002414100000000, -0.0003122400000000, -0.0003342900000000 ] - [ 0.0002181200000000, -0.0005164600000000, -0.0003044600000000 ] - [ 0.0002106600000000, -0.0001901200000000, 0.0009128200000000 ] - [ -0.0001387200000000, -0.0005036200000000, 0.0003843500000000 ] - [ 0.0000237900000000, -0.0003876300000000, 0.0000267600000000 ] - [ -0.0001366000000000, 0.0004752000000000, 0.0002983700000000 ] - [ -0.0001014000000000, 0.0003606700000000, -0.0003560300000000 ] - [ 0.0000691100000000, 0.0004676200000000, -0.0003766700000000 ]- atom: 9 displacement: [ -0.0025106786449309, 0.0000000000000000, 0.0096796948682222 ] forces: - [ -0.0002502300000000, 0.0001612700000000, 0.0000935500000000 ] - [ 0.0000231300000000, 0.0001959200000000, -0.0000144400000000 ] - [ 0.0000089200000000, 0.0002763100000000, 0.0005043100000000 ] - [ -0.0000085600000000, -0.0002512200000000, 0.0000143800000000 ] - [ 0.0002259700000000, 0.0006148900000000, -0.0008203700000000 ] - [ -0.0000406300000000, -0.0000064700000000, -0.0000384900000000 ] - [ -0.0000759100000000, 0.0001628100000000, 0.0002804400000000 ] - [ 0.0000553800000000, -0.0000010200000000, 0.0000458700000000 ] - [ 0.0041759700000000, 0.0042819400000000, -0.0160417000000000 ] - [ 0.0000714300000000, -0.0001169500000000, 0.0000331800000000 ] - [ -0.0003931200000000, -0.0002968600000000, 0.0004472600000000 ] - [ -0.0000404800000000, -0.0000919600000000, -0.0000273800000000 ] - [ 0.0006027300000000, -0.0001924000000000, -0.0002295300000000 ] - [ -0.0001815100000000, 0.0001546600000000, -0.0000834800000000 ] - [ -0.0000667700000000, 0.0001085800000000, 0.0004638800000000 ] - [ 0.0001392100000000, 0.0001429500000000, 0.0000773200000000 ] - [ -0.0001903500000000, -0.0004431000000000, 0.0007338600000000 ] - [ -0.0002258000000000, -0.0000836500000000, -0.0000060700000000 ] - [ -0.0007317800000000, -0.0004794000000000, -0.0001778500000000 ] - [ 0.0002254800000000, -0.0000712100000000, 0.0000279600000000 ] - [ 0.0003037900000000, -0.0000329200000000, 0.0002052900000000 ] - [ 0.0002323700000000, 0.0000791100000000, 0.0000981400000000 ] - [ -0.0003832500000000, -0.0003588900000000, 0.0001372000000000 ] - [ -0.0002318000000000, 0.0000862700000000, -0.0000515800000000 ] - [ -0.0001527800000000, 0.0001836500000000, 0.0000209900000000 ] - [ 0.0012230700000000, 0.0003132500000000, 0.0003598700000000 ] - [ 0.0000956700000000, -0.0002580700000000, -0.0000482300000000 ] - [ -0.0001935900000000, -0.0003942700000000, 0.0001837000000000 ] - [ -0.0001096200000000, -0.0000122800000000, -0.0000677800000000 ] - [ -0.0006902800000000, -0.0000020000000000, -0.0003022800000000 ] - [ 0.0000582200000000, -0.0000040200000000, 0.0001225300000000 ] - [ 0.0001277900000000, -0.0000180200000000, 0.0002281300000000 ] - [ 0.0000464000000000, -0.0000074800000000, -0.0000855300000000 ] - [ 0.0001136400000000, -0.0001876200000000, -0.0000682100000000 ] - [ -0.0000139500000000, 0.0000094800000000, 0.0001603100000000 ] - [ -0.0001383400000000, -0.0001389300000000, -0.0000092500000000 ] - [ -0.0009082500000000, 0.0006342500000000, -0.0002968900000000 ] - [ -0.0000723400000000, 0.0001112500000000, -0.0000968700000000 ] - [ 0.0001756100000000, 0.0002236600000000, 0.0002021900000000 ] - [ 0.0000949200000000, 0.0001375700000000, 0.0001831300000000 ] - [ -0.0004772600000000, -0.0000512400000000, 0.0001412600000000 ] - [ -0.0000419800000000, -0.0001122800000000, -0.0000136100000000 ] - [ 0.0005556200000000, -0.0000322200000000, -0.0006845500000000 ] - [ 0.0001096200000000, -0.0000706200000000, 0.0000110800000000 ] - [ 0.0000720500000000, 0.0000744400000000, 0.0004781900000000 ] - [ 0.0003148900000000, 0.0000912300000000, 0.0000461700000000 ] - [ 0.0006721500000000, -0.0000471800000000, -0.0000587100000000 ] - [ -0.0004353700000000, 0.0001387200000000, -0.0000604300000000 ] - [ 0.0035514900000000, -0.0002285500000000, -0.0007006500000000 ] - [ 0.0005724700000000, -0.0000166300000000, 0.0007646100000000 ] - [ -0.0011671100000000, -0.0000601300000000, -0.0006572600000000 ] - [ -0.0004206200000000, -0.0000264800000000, -0.0007353400000000 ] - [ 0.0003369300000000, -0.0000337700000000, 0.0011962200000000 ] - [ 0.0007039500000000, -0.0000135600000000, 0.0009278200000000 ] - [ -0.0000794200000000, 0.0000147000000000, -0.0010026800000000 ] - [ -0.0007940100000000, -0.0003027100000000, -0.0008332600000000 ] - [ -0.0010955400000000, 0.0009593600000000, -0.0011303400000000 ] - [ 0.0007237100000000, -0.0000864000000000, 0.0007814800000000 ] - [ 0.0006523500000000, 0.0007617000000000, 0.0009940700000000 ] - [ -0.0007355800000000, -0.0000707600000000, -0.0008262200000000 ] - [ 0.0010981800000000, 0.0001021900000000, 0.0016762500000000 ] - [ 0.0004278300000000, -0.0001249400000000, 0.0009114900000000 ] - [ -0.0030516900000000, -0.0023704900000000, 0.0034904400000000 ] - [ -0.0005816800000000, -0.0000653600000000, -0.0008516500000000 ] - [ -0.0001652600000000, 0.0003121700000000, -0.0000696200000000 ] - [ 0.0000246000000000, 0.0010056300000000, 0.0000382700000000 ] - [ -0.0001488200000000, -0.0006036400000000, -0.0007772500000000 ] - [ 0.0000195000000000, -0.0009721700000000, -0.0000129200000000 ] - [ 0.0003133800000000, -0.0002916600000000, 0.0006155300000000 ] - [ 0.0003047100000000, -0.0000355500000000, 0.0001592100000000 ] - [ -0.0002309100000000, -0.0006933100000000, -0.0006804500000000 ] - [ -0.0003145200000000, -0.0000142100000000, -0.0001229600000000 ] - [ -0.0001141000000000, 0.0032692200000000, 0.0059455000000000 ] - [ -0.0003071900000000, 0.0000476600000000, -0.0000900800000000 ] - [ 0.0003258600000000, -0.0000172300000000, -0.0004827000000000 ] - [ 0.0003688900000000, 0.0000061400000000, 0.0000372900000000 ] - [ -0.0007784700000000, -0.0000418000000000, 0.0009898500000000 ] - [ -0.0003948800000000, -0.0003141400000000, 0.0000363800000000 ] - [ 0.0005417200000000, -0.0002621000000000, -0.0001669900000000 ] - [ 0.0003423700000000, -0.0002782400000000, -0.0000689700000000 ] - [ 0.0001548500000000, 0.0001901400000000, 0.0003671800000000 ] - [ 0.0004580000000000, 0.0003890500000000, 0.0001800000000000 ] - [ -0.0003436400000000, 0.0003577700000000, -0.0004227200000000 ] - [ -0.0004161300000000, 0.0003272300000000, -0.0001458900000000 ] - [ -0.0017767300000000, -0.0039394100000000, 0.0030514600000000 ] - [ 0.0000513200000000, -0.0004917000000000, -0.0003272700000000 ] - [ 0.0004151700000000, -0.0003891500000000, 0.0001409200000000 ] - [ -0.0001790000000000, -0.0005400700000000, 0.0003834500000000 ] - [ -0.0004686300000000, 0.0003581400000000, 0.0004513700000000 ] - [ 0.0001523200000000, 0.0005439000000000, 0.0003381900000000 ] - [ 0.0002580200000000, 0.0004797900000000, -0.0006822700000000 ] - [ -0.0000462000000000, 0.0004831700000000, -0.0003931500000000 ] - [ 0.0001098000000000, 0.0010106900000000, 0.0000407400000000 ] - [ -0.0005643100000000, 0.0009718700000000, -0.0000483400000000 ] - [ -0.0001266600000000, -0.0009949200000000, -0.0000484200000000 ] - [ 0.0000741400000000, -0.0010048500000000, -0.0001030200000000 ] - [ -0.0008705900000000, -0.0000119800000000, 0.0011791600000000 ] - [ 0.0003787200000000, 0.0000065200000000, 0.0001590500000000 ] - [ -0.0001603400000000, -0.0001096900000000, -0.0002537300000000 ] - [ -0.0005766500000000, 0.0001188500000000, -0.0002126500000000 ] - [ -0.0004881800000000, -0.0001373900000000, 0.0000437600000000 ] - [ -0.0001483600000000, 0.0003623500000000, -0.0001172800000000 ] - [ 0.0004170000000000, -0.0000525400000000, -0.0001271200000000 ] - [ 0.0002795000000000, 0.0000723000000000, 0.0000624900000000 ] - [ 0.0000437400000000, -0.0001790700000000, 0.0010160600000000 ] - [ -0.0003805500000000, -0.0002705500000000, 0.0000972300000000 ] - [ 0.0002426600000000, -0.0000894700000000, -0.0007108600000000 ] - [ 0.0004031100000000, -0.0002902100000000, 0.0000010200000000 ] - [ -0.0009855100000000, -0.0021907700000000, 0.0022485700000000 ] - [ 0.0004107700000000, 0.0003434700000000, 0.0001318500000000 ] - [ -0.0004640500000000, 0.0004904900000000, -0.0007154400000000 ] - [ -0.0003985600000000, 0.0003885600000000, -0.0002135400000000 ] - [ 0.0004729300000000, -0.0005868300000000, 0.0001840200000000 ] - [ -0.0000314800000000, -0.0004321800000000, -0.0001563200000000 ] - [ -0.0004034700000000, -0.0009227900000000, -0.0001746700000000 ] - [ 0.0000539200000000, -0.0004647900000000, 0.0002951700000000 ] - [ 0.0010022800000000, 0.0006564100000000, -0.0001555000000000 ] - [ -0.0000301800000000, 0.0005166800000000, 0.0004302000000000 ] - [ -0.0003051400000000, 0.0005110300000000, -0.0006438300000000 ] - [ 0.0001879200000000, 0.0005450500000000, -0.0005219300000000 ]- atom: 9 displacement: [ 0.0025106786449309, 0.0000000000000000, -0.0096796948682222 ] forces: - [ 0.0002526500000000, 0.0002919700000000, -0.0000934900000000 ] - [ -0.0000229900000000, 0.0002552700000000, 0.0000153100000000 ] - [ -0.0000087300000000, -0.0007274600000000, -0.0005035900000000 ] - [ 0.0000085900000000, -0.0002000400000000, -0.0000128100000000 ] - [ -0.0002263800000000, -0.0006132900000000, 0.0008242700000000 ] - [ 0.0000405800000000, 0.0000065700000000, 0.0000397200000000 ] - [ 0.0000757500000000, -0.0001619400000000, -0.0002790600000000 ] - [ -0.0000552000000000, 0.0000010900000000, -0.0000448600000000 ] - [ -0.0040167500000000, -0.0044059100000000, 0.0163346200000000 ] - [ 0.0001506600000000, -0.0001461000000000, 0.0000775800000000 ] - [ 0.0001700500000000, 0.0000381100000000, -0.0005571700000000 ] - [ -0.0001812000000000, -0.0001684100000000, -0.0000817600000000 ] - [ -0.0008286400000000, 0.0004503700000000, 0.0001153800000000 ] - [ -0.0000391100000000, 0.0001089700000000, -0.0000227200000000 ] - [ 0.0002907800000000, 0.0001479600000000, -0.0003464100000000 ] - [ 0.0000815300000000, 0.0001182900000000, 0.0000319200000000 ] - [ -0.0002545500000000, 0.0002566400000000, -0.0007866200000000 ] - [ -0.0002273300000000, -0.0000931000000000, -0.0000466500000000 ] - [ 0.0011719200000000, 0.0003009900000000, 0.0002324500000000 ] - [ 0.0002253200000000, -0.0001012300000000, 0.0000278200000000 ] - [ 0.0001428400000000, 0.0002123400000000, -0.0001462400000000 ] - [ 0.0002286900000000, 0.0000899200000000, -0.0000490200000000 ] - [ -0.0000600300000000, 0.0005347900000000, -0.0001943600000000 ] - [ -0.0002280600000000, 0.0000787300000000, 0.0000038000000000 ] - [ 0.0001526600000000, 0.0002673100000000, -0.0000202700000000 ] - [ -0.0012156200000000, 0.0001381900000000, -0.0003614000000000 ] - [ -0.0000958200000000, -0.0001928200000000, 0.0000501700000000 ] - [ 0.0001935900000000, -0.0000554400000000, -0.0001817400000000 ] - [ 0.0001114500000000, 0.0000117600000000, 0.0000689000000000 ] - [ 0.0006910100000000, 0.0000020100000000, 0.0003049200000000 ] - [ -0.0000583700000000, 0.0000040800000000, -0.0001213200000000 ] - [ -0.0001270200000000, 0.0000179200000000, -0.0002260900000000 ] - [ 0.0001775700000000, -0.0002523800000000, 0.0002001800000000 ] - [ 0.0001073600000000, -0.0000741000000000, 0.0001787900000000 ] - [ -0.0002095800000000, -0.0002650700000000, -0.0002744700000000 ] - [ -0.0000820600000000, -0.0001233400000000, -0.0000966400000000 ] - [ 0.0006883900000000, -0.0003756400000000, 0.0001849100000000 ] - [ -0.0001498300000000, 0.0001497400000000, -0.0000137100000000 ] - [ 0.0000454300000000, 0.0000386400000000, -0.0000931200000000 ] - [ 0.0001277500000000, 0.0001201800000000, -0.0000693200000000 ] - [ 0.0000265800000000, -0.0001253100000000, -0.0001955100000000 ] - [ -0.0004074300000000, -0.0000657200000000, -0.0000441000000000 ] - [ -0.0001068800000000, -0.0001440700000000, 0.0007385700000000 ] - [ 0.0003423300000000, -0.0001010100000000, 0.0000476600000000 ] - [ 0.0003798300000000, 0.0001004200000000, -0.0004228400000000 ] - [ 0.0001370200000000, 0.0000853000000000, 0.0000103800000000 ] - [ -0.0011174000000000, 0.0002240800000000, 0.0000030900000000 ] - [ -0.0000186700000000, 0.0000314500000000, 0.0000081200000000 ] - [ -0.0022732100000000, 0.0002636000000000, 0.0023589100000000 ] - [ 0.0007069100000000, 0.0000365100000000, 0.0008972600000000 ] - [ -0.0001140100000000, 0.0000798400000000, -0.0010023100000000 ] - [ -0.0008591700000000, 0.0000432400000000, -0.0009271400000000 ] - [ 0.0009435100000000, 0.0000154400000000, 0.0004664600000000 ] - [ 0.0005770500000000, -0.0000052200000000, 0.0007341300000000 ] - [ -0.0012017200000000, -0.0000336500000000, -0.0006561300000000 ] - [ -0.0004848900000000, 0.0002839900000000, -0.0008249100000000 ] - [ 0.0023701000000000, -0.0009398600000000, 0.0027654500000000 ] - [ 0.0005559600000000, 0.0001054200000000, 0.0008799000000000 ] - [ -0.0019268600000000, -0.0007386700000000, -0.0026428000000000 ] - [ -0.0005452800000000, 0.0000897700000000, -0.0008333400000000 ] - [ 0.0001823400000000, -0.0001228200000000, -0.0000141300000000 ] - [ 0.0008537500000000, 0.0001062600000000, 0.0007507300000000 ] - [ 0.0017949300000000, 0.0023745900000000, -0.0052092400000000 ] - [ -0.0006971700000000, 0.0000460500000000, -0.0008076100000000 ] - [ 0.0001356600000000, 0.0016846700000000, 0.0001157500000000 ] - [ -0.0000259600000000, 0.0009797800000000, -0.0000311300000000 ] - [ 0.0001501700000000, -0.0013835700000000, 0.0007739900000000 ] - [ -0.0000180100000000, -0.0010129500000000, 0.0000077000000000 ] - [ 0.0003221800000000, 0.0002201100000000, -0.0003935700000000 ] - [ 0.0003309400000000, -0.0000357500000000, 0.0000597000000000 ] - [ -0.0004038900000000, 0.0006168700000000, 0.0004618500000000 ] - [ -0.0003208800000000, -0.0000572500000000, -0.0000930500000000 ] - [ -0.0005220600000000, -0.0033302000000000, -0.0064386100000000 ] - [ -0.0003285700000000, 0.0000235600000000, -0.0001262300000000 ] - [ 0.0003099600000000, 0.0000892300000000, 0.0006994600000000 ] - [ 0.0002661000000000, 0.0000657000000000, 0.0001811600000000 ] - [ -0.0000281800000000, -0.0005841100000000, -0.0011058600000000 ] - [ -0.0004094700000000, -0.0003104800000000, -0.0001508600000000 ] - [ 0.0002638400000000, -0.0003623600000000, 0.0002837900000000 ] - [ 0.0004625100000000, -0.0003458400000000, 0.0001865400000000 ] - [ 0.0006508600000000, 0.0004340900000000, -0.0002514400000000 ] - [ 0.0003464000000000, 0.0002346000000000, -0.0000642600000000 ] - [ -0.0004614700000000, 0.0002664600000000, 0.0003079200000000 ] - [ -0.0003890300000000, 0.0002972900000000, 0.0000310600000000 ] - [ 0.0017846100000000, 0.0028530400000000, -0.0037232000000000 ] - [ -0.0000345500000000, -0.0004884100000000, -0.0003853900000000 ] - [ -0.0004308500000000, -0.0005903200000000, 0.0005747400000000 ] - [ 0.0001628000000000, -0.0004394700000000, 0.0003335300000000 ] - [ 0.0004528100000000, 0.0006222900000000, 0.0002638600000000 ] - [ -0.0001685400000000, 0.0004360900000000, 0.0003764200000000 ] - [ -0.0002416100000000, 0.0004998600000000, -0.0000312900000000 ] - [ 0.0000626500000000, 0.0004968000000000, -0.0003199900000000 ] - [ -0.0001111100000000, 0.0009744800000000, -0.0000333900000000 ] - [ 0.0005638600000000, 0.0010125600000000, 0.0000573000000000 ] - [ 0.0001287500000000, -0.0009899000000000, 0.0000435400000000 ] - [ -0.0000728900000000, -0.0009802600000000, 0.0000978400000000 ] - [ 0.0014971400000000, -0.0000604000000000, -0.0009593400000000 ] - [ 0.0002568600000000, -0.0000786600000000, 0.0000599200000000 ] - [ -0.0004750500000000, 0.0000385900000000, 0.0000377300000000 ] - [ -0.0000604200000000, -0.0001882900000000, -0.0000031300000000 ] - [ -0.0001467500000000, 0.0002096600000000, -0.0002603900000000 ] - [ -0.0004871700000000, -0.0002906800000000, -0.0000992000000000 ] - [ 0.0002184700000000, 0.0001234900000000, 0.0003450400000000 ] - [ 0.0003563500000000, -0.0000009400000000, 0.0001558300000000 ] - [ -0.0008212300000000, -0.0004507100000000, -0.0011190500000000 ] - [ -0.0004238400000000, -0.0003530000000000, -0.0002117900000000 ] - [ 0.0005622200000000, -0.0005342700000000, 0.0008255200000000 ] - [ 0.0004020500000000, -0.0003340400000000, 0.0001161100000000 ] - [ 0.0018290900000000, 0.0029043200000000, -0.0021850900000000 ] - [ 0.0003939400000000, 0.0002813000000000, -0.0000148300000000 ] - [ -0.0003402500000000, 0.0001344300000000, 0.0006006900000000 ] - [ -0.0004068400000000, 0.0002356400000000, 0.0000987500000000 ] - [ -0.0004532000000000, -0.0003939200000000, -0.0008914800000000 ] - [ 0.0000484500000000, -0.0005472000000000, -0.0005560400000000 ] - [ 0.0003846000000000, -0.0000603800000000, 0.0008881200000000 ] - [ -0.0000697300000000, -0.0005149600000000, 0.0004204200000000 ] - [ -0.0010197200000000, 0.0003215000000000, 0.0008718900000000 ] - [ 0.0000133800000000, 0.0004632400000000, 0.0002844000000000 ] - [ 0.0003218200000000, 0.0004687100000000, -0.0000690900000000 ] - [ -0.0001720700000000, 0.0004348000000000, -0.0001914000000000 ]- atom: 17 displacement: [ 0.0099999856976940, 0.0000000000000000, 0.0000169128919651 ] forces: - [ -0.0003898300000000, 0.0007331500000000, 0.0004736100000000 ] - [ 0.0002828600000000, 0.0000842900000000, -0.0001058600000000 ] - [ -0.0000601200000000, -0.0001609000000000, -0.0000948900000000 ] - [ 0.0000396600000000, -0.0002940100000000, 0.0001220600000000 ] - [ -0.0001066700000000, -0.0001135500000000, -0.0000720000000000 ] - [ 0.0001071600000000, 0.0000134400000000, 0.0000364100000000 ] - [ 0.0001159600000000, 0.0006024300000000, -0.0008521100000000 ] - [ 0.0002947100000000, -0.0000855100000000, 0.0001978200000000 ] - [ -0.0001666900000000, 0.0000139200000000, 0.0000198300000000 ] - [ 0.0002344300000000, -0.0001885500000000, 0.0000864500000000 ] - [ 0.0010691500000000, -0.0011184800000000, -0.0007287800000000 ] - [ 0.0006451000000000, 0.0002468700000000, 0.0001421000000000 ] - [ -0.0001660100000000, 0.0001150000000000, 0.0000156800000000 ] - [ -0.0000828900000000, 0.0001474200000000, -0.0000449700000000 ] - [ 0.0001609100000000, 0.0000315600000000, -0.0000965500000000 ] - [ 0.0002659600000000, 0.0001480300000000, 0.0000933700000000 ] - [ -0.0131319000000000, -0.0001949700000000, -0.0010376000000000 ] - [ 0.0002257500000000, -0.0000373100000000, 0.0000064100000000 ] - [ 0.0001412500000000, -0.0001255200000000, 0.0006448900000000 ] - [ 0.0004392100000000, -0.0000231700000000, -0.0002212600000000 ] - [ 0.0002017900000000, 0.0001521600000000, -0.0001527900000000 ] - [ 0.0001714700000000, 0.0000421900000000, 0.0002731200000000 ] - [ -0.0002663700000000, 0.0000267900000000, -0.0000733000000000 ] - [ -0.0001604400000000, 0.0001395200000000, 0.0000599500000000 ] - [ 0.0001766700000000, 0.0000721900000000, 0.0000953400000000 ] - [ 0.0006647000000000, 0.0013509500000000, -0.0008875000000000 ] - [ 0.0000571600000000, -0.0002299500000000, -0.0000001600000000 ] - [ -0.0000849000000000, -0.0001971200000000, -0.0000308300000000 ] - [ 0.0000793900000000, -0.0000147000000000, 0.0001154700000000 ] - [ -0.0000151900000000, 0.0000668300000000, -0.0001124000000000 ] - [ 0.0001312400000000, -0.0001266100000000, -0.0000573000000000 ] - [ -0.0003841400000000, 0.0007395600000000, 0.0004466100000000 ] - [ 0.0001228200000000, -0.0000996600000000, 0.0002464000000000 ] - [ 0.0002045800000000, -0.0002109700000000, -0.0001841400000000 ] - [ -0.0005373100000000, -0.0006496300000000, 0.0001724000000000 ] - [ 0.0001599400000000, -0.0000456100000000, -0.0001044000000000 ] - [ -0.0001239800000000, 0.0001220100000000, -0.0002179900000000 ] - [ -0.0000845700000000, 0.0001026200000000, 0.0000437400000000 ] - [ 0.0002446300000000, 0.0001159200000000, -0.0001237400000000 ] - [ 0.0000529500000000, -0.0001380400000000, 0.0009703100000000 ] - [ -0.0001540100000000, 0.0000777700000000, -0.0000540800000000 ] - [ -0.0001525800000000, -0.0002555800000000, -0.0001055900000000 ] - [ -0.0000234800000000, -0.0002473200000000, -0.0000774200000000 ] - [ 0.0004240100000000, 0.0000392300000000, 0.0001157700000000 ] - [ 0.0000006600000000, 0.0001674100000000, -0.0001811100000000 ] - [ 0.0004102100000000, 0.0000897000000000, 0.0000425600000000 ] - [ -0.0002287800000000, 0.0001322200000000, 0.0000082200000000 ] - [ -0.0002291600000000, 0.0000545900000000, 0.0000059000000000 ] - [ -0.0006238100000000, -0.0000445900000000, -0.0007355900000000 ] - [ 0.0013444400000000, -0.0004546600000000, 0.0014418000000000 ] - [ 0.0022718300000000, 0.0004796200000000, -0.0023930000000000 ] - [ 0.0016864700000000, -0.0037708700000000, -0.0018724900000000 ] - [ 0.0012864400000000, -0.0001434200000000, 0.0008451200000000 ] - [ 0.0008829200000000, -0.0000461000000000, 0.0007739700000000 ] - [ -0.0006585100000000, -0.0000126800000000, -0.0007132500000000 ] - [ -0.0007181400000000, -0.0000253500000000, -0.0009279800000000 ] - [ 0.0011747200000000, -0.0001916500000000, 0.0017354400000000 ] - [ 0.0008849500000000, 0.0000106400000000, 0.0007495400000000 ] - [ -0.0018241000000000, -0.0006796300000000, -0.0003526500000000 ] - [ -0.0001666700000000, -0.0000417400000000, -0.0008404400000000 ] - [ 0.0008105500000000, -0.0003114700000000, 0.0006082900000000 ] - [ 0.0005511000000000, 0.0001888300000000, 0.0013053000000000 ] - [ -0.0007922500000000, 0.0001012000000000, -0.0009677200000000 ] - [ -0.0004373500000000, -0.0000876600000000, -0.0006311600000000 ] - [ 0.0001054100000000, 0.0007815700000000, -0.0001807600000000 ] - [ -0.0001966200000000, 0.0009516300000000, -0.0000381300000000 ] - [ 0.0000802400000000, -0.0009425600000000, 0.0001718200000000 ] - [ -0.0001162900000000, -0.0010169100000000, -0.0002070100000000 ] - [ 0.0004872300000000, 0.0003555900000000, -0.0002404300000000 ] - [ 0.0001705100000000, -0.0000782000000000, 0.0001620400000000 ] - [ -0.0000099200000000, 0.0000056800000000, -0.0001343600000000 ] - [ -0.0006009600000000, 0.0001306300000000, -0.0000770600000000 ] - [ -0.0001877900000000, -0.0000107900000000, -0.0000038400000000 ] - [ -0.0004239000000000, 0.0000645500000000, -0.0002283000000000 ] - [ 0.0001802900000000, 0.0002537900000000, 0.0004245100000000 ] - [ 0.0000782800000000, -0.0000596100000000, -0.0003139200000000 ] - [ 0.0000165100000000, -0.0003752000000000, 0.0001933900000000 ] - [ -0.0005791700000000, -0.0003121200000000, -0.0003688900000000 ] - [ -0.0000502700000000, -0.0007697300000000, 0.0006072500000000 ] - [ 0.0001239500000000, 0.0006964700000000, -0.0002918900000000 ] - [ 0.0004504500000000, 0.0003113200000000, -0.0000540800000000 ] - [ 0.0003948100000000, 0.0003701100000000, 0.0002115300000000 ] - [ -0.0009177900000000, 0.0001853200000000, 0.0001874800000000 ] - [ -0.0006071100000000, 0.0003399300000000, -0.0000729200000000 ] - [ 0.0014159900000000, 0.0001121900000000, 0.0011016400000000 ] - [ -0.0006031200000000, -0.0003256900000000, -0.0003662300000000 ] - [ -0.0013198000000000, -0.0004726000000000, 0.0013932100000000 ] - [ -0.0013089900000000, 0.0000838800000000, 0.0008028900000000 ] - [ 0.0000719100000000, 0.0004927200000000, 0.0003488100000000 ] - [ -0.0000496500000000, 0.0005088800000000, 0.0003328300000000 ] - [ 0.0003879600000000, 0.0006914900000000, -0.0004978400000000 ] - [ -0.0002826700000000, 0.0004861900000000, -0.0003820100000000 ] - [ -0.0011864200000000, 0.0006540300000000, -0.0006093600000000 ] - [ -0.0000746300000000, 0.0015259500000000, 0.0009166000000000 ] - [ -0.0000812800000000, -0.0010007700000000, -0.0000577200000000 ] - [ 0.0000911000000000, -0.0009866900000000, 0.0001646000000000 ] - [ 0.0005570700000000, 0.0000798700000000, 0.0006919300000000 ] - [ 0.0000146900000000, 0.0000005800000000, -0.0001020400000000 ] - [ -0.0011229800000000, 0.0003290400000000, 0.0002060400000000 ] - [ 0.0077678700000000, 0.0028802400000000, 0.0019297700000000 ] - [ -0.0003237600000000, 0.0000606100000000, -0.0001723200000000 ] - [ -0.0002995100000000, 0.0000229400000000, -0.0000775100000000 ] - [ 0.0004946600000000, 0.0000643800000000, 0.0001383500000000 ] - [ 0.0001085500000000, 0.0000406200000000, 0.0001679900000000 ] - [ -0.0004218800000000, -0.0003903200000000, -0.0003671900000000 ] - [ -0.0004857200000000, -0.0003038700000000, -0.0000046500000000 ] - [ 0.0018160400000000, -0.0019593000000000, -0.0016037800000000 ] - [ 0.0001213800000000, -0.0002866400000000, 0.0000479600000000 ] - [ 0.0005183900000000, 0.0002864500000000, 0.0001591100000000 ] - [ 0.0002967400000000, 0.0002892300000000, -0.0001058800000000 ] - [ -0.0004024700000000, 0.0003479600000000, 0.0001326200000000 ] - [ -0.0004702300000000, 0.0001396600000000, -0.0004524100000000 ] - [ -0.0002057900000000, -0.0004206300000000, -0.0005193300000000 ] - [ -0.0001737500000000, -0.0004975300000000, -0.0001968900000000 ] - [ 0.0009650400000000, -0.0007037800000000, 0.0001269900000000 ] - [ -0.0004459500000000, -0.0005488600000000, 0.0004233400000000 ] - [ 0.0001548900000000, 0.0004386900000000, 0.0004403200000000 ] - [ -0.0002048000000000, 0.0005121200000000, 0.0002812300000000 ] - [ -0.0001286300000000, 0.0005421700000000, -0.0002468000000000 ] - [ 0.0001639600000000, 0.0003842800000000, -0.0006335200000000 ]- atom: 17 displacement: [ -0.0099999856976940, 0.0000000000000000, -0.0000169128919651 ] forces: - [ 0.0003969600000000, -0.0002826500000000, -0.0004747500000000 ] - [ -0.0002826400000000, 0.0003672900000000, 0.0001056100000000 ] - [ 0.0000614200000000, -0.0002913000000000, 0.0000955900000000 ] - [ -0.0000395300000000, -0.0001576900000000, -0.0001217500000000 ] - [ 0.0001084100000000, 0.0001152000000000, 0.0000747300000000 ] - [ -0.0001073700000000, -0.0000134000000000, -0.0000368700000000 ] - [ -0.0001140800000000, -0.0006081100000000, 0.0008584100000000 ] - [ -0.0002940500000000, 0.0000859000000000, -0.0001977600000000 ] - [ 0.0003883400000000, -0.0002785300000000, 0.0000919500000000 ] - [ -0.0000132600000000, -0.0000741400000000, 0.0000215300000000 ] - [ -0.0013075400000000, 0.0008761900000000, 0.0006204900000000 ] - [ -0.0008702100000000, -0.0005044700000000, -0.0002578000000000 ] - [ -0.0000548800000000, 0.0001477600000000, -0.0001247300000000 ] - [ -0.0001381000000000, 0.0001164700000000, -0.0000635200000000 ] - [ 0.0000665900000000, 0.0002220800000000, 0.0002137100000000 ] - [ -0.0000434900000000, 0.0001094800000000, 0.0000195000000000 ] - [ 0.0122409300000000, -0.0000625300000000, 0.0008732500000000 ] - [ -0.0006744300000000, -0.0001412900000000, -0.0000608100000000 ] - [ 0.0003044000000000, -0.0000498600000000, -0.0005936300000000 ] - [ 0.0000080200000000, -0.0001523600000000, 0.0002762200000000 ] - [ 0.0002477900000000, 0.0000242400000000, 0.0002072700000000 ] - [ 0.0002738900000000, 0.0001360600000000, -0.0002181700000000 ] - [ -0.0001847000000000, 0.0001458500000000, 0.0000218500000000 ] - [ -0.0002936400000000, 0.0000318100000000, -0.0001103800000000 ] - [ -0.0001762100000000, 0.0003798300000000, -0.0000963500000000 ] - [ -0.0006585400000000, -0.0008911800000000, 0.0008822000000000 ] - [ -0.0000566400000000, -0.0002226000000000, 0.0000007100000000 ] - [ 0.0000851200000000, -0.0002524600000000, 0.0000303200000000 ] - [ -0.0000784700000000, 0.0000151300000000, -0.0001155600000000 ] - [ 0.0000156400000000, -0.0000665100000000, 0.0001119700000000 ] - [ -0.0001306700000000, 0.0001274100000000, 0.0000580700000000 ] - [ 0.0003827000000000, -0.0007366900000000, -0.0004445100000000 ] - [ 0.0000999800000000, -0.0001634600000000, -0.0001372300000000 ] - [ 0.0000160500000000, -0.0000536000000000, 0.0002895400000000 ] - [ 0.0003093300000000, 0.0003968900000000, -0.0002907600000000 ] - [ -0.0003816000000000, -0.0002158700000000, -0.0000039600000000 ] - [ -0.0000968000000000, 0.0001419500000000, 0.0001094000000000 ] - [ -0.0001358000000000, 0.0001603300000000, -0.0001530400000000 ] - [ -0.0000212700000000, 0.0001446100000000, 0.0002366100000000 ] - [ 0.0001717700000000, 0.0003918300000000, -0.0008492700000000 ] - [ -0.0002914300000000, -0.0002572900000000, -0.0000001600000000 ] - [ -0.0002913600000000, 0.0000752300000000, 0.0000495900000000 ] - [ 0.0004745700000000, 0.0000732800000000, 0.0001299900000000 ] - [ 0.0000332200000000, -0.0002099300000000, -0.0000677600000000 ] - [ 0.0004480200000000, 0.0000093300000000, 0.0002323800000000 ] - [ 0.0000398400000000, 0.0000878000000000, 0.0000106700000000 ] - [ -0.0002209400000000, 0.0000410400000000, -0.0000584300000000 ] - [ -0.0002209500000000, 0.0001178800000000, -0.0000587500000000 ] - [ 0.0018830800000000, 0.0000648900000000, 0.0023904300000000 ] - [ -0.0000666400000000, 0.0004757200000000, 0.0002153500000000 ] - [ -0.0035711100000000, -0.0004622700000000, 0.0007391000000000 ] - [ -0.0029485100000000, 0.0037912600000000, 0.0002159400000000 ] - [ -0.0000022500000000, 0.0001320900000000, 0.0008099000000000 ] - [ 0.0003980100000000, 0.0000272300000000, 0.0008876700000000 ] - [ -0.0006196300000000, -0.0000063900000000, -0.0009469000000000 ] - [ -0.0005633200000000, 0.0000084600000000, -0.0007344100000000 ] - [ 0.0001040500000000, 0.0002088500000000, -0.0000725600000000 ] - [ 0.0003951400000000, 0.0000086400000000, 0.0009102300000000 ] - [ 0.0005425800000000, 0.0006891100000000, -0.0012976600000000 ] - [ -0.0011139900000000, 0.0000608100000000, -0.0008202200000000 ] - [ 0.0004700200000000, 0.0002952600000000, 0.0010529900000000 ] - [ 0.0007288400000000, -0.0002077900000000, 0.0003561200000000 ] - [ -0.0004865200000000, -0.0001210300000000, -0.0006926300000000 ] - [ -0.0008417300000000, 0.0000688300000000, -0.0010298400000000 ] - [ -0.0001052900000000, 0.0012098000000000, 0.0001794900000000 ] - [ 0.0001959100000000, 0.0010337600000000, 0.0000443000000000 ] - [ -0.0000786000000000, -0.0010431800000000, -0.0001785300000000 ] - [ 0.0001190100000000, -0.0009683800000000, 0.0002011400000000 ] - [ 0.0001480800000000, -0.0004281700000000, 0.0004588200000000 ] - [ 0.0004658000000000, 0.0000068800000000, 0.0000559400000000 ] - [ -0.0006271500000000, -0.0000736000000000, -0.0000851000000000 ] - [ -0.0000338200000000, -0.0002019500000000, -0.0001400800000000 ] - [ -0.0004469300000000, 0.0000831100000000, -0.0002144100000000 ] - [ -0.0002109900000000, 0.0000066700000000, 0.0000113400000000 ] - [ 0.0004560600000000, -0.0001840400000000, -0.0002095900000000 ] - [ 0.0005581300000000, 0.0001308800000000, 0.0005313900000000 ] - [ -0.0008159600000000, -0.0002517400000000, -0.0003099300000000 ] - [ -0.0002245300000000, -0.0003117800000000, 0.0002552400000000 ] - [ 0.0008585600000000, 0.0001493600000000, -0.0004963500000000 ] - [ 0.0006803500000000, -0.0013166900000000, 0.0004061100000000 ] - [ 0.0003538700000000, 0.0003130100000000, 0.0001695600000000 ] - [ 0.0004113600000000, 0.0002548700000000, -0.0000934100000000 ] - [ 0.0001082300000000, 0.0004448800000000, -0.0003160100000000 ] - [ -0.0001967600000000, 0.0002848300000000, -0.0000438300000000 ] - [ -0.0013815000000000, -0.0010815200000000, -0.0017900200000000 ] - [ 0.0006221500000000, -0.0006547700000000, -0.0003468700000000 ] - [ 0.0012595600000000, -0.0005244800000000, -0.0006888900000000 ] - [ 0.0012954000000000, -0.0010659800000000, -0.0000914400000000 ] - [ -0.0000891600000000, 0.0004875500000000, 0.0003650300000000 ] - [ 0.0000350700000000, 0.0004709800000000, 0.0003815300000000 ] - [ -0.0003737600000000, 0.0002874000000000, -0.0002151800000000 ] - [ 0.0003002000000000, 0.0004938900000000, -0.0003327500000000 ] - [ 0.0011915200000000, 0.0013331300000000, 0.0006185700000000 ] - [ 0.0000734800000000, 0.0004618500000000, -0.0009061200000000 ] - [ 0.0000834600000000, -0.0009842000000000, 0.0000514200000000 ] - [ -0.0000869300000000, -0.0010007800000000, -0.0001668500000000 ] - [ 0.0000817700000000, -0.0001496000000000, -0.0004714100000000 ] - [ 0.0006224600000000, -0.0000727100000000, 0.0003211300000000 ] - [ 0.0004925000000000, -0.0004025400000000, -0.0004249000000000 ] - [ -0.0079998100000000, -0.0028947500000000, -0.0020563800000000 ] - [ -0.0003115500000000, 0.0000109200000000, -0.0000452600000000 ] - [ -0.0003349100000000, 0.0000478300000000, -0.0001393500000000 ] - [ 0.0001432300000000, 0.0000051200000000, 0.0000799400000000 ] - [ 0.0005282900000000, 0.0000311700000000, 0.0000486000000000 ] - [ -0.0003832100000000, -0.0002339400000000, 0.0002508900000000 ] - [ -0.0003182900000000, -0.0003201800000000, -0.0001101700000000 ] - [ -0.0009926300000000, 0.0013381200000000, 0.0017159100000000 ] - [ 0.0006848100000000, -0.0003379900000000, 0.0000676300000000 ] - [ 0.0002867500000000, 0.0003381100000000, -0.0000435600000000 ] - [ 0.0005083400000000, 0.0003351800000000, 0.0002221300000000 ] - [ -0.0004031000000000, 0.0002758200000000, -0.0002488300000000 ] - [ -0.0003336600000000, 0.0004849200000000, 0.0003366100000000 ] - [ 0.0002198600000000, -0.0005583400000000, -0.0001949900000000 ] - [ 0.0001913000000000, -0.0004823600000000, -0.0005164100000000 ] - [ -0.0009785900000000, -0.0002762300000000, 0.0005863500000000 ] - [ 0.0004306300000000, -0.0004307300000000, 0.0002912100000000 ] - [ -0.0001711500000000, 0.0005415400000000, 0.0002742100000000 ] - [ 0.0001889700000000, 0.0004679200000000, 0.0004328700000000 ] - [ 0.0001455400000000, 0.0004371700000000, -0.0004680600000000 ] - [ -0.0001447700000000, 0.0005954000000000, -0.0000817700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007058500000000, 0.0014599600000000, 0.0006569600000000 ] - [ -0.0000264000000000, 0.0002086000000000, -0.0000302400000000 ] - [ 0.0001018300000000, -0.0002972500000000, -0.0000004100000000 ] - [ -0.0000450800000000, -0.0002688300000000, 0.0000142400000000 ] - [ 0.0001498300000000, 0.0002833800000000, 0.0001504000000000 ] - [ -0.0000720100000000, -0.0000001300000000, -0.0000285700000000 ] - [ 0.0006302700000000, 0.0003956500000000, -0.0002651900000000 ] - [ -0.0000196600000000, -0.0000208300000000, 0.0000058400000000 ] - [ 0.0002560100000000, -0.0006118900000000, -0.0002707500000000 ] - [ 0.0000885200000000, -0.0001461200000000, 0.0000532800000000 ] - [ -0.0011221700000000, -0.0004763400000000, 0.0000854600000000 ] - [ -0.0001095900000000, -0.0000982200000000, -0.0000710600000000 ] - [ -0.0000580600000000, 0.0001746100000000, -0.0001673900000000 ] - [ -0.0001602800000000, 0.0001762700000000, -0.0000718200000000 ] - [ -0.0000844700000000, 0.0007121700000000, 0.0004668000000000 ] - [ 0.0001215100000000, 0.0001401900000000, 0.0000533000000000 ] - [ -0.0002289300000000, -0.0126502600000000, -0.0067605100000000 ] - [ -0.0001770800000000, -0.0000725100000000, -0.0000105600000000 ] - [ 0.0002639900000000, -0.0004388600000000, 0.0000792400000000 ] - [ 0.0001603500000000, -0.0001336900000000, -0.0000503000000000 ] - [ 0.0002935700000000, 0.0001734000000000, 0.0000467600000000 ] - [ 0.0001827700000000, 0.0001378100000000, 0.0000624300000000 ] - [ -0.0001670200000000, 0.0001794800000000, -0.0000641000000000 ] - [ -0.0002843000000000, 0.0001092300000000, -0.0000328000000000 ] - [ -0.0001094900000000, 0.0000800600000000, 0.0000666800000000 ] - [ 0.0010704400000000, 0.0003378600000000, -0.0004991900000000 ] - [ -0.0000167500000000, -0.0002156400000000, -0.0000222500000000 ] - [ 0.0000447600000000, -0.0001236400000000, 0.0000947200000000 ] - [ -0.0001016300000000, -0.0000389500000000, -0.0000933500000000 ] - [ 0.0000229600000000, -0.0000207800000000, -0.0000106300000000 ] - [ -0.0000494600000000, -0.0000658000000000, -0.0000356600000000 ] - [ 0.0007910100000000, 0.0004015400000000, 0.0005596500000000 ] - [ 0.0000540700000000, 0.0000283700000000, 0.0000147500000000 ] - [ 0.0000428200000000, -0.0000198800000000, 0.0000736700000000 ] - [ -0.0004982900000000, 0.0014221800000000, -0.0002117300000000 ] - [ -0.0000857700000000, -0.0001000800000000, -0.0000632900000000 ] - [ -0.0000722400000000, 0.0000514600000000, -0.0000551000000000 ] - [ -0.0001201800000000, 0.0001152300000000, -0.0000518000000000 ] - [ 0.0000904700000000, 0.0001180200000000, -0.0000075800000000 ] - [ -0.0002348500000000, -0.0001146600000000, 0.0001053800000000 ] - [ -0.0003937800000000, 0.0000551200000000, 0.0000608400000000 ] - [ -0.0000574600000000, 0.0000528300000000, -0.0000504700000000 ] - [ 0.0003845000000000, 0.0001620900000000, -0.0002254000000000 ] - [ 0.0001037900000000, -0.0000148000000000, 0.0000293000000000 ] - [ 0.0003055200000000, -0.0006303500000000, 0.0004325200000000 ] - [ 0.0002305800000000, 0.0000765200000000, 0.0000089800000000 ] - [ -0.0001962000000000, -0.0000086800000000, -0.0000987200000000 ] - [ -0.0002738300000000, -0.0000087600000000, -0.0000014100000000 ] - [ -0.0008634200000000, 0.0002854200000000, 0.0014914700000000 ] - [ 0.0006800600000000, -0.0001145600000000, 0.0010012900000000 ] - [ 0.0001861900000000, 0.0006499200000000, -0.0013900500000000 ] - [ -0.0012836800000000, -0.0013816500000000, -0.0016848700000000 ] - [ 0.0005232200000000, 0.0025201700000000, -0.0000907200000000 ] - [ 0.0005944600000000, 0.0000218100000000, 0.0008147800000000 ] - [ -0.0005417300000000, 0.0001059900000000, -0.0008628700000000 ] - [ -0.0009711300000000, 0.0004561800000000, -0.0010793100000000 ] - [ -0.0001418800000000, 0.0008550800000000, -0.0011366300000000 ] - [ 0.0007682100000000, -0.0000515100000000, 0.0007583200000000 ] - [ -0.0011703400000000, 0.0036894900000000, -0.0019161400000000 ] - [ -0.0007315700000000, -0.0000327000000000, -0.0008162000000000 ] - [ 0.0005995000000000, -0.0002338000000000, 0.0010679000000000 ] - [ 0.0006681300000000, -0.0000159400000000, 0.0008303400000000 ] - [ -0.0006628500000000, -0.0002447500000000, -0.0008321700000000 ] - [ -0.0006826100000000, -0.0000731900000000, -0.0008099400000000 ] - [ 0.0001354300000000, 0.0008732800000000, 0.0009562100000000 ] - [ 0.0000032300000000, 0.0010075100000000, 0.0000201100000000 ] - [ 0.0000007300000000, -0.0009127100000000, -0.0001103200000000 ] - [ 0.0000025100000000, -0.0009945300000000, -0.0000137200000000 ] - [ 0.0002304600000000, -0.0006891600000000, 0.0005557300000000 ] - [ 0.0002889500000000, -0.0000946900000000, 0.0001561700000000 ] - [ -0.0000158200000000, -0.0015770400000000, -0.0001215000000000 ] - [ -0.0002918100000000, -0.0000609900000000, -0.0001099500000000 ] - [ -0.0003236700000000, 0.0002121100000000, -0.0002013100000000 ] - [ -0.0002815100000000, 0.0000936600000000, -0.0001279300000000 ] - [ 0.0004099600000000, 0.0003428400000000, -0.0000057100000000 ] - [ 0.0002883900000000, 0.0000772300000000, 0.0000921600000000 ] - [ -0.0003167700000000, -0.0005912300000000, -0.0002068300000000 ] - [ -0.0003792100000000, -0.0003386000000000, -0.0000962500000000 ] - [ 0.0003322700000000, -0.0004827200000000, 0.0001324500000000 ] - [ 0.0005887900000000, -0.0001038800000000, 0.0001031000000000 ] - [ 0.0003551800000000, 0.0002326200000000, 0.0000367900000000 ] - [ 0.0005272700000000, 0.0003916600000000, 0.0003935200000000 ] - [ -0.0005246700000000, -0.0000537700000000, -0.0008277500000000 ] - [ -0.0003978800000000, 0.0003065300000000, -0.0000464800000000 ] - [ 0.0008292300000000, 0.0009870600000000, 0.0023743600000000 ] - [ 0.0000132900000000, -0.0004595500000000, -0.0003676900000000 ] - [ -0.0004224200000000, -0.0005788700000000, 0.0007392700000000 ] - [ -0.0002524300000000, -0.0002197300000000, 0.0005998400000000 ] - [ -0.0001223800000000, 0.0004611500000000, 0.0004063700000000 ] - [ 0.0001896000000000, 0.0004033900000000, 0.0003796700000000 ] - [ -0.0003718400000000, -0.0000071500000000, -0.0000776100000000 ] - [ 0.0000625500000000, 0.0004805400000000, -0.0003573900000000 ] - [ -0.0002471100000000, 0.0008354000000000, -0.0001203300000000 ] - [ 0.0007214300000000, 0.0010242700000000, -0.0001744000000000 ] - [ -0.0000111900000000, -0.0010175900000000, -0.0000049600000000 ] - [ 0.0003754600000000, -0.0016486100000000, 0.0005618000000000 ] - [ 0.0006299900000000, 0.0003552200000000, 0.0001512300000000 ] - [ 0.0003141600000000, 0.0000563700000000, 0.0000444600000000 ] - [ -0.0006604100000000, 0.0001829800000000, 0.0000696100000000 ] - [ 0.0011972900000000, 0.0016049400000000, 0.0004568900000000 ] - [ -0.0003391900000000, -0.0000577600000000, -0.0000373300000000 ] - [ -0.0002894700000000, -0.0001508300000000, -0.0000490300000000 ] - [ 0.0004578100000000, -0.0007720000000000, 0.0000053100000000 ] - [ 0.0003301500000000, -0.0000204400000000, 0.0001191100000000 ] - [ -0.0002833000000000, -0.0000812200000000, 0.0005575900000000 ] - [ -0.0003832500000000, -0.0002527800000000, -0.0000008200000000 ] - [ -0.0013658300000000, 0.0045066300000000, 0.0046418400000000 ] - [ 0.0003940100000000, -0.0002659300000000, 0.0000601300000000 ] - [ 0.0003231400000000, 0.0003521800000000, 0.0001203500000000 ] - [ 0.0004453900000000, 0.0003356100000000, 0.0000902900000000 ] - [ -0.0001095900000000, 0.0002950500000000, -0.0002601200000000 ] - [ -0.0004440900000000, 0.0003571100000000, -0.0001262000000000 ] - [ 0.0007136700000000, -0.0008007800000000, -0.0000603100000000 ] - [ -0.0001300600000000, -0.0005110900000000, -0.0002676200000000 ] - [ -0.0005422600000000, -0.0016343700000000, 0.0006021700000000 ] - [ 0.0000905600000000, -0.0004814200000000, 0.0003271900000000 ] - [ -0.0000565800000000, 0.0005732100000000, 0.0002948700000000 ] - [ 0.0000667100000000, 0.0005021900000000, 0.0003678000000000 ] - [ 0.0000209700000000, 0.0005518500000000, -0.0003749300000000 ] - [ -0.0000768200000000, 0.0005457400000000, -0.0004859800000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007152400000000, -0.0010165000000000, -0.0006686000000000 ] - [ 0.0000268000000000, 0.0002437800000000, 0.0000303400000000 ] - [ -0.0001016600000000, -0.0001546800000000, 0.0000007200000000 ] - [ 0.0000452100000000, -0.0001828800000000, -0.0000142400000000 ] - [ -0.0001485900000000, -0.0002814400000000, -0.0001480900000000 ] - [ 0.0000721300000000, 0.0000005000000000, 0.0000286400000000 ] - [ -0.0006340400000000, -0.0003942800000000, 0.0002679200000000 ] - [ 0.0000199000000000, 0.0000214600000000, -0.0000061100000000 ] - [ -0.0000333200000000, 0.0003473700000000, 0.0003798100000000 ] - [ 0.0001342300000000, -0.0001149200000000, 0.0000587000000000 ] - [ 0.0008998500000000, 0.0002144000000000, -0.0001964200000000 ] - [ -0.0001145500000000, -0.0001629400000000, -0.0000397000000000 ] - [ -0.0001631900000000, 0.0000886700000000, 0.0000569800000000 ] - [ -0.0000616700000000, 0.0000860100000000, -0.0000387400000000 ] - [ 0.0003103800000000, -0.0004558800000000, -0.0003523900000000 ] - [ 0.0000996700000000, 0.0001207100000000, 0.0000559200000000 ] - [ -0.0001235000000000, 0.0122746200000000, 0.0065265300000000 ] - [ -0.0002824600000000, -0.0000980700000000, -0.0000396600000000 ] - [ 0.0001872200000000, 0.0002632500000000, -0.0000239000000000 ] - [ 0.0002943200000000, -0.0000343700000000, 0.0001038200000000 ] - [ 0.0001619700000000, 0.0000006100000000, 0.0000040700000000 ] - [ 0.0002743700000000, 0.0000341100000000, -0.0000106100000000 ] - [ -0.0002841200000000, -0.0000088900000000, 0.0000116900000000 ] - [ -0.0001741100000000, 0.0000587900000000, -0.0000177300000000 ] - [ 0.0001091000000000, 0.0003716700000000, -0.0000666600000000 ] - [ -0.0010632600000000, 0.0001101700000000, 0.0004966000000000 ] - [ 0.0000167000000000, -0.0002354900000000, 0.0000223300000000 ] - [ -0.0000447400000000, -0.0003275800000000, -0.0000948300000000 ] - [ 0.0001011900000000, 0.0000389700000000, 0.0000927700000000 ] - [ -0.0000227100000000, 0.0000207800000000, 0.0000105500000000 ] - [ 0.0000494200000000, 0.0000660300000000, 0.0000356900000000 ] - [ -0.0007873700000000, -0.0003993000000000, -0.0005540600000000 ] - [ 0.0001671800000000, -0.0002892000000000, 0.0000950300000000 ] - [ 0.0001783100000000, -0.0002437100000000, 0.0000338800000000 ] - [ 0.0002822100000000, -0.0016927800000000, 0.0001074400000000 ] - [ -0.0001348300000000, -0.0001606700000000, -0.0000454600000000 ] - [ -0.0001487100000000, 0.0002124300000000, -0.0000526500000000 ] - [ -0.0001020500000000, 0.0001465200000000, -0.0000597000000000 ] - [ 0.0001313500000000, 0.0001428500000000, 0.0001173600000000 ] - [ 0.0004574100000000, 0.0003756000000000, 0.0000040100000000 ] - [ -0.0000589400000000, -0.0002296900000000, -0.0001146500000000 ] - [ -0.0003965300000000, -0.0002275500000000, -0.0000009200000000 ] - [ 0.0000628500000000, -0.0003358000000000, 0.0002794800000000 ] - [ 0.0003542400000000, -0.0001525500000000, 0.0000203300000000 ] - [ 0.0001497600000000, 0.0008029800000000, -0.0003842100000000 ] - [ 0.0002279100000000, 0.0000966600000000, 0.0000410800000000 ] - [ -0.0002564300000000, 0.0001794800000000, 0.0000472300000000 ] - [ -0.0001845200000000, 0.0001761100000000, -0.0000489700000000 ] - [ 0.0021289200000000, -0.0002617400000000, 0.0001666600000000 ] - [ 0.0006000200000000, 0.0001322800000000, 0.0006620800000000 ] - [ -0.0014622800000000, -0.0006345500000000, -0.0002752200000000 ] - [ 0.0000010100000000, 0.0014176900000000, 0.0000280100000000 ] - [ 0.0007594500000000, -0.0025405500000000, 0.0017514400000000 ] - [ 0.0006871200000000, -0.0000400700000000, 0.0008469000000000 ] - [ -0.0007380600000000, -0.0001232100000000, -0.0007990600000000 ] - [ -0.0003090300000000, -0.0004746000000000, -0.0005821100000000 ] - [ 0.0014187900000000, -0.0008299900000000, 0.0027872900000000 ] - [ 0.0005135000000000, 0.0000699000000000, 0.0009033700000000 ] - [ -0.0001190400000000, -0.0036525600000000, 0.0002710900000000 ] - [ -0.0005499800000000, 0.0000513900000000, -0.0008453800000000 ] - [ 0.0006821700000000, 0.0002149400000000, 0.0005951500000000 ] - [ 0.0006135300000000, -0.0000035500000000, 0.0008308100000000 ] - [ -0.0006174400000000, 0.0002253100000000, -0.0008301700000000 ] - [ -0.0005976900000000, 0.0000544800000000, -0.0008521500000000 ] - [ -0.0001452700000000, 0.0011213600000000, -0.0009543200000000 ] - [ -0.0000046800000000, 0.0009783600000000, -0.0000145400000000 ] - [ 0.0000010000000000, -0.0010718900000000, 0.0001043200000000 ] - [ -0.0000005500000000, -0.0009903200000000, 0.0000078100000000 ] - [ 0.0004046000000000, 0.0006148800000000, -0.0003368100000000 ] - [ 0.0003459700000000, 0.0000234100000000, 0.0000603500000000 ] - [ -0.0006181800000000, 0.0015144300000000, -0.0000988800000000 ] - [ -0.0003430700000000, -0.0000103000000000, -0.0001062500000000 ] - [ -0.0003115500000000, -0.0001395900000000, -0.0000150900000000 ] - [ -0.0003536200000000, -0.0000221200000000, -0.0000881200000000 ] - [ 0.0002257300000000, -0.0002702900000000, 0.0002217000000000 ] - [ 0.0003474800000000, -0.0000051500000000, 0.0001252700000000 ] - [ -0.0004842100000000, -0.0000365600000000, 0.0000881100000000 ] - [ -0.0004258800000000, -0.0002859800000000, -0.0000213100000000 ] - [ 0.0004729500000000, -0.0001425900000000, -0.0000145800000000 ] - [ 0.0002155700000000, -0.0005225500000000, 0.0000136200000000 ] - [ 0.0004500800000000, 0.0003916100000000, 0.0000799500000000 ] - [ 0.0002785000000000, 0.0002328400000000, -0.0002764000000000 ] - [ -0.0002808500000000, 0.0006601600000000, 0.0007498300000000 ] - [ -0.0004076800000000, 0.0003181700000000, -0.0000705400000000 ] - [ -0.0008107300000000, -0.0019570000000000, -0.0031214200000000 ] - [ 0.0000029500000000, -0.0005194200000000, -0.0003480400000000 ] - [ 0.0004029600000000, -0.0003965500000000, -0.0000200300000000 ] - [ 0.0002398800000000, -0.0007628900000000, 0.0001139900000000 ] - [ 0.0001066100000000, 0.0005187100000000, 0.0003092000000000 ] - [ -0.0002050600000000, 0.0005767700000000, 0.0003356800000000 ] - [ 0.0003864400000000, 0.0009868200000000, -0.0006376700000000 ] - [ -0.0000470300000000, 0.0004993200000000, -0.0003582400000000 ] - [ 0.0002427400000000, 0.0011492200000000, 0.0001248900000000 ] - [ -0.0007278000000000, 0.0009576500000000, 0.0001843000000000 ] - [ 0.0000132100000000, -0.0009674700000000, -0.0000007800000000 ] - [ -0.0003739000000000, -0.0003356200000000, -0.0005676200000000 ] - [ 0.0000065600000000, -0.0004260400000000, 0.0000641900000000 ] - [ 0.0003217500000000, -0.0001267100000000, 0.0001716400000000 ] - [ 0.0000259500000000, -0.0002536400000000, -0.0002859600000000 ] - [ -0.0018510500000000, -0.0016925400000000, -0.0006755700000000 ] - [ -0.0002958200000000, 0.0001288100000000, -0.0001784800000000 ] - [ -0.0003453200000000, 0.0002223700000000, -0.0001675100000000 ] - [ 0.0001783500000000, 0.0008427100000000, 0.0002104400000000 ] - [ 0.0003051800000000, 0.0000918400000000, 0.0000970200000000 ] - [ -0.0005214000000000, -0.0005419400000000, -0.0006712400000000 ] - [ -0.0004222800000000, -0.0003709000000000, -0.0001159200000000 ] - [ 0.0020986200000000, -0.0049328600000000, -0.0043578600000000 ] - [ 0.0004121600000000, -0.0003581300000000, 0.0000567500000000 ] - [ 0.0004822000000000, 0.0002728800000000, -0.0000027800000000 ] - [ 0.0003602500000000, 0.0002894900000000, 0.0000272900000000 ] - [ -0.0006959300000000, 0.0003298500000000, 0.0001421800000000 ] - [ -0.0003617600000000, 0.0002684200000000, 0.0000095800000000 ] - [ -0.0006940100000000, -0.0001808600000000, -0.0006531300000000 ] - [ 0.0001448200000000, -0.0004677700000000, -0.0004472700000000 ] - [ 0.0005252800000000, 0.0006475500000000, 0.0001128000000000 ] - [ -0.0001050300000000, -0.0004979700000000, 0.0003883400000000 ] - [ 0.0000411400000000, 0.0004069800000000, 0.0004204700000000 ] - [ -0.0000814400000000, 0.0004779400000000, 0.0003478300000000 ] - [ -0.0000052000000000, 0.0004281800000000, -0.0003410000000000 ] - [ 0.0000922100000000, 0.0004343800000000, -0.0002295400000000 ]- atom: 17 displacement: [ -0.0025106786449309, 0.0000000000000000, 0.0096796948682222 ] forces: - [ 0.0006643200000000, 0.0008503100000000, -0.0005347000000000 ] - [ -0.0000896600000000, 0.0002372300000000, 0.0000041000000000 ] - [ -0.0001410100000000, -0.0001440400000000, 0.0002496300000000 ] - [ 0.0000655500000000, -0.0002054800000000, -0.0000152500000000 ] - [ 0.0002156100000000, 0.0002480300000000, 0.0007247400000000 ] - [ 0.0000320900000000, -0.0000050800000000, 0.0000452800000000 ] - [ -0.0008665100000000, -0.0004907400000000, 0.0000846500000000 ] - [ -0.0000387900000000, 0.0000167200000000, -0.0000530900000000 ] - [ 0.0001679100000000, -0.0007653000000000, 0.0008220900000000 ] - [ 0.0000893200000000, -0.0001127300000000, 0.0000707300000000 ] - [ -0.0010478700000000, 0.0002127000000000, -0.0002590200000000 ] - [ -0.0002303600000000, -0.0002420800000000, -0.0000881400000000 ] - [ -0.0001252800000000, 0.0001305300000000, 0.0000931700000000 ] - [ -0.0001030100000000, 0.0000813100000000, 0.0000198800000000 ] - [ -0.0001414400000000, 0.0001926600000000, 0.0002000100000000 ] - [ 0.0001254500000000, 0.0001411300000000, 0.0000322000000000 ] - [ 0.0021111400000000, -0.0064643000000000, -0.0167227100000000 ] - [ -0.0003075300000000, -0.0000879300000000, -0.0000358400000000 ] - [ 0.0008424800000000, -0.0001288200000000, -0.0000036100000000 ] - [ -0.0000707700000000, -0.0000283300000000, 0.0000771400000000 ] - [ 0.0000627700000000, 0.0000897000000000, 0.0000705400000000 ] - [ 0.0004751000000000, 0.0001373200000000, -0.0000399800000000 ] - [ -0.0002654200000000, 0.0001344600000000, 0.0004268000000000 ] - [ -0.0001609400000000, 0.0000809700000000, -0.0000098000000000 ] - [ 0.0000295900000000, 0.0002968200000000, -0.0000564100000000 ] - [ -0.0009932000000000, -0.0006424400000000, 0.0000278700000000 ] - [ -0.0000232800000000, -0.0001793400000000, 0.0000507300000000 ] - [ 0.0000052300000000, -0.0003338300000000, 0.0002656500000000 ] - [ 0.0000778500000000, 0.0000264500000000, 0.0000561800000000 ] - [ -0.0000815700000000, -0.0001901900000000, 0.0001959900000000 ] - [ -0.0000824500000000, 0.0000106400000000, -0.0000475400000000 ] - [ 0.0006170700000000, 0.0000812000000000, -0.0001304300000000 ] - [ 0.0002230000000000, -0.0001696400000000, 0.0000563900000000 ] - [ -0.0001674000000000, -0.0000487700000000, 0.0002170400000000 ] - [ 0.0002700900000000, -0.0003314200000000, -0.0007590300000000 ] - [ -0.0001605100000000, -0.0001537400000000, -0.0000550800000000 ] - [ -0.0002901400000000, 0.0001345100000000, 0.0003875800000000 ] - [ -0.0000470500000000, 0.0001050100000000, -0.0000464900000000 ] - [ -0.0000099500000000, 0.0000859200000000, 0.0000424600000000 ] - [ 0.0008876000000000, 0.0002537700000000, -0.0000043300000000 ] - [ -0.0003208600000000, -0.0001499900000000, -0.0001689900000000 ] - [ -0.0002672400000000, 0.0000364000000000, -0.0001573000000000 ] - [ 0.0001878200000000, 0.0001971000000000, -0.0000456300000000 ] - [ 0.0002698000000000, -0.0001190000000000, 0.0000176400000000 ] - [ 0.0000757400000000, 0.0004683200000000, 0.0009192900000000 ] - [ 0.0001960100000000, 0.0000720100000000, 0.0000230900000000 ] - [ -0.0001941300000000, 0.0000523800000000, 0.0001170100000000 ] - [ -0.0001905100000000, 0.0001667600000000, 0.0001129200000000 ] - [ -0.0029604200000000, 0.0011277700000000, 0.0021311700000000 ] - [ 0.0005572200000000, 0.0001434800000000, 0.0006799500000000 ] - [ -0.0008811000000000, 0.0000437200000000, -0.0004775100000000 ] - [ -0.0015630200000000, 0.0000329400000000, -0.0014002000000000 ] - [ 0.0001646700000000, -0.0018331600000000, 0.0032340500000000 ] - [ 0.0007061500000000, 0.0000860000000000, 0.0008915500000000 ] - [ -0.0008137300000000, 0.0001965800000000, -0.0005984300000000 ] - [ -0.0002085300000000, -0.0005379600000000, -0.0001035400000000 ] - [ 0.0008840400000000, 0.0002033300000000, 0.0012805500000000 ] - [ 0.0004137900000000, -0.0000250400000000, 0.0008711400000000 ] - [ -0.0003320900000000, 0.0008638900000000, -0.0043921300000000 ] - [ -0.0006787900000000, 0.0000173400000000, -0.0008813400000000 ] - [ 0.0004213400000000, 0.0004302400000000, 0.0011033600000000 ] - [ 0.0010902500000000, -0.0000448400000000, 0.0006134100000000 ] - [ -0.0008950000000000, -0.0002512400000000, -0.0003927300000000 ] - [ -0.0005950100000000, -0.0000034500000000, -0.0007575900000000 ] - [ 0.0001565300000000, 0.0009945100000000, 0.0000856000000000 ] - [ 0.0000660900000000, 0.0009989700000000, 0.0000451200000000 ] - [ 0.0000098300000000, -0.0009492100000000, -0.0002586500000000 ] - [ -0.0001279500000000, -0.0010067800000000, -0.0000628300000000 ] - [ 0.0001413100000000, -0.0002180000000000, 0.0001571100000000 ] - [ 0.0003878000000000, 0.0000099600000000, 0.0000608700000000 ] - [ -0.0001968500000000, -0.0004436800000000, 0.0007426800000000 ] - [ -0.0002974900000000, -0.0000456300000000, -0.0000751600000000 ] - [ -0.0001862100000000, 0.0002855200000000, -0.0005052900000000 ] - [ -0.0003418800000000, 0.0000225300000000, -0.0001382200000000 ] - [ 0.0006756700000000, -0.0002849600000000, -0.0001547500000000 ] - [ 0.0002689500000000, 0.0001096500000000, 0.0002851300000000 ] - [ 0.0003169500000000, -0.0010411100000000, -0.0008713500000000 ] - [ -0.0004237500000000, -0.0003100700000000, -0.0000203800000000 ] - [ 0.0004642700000000, -0.0004087900000000, 0.0002215600000000 ] - [ 0.0003026200000000, -0.0005656700000000, 0.0006595400000000 ] - [ 0.0002804400000000, 0.0001468500000000, -0.0002905900000000 ] - [ 0.0003489400000000, 0.0001546600000000, -0.0006307800000000 ] - [ -0.0000922300000000, -0.0004949900000000, 0.0015514200000000 ] - [ -0.0003917300000000, 0.0003069600000000, -0.0000846000000000 ] - [ 0.0017166400000000, 0.0022678600000000, 0.0075266800000000 ] - [ 0.0000491600000000, -0.0005244400000000, -0.0003503900000000 ] - [ 0.0005134900000000, -0.0003919200000000, 0.0006784000000000 ] - [ 0.0000977000000000, -0.0003573800000000, 0.0005338900000000 ] - [ 0.0001096700000000, 0.0004226700000000, 0.0001486500000000 ] - [ -0.0001785700000000, 0.0005544000000000, 0.0001771700000000 ] - [ 0.0006260900000000, 0.0009485100000000, -0.0010636000000000 ] - [ -0.0000084800000000, 0.0004684000000000, -0.0003518900000000 ] - [ 0.0002394500000000, 0.0010659200000000, 0.0001469800000000 ] - [ 0.0008200800000000, 0.0007276400000000, 0.0003431100000000 ] - [ -0.0000277100000000, -0.0010341800000000, -0.0001082000000000 ] - [ -0.0004025700000000, -0.0005893700000000, -0.0009376400000000 ] - [ 0.0012960300000000, 0.0001816700000000, -0.0004192200000000 ] - [ 0.0002993400000000, -0.0000921100000000, 0.0001574400000000 ] - [ -0.0003046900000000, -0.0000167400000000, -0.0000603400000000 ] - [ -0.0001627300000000, -0.0000472500000000, 0.0003391700000000 ] - [ -0.0003057400000000, 0.0000288100000000, -0.0002005300000000 ] - [ -0.0001991500000000, 0.0001645700000000, -0.0004522600000000 ] - [ -0.0000338600000000, 0.0008491100000000, -0.0002732300000000 ] - [ 0.0003436200000000, -0.0000185100000000, 0.0000857000000000 ] - [ -0.0005255700000000, -0.0002614800000000, -0.0000242300000000 ] - [ -0.0002714400000000, -0.0002442000000000, -0.0001427400000000 ] - [ -0.0014988200000000, 0.0036174400000000, 0.0055103700000000 ] - [ 0.0004225800000000, -0.0003238800000000, 0.0001245500000000 ] - [ 0.0004530500000000, 0.0003041900000000, -0.0003150200000000 ] - [ 0.0003914400000000, 0.0002873300000000, -0.0000253000000000 ] - [ -0.0002004500000000, 0.0002282400000000, -0.0001529400000000 ] - [ -0.0005385700000000, 0.0003743600000000, 0.0000781300000000 ] - [ -0.0004113800000000, -0.0003759700000000, -0.0003682900000000 ] - [ 0.0001824100000000, -0.0004931200000000, -0.0003932300000000 ] - [ -0.0004379000000000, -0.0004187100000000, 0.0012396900000000 ] - [ 0.0000215100000000, -0.0004847000000000, 0.0004025500000000 ] - [ 0.0001828100000000, 0.0005024100000000, 0.0000159900000000 ] - [ -0.0000380400000000, 0.0004919400000000, 0.0003144600000000 ] - [ 0.0002621800000000, 0.0004349800000000, -0.0004925600000000 ] - [ -0.0004272500000000, 0.0004959700000000, -0.0003868900000000 ]- atom: 17 displacement: [ 0.0025106786449309, 0.0000000000000000, -0.0096796948682222 ] forces: - [ -0.0006644900000000, -0.0003974700000000, 0.0005379800000000 ] - [ 0.0000899400000000, 0.0002137900000000, -0.0000036700000000 ] - [ 0.0001404400000000, -0.0003063100000000, -0.0002485900000000 ] - [ -0.0000652900000000, -0.0002457900000000, 0.0000157000000000 ] - [ -0.0002148300000000, -0.0002465100000000, -0.0007224200000000 ] - [ -0.0000316200000000, 0.0000052300000000, -0.0000444900000000 ] - [ 0.0008607400000000, 0.0004862200000000, -0.0000849200000000 ] - [ 0.0000387800000000, -0.0000165200000000, 0.0000530600000000 ] - [ 0.0000547700000000, 0.0005072300000000, -0.0007135700000000 ] - [ 0.0001334700000000, -0.0001499700000000, 0.0000402200000000 ] - [ 0.0008229300000000, -0.0004690400000000, 0.0001448800000000 ] - [ 0.0000063700000000, -0.0000197000000000, -0.0000218400000000 ] - [ -0.0000982000000000, 0.0001293400000000, -0.0002061900000000 ] - [ -0.0001182200000000, 0.0001820800000000, -0.0001279000000000 ] - [ 0.0003670700000000, 0.0000614000000000, -0.0000851600000000 ] - [ 0.0000949600000000, 0.0001205700000000, 0.0000754600000000 ] - [ -0.0024583400000000, 0.0063746200000000, 0.0167948800000000 ] - [ -0.0001492500000000, -0.0000862000000000, -0.0000139000000000 ] - [ -0.0003959800000000, -0.0000462200000000, 0.0000597500000000 ] - [ 0.0005203300000000, -0.0001440600000000, -0.0000221600000000 ] - [ 0.0003953600000000, 0.0000810500000000, -0.0000201500000000 ] - [ -0.0000246500000000, 0.0000379600000000, 0.0000940700000000 ] - [ -0.0001896400000000, 0.0000329900000000, -0.0004763700000000 ] - [ -0.0002962800000000, 0.0000884700000000, -0.0000407800000000 ] - [ -0.0000292800000000, 0.0001538000000000, 0.0000567200000000 ] - [ 0.0010015300000000, 0.0010989800000000, -0.0000245700000000 ] - [ 0.0000230400000000, -0.0002716900000000, -0.0000500900000000 ] - [ -0.0000055700000000, -0.0001165100000000, -0.0002648000000000 ] - [ -0.0000779100000000, -0.0000265100000000, -0.0000557300000000 ] - [ 0.0000819000000000, 0.0001910700000000, -0.0001958800000000 ] - [ 0.0000824000000000, -0.0000107200000000, 0.0000475800000000 ] - [ -0.0006170900000000, -0.0000817800000000, 0.0001287900000000 ] - [ -0.0000002000000000, -0.0000901900000000, 0.0000572600000000 ] - [ 0.0003887500000000, -0.0002137600000000, -0.0001069600000000 ] - [ -0.0004935700000000, 0.0000772200000000, 0.0006406600000000 ] - [ -0.0000595600000000, -0.0001081000000000, -0.0000518900000000 ] - [ 0.0000667300000000, 0.0001269200000000, -0.0004995400000000 ] - [ -0.0001763100000000, 0.0001547900000000, -0.0000666100000000 ] - [ 0.0002306400000000, 0.0001759200000000, 0.0000653700000000 ] - [ -0.0006600300000000, 0.0000037900000000, 0.0001182700000000 ] - [ -0.0001369600000000, -0.0000195800000000, 0.0001178300000000 ] - [ -0.0001801700000000, -0.0002150100000000, 0.0001026600000000 ] - [ 0.0002598900000000, -0.0003723200000000, 0.0001026700000000 ] - [ 0.0001907600000000, -0.0000468100000000, 0.0000302600000000 ] - [ 0.0003653500000000, -0.0002835100000000, -0.0008529700000000 ] - [ 0.0002627000000000, 0.0000994400000000, 0.0000260900000000 ] - [ -0.0002613300000000, 0.0001164700000000, -0.0001652600000000 ] - [ -0.0002546300000000, 0.0000087800000000, -0.0001688500000000 ] - [ 0.0042371200000000, -0.0011189000000000, -0.0004854000000000 ] - [ 0.0007224600000000, -0.0001253200000000, 0.0009824600000000 ] - [ -0.0003941100000000, -0.0000238500000000, -0.0011881000000000 ] - [ 0.0002802600000000, 0.0000001200000000, -0.0002529100000000 ] - [ 0.0011137800000000, 0.0018152800000000, -0.0015585800000000 ] - [ 0.0005746100000000, -0.0001047800000000, 0.0007689500000000 ] - [ -0.0004664900000000, -0.0002146400000000, -0.0010615100000000 ] - [ -0.0010700000000000, 0.0005185100000000, -0.0015560600000000 ] - [ 0.0003963000000000, -0.0001843700000000, 0.0003813900000000 ] - [ 0.0008662100000000, 0.0000443800000000, 0.0007905500000000 ] - [ -0.0009455300000000, -0.0008536500000000, 0.0027363100000000 ] - [ -0.0006011900000000, 0.0000019400000000, -0.0007785100000000 ] - [ 0.0008578300000000, -0.0004451400000000, 0.0005571500000000 ] - [ 0.0001921600000000, 0.0000259200000000, 0.0010461200000000 ] - [ -0.0003853300000000, 0.0002321500000000, -0.0012679200000000 ] - [ -0.0006844300000000, -0.0000155000000000, -0.0009024900000000 ] - [ -0.0001581600000000, 0.0009880800000000, -0.0000792600000000 ] - [ -0.0000678700000000, 0.0009867200000000, -0.0000395500000000 ] - [ -0.0000078600000000, -0.0010364400000000, 0.0002532300000000 ] - [ 0.0001292400000000, -0.0009787100000000, 0.0000570600000000 ] - [ 0.0004949100000000, 0.0001480100000000, 0.0000598800000000 ] - [ 0.0002472500000000, -0.0000816800000000, 0.0001568900000000 ] - [ -0.0004386100000000, 0.0003719600000000, -0.0009609300000000 ] - [ -0.0003381500000000, -0.0000260700000000, -0.0001420100000000 ] - [ -0.0004485500000000, -0.0002132700000000, 0.0002879200000000 ] - [ -0.0002940800000000, 0.0000488600000000, -0.0000790300000000 ] - [ -0.0000377900000000, 0.0003536800000000, 0.0003716800000000 ] - [ 0.0003661400000000, -0.0000376200000000, -0.0000662200000000 ] - [ -0.0011177100000000, 0.0004148900000000, 0.0007558600000000 ] - [ -0.0003809100000000, -0.0003143800000000, -0.0000956500000000 ] - [ 0.0003400500000000, -0.0002161300000000, -0.0001043500000000 ] - [ 0.0005015300000000, -0.0000610100000000, -0.0005429000000000 ] - [ 0.0005242000000000, 0.0004773000000000, 0.0004059600000000 ] - [ 0.0004551900000000, 0.0004701300000000, 0.0007466400000000 ] - [ -0.0007042100000000, 0.0010359500000000, -0.0015719000000000 ] - [ -0.0004131000000000, 0.0003172100000000, -0.0000304100000000 ] - [ -0.0017367800000000, -0.0033924700000000, -0.0085799200000000 ] - [ -0.0000324000000000, -0.0004554000000000, -0.0003636600000000 ] - [ -0.0005290200000000, -0.0005860800000000, 0.0000448100000000 ] - [ -0.0001113700000000, -0.0006254200000000, 0.0001784100000000 ] - [ -0.0001257000000000, 0.0005573700000000, 0.0005653100000000 ] - [ 0.0001606600000000, 0.0004261000000000, 0.0005371600000000 ] - [ -0.0006080700000000, 0.0000327800000000, 0.0003474200000000 ] - [ 0.0000248500000000, 0.0005115700000000, -0.0003617700000000 ] - [ -0.0002437100000000, 0.0009186700000000, -0.0001421000000000 ] - [ -0.0008238500000000, 0.0012578200000000, -0.0003401300000000 ] - [ 0.0000298300000000, -0.0009512000000000, 0.0001029500000000 ] - [ 0.0004042500000000, -0.0013964800000000, 0.0009313100000000 ] - [ -0.0006649000000000, -0.0002509400000000, 0.0006412600000000 ] - [ 0.0003363000000000, 0.0000208700000000, 0.0000600800000000 ] - [ -0.0003321400000000, -0.0000539400000000, -0.0001555300000000 ] - [ -0.0005033300000000, -0.0000333600000000, -0.0005630200000000 ] - [ -0.0003293700000000, 0.0000427600000000, -0.0000167900000000 ] - [ -0.0004365700000000, -0.0000927200000000, 0.0002344200000000 ] - [ 0.0006681300000000, -0.0007698400000000, 0.0004886100000000 ] - [ 0.0002916100000000, 0.0000901000000000, 0.0001324400000000 ] - [ -0.0002786000000000, -0.0003632900000000, -0.0000914400000000 ] - [ -0.0005340400000000, -0.0003803000000000, 0.0000273100000000 ] - [ 0.0022682200000000, -0.0040989600000000, -0.0053279200000000 ] - [ 0.0003822000000000, -0.0003002000000000, -0.0000087700000000 ] - [ 0.0003519700000000, 0.0003199500000000, 0.0004311100000000 ] - [ 0.0004129300000000, 0.0003371300000000, 0.0001410900000000 ] - [ -0.0006049800000000, 0.0003951800000000, 0.0000388900000000 ] - [ -0.0002669200000000, 0.0002503000000000, -0.0001916700000000 ] - [ 0.0004285000000000, -0.0006043600000000, -0.0003453300000000 ] - [ -0.0001658100000000, -0.0004869200000000, -0.0003206900000000 ] - [ 0.0004210500000000, -0.0005608100000000, -0.0005252400000000 ] - [ -0.0000383400000000, -0.0004953300000000, 0.0003122400000000 ] - [ -0.0001990800000000, 0.0004774800000000, 0.0006984100000000 ] - [ 0.0000214000000000, 0.0004883100000000, 0.0003998400000000 ] - [ -0.0002440300000000, 0.0005442500000000, -0.0002213400000000 ] - [ 0.0004425000000000, 0.0004839300000000, -0.0003270100000000 ]- atom: 49 displacement: [ 0.0099999856976940, 0.0000000000000000, 0.0000169128919651 ] forces: - [ 0.0019888000000000, 0.0032474600000000, -0.0014908700000000 ] - [ 0.0005563900000000, 0.0001130600000000, -0.0000401700000000 ] - [ -0.0000990200000000, -0.0001693800000000, -0.0001118500000000 ] - [ 0.0001485000000000, -0.0002132900000000, 0.0001603400000000 ] - [ 0.0009411200000000, 0.0026314300000000, 0.0050362600000000 ] - [ 0.0003538300000000, 0.0000623500000000, 0.0000532300000000 ] - [ -0.0001534400000000, 0.0001146900000000, -0.0006859400000000 ] - [ 0.0006001100000000, -0.0000359700000000, 0.0003311600000000 ] - [ -0.0031840700000000, -0.0040605700000000, 0.0022053400000000 ] - [ 0.0004744000000000, -0.0002353100000000, 0.0000856600000000 ] - [ -0.0000275700000000, -0.0004886000000000, -0.0005834400000000 ] - [ 0.0000928000000000, 0.0001348800000000, 0.0002180800000000 ] - [ -0.0007397200000000, 0.0000016000000000, 0.0003532600000000 ] - [ -0.0000845400000000, 0.0001562600000000, -0.0002132100000000 ] - [ 0.0000323600000000, 0.0000996200000000, -0.0002701200000000 ] - [ 0.0002981400000000, 0.0001233900000000, 0.0001752300000000 ] - [ -0.0014700900000000, -0.0015805700000000, -0.0040554000000000 ] - [ 0.0004838400000000, -0.0000501700000000, 0.0000699600000000 ] - [ 0.0031384900000000, -0.0009145100000000, 0.0005384700000000 ] - [ 0.0025419500000000, 0.0005603100000000, -0.0003241700000000 ] - [ 0.0002003100000000, 0.0001890700000000, -0.0001565400000000 ] - [ 0.0001406700000000, -0.0002394900000000, 0.0004523500000000 ] - [ 0.0004238000000000, 0.0002114600000000, -0.0003424400000000 ] - [ 0.0000187900000000, 0.0001353000000000, 0.0001024800000000 ] - [ 0.0003308600000000, 0.0001066100000000, 0.0000287200000000 ] - [ -0.0006324400000000, 0.0012527100000000, 0.0017843800000000 ] - [ 0.0000639300000000, -0.0001863000000000, 0.0001348300000000 ] - [ 0.0000646400000000, -0.0000901700000000, -0.0000141100000000 ] - [ 0.0004210300000000, 0.0000106500000000, 0.0002099500000000 ] - [ 0.0011018700000000, 0.0016076800000000, -0.0012412500000000 ] - [ 0.0001821100000000, -0.0001575200000000, -0.0000520000000000 ] - [ -0.0003947300000000, 0.0002138700000000, 0.0001685200000000 ] - [ 0.0005585300000000, -0.0000114700000000, 0.0002647700000000 ] - [ 0.0006736900000000, -0.0016329800000000, -0.0015881800000000 ] - [ -0.0019433000000000, -0.0003719000000000, 0.0008028400000000 ] - [ 0.0002605500000000, 0.0000036700000000, -0.0000630500000000 ] - [ -0.0003864800000000, -0.0007740900000000, -0.0026295500000000 ] - [ 0.0002210700000000, 0.0000222200000000, 0.0000844300000000 ] - [ 0.0002150300000000, 0.0000767600000000, -0.0001319000000000 ] - [ -0.0002170300000000, 0.0002981400000000, 0.0004503600000000 ] - [ 0.0000238400000000, 0.0000369300000000, -0.0001978100000000 ] - [ 0.0003157400000000, -0.0008697800000000, 0.0003617800000000 ] - [ -0.0009590800000000, 0.0004398400000000, 0.0000295100000000 ] - [ 0.0006948100000000, 0.0000022300000000, 0.0001099000000000 ] - [ 0.0000666900000000, 0.0000681900000000, -0.0002737700000000 ] - [ 0.0004238500000000, 0.0000483000000000, 0.0001258100000000 ] - [ -0.0003093300000000, 0.0000615400000000, 0.0004116200000000 ] - [ -0.0000504000000000, 0.0001307300000000, -0.0002088600000000 ] - [ -0.1481933800000000, -0.0053181800000000, 0.0122166600000000 ] - [ 0.0017735700000000, -0.0001917700000000, 0.0011659000000000 ] - [ 0.0020748500000000, 0.0010452100000000, -0.0012651700000000 ] - [ 0.0041683400000000, 0.0036768300000000, 0.0042907200000000 ] - [ 0.0002869600000000, 0.0002812500000000, 0.0004631200000000 ] - [ 0.0013154500000000, 0.0002276700000000, 0.0009668000000000 ] - [ -0.0014753000000000, 0.0010290100000000, 0.0006670700000000 ] - [ -0.0011988600000000, -0.0011882300000000, -0.0016520200000000 ] - [ 0.0018619000000000, 0.0000640000000000, 0.0004489200000000 ] - [ 0.0018628900000000, -0.0001482500000000, 0.0006580000000000 ] - [ -0.0039770400000000, -0.0002146300000000, -0.0014798500000000 ] - [ 0.0002647100000000, -0.0000039500000000, -0.0005814500000000 ] - [ 0.0005361600000000, -0.0002500900000000, 0.0004062400000000 ] - [ 0.0005350600000000, 0.0001501300000000, 0.0013032200000000 ] - [ -0.0020276700000000, -0.0012069800000000, -0.0022051400000000 ] - [ -0.0001546500000000, -0.0000467000000000, -0.0007165300000000 ] - [ 0.0004978000000000, 0.0019209500000000, 0.0004476600000000 ] - [ -0.0004754500000000, 0.0009764600000000, -0.0003327700000000 ] - [ 0.0003892700000000, -0.0006067800000000, 0.0002648600000000 ] - [ -0.0002013500000000, -0.0010126600000000, -0.0002763800000000 ] - [ -0.0000098500000000, -0.0007593200000000, 0.0000867700000000 ] - [ -0.0002482100000000, -0.0001568200000000, 0.0002914900000000 ] - [ 0.0002963400000000, -0.0002733200000000, 0.0005117400000000 ] - [ -0.0008411200000000, 0.0002310300000000, -0.0001806700000000 ] - [ 0.0012746600000000, 0.0012239900000000, -0.0002388900000000 ] - [ -0.0006315700000000, -0.0000006700000000, -0.0001692600000000 ] - [ 0.0003439400000000, 0.0002486100000000, 0.0003860700000000 ] - [ 0.0002351200000000, -0.0001724100000000, -0.0001360200000000 ] - [ 0.0106717300000000, -0.0021004100000000, -0.0018949300000000 ] - [ -0.0008625900000000, -0.0003619700000000, -0.0002922000000000 ] - [ -0.0001878400000000, -0.0009683900000000, 0.0007090100000000 ] - [ -0.0012351600000000, -0.0000495000000000, -0.0030635200000000 ] - [ -0.0000538400000000, -0.0005098900000000, -0.0016665300000000 ] - [ 0.0003973200000000, 0.0011745000000000, 0.0012159200000000 ] - [ -0.0000005200000000, -0.0000804600000000, 0.0006297500000000 ] - [ -0.0007959800000000, 0.0003932800000000, -0.0004005400000000 ] - [ 0.0796071300000000, -0.0157686700000000, -0.0185646000000000 ] - [ -0.0010264800000000, -0.0003671000000000, -0.0002813900000000 ] - [ -0.0022088700000000, -0.0009391100000000, 0.0013728500000000 ] - [ -0.0014956200000000, -0.0007378300000000, -0.0005424800000000 ] - [ 0.0008236400000000, 0.0002836700000000, 0.0001415800000000 ] - [ -0.0002143400000000, 0.0008617100000000, 0.0005954100000000 ] - [ 0.0003710400000000, 0.0004955400000000, -0.0001842300000000 ] - [ -0.0006656000000000, 0.0004487000000000, -0.0005142300000000 ] - [ -0.0009255200000000, 0.0008095200000000, -0.0004601300000000 ] - [ 0.0187907800000000, -0.0146078600000000, 0.0182354200000000 ] - [ -0.0002435100000000, -0.0013062000000000, -0.0005551900000000 ] - [ 0.0003327200000000, -0.0008872800000000, 0.0003818200000000 ] - [ 0.0335586400000000, 0.0358638000000000, -0.0103145600000000 ] - [ -0.0003472200000000, -0.0001601000000000, -0.0000124700000000 ] - [ -0.0015668600000000, 0.0005451800000000, 0.0002772500000000 ] - [ 0.0010452300000000, -0.0015158000000000, -0.0012494800000000 ] - [ -0.0003832200000000, -0.0000640500000000, -0.0004878900000000 ] - [ 0.0005633200000000, -0.0003056400000000, -0.0005022900000000 ] - [ 0.0007242900000000, 0.0000491600000000, 0.0001064600000000 ] - [ -0.0000009200000000, -0.0000338700000000, 0.0000748300000000 ] - [ -0.0010197200000000, 0.0001707200000000, -0.0005685700000000 ] - [ -0.0007604900000000, -0.0002935100000000, 0.0000780000000000 ] - [ 0.0011769600000000, -0.0000608000000000, 0.0006118500000000 ] - [ -0.0000215200000000, -0.0002500500000000, -0.0001213500000000 ] - [ 0.0013661000000000, -0.0002620600000000, 0.0014762200000000 ] - [ 0.0001195300000000, 0.0002832000000000, -0.0001081200000000 ] - [ -0.0003988900000000, 0.0002288100000000, 0.0003589700000000 ] - [ -0.0004558000000000, 0.0003451100000000, -0.0004249400000000 ] - [ -0.0008189000000000, -0.0003025200000000, -0.0003134400000000 ] - [ -0.0011494400000000, -0.0010530700000000, -0.0003129700000000 ] - [ 0.0022488500000000, 0.0001486500000000, -0.0000053000000000 ] - [ -0.0008185200000000, -0.0005742500000000, 0.0004296000000000 ] - [ 0.0005858700000000, 0.0003963200000000, 0.0012625800000000 ] - [ -0.0005154500000000, 0.0005253100000000, 0.0002504300000000 ] - [ -0.0000051100000000, 0.0005352700000000, -0.0002648100000000 ] - [ 0.0001109300000000, 0.0003986600000000, -0.0005174600000000 ]- atom: 49 displacement: [ -0.0099999856976940, 0.0000000000000000, -0.0000169128919651 ] forces: - [ -0.0020136300000000, -0.0028030900000000, 0.0015011300000000 ] - [ -0.0005568300000000, 0.0003390000000000, 0.0000405100000000 ] - [ 0.0001001400000000, -0.0002862600000000, 0.0001122800000000 ] - [ -0.0001489600000000, -0.0002408300000000, -0.0001613300000000 ] - [ -0.0009613500000000, -0.0026507600000000, -0.0050835900000000 ] - [ -0.0003529500000000, -0.0000629500000000, -0.0000528700000000 ] - [ 0.0001517400000000, -0.0001136900000000, 0.0006856400000000 ] - [ -0.0006024400000000, 0.0000350200000000, -0.0003308000000000 ] - [ 0.0034113800000000, 0.0038345400000000, -0.0020962700000000 ] - [ -0.0002488500000000, -0.0000164000000000, 0.0000386200000000 ] - [ -0.0002001400000000, 0.0002373800000000, 0.0004591100000000 ] - [ -0.0003178200000000, -0.0003835400000000, -0.0003428200000000 ] - [ 0.0005143200000000, 0.0002494200000000, -0.0004813500000000 ] - [ -0.0001420700000000, 0.0000956200000000, 0.0000896000000000 ] - [ 0.0001944300000000, 0.0001498700000000, 0.0003972300000000 ] - [ -0.0000722800000000, 0.0001265300000000, -0.0000516000000000 ] - [ 0.0010297100000000, 0.0014090500000000, 0.0040243600000000 ] - [ -0.0009270100000000, -0.0001306400000000, -0.0001248300000000 ] - [ -0.0026965600000000, 0.0007317200000000, -0.0004731200000000 ] - [ -0.0020899500000000, -0.0007281700000000, 0.0003807200000000 ] - [ 0.0002379100000000, -0.0000067000000000, 0.0002112900000000 ] - [ 0.0002980300000000, 0.0004240100000000, -0.0003992600000000 ] - [ -0.0008630800000000, -0.0000275600000000, 0.0002955000000000 ] - [ -0.0004632000000000, 0.0000425700000000, -0.0001580000000000 ] - [ -0.0003317600000000, 0.0003453200000000, -0.0000279600000000 ] - [ 0.0006399500000000, -0.0007955100000000, -0.0017846700000000 ] - [ -0.0000642700000000, -0.0002674800000000, -0.0001353700000000 ] - [ -0.0000646600000000, -0.0003638900000000, 0.0000144500000000 ] - [ -0.0004228900000000, -0.0000109000000000, -0.0002106200000000 ] - [ -0.0011008100000000, -0.0016143500000000, 0.0012486800000000 ] - [ -0.0001824500000000, 0.0001571400000000, 0.0000512600000000 ] - [ 0.0003959200000000, -0.0002136300000000, -0.0001674700000000 ] - [ -0.0003333800000000, -0.0002388300000000, -0.0001389500000000 ] - [ -0.0004379600000000, 0.0013640400000000, 0.0017102000000000 ] - [ 0.0017188900000000, 0.0001185400000000, -0.0009190900000000 ] - [ -0.0004859100000000, -0.0002540100000000, -0.0000606000000000 ] - [ 0.0001501200000000, 0.0010214400000000, 0.0025020400000000 ] - [ -0.0004488900000000, 0.0002294200000000, -0.0002093900000000 ] - [ 0.0000108200000000, 0.0001731300000000, 0.0002544600000000 ] - [ 0.0004449200000000, -0.0000511400000000, -0.0003260300000000 ] - [ -0.0004640900000000, -0.0002173600000000, 0.0001433300000000 ] - [ -0.0007562600000000, 0.0006968300000000, -0.0004216200000000 ] - [ 0.0014060000000000, -0.0006153800000000, 0.0000214600000000 ] - [ -0.0002522000000000, -0.0001797200000000, -0.0000547200000000 ] - [ 0.0003727500000000, 0.0001136700000000, 0.0003306900000000 ] - [ 0.0000193500000000, 0.0001331400000000, -0.0000714400000000 ] - [ -0.0001298800000000, 0.0001163700000000, -0.0004685900000000 ] - [ -0.0003897200000000, 0.0000488100000000, 0.0001535200000000 ] - [ 0.1530270200000000, 0.0035476900000000, -0.0121760300000000 ] - [ -0.0004993900000000, 0.0002056300000000, 0.0005024800000000 ] - [ -0.0033455000000000, -0.0010293000000000, -0.0003903400000000 ] - [ -0.0054354200000000, -0.0037132900000000, -0.0059550400000000 ] - [ 0.0009868300000000, -0.0002995600000000, 0.0012058100000000 ] - [ -0.0000423600000000, -0.0002442900000000, 0.0006989200000000 ] - [ 0.0002037500000000, -0.0010477200000000, -0.0023407400000000 ] - [ -0.0000767700000000, 0.0011643800000000, -0.0000197500000000 ] - [ -0.0005959400000000, -0.0000526900000000, 0.0012205200000000 ] - [ -0.0005942500000000, 0.0001614000000000, 0.0010092000000000 ] - [ 0.0027069700000000, 0.0002313800000000, -0.0001837500000000 ] - [ -0.0015417700000000, 0.0000189700000000, -0.0010860200000000 ] - [ 0.0007393800000000, 0.0002347000000000, 0.0012602500000000 ] - [ 0.0007413400000000, -0.0001653400000000, 0.0003622800000000 ] - [ 0.0007587100000000, 0.0011996000000000, 0.0005418800000000 ] - [ -0.0011207200000000, 0.0000325700000000, -0.0009502200000000 ] - [ -0.0004951800000000, 0.0000601900000000, -0.0004437300000000 ] - [ 0.0004750300000000, 0.0010147500000000, 0.0003394700000000 ] - [ -0.0003879900000000, -0.0013852500000000, -0.0002700800000000 ] - [ 0.0002035100000000, -0.0009784500000000, 0.0002710700000000 ] - [ 0.0006495300000000, 0.0007014200000000, 0.0001207500000000 ] - [ 0.0008811900000000, 0.0000876500000000, -0.0000830000000000 ] - [ -0.0009273300000000, 0.0002037200000000, -0.0007235800000000 ] - [ 0.0002109300000000, -0.0003025700000000, -0.0000279900000000 ] - [ -0.0019115300000000, -0.0011605700000000, 0.0000396500000000 ] - [ 0.0000005200000000, 0.0000710800000000, -0.0000401800000000 ] - [ 0.0002878900000000, -0.0001773400000000, -0.0001760400000000 ] - [ 0.0003962900000000, 0.0002445000000000, 0.0003454200000000 ] - [ -0.0115419500000000, 0.0017406000000000, 0.0020441500000000 ] - [ 0.0000554400000000, -0.0002604600000000, 0.0001637700000000 ] - [ 0.0009926900000000, 0.0003400200000000, -0.0005780800000000 ] - [ 0.0020423500000000, -0.0005696100000000, 0.0032253000000000 ] - [ 0.0008671500000000, 0.0011351400000000, 0.0018013500000000 ] - [ 0.0004078200000000, -0.0005476200000000, -0.0010800300000000 ] - [ -0.0008078700000000, 0.0007050600000000, -0.0007607900000000 ] - [ -0.0000118000000000, 0.0002291600000000, 0.0002747100000000 ] - [ -0.0833376500000000, 0.0157373000000000, 0.0190075900000000 ] - [ 0.0010356900000000, -0.0006108400000000, -0.0004419400000000 ] - [ 0.0021982700000000, -0.0000417800000000, -0.0006551700000000 ] - [ 0.0014878700000000, -0.0002371600000000, 0.0012615000000000 ] - [ -0.0008351900000000, 0.0006952300000000, 0.0005839800000000 ] - [ 0.0002051000000000, 0.0001178900000000, 0.0001293600000000 ] - [ -0.0003613600000000, 0.0004827000000000, -0.0005417900000000 ] - [ 0.0006762400000000, 0.0005290800000000, -0.0002081000000000 ] - [ 0.0009233000000000, 0.0011814900000000, 0.0004642700000000 ] - [ -0.0187167700000000, 0.0163652800000000, -0.0178500400000000 ] - [ 0.0002460000000000, -0.0006835300000000, 0.0005515800000000 ] - [ -0.0003305300000000, -0.0011021700000000, -0.0003876500000000 ] - [ -0.0327575000000000, -0.0350760800000000, 0.0102831200000000 ] - [ 0.0009795400000000, 0.0000901300000000, 0.0002207600000000 ] - [ 0.0009308700000000, -0.0006123800000000, -0.0004863100000000 ] - [ -0.0016865300000000, 0.0014471600000000, 0.0010373600000000 ] - [ -0.0002479600000000, 0.0001349200000000, 0.0002804600000000 ] - [ -0.0011922900000000, 0.0003797900000000, 0.0002944800000000 ] - [ -0.0000938000000000, 0.0000213000000000, 0.0001020700000000 ] - [ 0.0006324900000000, 0.0001046000000000, 0.0001353400000000 ] - [ 0.0002162500000000, -0.0007938600000000, 0.0004421100000000 ] - [ -0.0000418200000000, -0.0003286300000000, -0.0002060600000000 ] - [ -0.0003690200000000, -0.0005620100000000, -0.0004876900000000 ] - [ 0.0008299600000000, -0.0003723700000000, 0.0002492500000000 ] - [ -0.0005603000000000, 0.0008764000000000, -0.0013496000000000 ] - [ 0.0006896800000000, 0.0003392600000000, 0.0002351900000000 ] - [ -0.0004088200000000, 0.0003937700000000, -0.0004862200000000 ] - [ -0.0003531400000000, 0.0002763900000000, 0.0002983200000000 ] - [ 0.0008324000000000, -0.0006761100000000, -0.0004100800000000 ] - [ 0.0011625700000000, 0.0000801600000000, -0.0004084200000000 ] - [ -0.0022598300000000, -0.0011224100000000, 0.0007268200000000 ] - [ 0.0008117400000000, -0.0004034700000000, 0.0002931100000000 ] - [ -0.0005974100000000, 0.0005808000000000, -0.0005420900000000 ] - [ 0.0005077900000000, 0.0004524000000000, 0.0004727000000000 ] - [ 0.0000142700000000, 0.0004423200000000, -0.0004579600000000 ] - [ -0.0001027300000000, 0.0005791200000000, -0.0002056200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001979900000000, -0.0013183900000000, 0.0004357700000000 ] - [ -0.0004220000000000, 0.0004062400000000, 0.0001592400000000 ] - [ 0.0002869000000000, -0.0008405800000000, 0.0003783300000000 ] - [ -0.0000595800000000, -0.0003033700000000, -0.0001726700000000 ] - [ 0.0031786600000000, -0.0018167200000000, -0.0006013700000000 ] - [ 0.0000320500000000, 0.0000513600000000, -0.0000647800000000 ] - [ 0.0001510900000000, -0.0001715200000000, 0.0003151500000000 ] - [ -0.0005400500000000, -0.0000842100000000, -0.0000748900000000 ] - [ -0.0041015400000000, 0.0026489000000000, -0.0012895500000000 ] - [ 0.0003695200000000, -0.0002552300000000, 0.0000983000000000 ] - [ -0.0000590900000000, 0.0000548200000000, 0.0000275400000000 ] - [ -0.0000344300000000, -0.0003584000000000, -0.0000021200000000 ] - [ -0.0001425900000000, 0.0005176700000000, -0.0000414700000000 ] - [ -0.0002294600000000, 0.0004676700000000, -0.0003915000000000 ] - [ 0.0002021200000000, 0.0003312300000000, 0.0001068700000000 ] - [ 0.0000310100000000, 0.0001971600000000, 0.0000411300000000 ] - [ -0.0002805600000000, 0.0001806600000000, 0.0011153400000000 ] - [ -0.0006889300000000, -0.0002112800000000, -0.0000090200000000 ] - [ -0.0002435200000000, 0.0005516700000000, -0.0001255600000000 ] - [ 0.0040107000000000, -0.0014861000000000, 0.0009921900000000 ] - [ 0.0002194000000000, 0.0002057300000000, 0.0002398600000000 ] - [ 0.0002048100000000, 0.0005569000000000, -0.0005218500000000 ] - [ -0.0000864900000000, 0.0026210700000000, 0.0018978400000000 ] - [ -0.0001873800000000, 0.0001189100000000, -0.0001168000000000 ] - [ -0.0000172900000000, 0.0003392600000000, -0.0000624800000000 ] - [ 0.0001906700000000, 0.0032306400000000, 0.0032803400000000 ] - [ -0.0000180000000000, -0.0001225400000000, 0.0000096700000000 ] - [ 0.0002210100000000, 0.0001707700000000, -0.0000233400000000 ] - [ -0.0000151400000000, 0.0000646600000000, -0.0000194900000000 ] - [ 0.0006057600000000, 0.0031115800000000, -0.0013411700000000 ] - [ -0.0000694800000000, 0.0000975400000000, 0.0000258700000000 ] - [ 0.0001359900000000, -0.0000243600000000, -0.0000563300000000 ] - [ 0.0001015000000000, -0.0002998900000000, -0.0000436200000000 ] - [ -0.0029493200000000, 0.0010698400000000, 0.0002472800000000 ] - [ 0.0007515900000000, 0.0004513000000000, -0.0006131100000000 ] - [ -0.0002352000000000, -0.0001497000000000, -0.0000066900000000 ] - [ -0.0011749400000000, -0.0047452500000000, -0.0027900300000000 ] - [ -0.0001158400000000, 0.0001161900000000, -0.0001176900000000 ] - [ 0.0000311400000000, 0.0000566700000000, 0.0001547400000000 ] - [ 0.0003014200000000, -0.0003811500000000, -0.0000078500000000 ] - [ -0.0002252400000000, -0.0001482800000000, -0.0000610300000000 ] - [ -0.0004243100000000, 0.0007570700000000, 0.0001156700000000 ] - [ 0.0009050800000000, 0.0035689600000000, -0.0006799600000000 ] - [ 0.0002770600000000, -0.0001278500000000, 0.0000321700000000 ] - [ 0.0003358900000000, -0.0001458400000000, -0.0001948400000000 ] - [ 0.0001470600000000, 0.0000256200000000, 0.0000134200000000 ] - [ -0.0004238900000000, 0.0000813900000000, -0.0000411200000000 ] - [ 0.0000797900000000, -0.0001349900000000, -0.0003989400000000 ] - [ -0.0050547000000000, -0.1665363600000000, 0.0005582000000000 ] - [ 0.0004437200000000, 0.0000707900000000, 0.0005927900000000 ] - [ -0.0016749700000000, -0.0007708100000000, -0.0007867400000000 ] - [ -0.0043208600000000, -0.0116119100000000, -0.0073748900000000 ] - [ 0.0003487700000000, -0.0003635600000000, 0.0009337300000000 ] - [ 0.0004047800000000, -0.0000479900000000, 0.0010294000000000 ] - [ 0.0003994200000000, -0.0007624600000000, -0.0017129700000000 ] - [ -0.0018184500000000, -0.0012478600000000, -0.0014512100000000 ] - [ 0.0004841400000000, 0.0010364200000000, 0.0010471800000000 ] - [ 0.0006936100000000, 0.0010383400000000, 0.0022332100000000 ] - [ -0.0004179200000000, 0.0000363300000000, -0.0009110100000000 ] - [ -0.0006295600000000, 0.0004512500000000, -0.0003804700000000 ] - [ 0.0004831700000000, 0.0000050200000000, 0.0006557000000000 ] - [ 0.0008842700000000, 0.0000059600000000, 0.0004578200000000 ] - [ -0.0018416700000000, 0.0005861100000000, -0.0011097300000000 ] - [ -0.0006789600000000, 0.0000217400000000, -0.0010476700000000 ] - [ 0.0001400700000000, 0.0009666400000000, -0.0000532700000000 ] - [ -0.0000385500000000, 0.0008142500000000, -0.0003934600000000 ] - [ 0.0002861000000000, -0.0010408100000000, 0.0000669900000000 ] - [ 0.0000300600000000, -0.0009872400000000, 0.0001634600000000 ] - [ 0.0000321900000000, -0.0006623100000000, 0.0001195500000000 ] - [ 0.0002061300000000, -0.0006856600000000, -0.0000110900000000 ] - [ -0.0003862500000000, 0.0000674300000000, -0.0001777100000000 ] - [ -0.0001388900000000, -0.0003702500000000, -0.0002600300000000 ] - [ 0.0005608000000000, 0.0007171800000000, 0.0009437300000000 ] - [ -0.0003737500000000, 0.0001231800000000, 0.0000218100000000 ] - [ 0.0003579100000000, 0.0000922800000000, 0.0002016400000000 ] - [ 0.0002127700000000, 0.0002293000000000, 0.0002068800000000 ] - [ -0.0023403300000000, 0.0455903700000000, 0.0363880800000000 ] - [ -0.0003600500000000, -0.0003105600000000, 0.0000396000000000 ] - [ 0.0005563700000000, -0.0000030500000000, -0.0001922500000000 ] - [ 0.0017332700000000, -0.0008778600000000, 0.0047517500000000 ] - [ 0.0003675200000000, 0.0008239300000000, 0.0007150200000000 ] - [ 0.0016158000000000, 0.0021907000000000, 0.0008712000000000 ] - [ -0.0005777900000000, 0.0006374000000000, -0.0001037900000000 ] - [ -0.0002792500000000, 0.0002854400000000, -0.0000148900000000 ] - [ -0.0146084700000000, 0.0147262000000000, 0.0039935600000000 ] - [ 0.0001418100000000, -0.0005053700000000, -0.0004204400000000 ] - [ 0.0011494400000000, -0.0001183100000000, -0.0002756500000000 ] - [ 0.0023181500000000, 0.0019931900000000, 0.0002643400000000 ] - [ -0.0012818400000000, 0.0005359600000000, 0.0000502500000000 ] - [ -0.0001283000000000, 0.0009338800000000, 0.0009503700000000 ] - [ 0.0000383600000000, 0.0004934400000000, -0.0009438900000000 ] - [ 0.0003556500000000, 0.0004763200000000, -0.0002820100000000 ] - [ 0.0001939800000000, 0.0011063400000000, 0.0001058600000000 ] - [ -0.0137988700000000, 0.0374807000000000, -0.0224456900000000 ] - [ -0.0001086200000000, -0.0007278000000000, 0.0000772600000000 ] - [ 0.0003040200000000, -0.0007900000000000, -0.0000276100000000 ] - [ 0.0363442900000000, 0.0712972600000000, -0.0176375900000000 ] - [ 0.0004150700000000, -0.0000193600000000, 0.0001782100000000 ] - [ 0.0002795600000000, -0.0002527300000000, -0.0002313700000000 ] - [ -0.0011394000000000, 0.0028035300000000, -0.0008682900000000 ] - [ -0.0005617900000000, -0.0000319500000000, 0.0000640300000000 ] - [ 0.0009464600000000, -0.0004682400000000, -0.0004983000000000 ] - [ 0.0001166700000000, -0.0000958100000000, 0.0001304900000000 ] - [ 0.0003979200000000, -0.0000091300000000, 0.0000116700000000 ] - [ -0.0001962100000000, -0.0004856600000000, -0.0000931700000000 ] - [ -0.0017893300000000, -0.0020109400000000, -0.0002215700000000 ] - [ 0.0002073500000000, -0.0004054900000000, 0.0000236600000000 ] - [ 0.0005219400000000, -0.0002508400000000, -0.0001215400000000 ] - [ 0.0009833600000000, -0.0012790900000000, 0.0008451100000000 ] - [ 0.0002317500000000, 0.0002577900000000, 0.0002540300000000 ] - [ -0.0003932800000000, 0.0002156100000000, -0.0000093400000000 ] - [ -0.0003756900000000, 0.0001758800000000, 0.0001700400000000 ] - [ -0.0002776000000000, -0.0007439100000000, -0.0002460200000000 ] - [ 0.0000261600000000, -0.0023500000000000, -0.0006366500000000 ] - [ -0.0001041100000000, -0.0012575000000000, 0.0001525400000000 ] - [ 0.0000748600000000, -0.0005810200000000, 0.0002464600000000 ] - [ 0.0001737500000000, 0.0000324800000000, 0.0016643800000000 ] - [ 0.0000383000000000, 0.0004980100000000, 0.0004340400000000 ] - [ 0.0001489800000000, 0.0004743700000000, -0.0003041800000000 ] - [ -0.0001771500000000, 0.0004449900000000, -0.0001869400000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002014600000000, 0.0017736400000000, -0.0004321400000000 ] - [ 0.0004220800000000, 0.0000437300000000, -0.0001602300000000 ] - [ -0.0002869200000000, 0.0003864100000000, -0.0003795300000000 ] - [ 0.0000597500000000, -0.0001499900000000, 0.0001723500000000 ] - [ -0.0031779900000000, 0.0018269800000000, 0.0006073700000000 ] - [ -0.0000294600000000, -0.0000521900000000, 0.0000656300000000 ] - [ -0.0001515100000000, 0.0001720300000000, -0.0003166500000000 ] - [ 0.0005395800000000, 0.0000822600000000, 0.0000777000000000 ] - [ 0.0042905600000000, -0.0028753400000000, 0.0013988600000000 ] - [ -0.0001441300000000, 0.0000012800000000, 0.0000225300000000 ] - [ -0.0001655400000000, -0.0003089700000000, -0.0001483900000000 ] - [ -0.0001899100000000, 0.0001083100000000, -0.0001172000000000 ] - [ -0.0000821800000000, -0.0002635200000000, -0.0000797900000000 ] - [ 0.0000035200000000, -0.0002131400000000, 0.0002714400000000 ] - [ 0.0000234400000000, -0.0000784500000000, 0.0000136800000000 ] - [ 0.0001938200000000, 0.0000562700000000, 0.0000783700000000 ] - [ -0.0001649800000000, -0.0003677100000000, -0.0011758600000000 ] - [ 0.0002475300000000, 0.0000322400000000, -0.0000456600000000 ] - [ 0.0006956100000000, -0.0007344600000000, 0.0001869000000000 ] - [ -0.0035510200000000, 0.0013131000000000, -0.0009356000000000 ] - [ 0.0002244000000000, -0.0000234300000000, -0.0001834800000000 ] - [ 0.0002361300000000, -0.0003744400000000, 0.0005777300000000 ] - [ -0.0003545400000000, -0.0024409000000000, -0.0019410300000000 ] - [ -0.0002576000000000, 0.0000576300000000, 0.0000611500000000 ] - [ 0.0000177300000000, 0.0001121700000000, 0.0000625700000000 ] - [ -0.0001828800000000, -0.0027537400000000, -0.0032717200000000 ] - [ 0.0000179100000000, -0.0003298000000000, -0.0000093900000000 ] - [ -0.0002205600000000, -0.0006235800000000, 0.0000238700000000 ] - [ 0.0000152800000000, -0.0000648000000000, 0.0000194700000000 ] - [ -0.0006043200000000, -0.0031184100000000, 0.0013526000000000 ] - [ 0.0000698000000000, -0.0000978600000000, -0.0000263900000000 ] - [ -0.0001368700000000, 0.0000260800000000, 0.0000569300000000 ] - [ 0.0001234800000000, 0.0000462800000000, 0.0001642300000000 ] - [ 0.0031856200000000, -0.0013280800000000, -0.0001214400000000 ] - [ -0.0009758500000000, -0.0007020900000000, 0.0004871500000000 ] - [ 0.0000115800000000, -0.0001043500000000, -0.0001124400000000 ] - [ 0.0009449800000000, 0.0049934900000000, 0.0026583300000000 ] - [ -0.0001093000000000, 0.0001376200000000, -0.0000039000000000 ] - [ 0.0001933200000000, 0.0001973000000000, -0.0000369900000000 ] - [ -0.0000753400000000, 0.0006303100000000, 0.0001311400000000 ] - [ -0.0002224700000000, -0.0000304900000000, 0.0000082300000000 ] - [ -0.0000223100000000, -0.0009288000000000, -0.0001801300000000 ] - [ -0.0004681500000000, -0.0037740900000000, 0.0007379800000000 ] - [ 0.0001707300000000, -0.0000473700000000, 0.0000217100000000 ] - [ 0.0001095400000000, 0.0003261500000000, 0.0002481100000000 ] - [ 0.0002985500000000, 0.0001540000000000, 0.0000421000000000 ] - [ -0.0000227400000000, 0.0000945000000000, -0.0000131300000000 ] - [ -0.0005255800000000, 0.0003134300000000, 0.0003463300000000 ] - [ 0.0038376500000000, 0.1655078200000000, 0.0029421900000000 ] - [ 0.0008372000000000, -0.0000554700000000, 0.0010729700000000 ] - [ 0.0004029400000000, 0.0007890600000000, -0.0008758500000000 ] - [ 0.0030503800000000, 0.0116278300000000, 0.0057397300000000 ] - [ 0.0009267800000000, 0.0003461300000000, 0.0007293600000000 ] - [ 0.0008740100000000, 0.0000308400000000, 0.0006365300000000 ] - [ -0.0016771200000000, 0.0007476400000000, 0.0000484800000000 ] - [ 0.0005353100000000, 0.0012139100000000, -0.0002253600000000 ] - [ 0.0007913900000000, -0.0010256100000000, 0.0006187500000000 ] - [ 0.0005785200000000, -0.0010238600000000, -0.0005712500000000 ] - [ -0.0008611200000000, -0.0000200000000000, -0.0007545500000000 ] - [ -0.0006479200000000, -0.0004339300000000, -0.0012850700000000 ] - [ 0.0007949800000000, -0.0000222200000000, 0.0010073600000000 ] - [ 0.0003948900000000, -0.0000213600000000, 0.0012073100000000 ] - [ 0.0005671600000000, -0.0005949600000000, -0.0005533300000000 ] - [ -0.0005973700000000, -0.0000370000000000, -0.0006164000000000 ] - [ -0.0001401400000000, 0.0010243600000000, 0.0000583100000000 ] - [ 0.0000368200000000, 0.0011780400000000, 0.0003996100000000 ] - [ -0.0002836300000000, -0.0009535500000000, -0.0000712600000000 ] - [ -0.0000285600000000, -0.0010057000000000, -0.0001699400000000 ] - [ 0.0006066000000000, 0.0005963800000000, 0.0000914000000000 ] - [ 0.0004263100000000, 0.0006126700000000, 0.0002231800000000 ] - [ -0.0002450200000000, -0.0001423800000000, -0.0000347500000000 ] - [ -0.0004924800000000, 0.0002962200000000, 0.0000485400000000 ] - [ -0.0011860800000000, -0.0006522000000000, -0.0011473800000000 ] - [ -0.0002585200000000, -0.0000503100000000, -0.0002347000000000 ] - [ 0.0002737600000000, -0.0000175900000000, 0.0000119900000000 ] - [ 0.0004179900000000, -0.0001550100000000, 0.0000043200000000 ] - [ 0.0016076900000000, -0.0473532700000000, -0.0381107300000000 ] - [ -0.0004475400000000, -0.0003117600000000, -0.0001634900000000 ] - [ 0.0002482800000000, -0.0006229300000000, 0.0003177200000000 ] - [ -0.0009244700000000, 0.0002653800000000, -0.0046136800000000 ] - [ 0.0004395000000000, -0.0002031200000000, -0.0005949600000000 ] - [ -0.0008218700000000, -0.0015527300000000, -0.0007308200000000 ] - [ -0.0002284100000000, -0.0000147000000000, -0.0000173000000000 ] - [ -0.0005288300000000, 0.0003382500000000, -0.0001099100000000 ] - [ 0.0147824900000000, -0.0158313400000000, -0.0047672100000000 ] - [ -0.0001361200000000, -0.0004724000000000, -0.0002990300000000 ] - [ -0.0011609900000000, -0.0008619000000000, 0.0009951900000000 ] - [ -0.0023396600000000, -0.0029711500000000, 0.0004424300000000 ] - [ 0.0012736000000000, 0.0004431700000000, 0.0006713200000000 ] - [ 0.0001189900000000, 0.0000489700000000, -0.0002269100000000 ] - [ -0.0000283200000000, 0.0004853000000000, 0.0002223800000000 ] - [ -0.0003477100000000, 0.0005015900000000, -0.0004383100000000 ] - [ -0.0001981200000000, 0.0008860700000000, -0.0001016500000000 ] - [ 0.0142212200000000, -0.0358021400000000, 0.0231030100000000 ] - [ 0.0001092400000000, -0.0012646900000000, -0.0000846500000000 ] - [ -0.0003013300000000, -0.0012005900000000, 0.0000242100000000 ] - [ -0.0338767200000000, -0.0687690100000000, 0.0169612900000000 ] - [ 0.0002149700000000, -0.0000547900000000, 0.0000338200000000 ] - [ -0.0009151500000000, 0.0001812000000000, 0.0000198000000000 ] - [ 0.0005098600000000, -0.0028775400000000, 0.0006426300000000 ] - [ -0.0000701100000000, 0.0001053400000000, -0.0002763100000000 ] - [ -0.0015701100000000, 0.0005448600000000, 0.0002848800000000 ] - [ 0.0005157600000000, 0.0001699800000000, 0.0000820000000000 ] - [ 0.0002332400000000, 0.0000829400000000, 0.0002006700000000 ] - [ -0.0006105300000000, -0.0001345200000000, -0.0000313500000000 ] - [ 0.0009901400000000, 0.0013873900000000, 0.0000980600000000 ] - [ 0.0006007600000000, -0.0002174300000000, 0.0001004000000000 ] - [ 0.0002841600000000, -0.0003728400000000, 0.0002450000000000 ] - [ -0.0001769900000000, 0.0018916800000000, -0.0007209300000000 ] - [ 0.0005756000000000, 0.0003647400000000, -0.0001319800000000 ] - [ -0.0004136300000000, 0.0004068100000000, -0.0001130000000000 ] - [ -0.0004320300000000, 0.0004457200000000, -0.0002936700000000 ] - [ 0.0002868100000000, -0.0002337200000000, -0.0004742700000000 ] - [ -0.0000167900000000, 0.0013754700000000, -0.0000815200000000 ] - [ 0.0000951500000000, 0.0002786400000000, 0.0005656400000000 ] - [ -0.0000837700000000, -0.0003974300000000, 0.0004740400000000 ] - [ -0.0001821300000000, 0.0009419000000000, -0.0009422700000000 ] - [ -0.0000475700000000, 0.0004798700000000, 0.0002855600000000 ] - [ -0.0001400200000000, 0.0005035600000000, -0.0004153900000000 ] - [ 0.0001854100000000, 0.0005321800000000, -0.0005342700000000 ]- atom: 49 displacement: [ -0.0025106786449309, 0.0000000000000000, 0.0096796948682222 ] forces: - [ -0.0013296300000000, -0.0011540500000000, 0.0007410700000000 ] - [ 0.0006300800000000, -0.0001182500000000, -0.0003102000000000 ] - [ 0.0001564200000000, -0.0002171600000000, 0.0006644400000000 ] - [ -0.0001197300000000, -0.0003617900000000, 0.0002465400000000 ] - [ 0.0042673300000000, -0.0015420400000000, -0.0015426400000000 ] - [ -0.0004029000000000, -0.0000014600000000, -0.0002407300000000 ] - [ -0.0000508200000000, -0.0000319900000000, 0.0004175600000000 ] - [ 0.0003523000000000, -0.0001178300000000, 0.0003801000000000 ] - [ 0.0028488400000000, 0.0010201400000000, -0.0015133800000000 ] - [ -0.0000677200000000, -0.0000375000000000, -0.0000358800000000 ] - [ -0.0002768300000000, 0.0000096200000000, 0.0002067500000000 ] - [ 0.0001605000000000, 0.0003748000000000, 0.0000510700000000 ] - [ 0.0006479300000000, 0.0003712800000000, -0.0001820500000000 ] - [ -0.0004747300000000, 0.0002500800000000, -0.0001180700000000 ] - [ -0.0000417200000000, 0.0001868100000000, 0.0004636900000000 ] - [ 0.0001873000000000, 0.0001370900000000, 0.0001585300000000 ] - [ -0.0014283800000000, 0.0009306400000000, 0.0019076500000000 ] - [ 0.0001959500000000, 0.0000639500000000, -0.0000496600000000 ] - [ -0.0020257900000000, 0.0006565500000000, -0.0001330500000000 ] - [ -0.0013703400000000, 0.0005808900000000, -0.0007190400000000 ] - [ 0.0003388700000000, 0.0000347500000000, 0.0003352700000000 ] - [ 0.0001468500000000, -0.0000662600000000, 0.0006212200000000 ] - [ -0.0003691100000000, 0.0009511800000000, 0.0024576800000000 ] - [ -0.0003416500000000, 0.0000901500000000, -0.0000121500000000 ] - [ -0.0000590100000000, 0.0003101100000000, -0.0000237400000000 ] - [ 0.0009156600000000, 0.0002029900000000, -0.0023805100000000 ] - [ 0.0001045000000000, -0.0002406800000000, 0.0000058400000000 ] - [ -0.0001514100000000, -0.0001166700000000, 0.0004489000000000 ] - [ -0.0001324200000000, 0.0000621200000000, -0.0000575500000000 ] - [ -0.0006898500000000, 0.0000369200000000, 0.0005663200000000 ] - [ 0.0001034200000000, 0.0000264600000000, 0.0001053200000000 ] - [ -0.0001358200000000, 0.0003922800000000, 0.0003607700000000 ] - [ 0.0000594100000000, -0.0003077300000000, -0.0000251500000000 ] - [ -0.0025461800000000, 0.0004097700000000, -0.0021295300000000 ] - [ -0.0006580100000000, -0.0009034600000000, 0.0012831200000000 ] - [ -0.0000783400000000, -0.0001749400000000, -0.0000211600000000 ] - [ -0.0021915400000000, -0.0021311100000000, 0.0043410000000000 ] - [ -0.0002171700000000, 0.0001621700000000, -0.0001222500000000 ] - [ 0.0002066700000000, 0.0002073500000000, 0.0002185700000000 ] - [ -0.0001242000000000, 0.0001976400000000, 0.0007267000000000 ] - [ -0.0003623100000000, -0.0001905500000000, 0.0000362200000000 ] - [ 0.0005162500000000, -0.0017890900000000, 0.0005496900000000 ] - [ 0.0009795100000000, 0.0008331800000000, -0.0034135500000000 ] - [ 0.0000966900000000, -0.0001232400000000, -0.0000471000000000 ] - [ 0.0001257400000000, 0.0000942600000000, 0.0005068600000000 ] - [ 0.0003629300000000, 0.0001213700000000, 0.0001262000000000 ] - [ 0.0002595900000000, 0.0000956000000000, -0.0002357100000000 ] - [ -0.0004797000000000, -0.0001503900000000, 0.0002354400000000 ] - [ 0.0505085400000000, 0.0008738300000000, -0.1260689000000000 ] - [ 0.0006770200000000, -0.0001729500000000, 0.0006831400000000 ] - [ -0.0017414100000000, -0.0002924700000000, -0.0005761900000000 ] - [ 0.0031057400000000, 0.0053950600000000, 0.0086189300000000 ] - [ 0.0003674500000000, -0.0001832300000000, 0.0021058100000000 ] - [ 0.0005986500000000, -0.0002601700000000, 0.0010485200000000 ] - [ 0.0010271800000000, -0.0011239800000000, -0.0019168500000000 ] - [ -0.0012912700000000, -0.0003123200000000, 0.0005414900000000 ] - [ 0.0001610800000000, 0.0013488300000000, 0.0007534300000000 ] - [ -0.0000385800000000, 0.0002544500000000, 0.0006963400000000 ] - [ -0.0004301100000000, 0.0001418700000000, -0.0005379300000000 ] - [ -0.0006227500000000, -0.0004243300000000, -0.0013784200000000 ] - [ 0.0011207900000000, 0.0004135400000000, 0.0016134100000000 ] - [ 0.0002534800000000, 0.0001208800000000, 0.0013885800000000 ] - [ -0.0016196500000000, 0.0000290800000000, 0.0013170800000000 ] - [ -0.0006493800000000, -0.0002083600000000, -0.0006138500000000 ] - [ 0.0000790400000000, 0.0005406400000000, 0.0001693500000000 ] - [ 0.0003644700000000, 0.0008646700000000, 0.0004635700000000 ] - [ -0.0002832700000000, -0.0009436700000000, -0.0008556500000000 ] - [ 0.0000142800000000, -0.0010626000000000, -0.0002201800000000 ] - [ -0.0001194800000000, -0.0006843300000000, 0.0004732000000000 ] - [ 0.0006639100000000, 0.0000996600000000, 0.0003730700000000 ] - [ -0.0001425000000000, 0.0000743900000000, -0.0004134500000000 ] - [ -0.0005614800000000, 0.0003455100000000, 0.0000238800000000 ] - [ -0.0010602700000000, 0.0003605700000000, -0.0008598700000000 ] - [ -0.0001542400000000, 0.0002289200000000, -0.0002003100000000 ] - [ 0.0003438100000000, -0.0001450900000000, -0.0003305300000000 ] - [ 0.0003446900000000, -0.0001869100000000, -0.0003106400000000 ] - [ -0.0052824000000000, 0.0349705000000000, 0.0509836800000000 ] - [ -0.0003202100000000, -0.0001421100000000, 0.0001579200000000 ] - [ 0.0005981100000000, -0.0001025300000000, -0.0002440200000000 ] - [ 0.0004108300000000, -0.0002888600000000, -0.0017288700000000 ] - [ 0.0002798600000000, 0.0010788700000000, 0.0012810900000000 ] - [ 0.0015800800000000, 0.0003099000000000, -0.0007712700000000 ] - [ -0.0001801000000000, 0.0006972100000000, -0.0012751600000000 ] - [ -0.0004467200000000, 0.0004486500000000, -0.0002864400000000 ] - [ -0.0392052000000000, 0.0081727600000000, 0.0220705500000000 ] - [ -0.0000172400000000, -0.0004279200000000, -0.0000889400000000 ] - [ 0.0005833200000000, -0.0005746100000000, -0.0003370800000000 ] - [ -0.0026119700000000, -0.0024060600000000, -0.0001941900000000 ] - [ -0.0015653100000000, 0.0005597500000000, 0.0000656700000000 ] - [ 0.0008322400000000, 0.0004050900000000, -0.0002180400000000 ] - [ 0.0002868400000000, 0.0005480900000000, -0.0012000300000000 ] - [ -0.0000481100000000, 0.0005450500000000, -0.0005558200000000 ] - [ 0.0002228800000000, 0.0010776000000000, 0.0001058700000000 ] - [ 0.0122840300000000, -0.0201626600000000, 0.0272577600000000 ] - [ -0.0002949000000000, -0.0006573400000000, 0.0000346500000000 ] - [ 0.0000533300000000, -0.0009298200000000, -0.0008326500000000 ] - [ -0.0177239600000000, -0.0255029500000000, 0.0193951900000000 ] - [ 0.0004163600000000, -0.0000548800000000, 0.0002146100000000 ] - [ -0.0000787400000000, -0.0001639000000000, -0.0002440600000000 ] - [ -0.0009082700000000, -0.0020370500000000, -0.0012124400000000 ] - [ -0.0006440300000000, 0.0000619700000000, 0.0000985500000000 ] - [ 0.0006885400000000, 0.0000301200000000, -0.0009919600000000 ] - [ 0.0005902500000000, -0.0000150700000000, -0.0004880200000000 ] - [ 0.0002239200000000, 0.0001377200000000, -0.0000180400000000 ] - [ -0.0001659900000000, -0.0009973300000000, 0.0004863600000000 ] - [ -0.0001748100000000, 0.0000300400000000, 0.0002496500000000 ] - [ 0.0005933500000000, -0.0003869500000000, -0.0003528000000000 ] - [ 0.0003020200000000, -0.0004355100000000, 0.0001602800000000 ] - [ 0.0004020500000000, -0.0004730600000000, -0.0016031600000000 ] - [ 0.0004835200000000, 0.0002970300000000, 0.0000067400000000 ] - [ -0.0004968200000000, 0.0004185500000000, -0.0006892400000000 ] - [ -0.0004108600000000, 0.0002810500000000, -0.0005589900000000 ] - [ -0.0002032300000000, -0.0008518800000000, -0.0001159400000000 ] - [ 0.0009011200000000, 0.0010532100000000, 0.0007101100000000 ] - [ 0.0001828400000000, -0.0000944600000000, 0.0007103700000000 ] - [ -0.0000937500000000, -0.0004248500000000, 0.0004945700000000 ] - [ 0.0003534700000000, 0.0004628500000000, -0.0001829300000000 ] - [ 0.0000996800000000, 0.0005147200000000, 0.0003192500000000 ] - [ -0.0002896600000000, 0.0004273300000000, -0.0006055800000000 ] - [ 0.0003404900000000, 0.0004763500000000, -0.0008436500000000 ]- atom: 49 displacement: [ 0.0025106786449309, 0.0000000000000000, -0.0096796948682222 ] forces: - [ 0.0013228900000000, 0.0016103000000000, -0.0007396700000000 ] - [ -0.0006297400000000, 0.0005707100000000, 0.0003105700000000 ] - [ -0.0001566600000000, -0.0002380100000000, -0.0006666800000000 ] - [ 0.0001192700000000, -0.0000920100000000, -0.0002479500000000 ] - [ -0.0042797000000000, 0.0015409000000000, 0.0015413700000000 ] - [ 0.0004042600000000, 0.0000010000000000, 0.0002409300000000 ] - [ 0.0000500800000000, 0.0000326100000000, -0.0004188600000000 ] - [ -0.0003563800000000, 0.0001161100000000, -0.0003789500000000 ] - [ -0.0026171300000000, -0.0012742700000000, 0.0016401800000000 ] - [ 0.0002926200000000, -0.0002162500000000, 0.0001571100000000 ] - [ 0.0000512000000000, -0.0002627300000000, -0.0003294500000000 ] - [ -0.0003843800000000, -0.0006254100000000, -0.0001727100000000 ] - [ -0.0008730400000000, -0.0001177400000000, 0.0000587700000000 ] - [ 0.0002481200000000, 0.0000034200000000, -0.0000048800000000 ] - [ 0.0002677700000000, 0.0000650200000000, -0.0003417100000000 ] - [ 0.0000372400000000, 0.0001157000000000, -0.0000380600000000 ] - [ 0.0009762100000000, -0.0011044200000000, -0.0019524000000000 ] - [ -0.0006353600000000, -0.0002449800000000, -0.0000065200000000 ] - [ 0.0024703100000000, -0.0008370800000000, 0.0001957000000000 ] - [ 0.0018107400000000, -0.0007557100000000, 0.0007742100000000 ] - [ 0.0001029100000000, 0.0001474000000000, -0.0002797700000000 ] - [ 0.0002952700000000, 0.0002506100000000, -0.0005696400000000 ] - [ -0.0000693500000000, -0.0007723200000000, -0.0025040900000000 ] - [ -0.0001064100000000, 0.0000858100000000, -0.0000425500000000 ] - [ 0.0000590600000000, 0.0001422500000000, 0.0000240900000000 ] - [ -0.0009150000000000, 0.0002563900000000, 0.0023797500000000 ] - [ -0.0001049600000000, -0.0002123400000000, -0.0000060400000000 ] - [ 0.0001518700000000, -0.0003359800000000, -0.0004489400000000 ] - [ 0.0001317800000000, -0.0000625100000000, 0.0000573900000000 ] - [ 0.0006890400000000, -0.0000431800000000, -0.0005599100000000 ] - [ -0.0001035700000000, -0.0000266700000000, -0.0001059100000000 ] - [ 0.0001357500000000, -0.0003906100000000, -0.0003600300000000 ] - [ 0.0001649900000000, 0.0000536000000000, 0.0001464800000000 ] - [ 0.0027878000000000, -0.0006670400000000, 0.0022537100000000 ] - [ 0.0004365100000000, 0.0006516800000000, -0.0014046400000000 ] - [ -0.0001459900000000, -0.0000781500000000, -0.0000990500000000 ] - [ 0.0019939100000000, 0.0024064900000000, -0.0045324600000000 ] - [ -0.0000086900000000, 0.0000933100000000, 0.0000018800000000 ] - [ 0.0000183700000000, 0.0000454600000000, -0.0000990400000000 ] - [ 0.0003536000000000, 0.0000470300000000, -0.0006007000000000 ] - [ -0.0000814500000000, 0.0000112600000000, -0.0000912500000000 ] - [ -0.0009613500000000, 0.0016168000000000, -0.0006065100000000 ] - [ -0.0005428600000000, -0.0010211500000000, 0.0034791500000000 ] - [ 0.0003511400000000, -0.0000522400000000, 0.0001014100000000 ] - [ 0.0003152000000000, 0.0000863000000000, -0.0004516800000000 ] - [ 0.0000775700000000, 0.0000600200000000, -0.0000702400000000 ] - [ -0.0007022600000000, 0.0000821300000000, 0.0001792500000000 ] - [ 0.0000391300000000, 0.0003292900000000, -0.0002917800000000 ] - [ -0.0491318700000000, 0.0009654700000000, 0.1283371100000000 ] - [ 0.0006014100000000, 0.0001888100000000, 0.0009838900000000 ] - [ 0.0004706400000000, 0.0003112100000000, -0.0010855500000000 ] - [ -0.0043651000000000, -0.0054528900000000, -0.0102543100000000 ] - [ 0.0009114000000000, 0.0001639500000000, -0.0004410800000000 ] - [ 0.0006771900000000, 0.0002422900000000, 0.0006170600000000 ] - [ -0.0023060000000000, 0.0011065600000000, 0.0002481400000000 ] - [ 0.0000151600000000, 0.0002876100000000, -0.0022125200000000 ] - [ 0.0011142200000000, -0.0013414400000000, 0.0009161500000000 ] - [ 0.0013213600000000, -0.0002419300000000, 0.0009646300000000 ] - [ -0.0008491800000000, -0.0001251300000000, -0.0011290700000000 ] - [ -0.0006560900000000, 0.0004422500000000, -0.0002868000000000 ] - [ 0.0001574000000000, -0.0004305700000000, 0.0000501700000000 ] - [ 0.0010274500000000, -0.0001369700000000, 0.0002759700000000 ] - [ 0.0003506100000000, -0.0000328000000000, -0.0029798300000000 ] - [ -0.0006287900000000, 0.0001928600000000, -0.0010518400000000 ] - [ -0.0000799800000000, 0.0014505800000000, -0.0001642900000000 ] - [ -0.0003673400000000, 0.0011274800000000, -0.0004579400000000 ] - [ 0.0002843800000000, -0.0010510700000000, 0.0008518600000000 ] - [ -0.0000125400000000, -0.0009288900000000, 0.0002146100000000 ] - [ 0.0007616800000000, 0.0006240000000000, -0.0002653600000000 ] - [ -0.0000332000000000, -0.0001715500000000, -0.0001612200000000 ] - [ -0.0004886100000000, -0.0001474900000000, 0.0002018200000000 ] - [ -0.0000694200000000, -0.0004197900000000, -0.0002354900000000 ] - [ 0.0004264600000000, -0.0003052200000000, 0.0006561900000000 ] - [ -0.0004777500000000, -0.0001564700000000, -0.0000114800000000 ] - [ 0.0002880800000000, 0.0002187800000000, 0.0005435900000000 ] - [ 0.0002857500000000, 0.0002619700000000, 0.0005214500000000 ] - [ 0.0044723700000000, -0.0371886200000000, -0.0524391200000000 ] - [ -0.0004868100000000, -0.0004810800000000, -0.0002833200000000 ] - [ 0.0002070300000000, -0.0005239400000000, 0.0003707300000000 ] - [ 0.0004040200000000, -0.0003277100000000, 0.0019058800000000 ] - [ 0.0005312200000000, -0.0004546400000000, -0.0011540300000000 ] - [ -0.0007807100000000, 0.0003145700000000, 0.0009005600000000 ] - [ -0.0006277800000000, -0.0000723800000000, 0.0011497200000000 ] - [ -0.0003604900000000, 0.0001750300000000, 0.0001624800000000 ] - [ 0.0383939800000000, -0.0089679900000000, -0.0228255700000000 ] - [ 0.0000246400000000, -0.0005498900000000, -0.0006316700000000 ] - [ -0.0005989000000000, -0.0004042700000000, 0.0010587900000000 ] - [ 0.0026006500000000, 0.0014306100000000, 0.0009064600000000 ] - [ 0.0015592200000000, 0.0004195800000000, 0.0006580200000000 ] - [ -0.0008402500000000, 0.0005747000000000, 0.0009404300000000 ] - [ -0.0002791600000000, 0.0004307200000000, 0.0004790300000000 ] - [ 0.0000583800000000, 0.0004326300000000, -0.0001637900000000 ] - [ -0.0002256600000000, 0.0009138700000000, -0.0001011400000000 ] - [ -0.0116998300000000, 0.0215470600000000, -0.0266663400000000 ] - [ 0.0002976400000000, -0.0013332100000000, -0.0000393400000000 ] - [ -0.0000528500000000, -0.0010600300000000, 0.0008283900000000 ] - [ 0.0184501100000000, 0.0256573400000000, -0.0190522200000000 ] - [ 0.0002151200000000, -0.0000180400000000, -0.0000036300000000 ] - [ -0.0005562400000000, 0.0000925800000000, 0.0000328700000000 ] - [ 0.0002657200000000, 0.0019702900000000, 0.0009873400000000 ] - [ 0.0000131700000000, 0.0000115800000000, -0.0003095500000000 ] - [ -0.0013159900000000, 0.0000451200000000, 0.0007812900000000 ] - [ 0.0000397200000000, 0.0000881800000000, 0.0007003000000000 ] - [ 0.0004083700000000, -0.0000648400000000, 0.0002300600000000 ] - [ -0.0006402400000000, 0.0003741200000000, -0.0006121800000000 ] - [ -0.0006271900000000, -0.0006494400000000, -0.0003743500000000 ] - [ 0.0002149600000000, -0.0002372500000000, 0.0004772100000000 ] - [ 0.0005053500000000, -0.0001880800000000, -0.0000357800000000 ] - [ 0.0004028500000000, 0.0010953700000000, 0.0017248500000000 ] - [ 0.0003246400000000, 0.0003262700000000, 0.0001174600000000 ] - [ -0.0003102200000000, 0.0002047000000000, 0.0005657400000000 ] - [ -0.0003975100000000, 0.0003404700000000, 0.0004348200000000 ] - [ 0.0002132600000000, -0.0001245500000000, -0.0006057800000000 ] - [ -0.0008999800000000, -0.0020215800000000, -0.0014277100000000 ] - [ -0.0001912200000000, -0.0008819900000000, 0.0000083000000000 ] - [ 0.0000869300000000, -0.0005532100000000, 0.0002256400000000 ] - [ -0.0003632700000000, 0.0005116400000000, 0.0009036400000000 ] - [ -0.0001068900000000, 0.0004629100000000, 0.0004009500000000 ] - [ 0.0002980300000000, 0.0005502200000000, -0.0001140300000000 ] - [ -0.0003338100000000, 0.0005007800000000, 0.0001228400000000 ]- atom: 65 displacement: [ 0.0099999856976940, 0.0000000000000000, 0.0000169128919651 ] forces: - [ 0.0003124700000000, 0.0002282500000000, 0.0000221800000000 ] - [ -0.0001744900000000, 0.0002252300000000, 0.0000126800000000 ] - [ 0.0000799200000000, -0.0002250900000000, -0.0000467000000000 ] - [ -0.0000820300000000, -0.0002256100000000, -0.0000990400000000 ] - [ 0.0001162100000000, 0.0000203200000000, 0.0001048600000000 ] - [ -0.0002022700000000, -0.0000429800000000, -0.0000590100000000 ] - [ 0.0001131300000000, -0.0000136100000000, 0.0001082000000000 ] - [ -0.0002025500000000, 0.0000428900000000, -0.0000591100000000 ] - [ 0.0013762200000000, 0.0002261900000000, 0.0002165600000000 ] - [ -0.0001103600000000, -0.0001212400000000, 0.0000231600000000 ] - [ 0.0011371000000000, -0.0004915900000000, 0.0001264400000000 ] - [ -0.0003324800000000, -0.0001396400000000, -0.0000868300000000 ] - [ 0.0002047700000000, 0.0003901600000000, -0.0001335100000000 ] - [ -0.0002554500000000, 0.0001557800000000, -0.0000723100000000 ] - [ 0.0004315500000000, -0.0001398100000000, -0.0000120200000000 ] - [ -0.0000341200000000, 0.0001058500000000, 0.0000367200000000 ] - [ -0.0001239600000000, 0.0000563100000000, 0.0001604700000000 ] - [ -0.0004245800000000, -0.0000825700000000, -0.0000076500000000 ] - [ 0.0003309100000000, -0.0002262800000000, 0.0002198600000000 ] - [ 0.0000306700000000, -0.0000887100000000, 0.0000440100000000 ] - [ 0.0003009100000000, 0.0000884600000000, 0.0000567600000000 ] - [ 0.0001036700000000, 0.0000911400000000, -0.0001357400000000 ] - [ -0.0001433200000000, 0.0000867900000000, 0.0000019300000000 ] - [ -0.0003404300000000, 0.0000864100000000, -0.0001918700000000 ] - [ -0.0008413600000000, -0.0003022200000000, 0.0001812800000000 ] - [ -0.0008428900000000, 0.0007545100000000, 0.0001802300000000 ] - [ -0.0000397200000000, -0.0002189000000000, -0.0001556500000000 ] - [ -0.0000406100000000, -0.0002320000000000, -0.0001566800000000 ] - [ -0.0003037100000000, -0.0003684600000000, -0.0006749600000000 ] - [ -0.0000310300000000, -0.0000022700000000, 0.0001325300000000 ] - [ -0.0000311000000000, 0.0000021600000000, 0.0001324800000000 ] - [ -0.0003051800000000, 0.0003699800000000, -0.0006745500000000 ] - [ 0.0006719100000000, 0.0006419600000000, -0.0003802000000000 ] - [ 0.0000213800000000, -0.0001770500000000, 0.0001458700000000 ] - [ 0.0004545800000000, -0.0009010200000000, -0.0004953300000000 ] - [ -0.0002006500000000, -0.0000847100000000, 0.0000359200000000 ] - [ -0.0000607800000000, 0.0001303200000000, 0.0000324600000000 ] - [ -0.0001128200000000, 0.0001437800000000, -0.0001870300000000 ] - [ 0.0001621000000000, 0.0001310100000000, 0.0001444700000000 ] - [ 0.0001111000000000, 0.0001152900000000, -0.0000741700000000 ] - [ -0.0002996100000000, 0.0006326600000000, 0.0008030100000000 ] - [ -0.0014141700000000, -0.0003359900000000, -0.0000876800000000 ] - [ 0.0001484300000000, -0.0008144100000000, 0.0008587800000000 ] - [ -0.0009643500000000, 0.0001583900000000, -0.0000325400000000 ] - [ 0.0003116900000000, 0.0004674300000000, -0.0003677900000000 ] - [ 0.0001434100000000, 0.0000763600000000, -0.0000247000000000 ] - [ -0.0001321500000000, -0.0002860400000000, -0.0004226400000000 ] - [ -0.0003098800000000, 0.0000979800000000, -0.0000781000000000 ] - [ 0.0011392200000000, 0.0001502400000000, 0.0010424600000000 ] - [ 0.0001632900000000, -0.0000293900000000, 0.0010853500000000 ] - [ -0.0001454900000000, -0.0001297800000000, -0.0006194800000000 ] - [ -0.0011161300000000, 0.0000473900000000, -0.0005746300000000 ] - [ 0.0010312900000000, -0.0002952600000000, 0.0006380800000000 ] - [ 0.0004370000000000, -0.0000391900000000, 0.0007917200000000 ] - [ -0.0002524500000000, 0.0002748500000000, -0.0010257400000000 ] - [ -0.0008422200000000, 0.0000200500000000, -0.0008695700000000 ] - [ 0.0193591400000000, -0.0139295600000000, 0.0179104700000000 ] - [ -0.0002855100000000, 0.0002056400000000, 0.0008227600000000 ] - [ 0.0181511600000000, 0.0141656400000000, 0.0166868400000000 ] - [ -0.0015648100000000, -0.0001870600000000, -0.0008387800000000 ] - [ 0.0009718800000000, -0.0003116800000000, 0.0009711700000000 ] - [ 0.0003950900000000, 0.0000998800000000, 0.0004612200000000 ] - [ -0.0003075000000000, 0.0002937500000000, -0.0006917500000000 ] - [ -0.0008851200000000, -0.0001179400000000, -0.0012004100000000 ] - [ -0.0478812800000000, 0.0007157300000000, -0.0516154900000000 ] - [ 0.0003686300000000, 0.0009930300000000, 0.0001757100000000 ] - [ -0.0002676000000000, -0.0009932600000000, -0.0000894700000000 ] - [ 0.0003293500000000, -0.0009932600000000, 0.0004128000000000 ] - [ -0.0021112400000000, 0.0009258500000000, -0.0007363500000000 ] - [ 0.0007399200000000, 0.0001054900000000, 0.0000641000000000 ] - [ -0.0027459000000000, -0.0010309500000000, -0.0009862700000000 ] - [ 0.0001047600000000, -0.0001773200000000, -0.0001524200000000 ] - [ -0.0006680100000000, 0.0000341000000000, -0.0000686600000000 ] - [ -0.0001122300000000, 0.0000693500000000, 0.0000056600000000 ] - [ -0.0000329300000000, 0.0000367300000000, 0.0001473200000000 ] - [ 0.0005233500000000, 0.0000019100000000, 0.0002221100000000 ] - [ -0.0005475200000000, -0.0003964800000000, -0.0002885400000000 ] - [ -0.0000757100000000, -0.0006139500000000, 0.0000430000000000 ] - [ 0.0002599200000000, -0.0002302300000000, -0.0001717100000000 ] - [ 0.0007298000000000, -0.0000081700000000, 0.0001590100000000 ] - [ 0.0002249800000000, 0.0004266200000000, 0.0001242600000000 ] - [ 0.0005070600000000, 0.0003057000000000, 0.0000780200000000 ] - [ -0.0005826500000000, 0.0001949400000000, 0.0000051800000000 ] - [ -0.0002976000000000, 0.0003181900000000, -0.0000376100000000 ] - [ -0.0004889500000000, -0.0010978900000000, -0.0005604000000000 ] - [ 0.0004620400000000, -0.0005393100000000, -0.0004540700000000 ] - [ -0.0005014600000000, 0.0001235000000000, 0.0001561000000000 ] - [ 0.0004450600000000, -0.0004406900000000, 0.0002609900000000 ] - [ -0.0002970200000000, 0.0004501900000000, 0.0004484500000000 ] - [ 0.0002113900000000, 0.0004736100000000, 0.0004036500000000 ] - [ -0.0002815200000000, 0.0005292900000000, -0.0002698100000000 ] - [ 0.0002284400000000, 0.0005062600000000, -0.0003115500000000 ] - [ -0.0000976700000000, 0.0008239800000000, -0.0001616200000000 ] - [ -0.0000993200000000, 0.0011619100000000, -0.0001629400000000 ] - [ 0.0000218500000000, -0.0010612800000000, 0.0001187700000000 ] - [ 0.0000207700000000, -0.0009243000000000, 0.0001182400000000 ] - [ 0.0003505200000000, -0.0002221300000000, -0.0001002100000000 ] - [ 0.0005701800000000, 0.0002075700000000, 0.0000765000000000 ] - [ -0.0002842300000000, 0.0001483500000000, -0.0003165300000000 ] - [ -0.0000659200000000, -0.0002789100000000, -0.0001399700000000 ] - [ -0.0005485300000000, -0.0002883300000000, 0.0001083200000000 ] - [ -0.0002345300000000, 0.0000690600000000, -0.0000911500000000 ] - [ 0.0000847900000000, 0.0003632900000000, 0.0003245000000000 ] - [ 0.0004012200000000, 0.0000030600000000, 0.0001256400000000 ] - [ -0.0003320600000000, -0.0000038100000000, 0.0049932800000000 ] - [ -0.0001334600000000, -0.0004238200000000, -0.0001273700000000 ] - [ 0.0004504600000000, -0.0006012900000000, 0.0051637700000000 ] - [ 0.0006717500000000, -0.0002009000000000, -0.0000112100000000 ] - [ 0.0002362400000000, 0.0002090300000000, -0.0003497100000000 ] - [ 0.0006518400000000, 0.0006005000000000, 0.0006328300000000 ] - [ -0.0005689600000000, 0.0004167700000000, -0.0004649300000000 ] - [ -0.0001537600000000, 0.0000229400000000, 0.0005176700000000 ] - [ 0.0072024800000000, -0.0054890500000000, 0.0042605400000000 ] - [ 0.0008141700000000, -0.0005915700000000, -0.0007041400000000 ] - [ 0.0072762200000000, 0.0045764700000000, 0.0050264600000000 ] - [ 0.0007979700000000, -0.0003884700000000, 0.0000116400000000 ] - [ -0.0002068400000000, 0.0004433200000000, 0.0004470800000000 ] - [ 0.0003247500000000, 0.0005128000000000, 0.0005358100000000 ] - [ -0.0001896800000000, 0.0005359500000000, -0.0002701300000000 ] - [ 0.0003417700000000, 0.0004668600000000, -0.0001799000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0006496300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001863300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004070100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002582500000000, 0.0000000000000000 ] - [ -0.0004450900000000, -0.0008796300000000, 0.0002173400000000 ] - [ 0.0000151500000000, -0.0000289400000000, 0.0000057000000000 ] - [ 0.0004450900000000, -0.0008796300000000, -0.0002173400000000 ] - [ -0.0000151500000000, -0.0000289400000000, -0.0000057000000000 ] - [ 0.0005623900000000, -0.0002798300000000, -0.0005305200000000 ] - [ 0.0001006700000000, -0.0000855800000000, 0.0000642300000000 ] - [ -0.0005623900000000, -0.0002798300000000, 0.0005305200000000 ] - [ -0.0001006700000000, -0.0000855800000000, -0.0000642300000000 ] - [ 0.0001140500000000, 0.0011066000000000, 0.0004018700000000 ] - [ -0.0000942200000000, 0.0001393900000000, -0.0000270600000000 ] - [ -0.0001140500000000, 0.0011066000000000, -0.0004018700000000 ] - [ 0.0000942200000000, 0.0001393900000000, 0.0000270600000000 ] - [ -0.0004313300000000, -0.0002132700000000, -0.0000780700000000 ] - [ -0.0002664800000000, -0.0000740800000000, -0.0000312200000000 ] - [ 0.0004313300000000, -0.0002132700000000, 0.0000780700000000 ] - [ 0.0002664800000000, -0.0000740800000000, 0.0000312200000000 ] - [ 0.0002739800000000, 0.0001697400000000, 0.0000854500000000 ] - [ 0.0001991700000000, 0.0000880800000000, 0.0000066900000000 ] - [ -0.0002739800000000, 0.0001697400000000, -0.0000854500000000 ] - [ -0.0001991700000000, 0.0000880800000000, -0.0000066900000000 ] - [ -0.0002813600000000, 0.0005266100000000, -0.0001634900000000 ] - [ 0.0002813600000000, 0.0005266100000000, 0.0001634900000000 ] - [ -0.0000824500000000, -0.0000829900000000, -0.0001055000000000 ] - [ 0.0000824500000000, -0.0000829900000000, 0.0001055000000000 ] - [ -0.0006076300000000, 0.0003871300000000, 0.0003347400000000 ] - [ 0.0000501100000000, 0.0000592200000000, 0.0000610000000000 ] - [ -0.0000501100000000, 0.0000592200000000, -0.0000610000000000 ] - [ 0.0006076300000000, 0.0003871300000000, -0.0003347400000000 ] - [ 0.0006507000000000, -0.0004057300000000, 0.0001750600000000 ] - [ 0.0001209800000000, -0.0001701800000000, 0.0000731400000000 ] - [ -0.0006507000000000, -0.0004057300000000, -0.0001750600000000 ] - [ -0.0001209800000000, -0.0001701800000000, -0.0000731400000000 ] - [ -0.0000629500000000, 0.0000534900000000, -0.0000537800000000 ] - [ -0.0000787800000000, 0.0000386700000000, -0.0000487100000000 ] - [ 0.0000629500000000, 0.0000534900000000, 0.0000537800000000 ] - [ 0.0000787800000000, 0.0000386700000000, 0.0000487100000000 ] - [ 0.0003077200000000, -0.0000542700000000, -0.0001620700000000 ] - [ -0.0005603600000000, -0.0002463900000000, -0.0000398300000000 ] - [ -0.0003077200000000, -0.0000542700000000, 0.0001620700000000 ] - [ 0.0005603600000000, -0.0002463900000000, 0.0000398300000000 ] - [ 0.0002272200000000, -0.0005662700000000, 0.0004477100000000 ] - [ 0.0002180700000000, 0.0000641300000000, -0.0000182700000000 ] - [ -0.0002272200000000, -0.0005662700000000, -0.0004477100000000 ] - [ -0.0002180700000000, 0.0000641300000000, 0.0000182700000000 ] - [ 0.0015658100000000, -0.0000219700000000, 0.0006011800000000 ] - [ 0.0006214400000000, -0.0001729100000000, 0.0006902900000000 ] - [ -0.0015658100000000, -0.0000219700000000, -0.0006011800000000 ] - [ -0.0006214400000000, -0.0001729100000000, -0.0006902900000000 ] - [ 0.0002509300000000, -0.0000524700000000, 0.0006742000000000 ] - [ 0.0006576300000000, 0.0000006000000000, 0.0009036500000000 ] - [ -0.0002509300000000, -0.0000524700000000, -0.0006742000000000 ] - [ -0.0006576300000000, 0.0000006000000000, -0.0009036500000000 ] - [ -0.0150429900000000, 0.0367888700000000, -0.0250941800000000 ] - [ 0.0004554400000000, 0.0001190000000000, 0.0008662100000000 ] - [ 0.0150429900000000, 0.0367888700000000, 0.0250941800000000 ] - [ -0.0004554400000000, 0.0001190000000000, -0.0008662100000000 ] - [ 0.0005332000000000, 0.0001962600000000, 0.0007356600000000 ] - [ 0.0009516700000000, 0.0002589300000000, 0.0005625100000000 ] - [ -0.0005332000000000, 0.0001962600000000, -0.0007356600000000 ] - [ -0.0009516700000000, 0.0002589300000000, -0.0005625100000000 ] - [ 0.0000000000000000, -0.0852772000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009541600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010526000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011468700000000, 0.0000000000000000 ] - [ -0.0000153600000000, 0.0053550600000000, -0.0055022600000000 ] - [ 0.0003565900000000, -0.0000165200000000, 0.0000888500000000 ] - [ 0.0000153600000000, 0.0053550600000000, 0.0055022600000000 ] - [ -0.0003565900000000, -0.0000165200000000, -0.0000888500000000 ] - [ -0.0005012100000000, 0.0001370400000000, -0.0000484500000000 ] - [ -0.0002572700000000, 0.0000394400000000, -0.0001670400000000 ] - [ 0.0005012100000000, 0.0001370400000000, 0.0000484500000000 ] - [ 0.0002572700000000, 0.0000394400000000, 0.0001670400000000 ] - [ -0.0004590500000000, 0.0001119500000000, 0.0002509700000000 ] - [ -0.0004595100000000, -0.0001588600000000, -0.0000289900000000 ] - [ 0.0004590500000000, 0.0001119500000000, -0.0002509700000000 ] - [ 0.0004595100000000, -0.0001588600000000, 0.0000289900000000 ] - [ 0.0001645800000000, 0.0008591800000000, -0.0002158700000000 ] - [ 0.0004038800000000, 0.0003580300000000, 0.0000891000000000 ] - [ -0.0001645800000000, 0.0008591800000000, 0.0002158700000000 ] - [ -0.0004038800000000, 0.0003580300000000, -0.0000891000000000 ] - [ -0.0009749000000000, 0.0013796600000000, 0.0001559300000000 ] - [ 0.0000602000000000, -0.0004503500000000, -0.0003456400000000 ] - [ 0.0009749000000000, 0.0013796600000000, -0.0001559300000000 ] - [ -0.0000602000000000, -0.0004503500000000, 0.0003456400000000 ] - [ -0.0000491500000000, 0.0005858400000000, 0.0000212600000000 ] - [ -0.0000069800000000, 0.0004917900000000, 0.0003757000000000 ] - [ 0.0000491500000000, 0.0005858400000000, -0.0000212600000000 ] - [ 0.0000069800000000, 0.0004917900000000, -0.0003757000000000 ] - [ 0.0001676700000000, 0.0010775500000000, 0.0001151300000000 ] - [ -0.0001676700000000, 0.0010775500000000, -0.0001151300000000 ] - [ -0.0000685300000000, -0.0010095200000000, -0.0000210800000000 ] - [ 0.0000685300000000, -0.0010095200000000, 0.0000210800000000 ] - [ 0.0001629800000000, 0.0000778000000000, 0.0001291300000000 ] - [ 0.0004121600000000, 0.0000979700000000, 0.0001619400000000 ] - [ -0.0001629800000000, 0.0000778000000000, -0.0001291300000000 ] - [ -0.0004121600000000, 0.0000979700000000, -0.0001619400000000 ] - [ -0.0004990500000000, -0.0002057100000000, -0.0002572900000000 ] - [ -0.0003426900000000, 0.0000140300000000, -0.0000678200000000 ] - [ 0.0004990500000000, -0.0002057100000000, 0.0002572900000000 ] - [ 0.0003426900000000, 0.0000140300000000, 0.0000678200000000 ] - [ 0.0015133100000000, -0.0008040200000000, 0.0074916700000000 ] - [ -0.0003895400000000, -0.0004047900000000, -0.0001244000000000 ] - [ -0.0015133100000000, -0.0008040200000000, -0.0074916700000000 ] - [ 0.0003895400000000, -0.0004047900000000, 0.0001244000000000 ] - [ 0.0002585000000000, 0.0000148600000000, 0.0000194300000000 ] - [ 0.0004134600000000, 0.0001324400000000, -0.0001331000000000 ] - [ -0.0002585000000000, 0.0000148600000000, -0.0000194300000000 ] - [ -0.0004134600000000, 0.0001324400000000, 0.0001331000000000 ] - [ -0.0034307800000000, -0.0009007700000000, -0.0022870100000000 ] - [ 0.0001681300000000, -0.0005364500000000, -0.0005061100000000 ] - [ 0.0034307800000000, -0.0009007700000000, 0.0022870100000000 ] - [ -0.0001681300000000, -0.0005364500000000, 0.0005061100000000 ] - [ -0.0000044300000000, 0.0004464300000000, 0.0001757600000000 ] - [ 0.0003588600000000, 0.0004712500000000, 0.0004054300000000 ] - [ 0.0000044300000000, 0.0004464300000000, -0.0001757600000000 ] - [ -0.0003588600000000, 0.0004712500000000, -0.0004054300000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0011068100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002647200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000442200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001930000000000, 0.0000000000000000 ] - [ 0.0004449200000000, 0.0008774400000000, -0.0002155600000000 ] - [ -0.0000155100000000, 0.0000290600000000, -0.0000058000000000 ] - [ -0.0004449200000000, 0.0008774400000000, 0.0002155600000000 ] - [ 0.0000155100000000, 0.0000290600000000, 0.0000058000000000 ] - [ -0.0003446200000000, 0.0000211800000000, 0.0006530600000000 ] - [ 0.0001196200000000, -0.0001783000000000, 0.0000427600000000 ] - [ 0.0003446200000000, 0.0000211800000000, -0.0006530600000000 ] - [ -0.0001196200000000, -0.0001783000000000, -0.0000427600000000 ] - [ -0.0003393900000000, -0.0008507800000000, -0.0005207400000000 ] - [ -0.0001256700000000, 0.0001248200000000, -0.0000792500000000 ] - [ 0.0003393900000000, -0.0008507800000000, 0.0005207400000000 ] - [ 0.0001256700000000, 0.0001248200000000, 0.0000792500000000 ] - [ -0.0000041200000000, 0.0000342400000000, 0.0000254800000000 ] - [ -0.0001868500000000, -0.0001017700000000, -0.0000212500000000 ] - [ 0.0000041200000000, 0.0000342400000000, -0.0000254800000000 ] - [ 0.0001868500000000, -0.0001017700000000, 0.0000212500000000 ] - [ 0.0001721000000000, 0.0000091900000000, -0.0000300200000000 ] - [ 0.0002461800000000, 0.0000907600000000, 0.0000480500000000 ] - [ -0.0001721000000000, 0.0000091900000000, 0.0000300200000000 ] - [ -0.0002461800000000, 0.0000907600000000, -0.0000480500000000 ] - [ 0.0002825600000000, -0.0000783000000000, 0.0001639900000000 ] - [ -0.0002825600000000, -0.0000783000000000, -0.0001639900000000 ] - [ 0.0000833400000000, -0.0003684300000000, 0.0001064400000000 ] - [ -0.0000833400000000, -0.0003684300000000, -0.0001064400000000 ] - [ 0.0006071100000000, -0.0003879600000000, -0.0003386500000000 ] - [ -0.0000503500000000, -0.0000596000000000, -0.0000615000000000 ] - [ 0.0000503500000000, -0.0000596000000000, 0.0000615000000000 ] - [ -0.0006071100000000, -0.0003879600000000, 0.0003386500000000 ] - [ -0.0004258200000000, 0.0001488600000000, -0.0000638800000000 ] - [ 0.0000972300000000, -0.0000938600000000, 0.0000313200000000 ] - [ 0.0004258200000000, 0.0001488600000000, 0.0000638800000000 ] - [ -0.0000972300000000, -0.0000938600000000, -0.0000313200000000 ] - [ -0.0001585000000000, 0.0002090300000000, -0.0000548600000000 ] - [ -0.0001413800000000, 0.0002233300000000, -0.0000599300000000 ] - [ 0.0001585000000000, 0.0002090300000000, 0.0000548600000000 ] - [ 0.0001413800000000, 0.0002233300000000, 0.0000599300000000 ] - [ -0.0007549700000000, -0.0001214200000000, 0.0001090700000000 ] - [ 0.0001205900000000, 0.0000682200000000, -0.0000164400000000 ] - [ 0.0007549700000000, -0.0001214200000000, -0.0001090700000000 ] - [ -0.0001205900000000, 0.0000682200000000, 0.0000164400000000 ] - [ 0.0002158100000000, 0.0007452600000000, -0.0003885300000000 ] - [ 0.0002364500000000, 0.0001107900000000, 0.0000706500000000 ] - [ -0.0002158100000000, 0.0007452600000000, 0.0003885300000000 ] - [ -0.0002364500000000, 0.0001107900000000, -0.0000706500000000 ] - [ -0.0002963700000000, 0.0000367000000000, 0.0010591600000000 ] - [ 0.0006590200000000, 0.0001922500000000, 0.0009717700000000 ] - [ 0.0002963700000000, 0.0000367000000000, -0.0010591600000000 ] - [ -0.0006590200000000, 0.0001922500000000, -0.0009717700000000 ] - [ 0.0010285200000000, 0.0000328800000000, 0.0009872700000000 ] - [ 0.0006232900000000, -0.0000195400000000, 0.0007570500000000 ] - [ -0.0010285200000000, 0.0000328800000000, -0.0009872700000000 ] - [ -0.0006232900000000, -0.0000195400000000, -0.0007570500000000 ] - [ 0.0158451900000000, -0.0364906100000000, 0.0260056900000000 ] - [ 0.0008267600000000, -0.0001005600000000, 0.0007938400000000 ] - [ -0.0158451900000000, -0.0364906100000000, -0.0260056900000000 ] - [ -0.0008267600000000, -0.0001005600000000, -0.0007938400000000 ] - [ 0.0007474200000000, -0.0002159100000000, 0.0009260300000000 ] - [ 0.0003277100000000, -0.0002793600000000, 0.0010991000000000 ] - [ -0.0007474200000000, -0.0002159100000000, -0.0009260300000000 ] - [ -0.0003277100000000, -0.0002793600000000, -0.0010991000000000 ] - [ 0.0000000000000000, 0.0866005600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010309700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009316700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008373900000000, 0.0000000000000000 ] - [ 0.0006519400000000, -0.0053634700000000, 0.0056498400000000 ] - [ 0.0002783000000000, -0.0000550000000000, 0.0001289500000000 ] - [ -0.0006519400000000, -0.0053634700000000, -0.0056498400000000 ] - [ -0.0002783000000000, -0.0000550000000000, -0.0001289500000000 ] - [ -0.0001348300000000, -0.0000651900000000, -0.0001683700000000 ] - [ -0.0003783400000000, 0.0000319900000000, -0.0000500600000000 ] - [ 0.0001348300000000, -0.0000651900000000, 0.0001683700000000 ] - [ 0.0003783400000000, 0.0000319900000000, 0.0000500600000000 ] - [ -0.0003417300000000, -0.0007387400000000, -0.0003705000000000 ] - [ -0.0003447700000000, -0.0004670700000000, -0.0000874900000000 ] - [ 0.0003417300000000, -0.0007387400000000, 0.0003705000000000 ] - [ 0.0003447700000000, -0.0004670700000000, 0.0000874900000000 ] - [ 0.0006393000000000, -0.0002334100000000, 0.0003329800000000 ] - [ 0.0004016200000000, 0.0002662100000000, 0.0000271800000000 ] - [ -0.0006393000000000, -0.0002334100000000, -0.0003329800000000 ] - [ -0.0004016200000000, 0.0002662100000000, -0.0000271800000000 ] - [ 0.0010072900000000, -0.0023874800000000, -0.0008797900000000 ] - [ -0.0000446200000000, -0.0005296100000000, -0.0003690800000000 ] - [ -0.0010072900000000, -0.0023874800000000, 0.0008797900000000 ] - [ 0.0000446200000000, -0.0005296100000000, 0.0003690800000000 ] - [ 0.0000326400000000, 0.0003942800000000, 0.0006921200000000 ] - [ -0.0000084000000000, 0.0004878400000000, 0.0003387000000000 ] - [ -0.0000326400000000, 0.0003942800000000, -0.0006921200000000 ] - [ 0.0000084000000000, 0.0004878400000000, -0.0003387000000000 ] - [ -0.0001700400000000, 0.0009062200000000, -0.0001179200000000 ] - [ 0.0001700400000000, 0.0009062200000000, 0.0001179200000000 ] - [ 0.0000684300000000, -0.0009746100000000, 0.0000208400000000 ] - [ -0.0000684300000000, -0.0009746100000000, -0.0000208400000000 ] - [ 0.0004737600000000, -0.0001486200000000, 0.0000882500000000 ] - [ 0.0002222800000000, -0.0001695000000000, 0.0000544600000000 ] - [ -0.0004737600000000, -0.0001486200000000, -0.0000882500000000 ] - [ -0.0002222800000000, -0.0001695000000000, -0.0000544600000000 ] - [ -0.0001365700000000, 0.0002788600000000, 0.0000416300000000 ] - [ -0.0002920500000000, 0.0000568100000000, -0.0001493800000000 ] - [ 0.0001365700000000, 0.0002788600000000, -0.0000416300000000 ] - [ 0.0002920500000000, 0.0000568100000000, 0.0001493800000000 ] - [ -0.0023070400000000, 0.0002184300000000, -0.0076215300000000 ] - [ -0.0004157100000000, -0.0002188700000000, 0.0000089700000000 ] - [ 0.0023070400000000, 0.0002184300000000, 0.0076215300000000 ] - [ 0.0004157100000000, -0.0002188700000000, -0.0000089700000000 ] - [ 0.0005466800000000, 0.0006101600000000, 0.0000982000000000 ] - [ 0.0003916200000000, 0.0004926300000000, 0.0002501500000000 ] - [ -0.0005466800000000, 0.0006101600000000, -0.0000982000000000 ] - [ -0.0003916200000000, 0.0004926300000000, -0.0002501500000000 ] - [ 0.0034423200000000, -0.0000966300000000, 0.0015719300000000 ] - [ -0.0001542200000000, -0.0004428800000000, -0.0002071600000000 ] - [ -0.0034423200000000, -0.0000966300000000, -0.0015719300000000 ] - [ 0.0001542200000000, -0.0004428800000000, 0.0002071600000000 ] - [ -0.0000117600000000, 0.0005330600000000, 0.0005394100000000 ] - [ -0.0003755000000000, 0.0005085900000000, 0.0003094000000000 ] - [ 0.0000117600000000, 0.0005330600000000, -0.0005394100000000 ] - [ 0.0003755000000000, 0.0005085900000000, -0.0003094000000000 ]- atom: 65 displacement: [ -0.0025106786449309, 0.0000000000000000, 0.0096796948682222 ] forces: - [ 0.0000163900000000, 0.0002234300000000, 0.0012441100000000 ] - [ -0.0000580300000000, 0.0002255800000000, 0.0000246700000000 ] - [ 0.0001468900000000, -0.0002257900000000, -0.0002450200000000 ] - [ -0.0000814800000000, -0.0002258800000000, -0.0000626200000000 ] - [ 0.0004393100000000, 0.0005412400000000, -0.0002598300000000 ] - [ -0.0000907500000000, -0.0000254500000000, -0.0000338900000000 ] - [ 0.0004418700000000, -0.0005443300000000, -0.0002597800000000 ] - [ -0.0000903700000000, 0.0000254300000000, -0.0000336500000000 ] - [ 0.0003461300000000, -0.0008656200000000, 0.0000346000000000 ] - [ -0.0000037100000000, -0.0001123500000000, 0.0000549900000000 ] - [ 0.0000874200000000, 0.0005942400000000, -0.0000293100000000 ] - [ -0.0002247200000000, -0.0001502200000000, -0.0000542300000000 ] - [ 0.0001482600000000, 0.0003267500000000, -0.0007279000000000 ] - [ -0.0001803400000000, 0.0001532000000000, -0.0000871300000000 ] - [ 0.0003733600000000, -0.0000735400000000, -0.0006088300000000 ] - [ 0.0000390500000000, 0.0001108100000000, 0.0000191800000000 ] - [ -0.0004233900000000, 0.0008024200000000, -0.0000375500000000 ] - [ -0.0002204200000000, -0.0000702500000000, 0.0000039000000000 ] - [ 0.0000226200000000, -0.0009744900000000, 0.0000174200000000 ] - [ 0.0002381200000000, -0.0000996800000000, 0.0000516800000000 ] - [ 0.0003775300000000, -0.0000176500000000, -0.0001940000000000 ] - [ 0.0000575500000000, 0.0000777000000000, -0.0000438800000000 ] - [ -0.0000768600000000, 0.0001878800000000, -0.0002465400000000 ] - [ -0.0003965100000000, 0.0000949800000000, -0.0000967300000000 ] - [ -0.0000332300000000, 0.0001006000000000, 0.0003973100000000 ] - [ -0.0000276600000000, 0.0003512400000000, 0.0003970800000000 ] - [ -0.0000153900000000, -0.0002410700000000, -0.0002664800000000 ] - [ -0.0000163800000000, -0.0002112700000000, -0.0002673500000000 ] - [ -0.0006851200000000, 0.0002047100000000, -0.0000683400000000 ] - [ 0.0001481900000000, 0.0000136100000000, 0.0000135100000000 ] - [ 0.0001490400000000, -0.0000134300000000, 0.0000144100000000 ] - [ -0.0006854900000000, -0.0002066200000000, -0.0000676400000000 ] - [ -0.0004382300000000, 0.0000562100000000, 0.0000079700000000 ] - [ 0.0001571800000000, -0.0001607800000000, 0.0000759800000000 ] - [ -0.0006676400000000, -0.0003101700000000, -0.0001092800000000 ] - [ -0.0000620200000000, -0.0001026100000000, -0.0000305000000000 ] - [ 0.0000214800000000, 0.0001091100000000, -0.0001425600000000 ] - [ -0.0003115300000000, 0.0000918000000000, -0.0001235600000000 ] - [ 0.0002434800000000, 0.0001531400000000, -0.0000315400000000 ] - [ -0.0000888600000000, 0.0001656300000000, -0.0000064700000000 ] - [ 0.0006774400000000, -0.0004460200000000, 0.0003351100000000 ] - [ -0.0005188700000000, -0.0001471000000000, -0.0000215800000000 ] - [ 0.0011215200000000, 0.0002659900000000, 0.0003907800000000 ] - [ -0.0000669400000000, -0.0000269000000000, 0.0000311800000000 ] - [ 0.0003593700000000, 0.0005439200000000, -0.0007659700000000 ] - [ 0.0001945700000000, 0.0000894300000000, -0.0000779500000000 ] - [ -0.0000818200000000, -0.0003628700000000, -0.0008206600000000 ] - [ -0.0002574800000000, 0.0000862100000000, -0.0001333800000000 ] - [ 0.0009514200000000, -0.0000797800000000, 0.0010546700000000 ] - [ 0.0004332800000000, -0.0003644100000000, 0.0011429300000000 ] - [ -0.0003390300000000, 0.0000988700000000, -0.0006029100000000 ] - [ -0.0008468000000000, 0.0003839500000000, -0.0005185400000000 ] - [ 0.0008017400000000, -0.0000041200000000, 0.0000914300000000 ] - [ 0.0004276100000000, -0.0001635700000000, 0.0005547400000000 ] - [ -0.0004762200000000, -0.0000133200000000, -0.0015675000000000 ] - [ -0.0008539600000000, 0.0001444100000000, -0.0011072400000000 ] - [ 0.0130525200000000, -0.0182225700000000, 0.0277027700000000 ] - [ 0.0004250000000000, 0.0000605900000000, 0.0008201000000000 ] - [ 0.0123722100000000, 0.0188358300000000, 0.0265965900000000 ] - [ -0.0008559500000000, -0.0000420000000000, -0.0008409000000000 ] - [ 0.0009313000000000, 0.0000928000000000, 0.0000615900000000 ] - [ 0.0001656200000000, -0.0001156600000000, 0.0008223000000000 ] - [ -0.0003497700000000, -0.0001094000000000, -0.0015993100000000 ] - [ -0.0011133600000000, 0.0000956100000000, -0.0008406500000000 ] - [ -0.0378237900000000, 0.0003996900000000, -0.0735735700000000 ] - [ 0.0000737300000000, 0.0009923300000000, 0.0000171700000000 ] - [ -0.0000161500000000, -0.0009928800000000, 0.0004341500000000 ] - [ 0.0003206600000000, -0.0009917500000000, 0.0001905400000000 ] - [ 0.0009814800000000, -0.0048502500000000, 0.0020715500000000 ] - [ 0.0004481100000000, 0.0000102200000000, 0.0000880700000000 ] - [ 0.0003595500000000, 0.0048344300000000, 0.0018738500000000 ] - [ -0.0001872500000000, -0.0000814600000000, -0.0001287500000000 ] - [ -0.0006938600000000, 0.0000634400000000, 0.0002234400000000 ] - [ -0.0001265200000000, 0.0000707200000000, -0.0000581000000000 ] - [ -0.0000598800000000, 0.0000061900000000, 0.0004391100000000 ] - [ 0.0005091000000000, 0.0000001700000000, 0.0001579300000000 ] - [ -0.0006250100000000, -0.0004825900000000, -0.0002190000000000 ] - [ -0.0002458800000000, -0.0003322800000000, -0.0001636300000000 ] - [ 0.0001814600000000, -0.0001397500000000, -0.0001060100000000 ] - [ 0.0005590600000000, -0.0002931600000000, -0.0000478100000000 ] - [ 0.0005329300000000, 0.0002347400000000, 0.0006539600000000 ] - [ 0.0004408300000000, 0.0003576500000000, 0.0002565600000000 ] - [ -0.0002709300000000, 0.0003905500000000, 0.0005389000000000 ] - [ -0.0003646600000000, 0.0002670400000000, 0.0001390100000000 ] - [ -0.0004273600000000, -0.0001698500000000, -0.0009066400000000 ] - [ 0.0002667500000000, -0.0004497800000000, -0.0004922400000000 ] - [ -0.0004375700000000, -0.0007934700000000, -0.0001982100000000 ] - [ 0.0002509700000000, -0.0005302900000000, 0.0002224600000000 ] - [ -0.0002287100000000, 0.0004689400000000, 0.0008087400000000 ] - [ 0.0001271100000000, 0.0004642500000000, 0.0004610700000000 ] - [ -0.0002125400000000, 0.0005107400000000, 0.0000947500000000 ] - [ 0.0001420000000000, 0.0005154500000000, -0.0002538700000000 ] - [ -0.0001350400000000, 0.0009218900000000, -0.0003039400000000 ] - [ -0.0001361600000000, 0.0010625300000000, -0.0003043200000000 ] - [ 0.0001124600000000, -0.0009954800000000, 0.0002863500000000 ] - [ 0.0001130000000000, -0.0009894200000000, 0.0002865900000000 ] - [ 0.0000996700000000, 0.0000983500000000, -0.0000129300000000 ] - [ 0.0006132700000000, 0.0002949900000000, -0.0000247300000000 ] - [ -0.0005342000000000, -0.0001701200000000, -0.0002312800000000 ] - [ -0.0000230900000000, -0.0003658300000000, -0.0002418900000000 ] - [ -0.0002275400000000, -0.0000761700000000, 0.0001716900000000 ] - [ -0.0003250300000000, -0.0000502800000000, 0.0000290100000000 ] - [ 0.0004087000000000, 0.0001446900000000, 0.0003868300000000 ] - [ 0.0003100600000000, 0.0001219300000000, 0.0002450900000000 ] - [ 0.0037984300000000, 0.0010363100000000, 0.0090518200000000 ] - [ -0.0003393100000000, -0.0003759300000000, -0.0000915100000000 ] - [ 0.0046579400000000, -0.0016939700000000, 0.0093500100000000 ] - [ 0.0004660700000000, -0.0002484300000000, 0.0000247200000000 ] - [ 0.0000742700000000, 0.0004581800000000, 0.0007754600000000 ] - [ 0.0005682500000000, 0.0003394300000000, 0.0002013400000000 ] - [ -0.0007316000000000, 0.0001651700000000, 0.0006592600000000 ] - [ -0.0002370500000000, 0.0002858500000000, 0.0000830200000000 ] - [ 0.0012571100000000, -0.0013414800000000, -0.0017556400000000 ] - [ 0.0002111400000000, -0.0005459900000000, -0.0004909100000000 ] - [ 0.0012298400000000, 0.0003411400000000, -0.0010668800000000 ] - [ 0.0001954600000000, -0.0004338700000000, 0.0002234200000000 ] - [ -0.0003586900000000, 0.0005569600000000, 0.0007865700000000 ] - [ 0.0005282700000000, 0.0004894700000000, 0.0005770700000000 ] - [ -0.0003445000000000, 0.0004221400000000, 0.0000708100000000 ] - [ 0.0005455200000000, 0.0004904500000000, -0.0001382500000000 ]- atom: 69 displacement: [ 0.0099999856976940, 0.0000000000000000, 0.0000169128919651 ] forces: - [ 0.0006689300000000, -0.0005242200000000, -0.0014149100000000 ] - [ -0.0001784900000000, 0.0002603600000000, -0.0000363700000000 ] - [ 0.0000202800000000, -0.0002387100000000, 0.0001075000000000 ] - [ -0.0000820500000000, -0.0002484200000000, -0.0000465200000000 ] - [ -0.0004162300000000, -0.0004838600000000, 0.0004064100000000 ] - [ -0.0002265500000000, -0.0000235200000000, -0.0000945100000000 ] - [ 0.0001372200000000, -0.0000516300000000, 0.0000844100000000 ] - [ -0.0001281300000000, 0.0000755000000000, -0.0000341200000000 ] - [ 0.0006388600000000, 0.0001816600000000, 0.0001882100000000 ] - [ -0.0001325100000000, -0.0001414400000000, -0.0000212600000000 ] - [ 0.0001255400000000, -0.0001209200000000, 0.0000943600000000 ] - [ -0.0002818200000000, -0.0001875400000000, -0.0000959800000000 ] - [ 0.0007281200000000, 0.0007518100000000, 0.0003951800000000 ] - [ -0.0003019700000000, 0.0001803500000000, -0.0000930700000000 ] - [ 0.0001368100000000, 0.0001425100000000, 0.0000723200000000 ] - [ 0.0000281200000000, 0.0001238800000000, 0.0000853200000000 ] - [ -0.0000571400000000, -0.0001744500000000, -0.0001671900000000 ] - [ -0.0003742300000000, -0.0001168100000000, 0.0000076600000000 ] - [ 0.0005304600000000, -0.0003893300000000, 0.0002351500000000 ] - [ -0.0000566400000000, -0.0001112900000000, -0.0000253100000000 ] - [ 0.0003507800000000, 0.0000840300000000, 0.0001957000000000 ] - [ 0.0001186600000000, 0.0001249000000000, -0.0000251600000000 ] - [ -0.0003603700000000, -0.0000042400000000, 0.0003045700000000 ] - [ -0.0004637200000000, 0.0001174800000000, -0.0001400000000000 ] - [ -0.0004789400000000, -0.0008422500000000, 0.0005452700000000 ] - [ -0.0001873800000000, 0.0002824200000000, -0.0000560300000000 ] - [ 0.0001035200000000, -0.0003914100000000, -0.0001653400000000 ] - [ -0.0001163100000000, -0.0002683500000000, 0.0000568700000000 ] - [ -0.0001909300000000, -0.0004010100000000, -0.0008484800000000 ] - [ -0.0003293600000000, -0.0000458000000000, -0.0000701000000000 ] - [ 0.0000859200000000, -0.0000524400000000, 0.0002319500000000 ] - [ -0.0000537500000000, 0.0001034000000000, -0.0002719100000000 ] - [ 0.0034609100000000, -0.0001445300000000, -0.0002839900000000 ] - [ -0.0001832700000000, -0.0000614400000000, 0.0000420700000000 ] - [ -0.0001009900000000, -0.0002420800000000, -0.0003225800000000 ] - [ -0.0001449400000000, -0.0000049200000000, 0.0000984800000000 ] - [ -0.0002154000000000, 0.0000759400000000, 0.0000920500000000 ] - [ -0.0000357400000000, 0.0001386000000000, -0.0002129200000000 ] - [ 0.0001814800000000, 0.0001559100000000, 0.0001751300000000 ] - [ 0.0000606400000000, 0.0001097500000000, 0.0000034000000000 ] - [ 0.0000139900000000, 0.0002201400000000, 0.0010444500000000 ] - [ -0.0005308400000000, -0.0000917800000000, -0.0001257900000000 ] - [ 0.0083065500000000, -0.0016458800000000, 0.0022977200000000 ] - [ -0.0005852800000000, 0.0002525500000000, -0.0001666200000000 ] - [ 0.0002462300000000, 0.0001133400000000, 0.0001526100000000 ] - [ 0.0002194900000000, 0.0000678300000000, 0.0000357000000000 ] - [ -0.0000461000000000, -0.0000519600000000, -0.0003456000000000 ] - [ -0.0004391100000000, 0.0000708800000000, -0.0000542700000000 ] - [ 0.0003081600000000, -0.0002758200000000, 0.0002932500000000 ] - [ 0.0000754100000000, -0.0001009700000000, 0.0010441600000000 ] - [ -0.0000305300000000, 0.0000805600000000, -0.0004927600000000 ] - [ -0.0011668800000000, -0.0001674100000000, -0.0012215500000000 ] - [ 0.0006690600000000, -0.0000515400000000, 0.0008662400000000 ] - [ 0.0005589100000000, 0.0000922800000000, 0.0008377500000000 ] - [ 0.0009565300000000, 0.0008643700000000, -0.0011944200000000 ] - [ -0.0009567500000000, -0.0000670400000000, -0.0007452700000000 ] - [ 0.0337174600000000, 0.0346254400000000, -0.0090899300000000 ] - [ -0.0000236200000000, 0.0001097400000000, 0.0007628400000000 ] - [ 0.0007304600000000, 0.0008369000000000, -0.0010832000000000 ] - [ -0.0018873700000000, -0.0005866800000000, -0.0009076900000000 ] - [ 0.0010498400000000, 0.0001913600000000, 0.0012201700000000 ] - [ 0.0003241300000000, -0.0000917000000000, 0.0006520400000000 ] - [ 0.0002385000000000, 0.0012502500000000, 0.0004317700000000 ] - [ -0.0007091500000000, -0.0002543100000000, -0.0011863100000000 ] - [ -0.0024257300000000, 0.0006592500000000, 0.0000629900000000 ] - [ 0.0004209300000000, 0.0010311700000000, 0.0002469500000000 ] - [ -0.0003497700000000, -0.0011760400000000, -0.0004835900000000 ] - [ 0.0002068100000000, -0.0009322000000000, 0.0002481800000000 ] - [ -0.0519442900000000, -0.0413984100000000, 0.0116694800000000 ] - [ 0.0006600600000000, 0.0000466700000000, 0.0001467800000000 ] - [ -0.0011056100000000, -0.0001136100000000, 0.0001044300000000 ] - [ 0.0002834800000000, -0.0002551400000000, -0.0001964100000000 ] - [ -0.0007562800000000, -0.0001521300000000, -0.0001820200000000 ] - [ -0.0001622500000000, 0.0001045500000000, -0.0000082200000000 ] - [ 0.0001540800000000, -0.0000271100000000, -0.0000350500000000 ] - [ 0.0005059900000000, 0.0000424800000000, 0.0001545600000000 ] - [ 0.0002326500000000, 0.0006917200000000, -0.0001518300000000 ] - [ -0.0000983200000000, -0.0003767900000000, 0.0000531800000000 ] - [ 0.0002056900000000, -0.0002896400000000, -0.0002214800000000 ] - [ 0.0006261500000000, -0.0003784400000000, 0.0002885000000000 ] - [ -0.0004382900000000, 0.0002888400000000, 0.0002527500000000 ] - [ 0.0006403800000000, 0.0003224500000000, 0.0000427500000000 ] - [ -0.0004283200000000, 0.0003227800000000, -0.0000579900000000 ] - [ -0.0003576900000000, 0.0003025300000000, -0.0001108000000000 ] - [ 0.0003095400000000, 0.0007330100000000, -0.0000423400000000 ] - [ 0.0004569000000000, -0.0005424000000000, -0.0004200800000000 ] - [ -0.0004830200000000, -0.0006486300000000, 0.0002050300000000 ] - [ 0.0004368300000000, -0.0004115800000000, 0.0004140400000000 ] - [ -0.0008162200000000, 0.0006486800000000, -0.0002675800000000 ] - [ 0.0003417500000000, 0.0004685100000000, 0.0003374700000000 ] - [ -0.0000462400000000, 0.0005190000000000, -0.0004268000000000 ] - [ 0.0001577100000000, 0.0004509300000000, -0.0003042900000000 ] - [ 0.0000331300000000, 0.0008364800000000, -0.0002136000000000 ] - [ 0.0002510000000000, 0.0010873600000000, 0.0003733000000000 ] - [ -0.0002306100000000, -0.0011729900000000, 0.0000322200000000 ] - [ 0.0000841600000000, -0.0010175900000000, 0.0000110500000000 ] - [ 0.0006108300000000, 0.0002080500000000, 0.0001595200000000 ] - [ 0.0006107600000000, 0.0003822800000000, 0.0000874800000000 ] - [ -0.0004481000000000, 0.0000867000000000, -0.0003312000000000 ] - [ -0.0001220300000000, -0.0000521800000000, 0.0000164500000000 ] - [ 0.0000273200000000, -0.0004131700000000, 0.0015186400000000 ] - [ -0.0000645100000000, 0.0001253100000000, -0.0001666100000000 ] - [ 0.0003079300000000, 0.0000738900000000, 0.0001210100000000 ] - [ 0.0003081600000000, -0.0000388200000000, 0.0001322300000000 ] - [ -0.0018138400000000, 0.0022343600000000, 0.0002159700000000 ] - [ -0.0001339500000000, -0.0002898200000000, 0.0000416400000000 ] - [ 0.0001298200000000, -0.0004817900000000, -0.0001137100000000 ] - [ 0.0006652500000000, -0.0000589600000000, -0.0000950900000000 ] - [ 0.0002560000000000, -0.0016726000000000, -0.0018779600000000 ] - [ 0.0006403300000000, 0.0005505000000000, 0.0005423100000000 ] - [ -0.0005882700000000, 0.0003994500000000, -0.0005039400000000 ] - [ -0.0002119100000000, 0.0002836600000000, 0.0001290100000000 ] - [ 0.0076562800000000, 0.0064020900000000, -0.0040256200000000 ] - [ 0.0006515600000000, -0.0005532800000000, -0.0003672400000000 ] - [ -0.0000074700000000, -0.0012143000000000, 0.0016848700000000 ] - [ 0.0012886600000000, -0.0001780900000000, -0.0001428500000000 ] - [ 0.0004892700000000, -0.0000427600000000, -0.0003308800000000 ] - [ 0.0000916900000000, 0.0005875300000000, 0.0004964500000000 ] - [ -0.0003215000000000, 0.0004322400000000, -0.0003855800000000 ] - [ 0.0002946700000000, 0.0005375800000000, -0.0003480200000000 ]- atom: 69 displacement: [ -0.0099999856976940, 0.0000000000000000, -0.0000169128919651 ] forces: - [ -0.0006445200000000, 0.0009409900000000, 0.0013593700000000 ] - [ 0.0001782300000000, 0.0001903900000000, 0.0000363300000000 ] - [ -0.0000200100000000, -0.0002113500000000, -0.0001070000000000 ] - [ 0.0000815900000000, -0.0002028100000000, 0.0000464700000000 ] - [ 0.0004148500000000, 0.0004638900000000, -0.0003913600000000 ] - [ 0.0002261800000000, 0.0000234300000000, 0.0000945000000000 ] - [ -0.0001372400000000, 0.0000522600000000, -0.0000834000000000 ] - [ 0.0001276900000000, -0.0000755600000000, 0.0000334300000000 ] - [ -0.0004111800000000, -0.0004417900000000, -0.0000737900000000 ] - [ 0.0003558100000000, -0.0001178100000000, 0.0001352200000000 ] - [ -0.0003498000000000, -0.0001356600000000, -0.0002054600000000 ] - [ 0.0000591100000000, -0.0000716700000000, -0.0000158000000000 ] - [ -0.0009415200000000, -0.0004756700000000, -0.0004835200000000 ] - [ 0.0000785100000000, 0.0000801600000000, -0.0000195600000000 ] - [ 0.0000866000000000, 0.0001135600000000, 0.0000447000000000 ] - [ 0.0001931500000000, 0.0001364400000000, 0.0000235100000000 ] - [ -0.0003962900000000, -0.0000014100000000, 0.0001123400000000 ] - [ -0.0000774000000000, -0.0000604300000000, -0.0000603000000000 ] - [ -0.0000838100000000, 0.0002141600000000, -0.0001775300000000 ] - [ 0.0005089100000000, -0.0000605400000000, 0.0000795400000000 ] - [ 0.0000934600000000, 0.0000957000000000, -0.0001416300000000 ] - [ 0.0003343100000000, 0.0000508300000000, 0.0000782100000000 ] - [ -0.0000825400000000, 0.0001796200000000, -0.0003597300000000 ] - [ 0.0000188700000000, 0.0000576600000000, 0.0000859300000000 ] - [ 0.0004784100000000, 0.0012974600000000, -0.0005455600000000 ] - [ 0.0001870000000000, 0.0001680700000000, 0.0000553700000000 ] - [ -0.0001035700000000, -0.0000589800000000, 0.0001641400000000 ] - [ 0.0001157200000000, -0.0001839800000000, -0.0000561500000000 ] - [ 0.0001869500000000, 0.0004024900000000, 0.0008512400000000 ] - [ 0.0003285100000000, 0.0000454900000000, 0.0000698000000000 ] - [ -0.0000860000000000, 0.0000528100000000, -0.0002327500000000 ] - [ 0.0000545700000000, -0.0001029300000000, 0.0002710000000000 ] - [ -0.0034339700000000, -0.0000484300000000, 0.0003711000000000 ] - [ 0.0004059000000000, -0.0001997900000000, 0.0000705900000000 ] - [ -0.0001218200000000, -0.0000156900000000, 0.0002070200000000 ] - [ -0.0000770000000000, -0.0002568500000000, -0.0002085100000000 ] - [ -0.0000079900000000, 0.0001868700000000, -0.0002054500000000 ] - [ -0.0001909700000000, 0.0001199400000000, 0.0000976800000000 ] - [ 0.0000403900000000, 0.0001052700000000, -0.0000662300000000 ] - [ 0.0001625600000000, 0.0001486200000000, 0.0001091800000000 ] - [ -0.0004584800000000, -0.0004037300000000, -0.0011020800000000 ] - [ 0.0000782400000000, -0.0000842700000000, 0.0000717300000000 ] - [ -0.0074584000000000, 0.0014050600000000, -0.0021450900000000 ] - [ 0.0010298700000000, -0.0004318700000000, 0.0002236200000000 ] - [ 0.0002124500000000, 0.0000575800000000, -0.0001008400000000 ] - [ 0.0002353200000000, 0.0001078900000000, 0.0000127300000000 ] - [ -0.0004033200000000, 0.0002250600000000, 0.0002926900000000 ] - [ -0.0000177800000000, 0.0000970200000000, 0.0000024100000000 ] - [ 0.0009652500000000, 0.0002989000000000, 0.0013727600000000 ] - [ 0.0012043200000000, 0.0001199200000000, 0.0006159500000000 ] - [ -0.0012547700000000, -0.0000606200000000, -0.0011661600000000 ] - [ -0.0001152200000000, 0.0001859400000000, -0.0004408500000000 ] - [ 0.0006119100000000, 0.0000328000000000, 0.0007952500000000 ] - [ 0.0007203100000000, -0.0001127900000000, 0.0008205300000000 ] - [ -0.0022301300000000, -0.0008861200000000, -0.0004821600000000 ] - [ -0.0003237100000000, 0.0000476400000000, -0.0009153100000000 ] - [ -0.0325987100000000, -0.0355163700000000, 0.0110147700000000 ] - [ 0.0013024900000000, -0.0000906600000000, 0.0008986900000000 ] - [ -0.0019980200000000, -0.0008148800000000, -0.0005737700000000 ] - [ 0.0006086800000000, 0.0006078800000000, -0.0007531500000000 ] - [ 0.0002328400000000, -0.0002079200000000, 0.0004416200000000 ] - [ 0.0009562200000000, 0.0000729200000000, 0.0010073900000000 ] - [ -0.0015110000000000, -0.0012652000000000, -0.0020896000000000 ] - [ -0.0005736400000000, 0.0002369000000000, -0.0004730100000000 ] - [ 0.0024346300000000, 0.0013459000000000, -0.0000680600000000 ] - [ -0.0004228500000000, 0.0009532600000000, -0.0002415000000000 ] - [ 0.0003495500000000, -0.0008098000000000, 0.0004755800000000 ] - [ -0.0002041000000000, -0.0010528500000000, -0.0002538700000000 ] - [ 0.0525810900000000, 0.0423394200000000, -0.0118055000000000 ] - [ -0.0000242200000000, -0.0001170800000000, 0.0000701200000000 ] - [ 0.0004675100000000, 0.0000430400000000, -0.0003278200000000 ] - [ -0.0009210600000000, 0.0001855600000000, -0.0000198900000000 ] - [ 0.0001179100000000, 0.0002212100000000, -0.0000358600000000 ] - [ -0.0004727000000000, -0.0000337600000000, -0.0002092600000000 ] - [ 0.0004812100000000, 0.0000978700000000, 0.0002514900000000 ] - [ 0.0001297700000000, 0.0000284600000000, 0.0000629800000000 ] - [ -0.0010367400000000, -0.0013175100000000, 0.0000360000000000 ] - [ -0.0007055300000000, -0.0002484000000000, -0.0001705700000000 ] - [ 0.0006003000000000, -0.0003343500000000, 0.0003370600000000 ] - [ 0.0001791700000000, -0.0002459100000000, -0.0001714000000000 ] - [ 0.0012451500000000, 0.0003252400000000, -0.0001207800000000 ] - [ 0.0001640200000000, 0.0003018000000000, 0.0000735200000000 ] - [ -0.0003771900000000, 0.0003016800000000, -0.0000587900000000 ] - [ -0.0004467600000000, 0.0003217000000000, -0.0000037800000000 ] - [ -0.0002896100000000, -0.0016963200000000, -0.0006650800000000 ] - [ -0.0004393500000000, -0.0004373100000000, -0.0002944700000000 ] - [ 0.0004705700000000, -0.0003313700000000, 0.0005061500000000 ] - [ -0.0004512200000000, -0.0005675400000000, 0.0003007000000000 ] - [ 0.0007937200000000, 0.0003316300000000, 0.0009784200000000 ] - [ -0.0003569300000000, 0.0005114700000000, 0.0003763300000000 ] - [ 0.0000613500000000, 0.0004606500000000, -0.0002883700000000 ] - [ -0.0001409000000000, 0.0005290700000000, -0.0004092600000000 ] - [ -0.0000331000000000, 0.0011472200000000, 0.0002189000000000 ] - [ -0.0002521000000000, 0.0008974600000000, -0.0003662900000000 ] - [ 0.0002326000000000, -0.0008099100000000, -0.0000355200000000 ] - [ -0.0000826100000000, -0.0009669600000000, -0.0000171200000000 ] - [ 0.0000264300000000, -0.0002799400000000, 0.0000560600000000 ] - [ 0.0000261600000000, -0.0004532000000000, 0.0001290000000000 ] - [ -0.0001865100000000, -0.0001594000000000, 0.0001140600000000 ] - [ -0.0005129100000000, -0.0000183800000000, -0.0002327300000000 ] - [ -0.0006634200000000, 0.0004851000000000, -0.0017401600000000 ] - [ -0.0005708000000000, -0.0000535900000000, -0.0000508700000000 ] - [ 0.0003270600000000, -0.0000028800000000, 0.0000955200000000 ] - [ 0.0003273200000000, 0.0001110100000000, 0.0000861700000000 ] - [ 0.0010277000000000, -0.0028479000000000, -0.0003351700000000 ] - [ -0.0006705300000000, -0.0003345800000000, -0.0001583700000000 ] - [ 0.0006716000000000, -0.0001427300000000, 0.0002262000000000 ] - [ 0.0001393700000000, -0.0005668300000000, 0.0002128200000000 ] - [ 0.0005463300000000, 0.0022839400000000, 0.0019826200000000 ] - [ 0.0001649900000000, 0.0000736800000000, -0.0004273900000000 ] - [ -0.0002171800000000, 0.0002246700000000, 0.0003866600000000 ] - [ -0.0005931700000000, 0.0003408500000000, -0.0002446000000000 ] - [ -0.0077631500000000, -0.0074607600000000, 0.0033732700000000 ] - [ -0.0006344500000000, -0.0004264800000000, -0.0003472200000000 ] - [ -0.0000100200000000, 0.0002303400000000, -0.0009617600000000 ] - [ -0.0013055100000000, -0.0008024000000000, 0.0008577700000000 ] - [ -0.0005006900000000, 0.0010187600000000, 0.0010399400000000 ] - [ -0.0001042900000000, 0.0003920700000000, 0.0002179000000000 ] - [ 0.0003359200000000, 0.0005470300000000, -0.0003282800000000 ] - [ -0.0002782100000000, 0.0004422700000000, -0.0003665700000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003239700000000, 0.0054542900000000, 0.0067906200000000 ] - [ -0.0000586100000000, 0.0002528600000000, -0.0000082400000000 ] - [ -0.0001557500000000, -0.0004561000000000, 0.0000920000000000 ] - [ 0.0000162700000000, -0.0002823500000000, -0.0000117500000000 ] - [ 0.0001020700000000, -0.0000794600000000, -0.0003051800000000 ] - [ -0.0000497900000000, -0.0000115100000000, -0.0000276200000000 ] - [ -0.0000156400000000, 0.0000345900000000, 0.0000212500000000 ] - [ -0.0000040700000000, 0.0000152900000000, 0.0000098600000000 ] - [ 0.0011401700000000, -0.0010346700000000, 0.0000619300000000 ] - [ 0.0000108200000000, -0.0001341400000000, 0.0000302300000000 ] - [ -0.0005591900000000, -0.0004948900000000, 0.0005023900000000 ] - [ -0.0001510800000000, -0.0001806600000000, -0.0000875000000000 ] - [ 0.0003259900000000, 0.0034115100000000, 0.0034374300000000 ] - [ -0.0001765200000000, 0.0001623300000000, -0.0000594200000000 ] - [ 0.0000268400000000, 0.0003503000000000, 0.0000912000000000 ] - [ 0.0001410000000000, 0.0001870300000000, 0.0000921000000000 ] - [ 0.0001684500000000, -0.0007383700000000, -0.0001161800000000 ] - [ -0.0002719200000000, -0.0001435800000000, 0.0000114900000000 ] - [ 0.0001826000000000, -0.0016340900000000, 0.0004374300000000 ] - [ 0.0000604900000000, -0.0001089900000000, -0.0000063800000000 ] - [ 0.0001791500000000, 0.0002651600000000, 0.0002712000000000 ] - [ 0.0002599700000000, 0.0001425200000000, 0.0000172500000000 ] - [ -0.0004446700000000, 0.0003940700000000, 0.0002473900000000 ] - [ -0.0001337100000000, 0.0001249700000000, -0.0000752200000000 ] - [ -0.0002904500000000, -0.0002295000000000, 0.0002035100000000 ] - [ 0.0001165500000000, 0.0000357100000000, -0.0001014300000000 ] - [ -0.0000348700000000, -0.0000395900000000, -0.0000534700000000 ] - [ 0.0000392900000000, -0.0001530200000000, 0.0000604500000000 ] - [ -0.0007807800000000, 0.0002837700000000, -0.0004363800000000 ] - [ 0.0000418700000000, -0.0000796400000000, 0.0001292400000000 ] - [ -0.0000207700000000, -0.0000022800000000, 0.0000838200000000 ] - [ 0.0002124300000000, -0.0000043300000000, -0.0000055500000000 ] - [ 0.0011668100000000, 0.0010249600000000, 0.0003590800000000 ] - [ -0.0002017900000000, 0.0000556200000000, 0.0000172200000000 ] - [ -0.0001217600000000, 0.0000202400000000, -0.0002201300000000 ] - [ -0.0001192400000000, -0.0000325900000000, 0.0000202400000000 ] - [ -0.0001615000000000, -0.0001785900000000, 0.0002693900000000 ] - [ 0.0001584400000000, -0.0000596000000000, -0.0001668900000000 ] - [ 0.0000697400000000, 0.0000442400000000, 0.0001347300000000 ] - [ 0.0001312100000000, 0.0000842200000000, 0.0000238400000000 ] - [ -0.0001101300000000, 0.0003029900000000, 0.0002253300000000 ] - [ -0.0001919300000000, 0.0000060800000000, -0.0000745400000000 ] - [ -0.0026687300000000, 0.0015762100000000, -0.0007136100000000 ] - [ -0.0001409800000000, 0.0001322400000000, -0.0000859900000000 ] - [ 0.0002098600000000, -0.0000978900000000, 0.0001557700000000 ] - [ 0.0002542400000000, -0.0000067100000000, 0.0000240700000000 ] - [ -0.0002541700000000, -0.0007205300000000, -0.0008655700000000 ] - [ -0.0002305500000000, 0.0000301400000000, 0.0000280800000000 ] - [ -0.0000910800000000, -0.0006209800000000, -0.0000343700000000 ] - [ 0.0005182700000000, -0.0006369600000000, 0.0009410000000000 ] - [ -0.0003999900000000, 0.0001165700000000, -0.0008855700000000 ] - [ -0.0009067800000000, -0.0003221500000000, -0.0012967800000000 ] - [ 0.0004273900000000, 0.0000441600000000, 0.0009641700000000 ] - [ 0.0008495200000000, 0.0001817300000000, 0.0011174500000000 ] - [ 0.0005529300000000, 0.0006808300000000, -0.0001751400000000 ] - [ -0.0006761500000000, 0.0000765000000000, -0.0006417400000000 ] - [ 0.0352093900000000, 0.0687575500000000, -0.0159575000000000 ] - [ 0.0005159800000000, 0.0000287300000000, 0.0007795700000000 ] - [ 0.0008297000000000, 0.0028415400000000, 0.0016192600000000 ] - [ -0.0012200800000000, -0.0002062300000000, -0.0008491700000000 ] - [ 0.0006253400000000, -0.0001454600000000, 0.0008805100000000 ] - [ 0.0007103800000000, -0.0000570900000000, 0.0007455900000000 ] - [ -0.0009866000000000, -0.0005248400000000, -0.0009352200000000 ] - [ -0.0007379600000000, -0.0000803400000000, -0.0008325200000000 ] - [ 0.0009821500000000, 0.0063135100000000, -0.0047049500000000 ] - [ 0.0001402100000000, 0.0010115100000000, 0.0000866600000000 ] - [ 0.0000005400000000, -0.0008896600000000, 0.0000275500000000 ] - [ 0.0000340600000000, -0.0009878600000000, 0.0000418300000000 ] - [ -0.0406056700000000, -0.0968111100000000, 0.0107515300000000 ] - [ 0.0003991900000000, -0.0000619000000000, 0.0001387800000000 ] - [ -0.0002396300000000, -0.0015302300000000, 0.0002380500000000 ] - [ -0.0000970600000000, -0.0001811300000000, -0.0001686500000000 ] - [ -0.0005018600000000, 0.0004539400000000, -0.0000685600000000 ] - [ -0.0002489600000000, 0.0001232000000000, -0.0001076800000000 ] - [ 0.0003804000000000, 0.0001485500000000, 0.0000621200000000 ] - [ 0.0003102700000000, 0.0001194700000000, 0.0001462000000000 ] - [ 0.0013469200000000, 0.0010728700000000, -0.0000802000000000 ] - [ -0.0004986800000000, -0.0002431500000000, 0.0000458900000000 ] - [ 0.0004421200000000, -0.0003073100000000, -0.0000496100000000 ] - [ 0.0004677800000000, -0.0003912600000000, 0.0002845000000000 ] - [ -0.0006561700000000, 0.0023187800000000, -0.0013953700000000 ] - [ 0.0006087800000000, 0.0003300300000000, -0.0000987000000000 ] - [ -0.0004050200000000, 0.0003407200000000, -0.0001134100000000 ] - [ -0.0004388400000000, 0.0003890500000000, -0.0002818200000000 ] - [ 0.0007353700000000, 0.0014491100000000, -0.0000342200000000 ] - [ 0.0002107500000000, -0.0003476200000000, -0.0004197900000000 ] - [ -0.0000804600000000, 0.0002943100000000, 0.0007624200000000 ] - [ 0.0001621700000000, -0.0004053800000000, 0.0004482400000000 ] - [ -0.0002370700000000, 0.0005587400000000, -0.0008948200000000 ] - [ 0.0000371100000000, 0.0004513900000000, 0.0003121600000000 ] - [ 0.0001368400000000, 0.0005010200000000, -0.0004714800000000 ] - [ -0.0001103400000000, 0.0004425200000000, -0.0004209100000000 ] - [ -0.0001870800000000, 0.0011053000000000, 0.0000936000000000 ] - [ 0.0002423200000000, 0.0011259800000000, 0.0004075800000000 ] - [ -0.0003247200000000, -0.0012352000000000, -0.0002015000000000 ] - [ 0.0000338900000000, -0.0010134100000000, -0.0000834300000000 ] - [ 0.0007362000000000, 0.0005935100000000, 0.0000904100000000 ] - [ 0.0005611200000000, 0.0005921200000000, 0.0000904800000000 ] - [ -0.0004412100000000, 0.0001554400000000, -0.0001320900000000 ] - [ -0.0003009700000000, 0.0001543200000000, 0.0000642600000000 ] - [ -0.0007626800000000, -0.0006693200000000, -0.0002048000000000 ] - [ -0.0002281900000000, -0.0000902100000000, -0.0001991500000000 ] - [ 0.0003925500000000, -0.0001285000000000, 0.0000326400000000 ] - [ 0.0002794900000000, -0.0001290000000000, -0.0000755300000000 ] - [ 0.0027704300000000, 0.0076851300000000, 0.0017005800000000 ] - [ -0.0003222600000000, -0.0002632300000000, -0.0000388600000000 ] - [ -0.0002012600000000, -0.0006618700000000, -0.0012684200000000 ] - [ 0.0005063200000000, -0.0001844800000000, -0.0000289200000000 ] - [ -0.0001676400000000, 0.0008173500000000, 0.0007842100000000 ] - [ 0.0004881200000000, 0.0003482800000000, 0.0002388200000000 ] - [ -0.0003204700000000, 0.0002823600000000, -0.0001980400000000 ] - [ -0.0004170700000000, 0.0003130100000000, -0.0000374200000000 ] - [ 0.0028884200000000, -0.0007777600000000, -0.0013699000000000 ] - [ 0.0001058800000000, -0.0005090400000000, -0.0003226400000000 ] - [ -0.0007281300000000, -0.0012710400000000, 0.0003392000000000 ] - [ 0.0006286700000000, -0.0003604800000000, 0.0001255400000000 ] - [ -0.0001827400000000, 0.0007272200000000, 0.0004580700000000 ] - [ 0.0001791500000000, 0.0005647400000000, 0.0005182200000000 ] - [ 0.0000478900000000, 0.0005360900000000, -0.0003101600000000 ] - [ -0.0001128500000000, 0.0005087600000000, -0.0003754800000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003186400000000, -0.0048943600000000, -0.0065718300000000 ] - [ 0.0000590500000000, 0.0001995500000000, 0.0000078700000000 ] - [ 0.0001557400000000, 0.0000038200000000, -0.0000921000000000 ] - [ -0.0000161300000000, -0.0001694800000000, 0.0000120000000000 ] - [ -0.0000714700000000, 0.0001399400000000, 0.0002569700000000 ] - [ 0.0000499800000000, 0.0000119200000000, 0.0000276800000000 ] - [ 0.0000153300000000, -0.0000334900000000, -0.0000219500000000 ] - [ 0.0000043000000000, -0.0000150100000000, -0.0000099600000000 ] - [ -0.0009195700000000, 0.0007769100000000, 0.0000604500000000 ] - [ 0.0002146900000000, -0.0001223900000000, 0.0000885300000000 ] - [ 0.0003375800000000, 0.0002407300000000, -0.0006241900000000 ] - [ -0.0000726800000000, -0.0000752200000000, -0.0000291300000000 ] - [ -0.0005593100000000, -0.0031563900000000, -0.0036141700000000 ] - [ -0.0000474100000000, 0.0000945200000000, -0.0000582100000000 ] - [ 0.0001992200000000, -0.0000983500000000, 0.0000301600000000 ] - [ 0.0000824400000000, 0.0000691500000000, 0.0000236000000000 ] - [ -0.0006142800000000, 0.0005609800000000, 0.0000581800000000 ] - [ -0.0001792200000000, -0.0000327800000000, -0.0000641700000000 ] - [ 0.0002608400000000, 0.0014545000000000, -0.0003850400000000 ] - [ 0.0003870300000000, -0.0000645500000000, 0.0000608700000000 ] - [ 0.0002675900000000, -0.0000851400000000, -0.0002169800000000 ] - [ 0.0001933900000000, 0.0000323800000000, 0.0000336200000000 ] - [ 0.0000007600000000, -0.0002166200000000, -0.0003013400000000 ] - [ -0.0003179600000000, 0.0000466500000000, 0.0000235900000000 ] - [ 0.0002896600000000, 0.0006790700000000, -0.0002028300000000 ] - [ -0.0001162200000000, 0.0004145400000000, 0.0001008100000000 ] - [ 0.0000347700000000, -0.0004136400000000, 0.0000532800000000 ] - [ -0.0000387100000000, -0.0002985800000000, -0.0000606700000000 ] - [ 0.0007845800000000, -0.0002884000000000, 0.0004344000000000 ] - [ -0.0000391400000000, 0.0000794100000000, -0.0001282600000000 ] - [ 0.0000207100000000, 0.0000020500000000, -0.0000835900000000 ] - [ -0.0002126500000000, 0.0000032100000000, 0.0000071800000000 ] - [ -0.0009620600000000, -0.0012716300000000, -0.0002392400000000 ] - [ 0.0004243900000000, -0.0003118200000000, 0.0000985100000000 ] - [ -0.0001036200000000, -0.0002700700000000, 0.0000981500000000 ] - [ -0.0001037200000000, -0.0002223800000000, -0.0001364700000000 ] - [ -0.0000630300000000, 0.0004346200000000, -0.0003854400000000 ] - [ -0.0003811200000000, 0.0003150600000000, 0.0000465900000000 ] - [ 0.0001542600000000, 0.0002111000000000, -0.0000178100000000 ] - [ 0.0000935000000000, 0.0001685400000000, 0.0000954500000000 ] - [ -0.0003345800000000, -0.0004822500000000, -0.0002805000000000 ] - [ -0.0002578200000000, -0.0001833900000000, 0.0000208700000000 ] - [ 0.0030994500000000, -0.0017240800000000, 0.0007683400000000 ] - [ 0.0005857200000000, -0.0003080600000000, 0.0001422900000000 ] - [ 0.0002332200000000, 0.0002772300000000, -0.0001022100000000 ] - [ 0.0001970000000000, 0.0001841400000000, 0.0000291700000000 ] - [ -0.0001930100000000, 0.0008961700000000, 0.0008201700000000 ] - [ -0.0002155500000000, 0.0001442200000000, -0.0000831600000000 ] - [ 0.0013637400000000, 0.0006325800000000, 0.0016960800000000 ] - [ 0.0007601300000000, 0.0006557400000000, 0.0007248800000000 ] - [ -0.0008740100000000, -0.0000988900000000, -0.0007805700000000 ] - [ -0.0003714900000000, 0.0003385400000000, -0.0003684500000000 ] - [ 0.0008507600000000, -0.0000598600000000, 0.0006995500000000 ] - [ 0.0004301500000000, -0.0001971200000000, 0.0005467000000000 ] - [ -0.0018265500000000, -0.0006836000000000, -0.0014813600000000 ] - [ -0.0006004600000000, -0.0000916900000000, -0.0010212600000000 ] - [ -0.0358136600000000, -0.0713143400000000, 0.0184962500000000 ] - [ 0.0007630900000000, -0.0000119300000000, 0.0008833900000000 ] - [ -0.0021219500000000, -0.0028449800000000, -0.0032877100000000 ] - [ -0.0000595600000000, 0.0002219700000000, -0.0008141700000000 ] - [ 0.0006503400000000, 0.0001256200000000, 0.0007817400000000 ] - [ 0.0005687200000000, 0.0000400400000000, 0.0009192900000000 ] - [ -0.0002985700000000, 0.0004932900000000, -0.0007426900000000 ] - [ -0.0005360300000000, 0.0000617000000000, -0.0008334400000000 ] - [ -0.0009910900000000, -0.0044010100000000, 0.0047893100000000 ] - [ -0.0001422300000000, 0.0009769400000000, -0.0000811800000000 ] - [ 0.0000031300000000, -0.0010957700000000, -0.0000307800000000 ] - [ -0.0000334200000000, -0.0009993500000000, -0.0000485100000000 ] - [ 0.0431922800000000, 0.0992785300000000, -0.0115413800000000 ] - [ 0.0002337600000000, -0.0000096000000000, 0.0000747600000000 ] - [ -0.0003935800000000, 0.0014634100000000, -0.0004592200000000 ] - [ -0.0005359400000000, 0.0001098100000000, -0.0000446400000000 ] - [ -0.0001266700000000, -0.0003765700000000, -0.0001451100000000 ] - [ -0.0003852900000000, -0.0000519100000000, -0.0001055200000000 ] - [ 0.0002534400000000, -0.0000761000000000, 0.0001517400000000 ] - [ 0.0003226400000000, -0.0000478300000000, 0.0000666800000000 ] - [ -0.0021329200000000, -0.0016940400000000, -0.0000440200000000 ] - [ -0.0003082600000000, -0.0003809200000000, -0.0001681300000000 ] - [ 0.0003646200000000, -0.0003169800000000, 0.0001721200000000 ] - [ 0.0003392000000000, -0.0002324100000000, -0.0001623300000000 ] - [ 0.0014546400000000, -0.0016884800000000, 0.0015006800000000 ] - [ 0.0001987100000000, 0.0002935800000000, 0.0002191800000000 ] - [ -0.0004017800000000, 0.0002822700000000, -0.0000076400000000 ] - [ -0.0003683700000000, 0.0002346300000000, 0.0001591700000000 ] - [ -0.0007180500000000, -0.0024197100000000, -0.0006839300000000 ] - [ -0.0001994600000000, -0.0006316700000000, -0.0002987700000000 ] - [ 0.0000652600000000, -0.0012720300000000, -0.0000403000000000 ] - [ -0.0001746200000000, -0.0005732900000000, 0.0002708900000000 ] - [ 0.0002257900000000, 0.0004140000000000, 0.0016083900000000 ] - [ -0.0000503000000000, 0.0005274400000000, 0.0004061300000000 ] - [ -0.0001243100000000, 0.0004775600000000, -0.0002477900000000 ] - [ 0.0001221600000000, 0.0005358100000000, -0.0002976500000000 ] - [ 0.0001838000000000, 0.0008826900000000, -0.0000875500000000 ] - [ -0.0002430900000000, 0.0008621900000000, -0.0004008700000000 ] - [ 0.0003261100000000, -0.0007546700000000, 0.0001956000000000 ] - [ -0.0000322700000000, -0.0009744200000000, 0.0000773100000000 ] - [ -0.0001012800000000, -0.0006619200000000, 0.0001217100000000 ] - [ 0.0000714000000000, -0.0006630800000000, 0.0001225200000000 ] - [ -0.0001933100000000, -0.0002255300000000, -0.0000805700000000 ] - [ -0.0003321800000000, -0.0002247800000000, -0.0002766500000000 ] - [ 0.0001370400000000, 0.0007345400000000, 0.0000007500000000 ] - [ -0.0004056600000000, 0.0001598600000000, -0.0000144400000000 ] - [ 0.0002407800000000, 0.0001992300000000, 0.0001798500000000 ] - [ 0.0003537800000000, 0.0001988300000000, 0.0002886800000000 ] - [ -0.0036363000000000, -0.0084420900000000, -0.0018688100000000 ] - [ -0.0004847400000000, -0.0003597000000000, -0.0000828600000000 ] - [ 0.0010130500000000, 0.0000424300000000, 0.0013969300000000 ] - [ 0.0003004900000000, -0.0004382700000000, 0.0001502200000000 ] - [ 0.0009798400000000, -0.0001796900000000, -0.0006536800000000 ] - [ 0.0003184900000000, 0.0002764400000000, -0.0001163900000000 ] - [ -0.0004855500000000, 0.0003413800000000, 0.0000777400000000 ] - [ -0.0003903100000000, 0.0003106200000000, -0.0000849000000000 ] - [ -0.0028839900000000, -0.0001767500000000, 0.0006570500000000 ] - [ -0.0000951300000000, -0.0004698500000000, -0.0003957600000000 ] - [ 0.0007157800000000, 0.0002985900000000, 0.0003700900000000 ] - [ -0.0006387600000000, -0.0006177400000000, 0.0005920800000000 ] - [ 0.0001671300000000, 0.0002567100000000, 0.0002660200000000 ] - [ -0.0001949800000000, 0.0004154000000000, 0.0001991100000000 ] - [ -0.0000337400000000, 0.0004437100000000, -0.0004095800000000 ] - [ 0.0001250000000000, 0.0004701300000000, -0.0003434600000000 ]- atom: 69 displacement: [ -0.0025106786449309, 0.0000000000000000, 0.0096796948682222 ] forces: - [ -0.0011868800000000, 0.0080743200000000, 0.0117788600000000 ] - [ 0.0000450500000000, 0.0002067700000000, 0.0000222500000000 ] - [ 0.0002123000000000, -0.0001133100000000, -0.0002242200000000 ] - [ -0.0000485500000000, -0.0001884300000000, 0.0000004300000000 ] - [ 0.0000015100000000, -0.0010283200000000, 0.0005395400000000 ] - [ 0.0000513000000000, -0.0000075200000000, 0.0000507800000000 ] - [ 0.0000673300000000, -0.0002303300000000, -0.0003071500000000 ] - [ -0.0000402900000000, -0.0000133000000000, -0.0000759700000000 ] - [ 0.0000900800000000, -0.0002350100000000, 0.0005564500000000 ] - [ 0.0001805400000000, -0.0001143500000000, 0.0001253800000000 ] - [ 0.0002103900000000, -0.0000126400000000, -0.0005656200000000 ] - [ -0.0001054500000000, -0.0001061800000000, -0.0000694200000000 ] - [ -0.0002058500000000, 0.0028430000000000, 0.0059156100000000 ] - [ -0.0000601600000000, 0.0001163600000000, -0.0000256800000000 ] - [ 0.0002554600000000, 0.0001966500000000, -0.0004988100000000 ] - [ 0.0000633500000000, 0.0000661000000000, -0.0000425900000000 ] - [ -0.0006046600000000, 0.0003640000000000, -0.0000322800000000 ] - [ -0.0001377800000000, -0.0000334900000000, -0.0000687300000000 ] - [ 0.0001189700000000, -0.0000032900000000, 0.0008228700000000 ] - [ 0.0003307000000000, -0.0000758500000000, 0.0000794000000000 ] - [ 0.0002921700000000, 0.0000012900000000, -0.0003837500000000 ] - [ 0.0001353300000000, 0.0000606100000000, -0.0000188700000000 ] - [ 0.0001201100000000, 0.0002214600000000, -0.0002937100000000 ] - [ -0.0005712000000000, 0.0000960900000000, 0.0000708700000000 ] - [ 0.0003100400000000, 0.0008030600000000, -0.0003126000000000 ] - [ -0.0001443700000000, 0.0004057900000000, 0.0002020100000000 ] - [ -0.0000269500000000, -0.0004406600000000, -0.0002432600000000 ] - [ 0.0000911400000000, -0.0001219900000000, -0.0001579800000000 ] - [ -0.0003978000000000, 0.0001346700000000, 0.0007135800000000 ] - [ 0.0003014500000000, 0.0000308300000000, 0.0001699400000000 ] - [ 0.0000164100000000, -0.0000218600000000, -0.0001970600000000 ] - [ -0.0002102600000000, 0.0000632000000000, -0.0001849600000000 ] - [ -0.0007979600000000, -0.0002456600000000, 0.0011902500000000 ] - [ 0.0002379000000000, -0.0001847600000000, 0.0001215800000000 ] - [ -0.0004238500000000, -0.0003750400000000, -0.0001738400000000 ] - [ -0.0000193200000000, -0.0001881900000000, -0.0002160500000000 ] - [ 0.0000164300000000, 0.0000844700000000, -0.0000740300000000 ] - [ -0.0003995700000000, 0.0001758100000000, 0.0000666600000000 ] - [ 0.0001733500000000, 0.0001425800000000, -0.0001898900000000 ] - [ 0.0000667000000000, 0.0001224600000000, 0.0000074100000000 ] - [ 0.0002842400000000, -0.0001256800000000, -0.0006806400000000 ] - [ -0.0003533900000000, -0.0001493100000000, -0.0000065900000000 ] - [ 0.0001518000000000, -0.0002464400000000, 0.0004164600000000 ] - [ 0.0007284200000000, -0.0003465400000000, 0.0002043300000000 ] - [ 0.0002530200000000, 0.0001356100000000, -0.0003407400000000 ] - [ 0.0001638200000000, 0.0001628300000000, -0.0000822800000000 ] - [ -0.0002377300000000, 0.0002211200000000, -0.0003226400000000 ] - [ -0.0001203100000000, 0.0000753600000000, -0.0000253100000000 ] - [ 0.0007049300000000, 0.0000910500000000, 0.0013258600000000 ] - [ 0.0009616200000000, -0.0000782700000000, 0.0010884900000000 ] - [ -0.0001969700000000, 0.0000587100000000, -0.0010654500000000 ] - [ -0.0005829000000000, 0.0002013100000000, -0.0006206600000000 ] - [ 0.0009056300000000, -0.0000893600000000, 0.0004538500000000 ] - [ 0.0004284300000000, -0.0001319100000000, 0.0003506900000000 ] - [ -0.0011724200000000, 0.0007860700000000, -0.0015311700000000 ] - [ -0.0006228500000000, 0.0001304000000000, -0.0009605800000000 ] - [ -0.0177413400000000, -0.0256850200000000, 0.0199039500000000 ] - [ 0.0006929700000000, 0.0000528900000000, 0.0009251800000000 ] - [ -0.0020864900000000, 0.0005351400000000, -0.0021483900000000 ] - [ 0.0000413900000000, 0.0002786400000000, -0.0008520900000000 ] - [ 0.0005410400000000, -0.0000814700000000, 0.0001380900000000 ] - [ 0.0006903300000000, 0.0001042700000000, 0.0007418900000000 ] - [ -0.0012405300000000, -0.0007029200000000, -0.0021302000000000 ] - [ -0.0009952100000000, 0.0002185500000000, -0.0006316300000000 ] - [ -0.0002228400000000, -0.0043392300000000, 0.0017420500000000 ] - [ -0.0001491500000000, 0.0009635200000000, -0.0000897900000000 ] - [ 0.0001257000000000, -0.0008883800000000, 0.0004579900000000 ] - [ 0.0000595000000000, -0.0010644800000000, 0.0000123000000000 ] - [ 0.0249357300000000, 0.0213349200000000, -0.0416549700000000 ] - [ 0.0002693400000000, -0.0000270400000000, 0.0000459100000000 ] - [ 0.0000861700000000, -0.0003553500000000, 0.0019547300000000 ] - [ -0.0005540100000000, 0.0000774700000000, -0.0000215800000000 ] - [ -0.0002802300000000, 0.0001216100000000, 0.0000609000000000 ] - [ -0.0002594700000000, 0.0000190800000000, -0.0001657800000000 ] - [ 0.0002198200000000, 0.0000966000000000, 0.0004316900000000 ] - [ 0.0003149800000000, -0.0000026300000000, 0.0001555900000000 ] - [ -0.0007953400000000, -0.0008855300000000, -0.0003648000000000 ] - [ -0.0004513200000000, -0.0003711000000000, -0.0003863000000000 ] - [ 0.0002174600000000, -0.0003259500000000, 0.0003574800000000 ] - [ 0.0004201600000000, -0.0002737300000000, -0.0000079500000000 ] - [ 0.0008827700000000, -0.0003602500000000, 0.0004534000000000 ] - [ 0.0003192500000000, 0.0003113900000000, 0.0001014600000000 ] - [ -0.0003956800000000, 0.0003168300000000, 0.0002670700000000 ] - [ -0.0003798600000000, 0.0002291700000000, 0.0002698900000000 ] - [ -0.0001610600000000, -0.0013018100000000, -0.0010896000000000 ] - [ -0.0000722500000000, -0.0004437300000000, -0.0004770500000000 ] - [ -0.0004439300000000, -0.0004223800000000, 0.0005719700000000 ] - [ -0.0000018100000000, -0.0005148900000000, 0.0003096700000000 ] - [ 0.0000383400000000, -0.0001218600000000, 0.0016309100000000 ] - [ -0.0000705500000000, 0.0004787900000000, 0.0003934900000000 ] - [ -0.0002378500000000, 0.0004971300000000, 0.0000184500000000 ] - [ 0.0001729500000000, 0.0004960200000000, -0.0001660300000000 ] - [ -0.0002101400000000, 0.0010510300000000, -0.0001173500000000 ] - [ -0.0000947900000000, 0.0010208100000000, -0.0002310200000000 ] - [ 0.0002678800000000, -0.0010922000000000, 0.0003222000000000 ] - [ -0.0000037100000000, -0.0009467000000000, 0.0001345700000000 ] - [ 0.0002241000000000, -0.0001138300000000, -0.0000683100000000 ] - [ 0.0002954700000000, -0.0001567000000000, -0.0000503000000000 ] - [ -0.0005002500000000, -0.0000434800000000, 0.0000414200000000 ] - [ -0.0002459700000000, -0.0001981300000000, -0.0002030700000000 ] - [ 0.0011656400000000, 0.0000501200000000, 0.0009467600000000 ] - [ -0.0004373200000000, -0.0000743900000000, -0.0000356800000000 ] - [ 0.0003425100000000, 0.0002039300000000, 0.0004219400000000 ] - [ 0.0003321800000000, 0.0001273900000000, 0.0004192100000000 ] - [ 0.0014796100000000, 0.0035750700000000, -0.0017024600000000 ] - [ -0.0004653500000000, -0.0003855700000000, -0.0001962400000000 ] - [ 0.0006884800000000, -0.0004987600000000, 0.0007588800000000 ] - [ 0.0002753600000000, -0.0004338300000000, 0.0002127100000000 ] - [ -0.0000935400000000, 0.0019792700000000, 0.0014761800000000 ] - [ 0.0004422300000000, 0.0002177100000000, -0.0002935300000000 ] - [ -0.0004830700000000, 0.0001112200000000, 0.0005699400000000 ] - [ -0.0003711800000000, 0.0002337600000000, 0.0000761300000000 ] - [ -0.0052127600000000, -0.0044408200000000, -0.0012889000000000 ] - [ -0.0000574500000000, -0.0005203500000000, -0.0005069600000000 ] - [ 0.0009534700000000, -0.0005215400000000, 0.0004855500000000 ] - [ -0.0006777900000000, -0.0005911700000000, 0.0006838200000000 ] - [ -0.0006273300000000, 0.0009252600000000, 0.0010789500000000 ] - [ 0.0002767500000000, 0.0004767200000000, 0.0003264700000000 ] - [ -0.0000470000000000, 0.0004734000000000, -0.0000564800000000 ] - [ -0.0000074500000000, 0.0004432200000000, -0.0002433000000000 ]- atom: 69 displacement: [ 0.0025106786449309, 0.0000000000000000, -0.0096796948682222 ] forces: - [ 0.0012017500000000, -0.0073380900000000, -0.0115319400000000 ] - [ -0.0000451300000000, 0.0002445700000000, -0.0000229900000000 ] - [ -0.0002128000000000, -0.0003385000000000, 0.0002251600000000 ] - [ 0.0000484100000000, -0.0002634400000000, -0.0000001100000000 ] - [ 0.0000004600000000, 0.0010517700000000, -0.0005227100000000 ] - [ -0.0000517900000000, 0.0000076500000000, -0.0000511200000000 ] - [ -0.0000670300000000, 0.0002302100000000, 0.0003083700000000 ] - [ 0.0000402600000000, 0.0000135000000000, 0.0000762000000000 ] - [ 0.0001369300000000, -0.0000253000000000, -0.0004433000000000 ] - [ 0.0000405400000000, -0.0001487900000000, -0.0000171400000000 ] - [ -0.0004342400000000, -0.0002450300000000, 0.0004539400000000 ] - [ -0.0001169700000000, -0.0001538500000000, -0.0000410200000000 ] - [ -0.0000273500000000, -0.0027373100000000, -0.0063190700000000 ] - [ -0.0001612100000000, 0.0001472200000000, -0.0000826700000000 ] - [ -0.0000316200000000, 0.0000607700000000, 0.0006150800000000 ] - [ 0.0001578800000000, 0.0001949500000000, 0.0001519600000000 ] - [ 0.0001581900000000, -0.0005433200000000, -0.0000260600000000 ] - [ -0.0003141900000000, -0.0001404500000000, 0.0000169200000000 ] - [ 0.0003248300000000, -0.0001758800000000, -0.0007655200000000 ] - [ 0.0001271900000000, -0.0000927000000000, -0.0000297100000000 ] - [ 0.0001509600000000, 0.0001784000000000, 0.0004406300000000 ] - [ 0.0003169400000000, 0.0001151800000000, 0.0000720600000000 ] - [ -0.0005635800000000, -0.0000452400000000, 0.0002392500000000 ] - [ 0.0001259000000000, 0.0000775100000000, -0.0001255800000000 ] - [ -0.0003124200000000, -0.0003525100000000, 0.0003123500000000 ] - [ 0.0001449900000000, 0.0000441200000000, -0.0002029300000000 ] - [ 0.0000266000000000, -0.0000108400000000, 0.0002435000000000 ] - [ -0.0000916000000000, -0.0003304500000000, 0.0001587700000000 ] - [ 0.0003940000000000, -0.0001335200000000, -0.0007150800000000 ] - [ -0.0003021400000000, -0.0000310700000000, -0.0001706100000000 ] - [ -0.0000164900000000, 0.0000220900000000, 0.0001977200000000 ] - [ 0.0002111500000000, -0.0000631700000000, 0.0001857100000000 ] - [ 0.0010324200000000, -0.0000168300000000, -0.0010880100000000 ] - [ -0.0000184500000000, -0.0000782500000000, -0.0000143400000000 ] - [ 0.0002005600000000, 0.0001184400000000, 0.0000601200000000 ] - [ -0.0002019600000000, -0.0000727400000000, 0.0001081100000000 ] - [ -0.0002377900000000, 0.0001784100000000, -0.0000334200000000 ] - [ 0.0001793000000000, 0.0000868300000000, -0.0001766700000000 ] - [ 0.0000484200000000, 0.0001182600000000, 0.0003004400000000 ] - [ 0.0001562300000000, 0.0001349100000000, 0.0001061100000000 ] - [ -0.0007249300000000, -0.0000528400000000, 0.0006252000000000 ] - [ -0.0000959300000000, -0.0000279700000000, -0.0000486200000000 ] - [ 0.0002533300000000, 0.0000852400000000, -0.0003721800000000 ] - [ -0.0002858100000000, 0.0001698200000000, -0.0001483600000000 ] - [ 0.0002023200000000, 0.0000341500000000, 0.0003924400000000 ] - [ 0.0002838000000000, 0.0000155000000000, 0.0001379800000000 ] - [ -0.0002066800000000, -0.0000483300000000, 0.0002636500000000 ] - [ -0.0003407200000000, 0.0000899600000000, -0.0000233300000000 ] - [ 0.0005744000000000, -0.0000772900000000, 0.0003282500000000 ] - [ 0.0003169400000000, 0.0000961100000000, 0.0005712500000000 ] - [ -0.0010860700000000, -0.0000409000000000, -0.0005939300000000 ] - [ -0.0006988900000000, -0.0001829100000000, -0.0010408600000000 ] - [ 0.0003744800000000, 0.0000701600000000, 0.0012082400000000 ] - [ 0.0008530800000000, 0.0001129800000000, 0.0013115000000000 ] - [ -0.0001053600000000, -0.0008025500000000, -0.0001266900000000 ] - [ -0.0006576200000000, -0.0001493800000000, -0.0006993900000000 ] - [ 0.0189099500000000, 0.0254194100000000, -0.0184156400000000 ] - [ 0.0005863700000000, -0.0000336100000000, 0.0007349700000000 ] - [ 0.0008084300000000, -0.0005106600000000, 0.0004947800000000 ] - [ -0.0013253200000000, -0.0002609800000000, -0.0008086900000000 ] - [ 0.0007402000000000, 0.0000630200000000, 0.0015246800000000 ] - [ 0.0005902600000000, -0.0001232800000000, 0.0009192000000000 ] - [ -0.0000329700000000, 0.0006843500000000, 0.0004739500000000 ] - [ -0.0002849800000000, -0.0002371500000000, -0.0010290500000000 ] - [ 0.0002313300000000, 0.0062875300000000, -0.0017376600000000 ] - [ 0.0001483000000000, 0.0010216900000000, 0.0000961100000000 ] - [ -0.0001248400000000, -0.0010962200000000, -0.0004650200000000 ] - [ -0.0000576800000000, -0.0009204500000000, -0.0000185000000000 ] - [ -0.0241686200000000, -0.0212551600000000, 0.0421124300000000 ] - [ 0.0003662400000000, -0.0000441300000000, 0.0001718600000000 ] - [ -0.0007196300000000, 0.0002842300000000, -0.0021569700000000 ] - [ -0.0000800900000000, -0.0001491400000000, -0.0001958300000000 ] - [ -0.0003574300000000, -0.0000501700000000, -0.0002780200000000 ] - [ -0.0003758600000000, 0.0000521800000000, -0.0000513200000000 ] - [ 0.0004156800000000, -0.0000251900000000, -0.0002157800000000 ] - [ 0.0003205200000000, 0.0000741900000000, 0.0000614200000000 ] - [ 0.0000029600000000, 0.0002683300000000, 0.0002455500000000 ] - [ -0.0003530700000000, -0.0002531900000000, 0.0002711000000000 ] - [ 0.0005881300000000, -0.0002977600000000, -0.0002425300000000 ] - [ 0.0003853200000000, -0.0003505900000000, 0.0001245500000000 ] - [ -0.0000861000000000, 0.0009946400000000, -0.0003418500000000 ] - [ 0.0004871600000000, 0.0003131600000000, 0.0000142300000000 ] - [ -0.0004095900000000, 0.0003080200000000, -0.0003843300000000 ] - [ -0.0004253800000000, 0.0003958900000000, -0.0003871700000000 ] - [ 0.0001750200000000, 0.0003241500000000, 0.0003858300000000 ] - [ 0.0000896000000000, -0.0005357900000000, -0.0002370300000000 ] - [ 0.0004297000000000, -0.0005569300000000, 0.0001407800000000 ] - [ -0.0000135100000000, -0.0004645600000000, 0.0004053300000000 ] - [ -0.0000531400000000, 0.0011063800000000, -0.0009244100000000 ] - [ 0.0000552300000000, 0.0005011000000000, 0.0003206400000000 ] - [ 0.0002536300000000, 0.0004827700000000, -0.0007337200000000 ] - [ -0.0001574300000000, 0.0004839100000000, -0.0005493900000000 ] - [ 0.0002097300000000, 0.0009333800000000, 0.0001231700000000 ] - [ 0.0000928600000000, 0.0009642600000000, 0.0002377600000000 ] - [ -0.0002664400000000, -0.0008935300000000, -0.0003279600000000 ] - [ 0.0000053000000000, -0.0010380500000000, -0.0001409700000000 ] - [ 0.0004101000000000, 0.0000436200000000, 0.0002867300000000 ] - [ 0.0003411600000000, 0.0000871800000000, 0.0002682000000000 ] - [ -0.0001340200000000, -0.0000275800000000, -0.0002591800000000 ] - [ -0.0003889800000000, 0.0001276200000000, -0.0000131600000000 ] - [ -0.0018114200000000, 0.0000194200000000, -0.0011680400000000 ] - [ -0.0001974700000000, 0.0001456400000000, -0.0001817700000000 ] - [ 0.0002936600000000, -0.0001330700000000, -0.0002054400000000 ] - [ 0.0003033800000000, -0.0000566700000000, -0.0002030100000000 ] - [ -0.0022771900000000, -0.0041820200000000, 0.0015918500000000 ] - [ -0.0003393400000000, -0.0002383700000000, 0.0000806800000000 ] - [ 0.0001139700000000, -0.0001249100000000, -0.0006486700000000 ] - [ 0.0005304800000000, -0.0001900600000000, -0.0000969500000000 ] - [ 0.0009040800000000, -0.0013673000000000, -0.0013682700000000 ] - [ 0.0003629000000000, 0.0004066200000000, 0.0004100800000000 ] - [ -0.0003220500000000, 0.0005134300000000, -0.0006880400000000 ] - [ -0.0004341100000000, 0.0003908600000000, -0.0001927800000000 ] - [ 0.0051923900000000, 0.0034472500000000, 0.0005540900000000 ] - [ 0.0000741800000000, -0.0004594200000000, -0.0002066400000000 ] - [ -0.0009710200000000, -0.0004586400000000, 0.0002280000000000 ] - [ 0.0006661400000000, -0.0003872100000000, 0.0000300400000000 ] - [ 0.0006151400000000, 0.0000517300000000, -0.0003694600000000 ] - [ -0.0002917700000000, 0.0005034400000000, 0.0003883700000000 ] - [ 0.0000626000000000, 0.0005063200000000, -0.0006586500000000 ] - [ 0.0000238600000000, 0.0005368000000000, -0.0004720400000000 ]- atom: 77 displacement: [ 0.0099999856976940, 0.0000000000000000, 0.0000169128919651 ] forces: - [ -0.0003321500000000, -0.0000558400000000, 0.0004618700000000 ] - [ -0.0001789900000000, 0.0002059700000000, -0.0000925400000000 ] - [ 0.0001619000000000, -0.0002074600000000, -0.0001623300000000 ] - [ -0.0001372200000000, -0.0002440300000000, 0.0000189000000000 ] - [ 0.0126472300000000, -0.0036996100000000, 0.0014136300000000 ] - [ -0.0003929600000000, 0.0000637000000000, -0.0001315500000000 ] - [ 0.0000876000000000, -0.0000198800000000, 0.0001557900000000 ] - [ -0.0002125300000000, -0.0000180700000000, -0.0000679000000000 ] - [ 0.0006862900000000, 0.0003112500000000, -0.0001797600000000 ] - [ -0.0000602300000000, -0.0001129000000000, 0.0000186200000000 ] - [ -0.0001445000000000, -0.0000927300000000, 0.0000793900000000 ] - [ -0.0001853400000000, -0.0001591200000000, -0.0001360300000000 ] - [ -0.0000459600000000, -0.0000611800000000, -0.0002976400000000 ] - [ -0.0001923000000000, 0.0001806100000000, -0.0000188400000000 ] - [ 0.0001912200000000, 0.0001860000000000, 0.0001374400000000 ] - [ 0.0000185000000000, 0.0001155800000000, 0.0000158300000000 ] - [ 0.0001921800000000, -0.0000062000000000, 0.0008200800000000 ] - [ -0.0004079700000000, -0.0000616400000000, -0.0000925800000000 ] - [ -0.0002329500000000, -0.0000182300000000, -0.0000247100000000 ] - [ -0.0000489300000000, -0.0002720600000000, -0.0001497400000000 ] - [ 0.0002767900000000, 0.0000399000000000, -0.0000890300000000 ] - [ 0.0002198300000000, 0.0002106000000000, -0.0000320200000000 ] - [ -0.0007312900000000, 0.0002229300000000, 0.0001811800000000 ] - [ -0.0004331200000000, 0.0000808600000000, -0.0000678600000000 ] - [ -0.0001586200000000, 0.0001614400000000, 0.0000342400000000 ] - [ 0.0002801300000000, 0.0001778700000000, -0.0003036800000000 ] - [ -0.0000785900000000, -0.0002971500000000, -0.0000664700000000 ] - [ 0.0000548900000000, -0.0001384400000000, 0.0000646300000000 ] - [ -0.0001935300000000, -0.0000658700000000, -0.0001228000000000 ] - [ 0.0000227700000000, -0.0000311200000000, 0.0002952900000000 ] - [ -0.0000799400000000, 0.0000260100000000, -0.0000178900000000 ] - [ 0.0001481300000000, -0.0000593100000000, 0.0000161400000000 ] - [ -0.0001743500000000, -0.0000344500000000, 0.0000068600000000 ] - [ 0.0076231600000000, -0.0019082400000000, 0.0024636400000000 ] - [ 0.0002674000000000, 0.0000228200000000, -0.0001243700000000 ] - [ -0.0002211400000000, -0.0001648200000000, -0.0000819900000000 ] - [ 0.0013653100000000, 0.0019977700000000, -0.0011359600000000 ] - [ -0.0003261100000000, 0.0001994100000000, -0.0001043400000000 ] - [ 0.0000731500000000, 0.0001529100000000, 0.0000480500000000 ] - [ 0.0001781900000000, 0.0000328900000000, 0.0000091100000000 ] - [ -0.0003133300000000, -0.0000667100000000, 0.0000882000000000 ] - [ -0.0002488100000000, 0.0000320300000000, -0.0001584000000000 ] - [ 0.0016374200000000, 0.0016369100000000, -0.0015489300000000 ] - [ -0.0000536500000000, -0.0000757600000000, -0.0000277000000000 ] - [ 0.0003395100000000, 0.0000070400000000, 0.0001080500000000 ] - [ 0.0001231000000000, 0.0001294600000000, -0.0000141500000000 ] - [ -0.0002933100000000, 0.0001277700000000, -0.0001843700000000 ] - [ -0.0002291600000000, -0.0002094700000000, 0.0001835000000000 ] - [ 0.0117739900000000, -0.0020186600000000, -0.0013547200000000 ] - [ 0.0001807500000000, 0.0000525900000000, 0.0007971400000000 ] - [ -0.0012308500000000, -0.0001451700000000, -0.0007813300000000 ] - [ -0.0022815200000000, -0.0013217300000000, -0.0012515400000000 ] - [ 0.0010422000000000, 0.0001663900000000, 0.0011651500000000 ] - [ 0.0002481900000000, -0.0001337400000000, 0.0006829200000000 ] - [ -0.0011043300000000, -0.0000429900000000, -0.0010763000000000 ] - [ -0.0006432200000000, 0.0012178400000000, 0.0003872300000000 ] - [ 0.0002787700000000, -0.0013810800000000, 0.0009708700000000 ] - [ 0.0000207000000000, 0.0002163800000000, 0.0009157900000000 ] - [ 0.0001321000000000, 0.0002055400000000, -0.0004349600000000 ] - [ -0.0010653900000000, -0.0001099700000000, -0.0010455200000000 ] - [ 0.0005886400000000, -0.0000367500000000, 0.0008092000000000 ] - [ 0.0006457600000000, -0.0000187700000000, 0.0007344600000000 ] - [ 0.0003238400000000, 0.0005757800000000, -0.0005784100000000 ] - [ -0.0009250200000000, -0.0001810500000000, -0.0008216800000000 ] - [ -0.0001444900000000, 0.0009341600000000, -0.0002634300000000 ] - [ 0.0003259900000000, 0.0009352800000000, 0.0002491800000000 ] - [ -0.0001784800000000, -0.0012311100000000, 0.0000862100000000 ] - [ 0.0001054500000000, -0.0009915100000000, 0.0000636700000000 ] - [ 0.0009522200000000, 0.0017002700000000, -0.0001392800000000 ] - [ 0.0006212500000000, -0.0001317800000000, 0.0001360000000000 ] - [ -0.0005148900000000, -0.0000751500000000, -0.0003507300000000 ] - [ -0.0000945100000000, -0.0001007600000000, -0.0000323600000000 ] - [ -0.0011602700000000, -0.0010252900000000, 0.0001742200000000 ] - [ -0.0000798800000000, 0.0002416900000000, -0.0001334200000000 ] - [ 0.0002920300000000, 0.0000381400000000, 0.0001093900000000 ] - [ 0.0003620500000000, 0.0000719100000000, 0.0001437400000000 ] - [ -0.0366131700000000, 0.0034111400000000, 0.0001581600000000 ] - [ -0.0001573600000000, -0.0002971100000000, 0.0000070800000000 ] - [ 0.0005406700000000, -0.0001910000000000, -0.0000486300000000 ] - [ 0.0009335900000000, -0.0005325200000000, 0.0010813000000000 ] - [ 0.0008126100000000, 0.0003177300000000, 0.0004174600000000 ] - [ 0.0027139000000000, 0.0009106100000000, -0.0014116600000000 ] - [ -0.0006124100000000, 0.0004157500000000, -0.0003489700000000 ] - [ -0.0002509800000000, 0.0002965600000000, 0.0000943500000000 ] - [ 0.0012290800000000, -0.0054545900000000, -0.0063620200000000 ] - [ 0.0004615400000000, -0.0005197100000000, -0.0003219000000000 ] - [ 0.0005100400000000, -0.0003956900000000, 0.0001687400000000 ] - [ 0.0001829500000000, -0.0004151700000000, 0.0004475700000000 ] - [ 0.0004455600000000, 0.0007237400000000, 0.0011309600000000 ] - [ 0.0001711000000000, 0.0001326400000000, 0.0001290700000000 ] - [ -0.0003339800000000, 0.0004146500000000, -0.0004400800000000 ] - [ 0.0003606700000000, 0.0005299400000000, -0.0003182100000000 ] - [ 0.0002677100000000, 0.0010058500000000, 0.0001378900000000 ] - [ 0.0000484400000000, 0.0029055100000000, 0.0044006800000000 ] - [ 0.0002510500000000, -0.0009824300000000, 0.0002332500000000 ] - [ -0.0001646600000000, -0.0011373600000000, -0.0003847700000000 ] - [ -0.0011103800000000, 0.0031683700000000, 0.0016726700000000 ] - [ 0.0005861400000000, 0.0000445400000000, 0.0001128600000000 ] - [ -0.0000550000000000, -0.0001392500000000, -0.0001717600000000 ] - [ -0.0005889000000000, 0.0005723300000000, 0.0001183000000000 ] - [ -0.0000795000000000, 0.0001218200000000, -0.0000067000000000 ] - [ -0.0004665000000000, -0.0005341500000000, -0.0006551800000000 ] - [ 0.0001326500000000, -0.0000463200000000, -0.0000221400000000 ] - [ 0.0005086200000000, 0.0000501800000000, 0.0001906400000000 ] - [ -0.0002772700000000, -0.0000654400000000, 0.0000850800000000 ] - [ -0.0002772200000000, -0.0003457400000000, -0.0000759700000000 ] - [ 0.0001940500000000, -0.0003485500000000, -0.0002125200000000 ] - [ 0.0005628100000000, -0.0003199200000000, 0.0001780100000000 ] - [ 0.0001347100000000, 0.0000421400000000, -0.0002527900000000 ] - [ 0.0005766600000000, 0.0003694700000000, 0.0001299900000000 ] - [ -0.0003796600000000, 0.0003388200000000, -0.0000931300000000 ] - [ -0.0003796100000000, 0.0003026700000000, 0.0000259400000000 ] - [ 0.0008687300000000, -0.0002154800000000, -0.0005789600000000 ] - [ 0.0005631700000000, -0.0008461000000000, -0.0001376700000000 ] - [ -0.0005844300000000, -0.0005583000000000, 0.0002893700000000 ] - [ 0.0003983900000000, -0.0004242400000000, 0.0003398700000000 ] - [ -0.0004801300000000, 0.0005373700000000, 0.0002967700000000 ] - [ 0.0003527000000000, 0.0004996900000000, 0.0003469600000000 ] - [ 0.0000712700000000, 0.0004929700000000, -0.0003254900000000 ] - [ -0.0000264600000000, 0.0005126800000000, -0.0003728200000000 ]- atom: 77 displacement: [ -0.0099999856976940, 0.0000000000000000, -0.0000169128919651 ] forces: - [ 0.0003321700000000, 0.0005061200000000, -0.0004621700000000 ] - [ 0.0001797500000000, 0.0002445800000000, 0.0000919100000000 ] - [ -0.0001601400000000, -0.0002445000000000, 0.0001635900000000 ] - [ 0.0001367600000000, -0.0002065300000000, -0.0000179500000000 ] - [ -0.0131796300000000, 0.0038767200000000, -0.0015183700000000 ] - [ 0.0003921200000000, -0.0000628500000000, 0.0001308800000000 ] - [ -0.0000873100000000, 0.0000195400000000, -0.0001547800000000 ] - [ 0.0002137200000000, 0.0000181600000000, 0.0000684300000000 ] - [ -0.0004637700000000, -0.0005666300000000, 0.0002921400000000 ] - [ 0.0002825400000000, -0.0001496100000000, 0.0000913500000000 ] - [ -0.0000766700000000, -0.0001669400000000, -0.0001887700000000 ] - [ -0.0000359200000000, -0.0001009100000000, 0.0000274200000000 ] - [ -0.0001778800000000, 0.0003187800000000, 0.0001827800000000 ] - [ -0.0000291700000000, 0.0000819600000000, -0.0000911700000000 ] - [ 0.0000311300000000, 0.0000742800000000, -0.0000252000000000 ] - [ 0.0002021300000000, 0.0001461300000000, 0.0000918900000000 ] - [ -0.0006361000000000, -0.0001729500000000, -0.0008749900000000 ] - [ -0.0000508700000000, -0.0001090700000000, 0.0000439200000000 ] - [ 0.0006746300000000, -0.0001572500000000, 0.0000811200000000 ] - [ 0.0005073800000000, 0.0001001600000000, 0.0001996300000000 ] - [ 0.0001824600000000, 0.0001329500000000, 0.0001381600000000 ] - [ 0.0002346600000000, -0.0000382000000000, 0.0000849300000000 ] - [ 0.0002950000000000, -0.0000246200000000, -0.0001894800000000 ] - [ -0.0000214000000000, 0.0000903100000000, 0.0000171300000000 ] - [ 0.0001590700000000, 0.0002894600000000, -0.0000346300000000 ] - [ -0.0002812900000000, 0.0002764700000000, 0.0003057000000000 ] - [ 0.0000784800000000, -0.0001546700000000, 0.0000669000000000 ] - [ -0.0000565900000000, -0.0003122800000000, -0.0000653200000000 ] - [ 0.0001937800000000, 0.0000659100000000, 0.0001231600000000 ] - [ -0.0000248500000000, 0.0000338500000000, -0.0002969500000000 ] - [ 0.0000802900000000, -0.0000260000000000, 0.0000180700000000 ] - [ -0.0001485800000000, 0.0000598900000000, -0.0000154400000000 ] - [ 0.0003977800000000, -0.0002258300000000, 0.0001070100000000 ] - [ -0.0070740000000000, 0.0015327500000000, -0.0022473900000000 ] - [ -0.0004917600000000, -0.0002810200000000, 0.0000123500000000 ] - [ 0.0000010900000000, -0.0000970500000000, -0.0000252500000000 ] - [ -0.0016013100000000, -0.0017202300000000, 0.0009953600000000 ] - [ 0.0001033800000000, 0.0000613700000000, -0.0000075900000000 ] - [ 0.0001480700000000, 0.0001097000000000, 0.0000596400000000 ] - [ 0.0000427600000000, 0.0002266500000000, 0.0001035700000000 ] - [ -0.0001440400000000, -0.0001052700000000, -0.0001390700000000 ] - [ -0.0002040200000000, -0.0002094400000000, 0.0001055700000000 ] - [ -0.0011689200000000, -0.0018114800000000, 0.0015957200000000 ] - [ 0.0005086900000000, -0.0000942200000000, 0.0000785600000000 ] - [ 0.0001087700000000, 0.0001664800000000, -0.0000547900000000 ] - [ 0.0003354200000000, 0.0000434100000000, 0.0000641300000000 ] - [ -0.0001529000000000, 0.0000447900000000, 0.0001311700000000 ] - [ -0.0002268000000000, 0.0003766700000000, -0.0002343900000000 ] - [ -0.0104405200000000, 0.0018033500000000, 0.0027821700000000 ] - [ 0.0010994200000000, -0.0000336800000000, 0.0008636400000000 ] - [ -0.0000518300000000, 0.0001634400000000, -0.0008791500000000 ] - [ 0.0010050200000000, 0.0013534000000000, -0.0004005900000000 ] - [ 0.0002334100000000, -0.0001847700000000, 0.0004981000000000 ] - [ 0.0010328900000000, 0.0001144500000000, 0.0009773400000000 ] - [ -0.0001776100000000, 0.0000250700000000, -0.0005811600000000 ] - [ -0.0006318000000000, -0.0012240300000000, -0.0020464400000000 ] - [ 0.0009974000000000, 0.0014003700000000, 0.0006897700000000 ] - [ 0.0012589300000000, -0.0001964100000000, 0.0007457000000000 ] - [ -0.0014147900000000, -0.0001868400000000, -0.0012260500000000 ] - [ -0.0002141100000000, 0.0001288100000000, -0.0006153700000000 ] - [ 0.0006931000000000, 0.0000189600000000, 0.0008527300000000 ] - [ 0.0006339700000000, 0.0000003100000000, 0.0009273800000000 ] - [ -0.0016065300000000, -0.0005884800000000, -0.0010723800000000 ] - [ -0.0003544400000000, 0.0001608300000000, -0.0008385200000000 ] - [ 0.0001434600000000, 0.0010496700000000, 0.0002704100000000 ] - [ -0.0003273700000000, 0.0010494100000000, -0.0002432000000000 ] - [ 0.0001794100000000, -0.0007549100000000, -0.0000939100000000 ] - [ -0.0001038600000000, -0.0009933400000000, -0.0000702000000000 ] - [ -0.0003176800000000, -0.0017776600000000, 0.0003572500000000 ] - [ 0.0000138500000000, 0.0000599700000000, 0.0000817600000000 ] - [ -0.0001198600000000, 0.0000036800000000, 0.0001332400000000 ] - [ -0.0005417400000000, 0.0000301900000000, -0.0001846500000000 ] - [ 0.0005239600000000, 0.0010887100000000, -0.0003916000000000 ] - [ -0.0005558000000000, -0.0001695600000000, -0.0000839900000000 ] - [ 0.0003432200000000, 0.0000331100000000, 0.0001076400000000 ] - [ 0.0002733400000000, -0.0000010900000000, 0.0000729500000000 ] - [ 0.0359601100000000, -0.0039209100000000, -0.0000737600000000 ] - [ -0.0006476600000000, -0.0003272300000000, -0.0001229000000000 ] - [ 0.0002641700000000, -0.0004329900000000, 0.0001639200000000 ] - [ -0.0001296700000000, -0.0000910300000000, -0.0009732300000000 ] - [ -0.0000089000000000, 0.0003069100000000, -0.0003019200000000 ] - [ -0.0018796900000000, -0.0002748500000000, 0.0015133900000000 ] - [ -0.0001914500000000, 0.0002095700000000, 0.0002320800000000 ] - [ -0.0005545400000000, 0.0003279800000000, -0.0002103700000000 ] - [ -0.0012266600000000, 0.0045050800000000, 0.0056806500000000 ] - [ -0.0004454400000000, -0.0004600000000000, -0.0003912600000000 ] - [ -0.0005231600000000, -0.0005831200000000, 0.0005446800000000 ] - [ -0.0002025800000000, -0.0005660400000000, 0.0002659400000000 ] - [ -0.0004583300000000, 0.0002555000000000, -0.0004150800000000 ] - [ -0.0001873700000000, 0.0008441900000000, 0.0005838700000000 ] - [ 0.0003518100000000, 0.0005650900000000, -0.0002796800000000 ] - [ -0.0003452200000000, 0.0004501100000000, -0.0003962700000000 ] - [ -0.0002695800000000, 0.0009792000000000, -0.0001321600000000 ] - [ -0.0000720500000000, -0.0009412300000000, -0.0043984800000000 ] - [ -0.0002482100000000, -0.0010028200000000, -0.0002390200000000 ] - [ 0.0001680700000000, -0.0008483800000000, 0.0003781800000000 ] - [ 0.0017353600000000, -0.0032423200000000, -0.0014640400000000 ] - [ 0.0000491700000000, -0.0001161900000000, 0.0001048000000000 ] - [ -0.0005802800000000, 0.0000679300000000, -0.0000454800000000 ] - [ -0.0000453900000000, -0.0006449200000000, -0.0003371400000000 ] - [ -0.0005558800000000, -0.0000501700000000, -0.0002113300000000 ] - [ -0.0001715000000000, 0.0006091600000000, 0.0004466400000000 ] - [ 0.0005046000000000, 0.0001166800000000, 0.0002390900000000 ] - [ 0.0001269200000000, 0.0000216800000000, 0.0000267500000000 ] - [ -0.0005280500000000, -0.0005604000000000, -0.0002011300000000 ] - [ -0.0005286600000000, -0.0002792200000000, -0.0000393300000000 ] - [ 0.0006118200000000, -0.0002755800000000, 0.0003282300000000 ] - [ 0.0002417600000000, -0.0003045400000000, -0.0000621800000000 ] - [ 0.0006704500000000, 0.0005703800000000, 0.0003611900000000 ] - [ 0.0002279000000000, 0.0002554100000000, -0.0000141200000000 ] - [ -0.0004259100000000, 0.0002855700000000, -0.0000234200000000 ] - [ -0.0004253900000000, 0.0003217200000000, -0.0001422800000000 ] - [ -0.0008559800000000, -0.0007652700000000, -0.0001337000000000 ] - [ -0.0005455100000000, -0.0001377400000000, -0.0005744900000000 ] - [ 0.0005699900000000, -0.0004208200000000, 0.0004246500000000 ] - [ -0.0004157300000000, -0.0005556300000000, 0.0003748700000000 ] - [ 0.0004654500000000, 0.0004421100000000, 0.0004169100000000 ] - [ -0.0003684800000000, 0.0004804800000000, 0.0003667100000000 ] - [ -0.0000557800000000, 0.0004865900000000, -0.0003889100000000 ] - [ 0.0000439200000000, 0.0004675700000000, -0.0003421600000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002099100000000, 0.0009872100000000, 0.0000868100000000 ] - [ -0.0000620900000000, 0.0003065400000000, 0.0000409100000000 ] - [ -0.0000235700000000, 0.0001414900000000, -0.0000514500000000 ] - [ 0.0000024400000000, -0.0001811100000000, -0.0000534800000000 ] - [ -0.0042360800000000, 0.0019175200000000, 0.0000774800000000 ] - [ -0.0000480900000000, 0.0000541300000000, 0.0000248500000000 ] - [ -0.0000314900000000, 0.0000969500000000, -0.0001883100000000 ] - [ -0.0001293400000000, 0.0000176900000000, -0.0000694500000000 ] - [ 0.0007884600000000, -0.0009758200000000, 0.0005181700000000 ] - [ 0.0000738900000000, -0.0001389200000000, 0.0000506100000000 ] - [ -0.0001094400000000, -0.0002252700000000, -0.0001135600000000 ] - [ -0.0001918600000000, -0.0002273800000000, -0.0001182700000000 ] - [ -0.0003829700000000, -0.0002437200000000, -0.0002581400000000 ] - [ 0.0001422300000000, -0.0000106700000000, 0.0000842800000000 ] - [ 0.0001060100000000, 0.0000233800000000, 0.0000131300000000 ] - [ 0.0000930900000000, 0.0001158000000000, 0.0000416400000000 ] - [ -0.0002806300000000, -0.0003677800000000, -0.0007953300000000 ] - [ -0.0002204700000000, -0.0001162700000000, -0.0000259900000000 ] - [ 0.0006798300000000, -0.0002585600000000, 0.0002474500000000 ] - [ -0.0007884800000000, 0.0001229600000000, 0.0000282700000000 ] - [ 0.0002195700000000, 0.0000121900000000, -0.0001427800000000 ] - [ 0.0002791200000000, 0.0001706400000000, -0.0001195400000000 ] - [ -0.0000908500000000, -0.0002755100000000, 0.0007782000000000 ] - [ -0.0002482300000000, 0.0000834400000000, -0.0000301400000000 ] - [ -0.0000125600000000, 0.0001103300000000, 0.0000684000000000 ] - [ 0.0000724700000000, -0.0005840300000000, -0.0010455800000000 ] - [ -0.0000137000000000, -0.0002933300000000, -0.0000428100000000 ] - [ -0.0000844800000000, -0.0004717900000000, -0.0001995700000000 ] - [ -0.0000175800000000, -0.0000665900000000, -0.0000281900000000 ] - [ -0.0000803900000000, -0.0011731900000000, 0.0005886400000000 ] - [ 0.0000060100000000, -0.0000536500000000, -0.0000110200000000 ] - [ 0.0000177400000000, -0.0000898400000000, -0.0000202100000000 ] - [ -0.0000586000000000, 0.0000411100000000, 0.0000610900000000 ] - [ -0.0007641000000000, 0.0008313900000000, -0.0000242300000000 ] - [ 0.0000194800000000, 0.0000419700000000, -0.0002572300000000 ] - [ -0.0000872200000000, -0.0000980600000000, -0.0000784500000000 ] - [ 0.0019583800000000, 0.0058836200000000, -0.0022309100000000 ] - [ -0.0001354200000000, 0.0001379800000000, -0.0000353500000000 ] - [ 0.0001261700000000, 0.0001543800000000, -0.0000135800000000 ] - [ 0.0001939100000000, 0.0000808200000000, -0.0001005700000000 ] - [ -0.0002135500000000, -0.0000310400000000, 0.0000446300000000 ] - [ -0.0003002200000000, 0.0001389500000000, 0.0000035600000000 ] - [ 0.0018342400000000, 0.0045351500000000, -0.0034410300000000 ] - [ 0.0001958500000000, -0.0000418400000000, 0.0000333900000000 ] - [ 0.0001958300000000, 0.0001316200000000, 0.0000126400000000 ] - [ 0.0001982700000000, 0.0001146100000000, -0.0000038900000000 ] - [ -0.0000483800000000, 0.0001343000000000, -0.0000471300000000 ] - [ -0.0002579700000000, 0.0000726200000000, 0.0000492800000000 ] - [ -0.0013884700000000, 0.0470325400000000, 0.0383975800000000 ] - [ 0.0005861000000000, 0.0000080400000000, 0.0009956300000000 ] - [ 0.0000167900000000, 0.0003178100000000, -0.0008815100000000 ] - [ -0.0008920400000000, -0.0005568400000000, -0.0009173400000000 ] - [ 0.0010303400000000, 0.0003176500000000, 0.0005368400000000 ] - [ 0.0005557100000000, -0.0000339800000000, 0.0006708200000000 ] - [ -0.0014618100000000, 0.0005061600000000, -0.0002553500000000 ] - [ 0.0002239400000000, 0.0018551900000000, -0.0006150200000000 ] - [ 0.0006531400000000, -0.0016899400000000, 0.0011892100000000 ] - [ 0.0011160300000000, -0.0001685400000000, 0.0002520600000000 ] - [ -0.0008863800000000, -0.0000857200000000, -0.0008214500000000 ] - [ -0.0006991900000000, 0.0000679500000000, -0.0007231500000000 ] - [ 0.0006034800000000, -0.0001417600000000, 0.0008558300000000 ] - [ 0.0007200400000000, -0.0001027200000000, 0.0007449300000000 ] - [ -0.0012028500000000, -0.0015895800000000, -0.0017908300000000 ] - [ -0.0006649900000000, -0.0000602100000000, -0.0008558500000000 ] - [ -0.0000834300000000, 0.0014198700000000, -0.0001954900000000 ] - [ -0.0003019000000000, 0.0011494400000000, -0.0000948100000000 ] - [ 0.0001163400000000, -0.0004499900000000, -0.0000541900000000 ] - [ -0.0000053800000000, -0.0009499200000000, 0.0000419900000000 ] - [ 0.0013192900000000, 0.0013480800000000, -0.0002303200000000 ] - [ 0.0002527000000000, 0.0000351400000000, 0.0000268600000000 ] - [ -0.0003385000000000, -0.0000299600000000, -0.0000956800000000 ] - [ -0.0002496200000000, -0.0001139600000000, -0.0001266000000000 ] - [ -0.0003352300000000, 0.0020355700000000, -0.0008111200000000 ] - [ -0.0003055200000000, 0.0000525500000000, -0.0001030500000000 ] - [ 0.0003052400000000, 0.0000636800000000, 0.0000974100000000 ] - [ 0.0003251400000000, 0.0001117100000000, 0.0001929700000000 ] - [ 0.0033532400000000, -0.0727097000000000, -0.0430677000000000 ] - [ -0.0003888100000000, -0.0003699900000000, -0.0001578300000000 ] - [ 0.0002828700000000, -0.0005153900000000, 0.0002472100000000 ] - [ 0.0006221200000000, -0.0003333400000000, 0.0007085700000000 ] - [ 0.0004110200000000, 0.0000012600000000, -0.0001577100000000 ] - [ 0.0009924400000000, -0.0003084100000000, -0.0004163400000000 ] - [ -0.0005075100000000, 0.0000977800000000, 0.0002402200000000 ] - [ -0.0003888300000000, 0.0002719300000000, 0.0000513500000000 ] - [ -0.0029907300000000, 0.0007723300000000, 0.0042360800000000 ] - [ 0.0000804000000000, -0.0004878800000000, -0.0004014800000000 ] - [ -0.0006982300000000, -0.0006907200000000, 0.0005312500000000 ] - [ 0.0001007500000000, -0.0005905000000000, 0.0005083400000000 ] - [ 0.0010615200000000, 0.0002761600000000, 0.0005728300000000 ] - [ -0.0002712700000000, 0.0000288800000000, 0.0002603700000000 ] - [ -0.0001738300000000, 0.0004033100000000, 0.0001837500000000 ] - [ 0.0000726500000000, 0.0004937900000000, -0.0002800500000000 ] - [ -0.0001123000000000, 0.0009027800000000, -0.0000918500000000 ] - [ 0.0002887800000000, 0.0004686100000000, 0.0014753500000000 ] - [ 0.0002890500000000, -0.0011757900000000, 0.0000995300000000 ] - [ -0.0001043200000000, -0.0012919500000000, 0.0001226200000000 ] - [ 0.0028736400000000, 0.0080885800000000, 0.0048021100000000 ] - [ 0.0003383400000000, 0.0000133000000000, 0.0000342800000000 ] - [ -0.0005702200000000, 0.0000921100000000, -0.0000444000000000 ] - [ -0.0001465700000000, -0.0003896800000000, 0.0001322400000000 ] - [ -0.0000768400000000, 0.0000709900000000, -0.0001408900000000 ] - [ -0.0022861800000000, 0.0005328600000000, 0.0011053200000000 ] - [ 0.0002279300000000, 0.0000062100000000, 0.0002896000000000 ] - [ 0.0003441200000000, 0.0000363000000000, 0.0001932700000000 ] - [ -0.0004374300000000, 0.0001357700000000, -0.0000727700000000 ] - [ -0.0001551100000000, 0.0001362500000000, -0.0001202600000000 ] - [ 0.0004404900000000, -0.0001609000000000, 0.0000737700000000 ] - [ 0.0004119700000000, -0.0002662700000000, 0.0000359800000000 ] - [ 0.0001378600000000, 0.0020126000000000, 0.0009577200000000 ] - [ 0.0004613000000000, 0.0003662900000000, 0.0000697400000000 ] - [ -0.0003950300000000, 0.0003295600000000, 0.0000102300000000 ] - [ -0.0004310400000000, 0.0003294100000000, -0.0000030300000000 ] - [ 0.0005036900000000, -0.0000621000000000, -0.0006171500000000 ] - [ -0.0006705100000000, 0.0008186000000000, -0.0004724400000000 ] - [ -0.0000063200000000, -0.0002294600000000, 0.0000927300000000 ] - [ 0.0000671500000000, -0.0004836500000000, 0.0002996800000000 ] - [ -0.0000136400000000, 0.0009312900000000, 0.0002760300000000 ] - [ 0.0000263200000000, 0.0004979500000000, 0.0003612700000000 ] - [ -0.0000277700000000, 0.0005253700000000, -0.0003781000000000 ] - [ -0.0000392400000000, 0.0005427700000000, -0.0002871100000000 ]- atom: 77 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002104600000000, -0.0005337300000000, -0.0000864700000000 ] - [ 0.0000625800000000, 0.0001455200000000, -0.0000413700000000 ] - [ 0.0000196700000000, -0.0005912100000000, 0.0000451100000000 ] - [ -0.0000022800000000, -0.0002706000000000, 0.0000539200000000 ] - [ 0.0042356900000000, -0.0019507200000000, -0.0000706600000000 ] - [ 0.0000496200000000, -0.0000551000000000, -0.0000242100000000 ] - [ 0.0000311300000000, -0.0000967000000000, 0.0001876400000000 ] - [ 0.0001304600000000, -0.0000175200000000, 0.0000693200000000 ] - [ -0.0005586600000000, 0.0007224100000000, -0.0003960500000000 ] - [ 0.0001495800000000, -0.0001171900000000, 0.0000669200000000 ] - [ -0.0001141300000000, -0.0000286700000000, -0.0000041700000000 ] - [ -0.0000317300000000, -0.0000272600000000, 0.0000011800000000 ] - [ 0.0001615300000000, 0.0005009600000000, 0.0001413900000000 ] - [ -0.0003683500000000, 0.0002678500000000, -0.0002014900000000 ] - [ 0.0001180800000000, 0.0002296400000000, 0.0001050200000000 ] - [ 0.0001301500000000, 0.0001402800000000, 0.0000734000000000 ] - [ -0.0001626600000000, 0.0001873100000000, 0.0007397100000000 ] - [ -0.0002268000000000, -0.0000619500000000, -0.0000288200000000 ] - [ -0.0002344100000000, 0.0000825700000000, -0.0001907600000000 ] - [ 0.0012269800000000, -0.0002948000000000, 0.0000295700000000 ] - [ 0.0002240400000000, 0.0001684600000000, 0.0001985700000000 ] - [ 0.0001709500000000, 0.0000047000000000, 0.0001729300000000 ] - [ -0.0003497000000000, 0.0004358500000000, -0.0008705500000000 ] - [ -0.0002021400000000, 0.0000891600000000, -0.0000231400000000 ] - [ 0.0000126400000000, 0.0003426800000000, -0.0000686400000000 ] - [ -0.0000692600000000, 0.0010389100000000, 0.0010409800000000 ] - [ 0.0000134800000000, -0.0001585400000000, 0.0000428500000000 ] - [ 0.0000846100000000, 0.0000202400000000, 0.0002006700000000 ] - [ 0.0000174800000000, 0.0000667200000000, 0.0000285800000000 ] - [ 0.0000783400000000, 0.0011728400000000, -0.0005827100000000 ] - [ -0.0000061200000000, 0.0000537000000000, 0.0000106400000000 ] - [ -0.0000181500000000, 0.0000905000000000, 0.0000196700000000 ] - [ 0.0002825100000000, -0.0003001700000000, 0.0000552400000000 ] - [ 0.0010027500000000, -0.0010807200000000, 0.0001490400000000 ] - [ -0.0002448900000000, -0.0002977800000000, 0.0001395700000000 ] - [ -0.0001358600000000, -0.0001585100000000, -0.0000369100000000 ] - [ -0.0020912800000000, -0.0054696400000000, 0.0019878500000000 ] - [ -0.0000887600000000, 0.0001207500000000, -0.0000803700000000 ] - [ 0.0000969800000000, 0.0001023200000000, 0.0001284300000000 ] - [ 0.0000298900000000, 0.0001750600000000, 0.0002178900000000 ] - [ -0.0002358300000000, -0.0001440900000000, -0.0000966500000000 ] - [ -0.0001480400000000, -0.0003200600000000, -0.0000595000000000 ] - [ -0.0014741100000000, -0.0049044800000000, 0.0036740400000000 ] - [ 0.0002562000000000, -0.0001291500000000, 0.0000185300000000 ] - [ 0.0002573200000000, 0.0000428300000000, 0.0000372400000000 ] - [ 0.0002516100000000, 0.0000611500000000, 0.0000564300000000 ] - [ -0.0004014100000000, 0.0000384900000000, -0.0000058800000000 ] - [ -0.0001951700000000, 0.0000998500000000, -0.0000991600000000 ] - [ 0.0025817200000000, -0.0459089600000000, -0.0351236900000000 ] - [ 0.0006910700000000, 0.0000086700000000, 0.0006682900000000 ] - [ -0.0012946300000000, -0.0003000400000000, -0.0007817500000000 ] - [ -0.0003752800000000, 0.0005883000000000, -0.0007390700000000 ] - [ 0.0002466200000000, -0.0003365100000000, 0.0011240900000000 ] - [ 0.0007221300000000, 0.0000170800000000, 0.0009919600000000 ] - [ 0.0001822100000000, -0.0005220900000000, -0.0014086300000000 ] - [ -0.0015000900000000, -0.0018899100000000, -0.0010527600000000 ] - [ 0.0006217400000000, 0.0017103100000000, 0.0004745500000000 ] - [ 0.0001520700000000, 0.0001845200000000, 0.0014148000000000 ] - [ -0.0003878000000000, 0.0001039300000000, -0.0008424400000000 ] - [ -0.0005789800000000, -0.0000524200000000, -0.0009427900000000 ] - [ 0.0006747900000000, 0.0001263900000000, 0.0008083800000000 ] - [ 0.0005574500000000, 0.0000866300000000, 0.0009189400000000 ] - [ -0.0000702900000000, 0.0015788400000000, 0.0001278100000000 ] - [ -0.0006118500000000, 0.0000446700000000, -0.0008072000000000 ] - [ 0.0000820600000000, 0.0005663500000000, 0.0002016300000000 ] - [ 0.0003035800000000, 0.0008384700000000, 0.0001024900000000 ] - [ -0.0001157700000000, -0.0015393800000000, 0.0000464900000000 ] - [ 0.0000071900000000, -0.0010387500000000, -0.0000482900000000 ] - [ -0.0006892400000000, -0.0014202700000000, 0.0004443300000000 ] - [ 0.0003828800000000, -0.0001040200000000, 0.0001862100000000 ] - [ -0.0002957300000000, -0.0000410400000000, -0.0001173900000000 ] - [ -0.0003842300000000, 0.0000438000000000, -0.0000859800000000 ] - [ -0.0003033200000000, -0.0019697400000000, 0.0005927100000000 ] - [ -0.0003284500000000, 0.0000174800000000, -0.0001107800000000 ] - [ 0.0003284400000000, 0.0000069800000000, 0.0001163000000000 ] - [ 0.0003082000000000, -0.0000408000000000, 0.0000202900000000 ] - [ -0.0041151000000000, 0.0709756200000000, 0.0412373800000000 ] - [ -0.0004173900000000, -0.0002529100000000, 0.0000359600000000 ] - [ 0.0005234800000000, -0.0001082000000000, -0.0001254600000000 ] - [ 0.0001809600000000, -0.0002889200000000, -0.0005937100000000 ] - [ 0.0003974500000000, 0.0006224400000000, 0.0002790700000000 ] - [ -0.0001965500000000, 0.0009305200000000, 0.0005417300000000 ] - [ -0.0002983300000000, 0.0005253600000000, -0.0003604200000000 ] - [ -0.0004180400000000, 0.0003516400000000, -0.0001721600000000 ] - [ 0.0029743900000000, -0.0017574900000000, -0.0049182100000000 ] - [ -0.0000679500000000, -0.0004912400000000, -0.0003171200000000 ] - [ 0.0006857800000000, -0.0002882500000000, 0.0001869700000000 ] - [ -0.0001165800000000, -0.0003907200000000, 0.0002108000000000 ] - [ -0.0010709100000000, 0.0007067700000000, 0.0001494700000000 ] - [ 0.0002600500000000, 0.0009546900000000, 0.0004576400000000 ] - [ 0.0001869000000000, 0.0005777600000000, -0.0009009600000000 ] - [ -0.0000605100000000, 0.0004855300000000, -0.0004386500000000 ] - [ 0.0001101700000000, 0.0010858800000000, 0.0000973700000000 ] - [ -0.0003036900000000, 0.0014882500000000, -0.0014988900000000 ] - [ -0.0002877200000000, -0.0008124900000000, -0.0001052600000000 ] - [ 0.0001036900000000, -0.0006935800000000, -0.0001259400000000 ] - [ -0.0021912500000000, -0.0080399500000000, -0.0045221200000000 ] - [ 0.0002952700000000, -0.0000846600000000, 0.0001790200000000 ] - [ -0.0000641300000000, -0.0001628900000000, -0.0001687100000000 ] - [ -0.0004866700000000, 0.0003134100000000, -0.0003457000000000 ] - [ -0.0005557400000000, 0.0000011300000000, -0.0000736400000000 ] - [ 0.0016722100000000, -0.0004627800000000, -0.0013290500000000 ] - [ 0.0004054500000000, 0.0000667000000000, -0.0000761500000000 ] - [ 0.0002896000000000, 0.0000352800000000, 0.0000206700000000 ] - [ -0.0003690600000000, -0.0007604300000000, -0.0000494400000000 ] - [ -0.0006483100000000, -0.0007596200000000, -0.0000023900000000 ] - [ 0.0003657400000000, -0.0004630100000000, 0.0000479800000000 ] - [ 0.0003944400000000, -0.0003572700000000, 0.0000861300000000 ] - [ 0.0006673300000000, -0.0013970200000000, -0.0008398000000000 ] - [ 0.0003454600000000, 0.0002570900000000, 0.0000506600000000 ] - [ -0.0004117300000000, 0.0002939400000000, -0.0001315800000000 ] - [ -0.0003758000000000, 0.0002937900000000, -0.0001176900000000 ] - [ -0.0004930600000000, -0.0009184600000000, -0.0001005500000000 ] - [ 0.0006934600000000, -0.0017963400000000, -0.0002448600000000 ] - [ -0.0000083800000000, -0.0007496200000000, 0.0006293300000000 ] - [ -0.0000799000000000, -0.0004947700000000, 0.0004195600000000 ] - [ 0.0000007500000000, 0.0000443100000000, 0.0004405100000000 ] - [ -0.0000392900000000, 0.0004808200000000, 0.0003569200000000 ] - [ 0.0000404900000000, 0.0004533500000000, -0.0003402800000000 ] - [ 0.0000524300000000, 0.0004357100000000, -0.0004317500000000 ]- atom: 77 displacement: [ -0.0025106786449309, 0.0000000000000000, 0.0096796948682222 ] forces: - [ 0.0006351800000000, 0.0007024800000000, -0.0002657700000000 ] - [ -0.0002655500000000, 0.0004125000000000, 0.0001941200000000 ] - [ -0.0004027800000000, 0.0000516000000000, -0.0008965000000000 ] - [ 0.0000779000000000, -0.0001444200000000, -0.0002306600000000 ] - [ -0.0025133000000000, 0.0010021000000000, 0.0007551800000000 ] - [ 0.0003145100000000, -0.0000718600000000, 0.0002267000000000 ] - [ -0.0000171000000000, 0.0000364900000000, -0.0003719000000000 ] - [ -0.0004790800000000, -0.0000155400000000, -0.0002372200000000 ] - [ -0.0000797300000000, -0.0007643400000000, 0.0011538100000000 ] - [ 0.0001391800000000, -0.0001341800000000, 0.0001584600000000 ] - [ 0.0000103600000000, -0.0001925500000000, -0.0002886300000000 ] - [ -0.0002973800000000, -0.0003931200000000, -0.0002184000000000 ] - [ -0.0005893600000000, -0.0000864300000000, 0.0001885700000000 ] - [ 0.0002301500000000, -0.0000494600000000, 0.0001354700000000 ] - [ 0.0002395800000000, -0.0000111700000000, -0.0002867700000000 ] - [ 0.0000272600000000, 0.0001205000000000, -0.0000474500000000 ] - [ -0.0000800900000000, -0.0002549500000000, -0.0009903700000000 ] - [ -0.0004833900000000, -0.0001313400000000, -0.0000506100000000 ] - [ 0.0008694900000000, -0.0001781400000000, 0.0003444000000000 ] - [ -0.0000422600000000, -0.0000857600000000, 0.0005858700000000 ] - [ 0.0001027500000000, 0.0000825500000000, -0.0003178100000000 ] - [ 0.0003734600000000, 0.0003836700000000, -0.0006079800000000 ] - [ 0.0001408600000000, 0.0007830100000000, 0.0015069700000000 ] - [ -0.0001854600000000, 0.0000784300000000, -0.0000488600000000 ] - [ 0.0000310500000000, 0.0002424900000000, 0.0000162500000000 ] - [ -0.0001366000000000, -0.0000627800000000, 0.0001184600000000 ] - [ -0.0001087300000000, -0.0002451100000000, -0.0000437000000000 ] - [ 0.0000863700000000, -0.0003860000000000, -0.0003793200000000 ] - [ 0.0000362100000000, -0.0000456300000000, 0.0001119400000000 ] - [ 0.0001913000000000, -0.0005085000000000, 0.0005237900000000 ] - [ -0.0000994800000000, -0.0000236900000000, -0.0001320600000000 ] - [ 0.0000918500000000, -0.0002244900000000, -0.0003539900000000 ] - [ 0.0001741200000000, -0.0001816600000000, 0.0002258200000000 ] - [ 0.0009274800000000, -0.0002305200000000, 0.0012222700000000 ] - [ 0.0004062100000000, 0.0001385100000000, -0.0006493300000000 ] - [ -0.0001440400000000, -0.0001316700000000, -0.0001237700000000 ] - [ -0.0008079400000000, -0.0014592600000000, 0.0023067200000000 ] - [ -0.0001429600000000, 0.0001372700000000, 0.0000027000000000 ] - [ 0.0000427900000000, 0.0000873700000000, -0.0001155200000000 ] - [ 0.0004350200000000, -0.0000513500000000, -0.0004985900000000 ] - [ -0.0001522100000000, -0.0000377200000000, -0.0001271600000000 ] - [ -0.0005152200000000, 0.0004743000000000, -0.0000388900000000 ] - [ -0.0017644100000000, -0.0049542500000000, 0.0054570600000000 ] - [ 0.0002857900000000, -0.0000909000000000, 0.0001041000000000 ] - [ 0.0002908400000000, 0.0001705100000000, -0.0003388300000000 ] - [ 0.0000908000000000, 0.0001096500000000, -0.0000852900000000 ] - [ -0.0005863400000000, 0.0001446400000000, 0.0000477700000000 ] - [ -0.0000395900000000, 0.0003562600000000, -0.0001286300000000 ] - [ -0.0041357600000000, 0.0374013800000000, 0.0532314600000000 ] - [ 0.0005343200000000, 0.0000943300000000, 0.0010025200000000 ] - [ 0.0001295400000000, 0.0002919300000000, -0.0009882900000000 ] - [ -0.0032630400000000, -0.0041993600000000, -0.0033278200000000 ] - [ 0.0012121700000000, -0.0000098700000000, -0.0002888600000000 ] - [ 0.0004130700000000, -0.0000218400000000, 0.0005590600000000 ] - [ -0.0022005900000000, 0.0006337900000000, 0.0000091700000000 ] - [ 0.0004712500000000, 0.0004604500000000, -0.0016871900000000 ] - [ 0.0008663300000000, 0.0001937700000000, 0.0011436700000000 ] - [ 0.0003116300000000, -0.0000753600000000, 0.0012295900000000 ] - [ -0.0003043100000000, -0.0000052300000000, -0.0012056900000000 ] - [ -0.0007137500000000, 0.0002150600000000, -0.0007239500000000 ] - [ 0.0003050600000000, -0.0002251800000000, 0.0002488400000000 ] - [ 0.0010491600000000, -0.0000554300000000, 0.0003336400000000 ] - [ 0.0004860000000000, 0.0006035400000000, -0.0021989700000000 ] - [ -0.0007347200000000, 0.0002224700000000, -0.0009319300000000 ] - [ -0.0001868800000000, 0.0013126700000000, -0.0001511600000000 ] - [ 0.0000131000000000, 0.0010396100000000, -0.0001405400000000 ] - [ 0.0001073900000000, -0.0012020500000000, 0.0005868700000000 ] - [ -0.0000061300000000, -0.0009666900000000, 0.0001830800000000 ] - [ 0.0000702900000000, -0.0004880100000000, -0.0001605200000000 ] - [ 0.0003471700000000, 0.0000863700000000, -0.0001998800000000 ] - [ -0.0005368100000000, 0.0000762100000000, 0.0001830100000000 ] - [ -0.0001494800000000, -0.0002412500000000, -0.0001350000000000 ] - [ 0.0000736700000000, -0.0010959000000000, 0.0002672500000000 ] - [ -0.0003910900000000, -0.0001647600000000, -0.0000604000000000 ] - [ 0.0003221300000000, 0.0000916800000000, 0.0004319400000000 ] - [ 0.0002526600000000, 0.0002449900000000, 0.0004128800000000 ] - [ 0.0089110300000000, -0.0428666300000000, -0.0765331000000000 ] - [ -0.0004015200000000, -0.0004066600000000, -0.0002845900000000 ] - [ 0.0002652500000000, -0.0005196500000000, 0.0003951000000000 ] - [ 0.0012593900000000, -0.0008872700000000, 0.0032682900000000 ] - [ 0.0006492300000000, 0.0000964800000000, -0.0003910400000000 ] - [ -0.0015862900000000, -0.0003025000000000, 0.0001403300000000 ] - [ -0.0006329900000000, -0.0000069200000000, 0.0008015300000000 ] - [ -0.0002946100000000, 0.0002046000000000, 0.0002427400000000 ] - [ -0.0034408900000000, 0.0049418900000000, 0.0028689100000000 ] - [ 0.0001091100000000, -0.0005448000000000, -0.0005888400000000 ] - [ -0.0007337900000000, -0.0006210900000000, 0.0006138800000000 ] - [ 0.0013710200000000, 0.0001486800000000, 0.0005540300000000 ] - [ 0.0018741300000000, 0.0004864900000000, 0.0006445600000000 ] - [ -0.0006383500000000, 0.0004333400000000, 0.0006864300000000 ] - [ -0.0003702500000000, 0.0005250900000000, 0.0007058200000000 ] - [ 0.0002586100000000, 0.0004778300000000, -0.0001393000000000 ] - [ -0.0001353300000000, 0.0009286900000000, -0.0000819600000000 ] - [ 0.0049150300000000, 0.0078659600000000, 0.0094436700000000 ] - [ 0.0004932200000000, -0.0011839100000000, 0.0002240900000000 ] - [ -0.0003512300000000, -0.0009987600000000, 0.0007071400000000 ] - [ 0.0009389500000000, 0.0008621600000000, -0.0018765700000000 ] - [ 0.0003458800000000, -0.0000391700000000, -0.0000074500000000 ] - [ -0.0005310700000000, 0.0000720000000000, 0.0000251800000000 ] - [ -0.0004147800000000, 0.0010996300000000, 0.0004970600000000 ] - [ 0.0000929900000000, 0.0001902300000000, -0.0003609800000000 ] - [ -0.0021429500000000, 0.0008773700000000, 0.0009662000000000 ] - [ -0.0000688400000000, 0.0001938500000000, 0.0006560000000000 ] - [ 0.0004486100000000, 0.0000138300000000, 0.0002672000000000 ] - [ -0.0004515900000000, -0.0004262500000000, -0.0005722500000000 ] - [ -0.0002968600000000, -0.0003118300000000, -0.0005315800000000 ] - [ 0.0001937900000000, -0.0003118200000000, 0.0004414200000000 ] - [ 0.0004793400000000, -0.0002825100000000, 0.0001213900000000 ] - [ 0.0001723100000000, 0.0012404300000000, 0.0006743300000000 ] - [ 0.0004290900000000, 0.0003039700000000, 0.0000280800000000 ] - [ -0.0003285900000000, 0.0002467100000000, 0.0004050100000000 ] - [ -0.0004436900000000, 0.0002424200000000, 0.0003753500000000 ] - [ -0.0002289700000000, -0.0005032700000000, -0.0004692200000000 ] - [ 0.0002596200000000, -0.0004596400000000, -0.0008457800000000 ] - [ -0.0003411100000000, -0.0006796200000000, 0.0005931500000000 ] - [ 0.0001102000000000, -0.0005140600000000, 0.0003448200000000 ] - [ -0.0003201700000000, 0.0003909000000000, 0.0006118200000000 ] - [ 0.0000044300000000, 0.0004354500000000, 0.0003755600000000 ] - [ 0.0002217400000000, 0.0005214800000000, -0.0001535900000000 ] - [ -0.0003089400000000, 0.0004820100000000, 0.0000219800000000 ]- atom: 77 displacement: [ 0.0025106786449309, 0.0000000000000000, -0.0096796948682222 ] forces: - [ -0.0006360200000000, -0.0002495700000000, 0.0002683100000000 ] - [ 0.0002655600000000, 0.0000419300000000, -0.0001934200000000 ] - [ 0.0004072700000000, -0.0005088600000000, 0.0009032500000000 ] - [ -0.0000784100000000, -0.0003072100000000, 0.0002303300000000 ] - [ 0.0025591400000000, -0.0010119200000000, -0.0007721900000000 ] - [ -0.0003144100000000, 0.0000722200000000, -0.0002271400000000 ] - [ 0.0000176300000000, -0.0000368300000000, 0.0003736600000000 ] - [ 0.0004781800000000, 0.0000156700000000, 0.0002370200000000 ] - [ 0.0003009200000000, 0.0005079600000000, -0.0010392600000000 ] - [ 0.0000849000000000, -0.0001257100000000, -0.0000441500000000 ] - [ -0.0002338400000000, -0.0000637600000000, 0.0001743100000000 ] - [ 0.0000744900000000, 0.0001333600000000, 0.0001054700000000 ] - [ 0.0003662300000000, 0.0003451300000000, -0.0003090100000000 ] - [ -0.0004557300000000, 0.0003084400000000, -0.0002547200000000 ] - [ -0.0000155900000000, 0.0002676900000000, 0.0004051000000000 ] - [ 0.0001948700000000, 0.0001381200000000, 0.0001604400000000 ] - [ -0.0003615900000000, 0.0000736300000000, 0.0009351800000000 ] - [ 0.0000277200000000, -0.0000439300000000, -0.0000007900000000 ] - [ -0.0004260700000000, 0.0000002600000000, -0.0002860600000000 ] - [ 0.0005002600000000, -0.0000901100000000, -0.0005327600000000 ] - [ 0.0003436300000000, 0.0000990800000000, 0.0003775000000000 ] - [ 0.0000734800000000, -0.0002042500000000, 0.0006621400000000 ] - [ -0.0005990000000000, -0.0006847400000000, -0.0016509800000000 ] - [ -0.0002633800000000, 0.0000970200000000, -0.0000080200000000 ] - [ -0.0000311900000000, 0.0002098500000000, -0.0000160200000000 ] - [ 0.0001350300000000, 0.0005160600000000, -0.0001116900000000 ] - [ 0.0001089700000000, -0.0002054000000000, 0.0000439500000000 ] - [ -0.0000863600000000, -0.0000658600000000, 0.0003794100000000 ] - [ -0.0000365900000000, 0.0000455300000000, -0.0001130600000000 ] - [ -0.0001914400000000, 0.0005110000000000, -0.0005294700000000 ] - [ 0.0000996600000000, 0.0000236300000000, 0.0001327700000000 ] - [ -0.0000914300000000, 0.0002240200000000, 0.0003552900000000 ] - [ 0.0000481100000000, -0.0000755200000000, -0.0001107800000000 ] - [ -0.0007220300000000, -0.0000187000000000, -0.0011191700000000 ] - [ -0.0006299300000000, -0.0003936900000000, 0.0005349900000000 ] - [ -0.0000780700000000, -0.0001272900000000, 0.0000126400000000 ] - [ 0.0006254800000000, 0.0018253300000000, -0.0024844200000000 ] - [ -0.0000809400000000, 0.0001209800000000, -0.0001189200000000 ] - [ 0.0001796500000000, 0.0001719000000000, 0.0002282300000000 ] - [ -0.0002107800000000, 0.0003057400000000, 0.0006164800000000 ] - [ -0.0003002400000000, -0.0001373000000000, 0.0000759000000000 ] - [ 0.0000725400000000, -0.0006545500000000, -0.0000176700000000 ] - [ 0.0021707000000000, 0.0046275400000000, -0.0053376900000000 ] - [ 0.0001672200000000, -0.0000804600000000, -0.0000522700000000 ] - [ 0.0001515700000000, 0.0000096000000000, 0.0003964200000000 ] - [ 0.0003590700000000, 0.0000663500000000, 0.0001418300000000 ] - [ 0.0001419400000000, 0.0000319500000000, -0.0001037600000000 ] - [ -0.0004098700000000, -0.0001810700000000, 0.0000715700000000 ] - [ 0.0054276200000000, -0.0357002700000000, -0.0502396400000000 ] - [ 0.0007452000000000, -0.0000761700000000, 0.0006599800000000 ] - [ -0.0014125300000000, -0.0002747600000000, -0.0006726100000000 ] - [ 0.0019936200000000, 0.0042026600000000, 0.0016715000000000 ] - [ 0.0000642800000000, -0.0000096200000000, 0.0019550300000000 ] - [ 0.0008683500000000, 0.0000036800000000, 0.0011047900000000 ] - [ 0.0009287400000000, -0.0006564800000000, -0.0016801800000000 ] - [ -0.0017558100000000, -0.0004821200000000, 0.0000191400000000 ] - [ 0.0004113700000000, -0.0001906700000000, 0.0005197900000000 ] - [ 0.0009802600000000, 0.0000928200000000, 0.0004284600000000 ] - [ -0.0009808400000000, 0.0000233400000000, -0.0004540700000000 ] - [ -0.0005673400000000, -0.0001952700000000, -0.0009353300000000 ] - [ 0.0009767700000000, 0.0002057500000000, 0.0014148600000000 ] - [ 0.0002312300000000, 0.0000359000000000, 0.0013287200000000 ] - [ -0.0017690100000000, -0.0006252300000000, 0.0005434300000000 ] - [ -0.0005453200000000, -0.0002416000000000, -0.0007315100000000 ] - [ 0.0001859400000000, 0.0006777700000000, 0.0001555000000000 ] - [ -0.0000186100000000, 0.0009503400000000, 0.0001439000000000 ] - [ -0.0001054700000000, -0.0007858900000000, -0.0005930800000000 ] - [ 0.0000081400000000, -0.0010220800000000, -0.0001888400000000 ] - [ 0.0005713200000000, 0.0004275700000000, 0.0003744500000000 ] - [ 0.0002833600000000, -0.0001613900000000, 0.0004171900000000 ] - [ -0.0000957400000000, -0.0001508300000000, -0.0004007100000000 ] - [ -0.0004841700000000, 0.0001664000000000, -0.0000821400000000 ] - [ -0.0007109800000000, 0.0011699700000000, -0.0004823100000000 ] - [ -0.0002433000000000, 0.0002385400000000, -0.0001547300000000 ] - [ 0.0003113000000000, -0.0000172300000000, -0.0002169700000000 ] - [ 0.0003811100000000, -0.0001710400000000, -0.0001971900000000 ] - [ -0.0097880600000000, 0.0406099300000000, 0.0750376300000000 ] - [ -0.0004038800000000, -0.0002177400000000, 0.0001666800000000 ] - [ 0.0005403300000000, -0.0001041600000000, -0.0002779900000000 ] - [ -0.0004526100000000, 0.0002570100000000, -0.0031343200000000 ] - [ 0.0001564500000000, 0.0005283400000000, 0.0005133500000000 ] - [ 0.0023973000000000, 0.0009293100000000, -0.0000130700000000 ] - [ -0.0001721700000000, 0.0006327400000000, -0.0009220100000000 ] - [ -0.0005111600000000, 0.0004192700000000, -0.0003616800000000 ] - [ 0.0034147100000000, -0.0058616700000000, -0.0035631800000000 ] - [ -0.0000963900000000, -0.0004342500000000, -0.0001271000000000 ] - [ 0.0007246200000000, -0.0003568100000000, 0.0001006000000000 ] - [ -0.0013741600000000, -0.0011222100000000, 0.0001627200000000 ] - [ -0.0018993800000000, 0.0004934700000000, 0.0000736500000000 ] - [ 0.0006271300000000, 0.0005467900000000, 0.0000319100000000 ] - [ 0.0003841300000000, 0.0004533300000000, -0.0014288300000000 ] - [ -0.0002465900000000, 0.0005007300000000, -0.0005772300000000 ] - [ 0.0001337100000000, 0.0010601500000000, 0.0000874700000000 ] - [ -0.0048556500000000, -0.0058086700000000, -0.0092993700000000 ] - [ -0.0004941700000000, -0.0008031700000000, -0.0002303100000000 ] - [ 0.0003563800000000, -0.0009905600000000, -0.0007145400000000 ] - [ -0.0003130600000000, -0.0009774100000000, 0.0020690500000000 ] - [ 0.0002881500000000, -0.0000340200000000, 0.0002235800000000 ] - [ -0.0001022600000000, -0.0001457000000000, -0.0002415700000000 ] - [ -0.0002211800000000, -0.0011684600000000, -0.0007132900000000 ] - [ -0.0007288400000000, -0.0001181200000000, 0.0001479500000000 ] - [ 0.0015228000000000, -0.0008104200000000, -0.0011882500000000 ] - [ 0.0007035600000000, -0.0001218600000000, -0.0004416600000000 ] - [ 0.0001847900000000, 0.0000593700000000, -0.0000522100000000 ] - [ -0.0003537000000000, -0.0001944100000000, 0.0004560200000000 ] - [ -0.0005114200000000, -0.0003118500000000, 0.0004159200000000 ] - [ 0.0006125400000000, -0.0003111100000000, -0.0003256700000000 ] - [ 0.0003265500000000, -0.0003409700000000, -0.0000048000000000 ] - [ 0.0006332200000000, -0.0006266000000000, -0.0005540000000000 ] - [ 0.0003759900000000, 0.0003203400000000, 0.0000916200000000 ] - [ -0.0004773000000000, 0.0003773800000000, -0.0005241600000000 ] - [ -0.0003619900000000, 0.0003815000000000, -0.0004940400000000 ] - [ 0.0002466800000000, -0.0004723100000000, -0.0002482300000000 ] - [ -0.0002594100000000, -0.0005179700000000, 0.0001297900000000 ] - [ 0.0003313400000000, -0.0002983100000000, 0.0001186400000000 ] - [ -0.0001218200000000, -0.0004650500000000, 0.0003703300000000 ] - [ 0.0003089700000000, 0.0005890800000000, 0.0001050800000000 ] - [ -0.0000162900000000, 0.0005435000000000, 0.0003410400000000 ] - [ -0.0002103900000000, 0.0004573200000000, -0.0005631100000000 ] - [ 0.0003217500000000, 0.0004968900000000, -0.0007385900000000 ]- atom: 85 displacement: [ 0.0099999856976940, 0.0000000000000000, 0.0000169128919651 ] forces: - [ 0.0025734500000000, 0.0035853200000000, -0.0014110400000000 ] - [ -0.0005302400000000, 0.0002561400000000, -0.0000137800000000 ] - [ 0.0001941500000000, -0.0002268000000000, 0.0001395000000000 ] - [ -0.0001783500000000, -0.0002409500000000, -0.0000651000000000 ] - [ 0.0017585200000000, -0.0004729600000000, -0.0010172800000000 ] - [ -0.0003574100000000, -0.0000657900000000, -0.0000869200000000 ] - [ 0.0002228900000000, -0.0001015100000000, 0.0005939900000000 ] - [ -0.0004179100000000, 0.0000555200000000, -0.0002891300000000 ] - [ 0.0023252800000000, 0.0015934700000000, -0.0011991500000000 ] - [ -0.0003063600000000, 0.0000238400000000, -0.0000060100000000 ] - [ -0.0001210900000000, 0.0002118600000000, 0.0003778100000000 ] - [ -0.0003344000000000, -0.0003718900000000, -0.0002920400000000 ] - [ 0.0003124600000000, 0.0001927200000000, -0.0004250500000000 ] - [ -0.0003832500000000, 0.0000911700000000, 0.0000362900000000 ] - [ 0.0002097700000000, 0.0001701700000000, 0.0003427300000000 ] - [ -0.0000526200000000, 0.0000984000000000, -0.0000420800000000 ] - [ 0.0011678000000000, 0.0007313900000000, 0.0021238300000000 ] - [ -0.0008410400000000, -0.0000820600000000, -0.0001424000000000 ] - [ -0.0010953600000000, 0.0003337900000000, 0.0002258600000000 ] - [ -0.0010821200000000, 0.0001588400000000, -0.0002020200000000 ] - [ 0.0003003200000000, -0.0000236000000000, 0.0001697700000000 ] - [ 0.0001798600000000, 0.0002879700000000, -0.0001587200000000 ] - [ 0.0001587100000000, 0.0004677900000000, 0.0007075100000000 ] - [ -0.0005194400000000, 0.0000313400000000, -0.0001185100000000 ] - [ -0.0002783600000000, 0.0003602400000000, -0.0000417200000000 ] - [ 0.0001907200000000, -0.0006719500000000, -0.0007408300000000 ] - [ -0.0000656600000000, -0.0002949700000000, -0.0001278300000000 ] - [ 0.0000487900000000, -0.0001621500000000, 0.0001937300000000 ] - [ -0.0004138800000000, -0.0000064900000000, -0.0001691700000000 ] - [ 0.0000196600000000, -0.0008194800000000, 0.0006303700000000 ] - [ -0.0001570000000000, 0.0001490000000000, 0.0000483300000000 ] - [ 0.0003052100000000, -0.0001871600000000, -0.0000655700000000 ] - [ -0.0003593400000000, -0.0003381600000000, -0.0001038600000000 ] - [ -0.0005253600000000, 0.0001165100000000, 0.0003697400000000 ] - [ 0.0006761000000000, 0.0000890500000000, -0.0002616000000000 ] - [ -0.0004336800000000, -0.0002615400000000, -0.0000747700000000 ] - [ 0.0000185600000000, 0.0001010500000000, 0.0010228400000000 ] - [ -0.0004980100000000, 0.0002575600000000, -0.0001816300000000 ] - [ 0.0000527300000000, 0.0001914700000000, 0.0002261200000000 ] - [ 0.0003183300000000, 0.0000191600000000, -0.0002125600000000 ] - [ -0.0004049500000000, -0.0002265200000000, 0.0001051900000000 ] - [ -0.0004341600000000, 0.0006163000000000, -0.0005189200000000 ] - [ 0.0011941900000000, 0.0004435600000000, -0.0001629500000000 ] - [ -0.0002111100000000, -0.0001831200000000, -0.0000575100000000 ] - [ 0.0003832700000000, 0.0000413200000000, 0.0002669900000000 ] - [ 0.0000312000000000, 0.0001609500000000, -0.0000567800000000 ] - [ -0.0000688000000000, 0.0001721700000000, -0.0004367600000000 ] - [ -0.0003594400000000, 0.0000754900000000, 0.0001981600000000 ] - [ 0.0839737300000000, -0.0151607500000000, -0.0187206200000000 ] - [ -0.0003906300000000, 0.0001486200000000, 0.0005423600000000 ] - [ -0.0028507800000000, -0.0011453500000000, -0.0007885500000000 ] - [ -0.0021274700000000, -0.0023316800000000, -0.0039188000000000 ] - [ 0.0010060900000000, -0.0000439200000000, 0.0012186200000000 ] - [ -0.0000298600000000, -0.0003607200000000, 0.0006015200000000 ] - [ 0.0001898900000000, -0.0012853700000000, -0.0022291900000000 ] - [ -0.0008499300000000, -0.0001331100000000, -0.0000215500000000 ] - [ -0.0005187900000000, 0.0000293500000000, 0.0014585400000000 ] - [ -0.0001854300000000, -0.0002733800000000, 0.0004008900000000 ] - [ 0.0016148200000000, 0.0001111800000000, -0.0000534900000000 ] - [ -0.0014554800000000, -0.0000694300000000, -0.0011350500000000 ] - [ 0.0007455800000000, 0.0001714700000000, 0.0012056800000000 ] - [ 0.0006321500000000, -0.0001539400000000, 0.0005244900000000 ] - [ -0.0000443100000000, 0.0001734400000000, -0.0003070500000000 ] - [ -0.0011513100000000, 0.0000331900000000, -0.0008565600000000 ] - [ -0.0004906700000000, -0.0000006200000000, -0.0005710200000000 ] - [ 0.0004521100000000, 0.0010458600000000, 0.0003878400000000 ] - [ -0.0002875500000000, -0.0010354400000000, -0.0003045100000000 ] - [ 0.0002206600000000, -0.0009925000000000, 0.0001930100000000 ] - [ 0.0006212800000000, 0.0006918000000000, 0.0000114400000000 ] - [ 0.0007664300000000, 0.0001682300000000, 0.0001408500000000 ] - [ -0.0007938100000000, 0.0000361600000000, -0.0006828400000000 ] - [ 0.0001263700000000, -0.0002060900000000, 0.0000129600000000 ] - [ -0.0011263600000000, -0.0001991400000000, -0.0002643500000000 ] - [ 0.0000311800000000, 0.0000810500000000, -0.0000829300000000 ] - [ 0.0002652000000000, -0.0000930300000000, -0.0001586900000000 ] - [ 0.0004668800000000, 0.0001540700000000, 0.0003178600000000 ] - [ 0.0008260800000000, -0.0033020000000000, -0.0032915700000000 ] - [ 0.0000509200000000, -0.0002363200000000, 0.0001677700000000 ] - [ 0.0009198300000000, 0.0003793900000000, -0.0005616000000000 ] - [ 0.0005922700000000, -0.0004177500000000, 0.0015271300000000 ] - [ 0.0008538800000000, 0.0013743600000000, 0.0021186200000000 ] - [ 0.0005804600000000, 0.0000444600000000, -0.0005512700000000 ] - [ -0.0007446400000000, 0.0004918400000000, -0.0005352500000000 ] - [ -0.0000501300000000, 0.0002437400000000, 0.0002971300000000 ] - [ -0.1098233400000000, 0.0142611800000000, 0.0258328100000000 ] - [ 0.0009552100000000, -0.0005849300000000, -0.0003926900000000 ] - [ 0.0034321400000000, 0.0000659400000000, -0.0016404600000000 ] - [ 0.0011373300000000, 0.0000526900000000, 0.0009478000000000 ] - [ -0.0005931900000000, 0.0006502400000000, 0.0006428400000000 ] - [ 0.0004590800000000, 0.0004348200000000, 0.0001010200000000 ] - [ -0.0004028300000000, 0.0004380200000000, -0.0006000800000000 ] - [ 0.0005941300000000, 0.0005679000000000, -0.0002816800000000 ] - [ 0.0008040200000000, 0.0011543000000000, 0.0004209300000000 ] - [ 0.0072882500000000, -0.0024766000000000, 0.0031889800000000 ] - [ 0.0003330400000000, -0.0006267900000000, 0.0006374800000000 ] - [ -0.0001972000000000, -0.0009893100000000, -0.0004180000000000 ] - [ 0.0080934800000000, 0.0028782700000000, -0.0032997200000000 ] - [ 0.0009606800000000, 0.0000632300000000, 0.0002068300000000 ] - [ 0.0009768900000000, -0.0006684600000000, -0.0004649100000000 ] - [ -0.0003216300000000, 0.0006876900000000, 0.0008868200000000 ] - [ -0.0002201800000000, 0.0002242400000000, 0.0002106000000000 ] - [ 0.0001766200000000, -0.0001373200000000, -0.0006209100000000 ] - [ -0.0000106500000000, -0.0000033200000000, -0.0000334600000000 ] - [ 0.0006047100000000, 0.0001561500000000, 0.0001666000000000 ] - [ 0.0001524400000000, -0.0009884800000000, 0.0003555100000000 ] - [ 0.0004619500000000, 0.0001891700000000, -0.0000777600000000 ] - [ -0.0001738300000000, -0.0003121800000000, -0.0004424700000000 ] - [ 0.0008094400000000, -0.0003836200000000, 0.0002809200000000 ] - [ -0.0000706800000000, 0.0003022500000000, -0.0003914800000000 ] - [ 0.0007634400000000, 0.0003433300000000, 0.0001595000000000 ] - [ -0.0004364500000000, 0.0003560400000000, -0.0003894100000000 ] - [ -0.0003395400000000, 0.0003441600000000, 0.0001846300000000 ] - [ 0.0006204200000000, -0.0006181900000000, -0.0004396500000000 ] - [ 0.0006180100000000, -0.0006103700000000, -0.0003758900000000 ] - [ -0.0013629600000000, -0.0006675000000000, 0.0005057400000000 ] - [ 0.0007103200000000, -0.0004045500000000, 0.0003341900000000 ] - [ -0.0005482800000000, 0.0005908800000000, -0.0000794900000000 ] - [ 0.0005312400000000, 0.0004381600000000, 0.0004334100000000 ] - [ -0.0000159800000000, 0.0004437700000000, -0.0004332000000000 ] - [ -0.0000173900000000, 0.0005450500000000, -0.0003042500000000 ]- atom: 85 displacement: [ -0.0099999856976940, 0.0000000000000000, -0.0000169128919651 ] forces: - [ -0.0026115400000000, -0.0032362500000000, 0.0014589800000000 ] - [ 0.0005294100000000, 0.0001955600000000, 0.0000135300000000 ] - [ -0.0001945000000000, -0.0002278800000000, -0.0001395200000000 ] - [ 0.0001784200000000, -0.0002120600000000, 0.0000653600000000 ] - [ -0.0017555100000000, 0.0004714800000000, 0.0010145800000000 ] - [ 0.0003575600000000, 0.0000657000000000, 0.0000872000000000 ] - [ -0.0002243600000000, 0.0001011600000000, -0.0005928100000000 ] - [ 0.0004177300000000, -0.0000557100000000, 0.0002887300000000 ] - [ -0.0021090900000000, -0.0018598800000000, 0.0013200700000000 ] - [ 0.0005312400000000, -0.0002791300000000, 0.0001257500000000 ] - [ -0.0001055800000000, -0.0004651400000000, -0.0004964300000000 ] - [ 0.0001113400000000, 0.0001189500000000, 0.0001722500000000 ] - [ -0.0005385900000000, 0.0000617800000000, 0.0003034800000000 ] - [ 0.0001571600000000, 0.0001634700000000, -0.0001568500000000 ] - [ 0.0000159900000000, 0.0000829000000000, -0.0002200100000000 ] - [ 0.0002771300000000, 0.0001558400000000, 0.0001599600000000 ] - [ -0.0016245900000000, -0.0009173300000000, -0.0021956100000000 ] - [ 0.0003919400000000, -0.0000949900000000, 0.0000890100000000 ] - [ 0.0014806600000000, -0.0004896200000000, -0.0001841000000000 ] - [ 0.0015186700000000, -0.0003323100000000, 0.0002564500000000 ] - [ 0.0001394200000000, 0.0002047700000000, -0.0001138100000000 ] - [ 0.0002621900000000, -0.0001066600000000, 0.0002141700000000 ] - [ -0.0005978800000000, -0.0002892600000000, -0.0007610200000000 ] - [ 0.0000712300000000, 0.0001429600000000, 0.0000650700000000 ] - [ 0.0002776700000000, 0.0000911400000000, 0.0000417500000000 ] - [ -0.0001818500000000, 0.0011258200000000, 0.0007373200000000 ] - [ 0.0000653600000000, -0.0001571800000000, 0.0001281500000000 ] - [ -0.0000486000000000, -0.0002898700000000, -0.0001926300000000 ] - [ 0.0004136600000000, 0.0000063000000000, 0.0001684700000000 ] - [ -0.0000188900000000, 0.0008126700000000, -0.0006262800000000 ] - [ 0.0001563700000000, -0.0001492100000000, -0.0000486600000000 ] - [ -0.0003037600000000, 0.0001874900000000, 0.0000663300000000 ] - [ 0.0005866700000000, 0.0000866600000000, 0.0002258300000000 ] - [ 0.0007494400000000, -0.0003747900000000, -0.0002519600000000 ] - [ -0.0008973600000000, -0.0003449500000000, 0.0001437500000000 ] - [ 0.0002096200000000, 0.0000062700000000, -0.0000420700000000 ] - [ -0.0002411700000000, 0.0001586700000000, -0.0011369800000000 ] - [ 0.0002723500000000, -0.0000031300000000, 0.0000605500000000 ] - [ 0.0001714200000000, 0.0000635000000000, -0.0001088400000000 ] - [ -0.0000921200000000, 0.0002334400000000, 0.0003326900000000 ] - [ -0.0000375300000000, 0.0000473200000000, -0.0001604400000000 ] - [ -0.0000068600000000, -0.0007924000000000, 0.0004592400000000 ] - [ -0.0007499600000000, -0.0006229600000000, 0.0002173400000000 ] - [ 0.0006595200000000, 0.0000098400000000, 0.0001104600000000 ] - [ 0.0000567600000000, 0.0001395600000000, -0.0002098600000000 ] - [ 0.0004185100000000, 0.0000161800000000, 0.0001093600000000 ] - [ -0.0003730900000000, 0.0000034100000000, 0.0003815100000000 ] - [ -0.0000809500000000, 0.0001018200000000, -0.0002524300000000 ] - [ -0.0789752200000000, 0.0142314800000000, 0.0191340100000000 ] - [ 0.0016674400000000, -0.0001312700000000, 0.0011215300000000 ] - [ 0.0015550100000000, 0.0011607200000000, -0.0008671400000000 ] - [ 0.0008511500000000, 0.0023234900000000, 0.0022383700000000 ] - [ 0.0002716600000000, 0.0000228700000000, 0.0004489500000000 ] - [ 0.0013083300000000, 0.0003451800000000, 0.0010620800000000 ] - [ -0.0014703700000000, 0.0012732700000000, 0.0005664400000000 ] - [ -0.0004257500000000, 0.0001144600000000, -0.0016399200000000 ] - [ 0.0017926600000000, -0.0000147500000000, 0.0001965600000000 ] - [ 0.0014614200000000, 0.0002884100000000, 0.0012603900000000 ] - [ -0.0028879200000000, -0.0000909800000000, -0.0016115000000000 ] - [ 0.0001761900000000, 0.0000864000000000, -0.0005289600000000 ] - [ 0.0005309900000000, -0.0001882000000000, 0.0004578300000000 ] - [ 0.0006471300000000, 0.0001372100000000, 0.0011391500000000 ] - [ -0.0012264300000000, -0.0001846300000000, -0.0013548100000000 ] - [ -0.0001254500000000, -0.0000502600000000, -0.0008064200000000 ] - [ 0.0004984200000000, 0.0019813100000000, 0.0005813200000000 ] - [ -0.0004534300000000, 0.0009429300000000, -0.0003811400000000 ] - [ 0.0002892300000000, -0.0009543600000000, 0.0002991500000000 ] - [ -0.0002191000000000, -0.0009957300000000, -0.0001993600000000 ] - [ 0.0000178100000000, -0.0007588300000000, 0.0002020000000000 ] - [ -0.0001320100000000, -0.0002380500000000, 0.0000725300000000 ] - [ 0.0001606900000000, -0.0001042000000000, 0.0004693500000000 ] - [ -0.0007590200000000, 0.0001348300000000, -0.0002258700000000 ] - [ 0.0004876200000000, 0.0002643400000000, 0.0000576000000000 ] - [ -0.0006647800000000, -0.0000102100000000, -0.0001309600000000 ] - [ 0.0003695600000000, 0.0001638700000000, 0.0003720200000000 ] - [ 0.0001660600000000, -0.0000824600000000, -0.0001049300000000 ] - [ -0.0016220300000000, 0.0026447600000000, 0.0031339900000000 ] - [ -0.0008570700000000, -0.0003872800000000, -0.0002896300000000 ] - [ -0.0001134100000000, -0.0010070500000000, 0.0006865800000000 ] - [ 0.0002129200000000, -0.0002027600000000, -0.0013975800000000 ] - [ -0.0000441500000000, -0.0007562100000000, -0.0020039900000000 ] - [ 0.0002221400000000, 0.0005788600000000, 0.0006719300000000 ] - [ -0.0000619600000000, 0.0001355600000000, 0.0004073100000000 ] - [ -0.0007565300000000, 0.0003798300000000, -0.0004193200000000 ] - [ 0.1059962600000000, -0.0141542500000000, -0.0252812600000000 ] - [ -0.0009417200000000, -0.0003942200000000, -0.0003256500000000 ] - [ -0.0034531000000000, -0.0010429800000000, 0.0023764900000000 ] - [ -0.0011498800000000, -0.0010286100000000, -0.0002274000000000 ] - [ 0.0005818100000000, 0.0003287900000000, 0.0000758600000000 ] - [ -0.0004719700000000, 0.0005442500000000, 0.0006168300000000 ] - [ 0.0004163200000000, 0.0005416300000000, -0.0001201000000000 ] - [ -0.0005812300000000, 0.0004109200000000, -0.0004369200000000 ] - [ -0.0008053300000000, 0.0008338500000000, -0.0004157900000000 ] - [ -0.0071952200000000, 0.0044050100000000, -0.0031326200000000 ] - [ -0.0003319000000000, -0.0013630400000000, -0.0006447900000000 ] - [ 0.0001975700000000, -0.0009977800000000, 0.0004094800000000 ] - [ -0.0073273400000000, -0.0028874700000000, 0.0034510800000000 ] - [ -0.0003273900000000, -0.0001339400000000, 0.0000065500000000 ] - [ -0.0016146000000000, 0.0006020700000000, 0.0002530700000000 ] - [ -0.0003226000000000, -0.0007530600000000, -0.0010992900000000 ] - [ -0.0004130500000000, -0.0001541900000000, -0.0004238800000000 ] - [ -0.0008101300000000, 0.0002087000000000, 0.0004067300000000 ] - [ 0.0006435400000000, 0.0000745400000000, 0.0002457700000000 ] - [ 0.0000293900000000, -0.0000857100000000, 0.0000466300000000 ] - [ -0.0009573500000000, 0.0003726900000000, -0.0004772100000000 ] - [ -0.0012638000000000, -0.0008095300000000, -0.0000440400000000 ] - [ 0.0009803000000000, -0.0003141000000000, 0.0005611900000000 ] - [ -0.0000027400000000, -0.0002396600000000, -0.0001589900000000 ] - [ 0.0008749400000000, 0.0003196000000000, 0.0005127100000000 ] - [ 0.0000437500000000, 0.0002803200000000, -0.0000383300000000 ] - [ -0.0003689100000000, 0.0002675400000000, 0.0002679600000000 ] - [ -0.0004676400000000, 0.0002788200000000, -0.0003060300000000 ] - [ -0.0006028500000000, -0.0003619100000000, -0.0002771400000000 ] - [ -0.0006049000000000, -0.0003666800000000, -0.0003422000000000 ] - [ 0.0013471800000000, -0.0003124200000000, 0.0002128400000000 ] - [ -0.0007215500000000, -0.0005740000000000, 0.0003844000000000 ] - [ 0.0005325200000000, 0.0003881100000000, 0.0007953400000000 ] - [ -0.0005437700000000, 0.0005410400000000, 0.0002847700000000 ] - [ 0.0000305200000000, 0.0005353000000000, -0.0002856700000000 ] - [ 0.0000294200000000, 0.0004338500000000, -0.0004149800000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0038626800000000, 0.0085018900000000, -0.0034381700000000 ] - [ 0.0001714300000000, 0.0002000700000000, -0.0000236900000000 ] - [ -0.0000377100000000, -0.0000558200000000, -0.0000380000000000 ] - [ 0.0000270200000000, -0.0001976300000000, 0.0000181100000000 ] - [ -0.0002134100000000, 0.0017025600000000, 0.0015692000000000 ] - [ 0.0000329900000000, -0.0000010600000000, 0.0000253500000000 ] - [ -0.0000873400000000, 0.0000672200000000, -0.0000774800000000 ] - [ 0.0001019200000000, 0.0000027500000000, 0.0000548800000000 ] - [ 0.0014462800000000, 0.0053809100000000, -0.0031983300000000 ] - [ 0.0000925900000000, -0.0001123800000000, 0.0000494800000000 ] - [ -0.0000695900000000, -0.0001637900000000, -0.0001503200000000 ] - [ -0.0001872400000000, -0.0000845000000000, -0.0000230600000000 ] - [ -0.0001213500000000, -0.0000466900000000, -0.0001968300000000 ] - [ -0.0000241100000000, 0.0000398800000000, 0.0000216700000000 ] - [ 0.0001021300000000, 0.0000329700000000, 0.0000648800000000 ] - [ 0.0001265600000000, 0.0001151800000000, 0.0000651800000000 ] - [ 0.0003667000000000, 0.0013726800000000, 0.0030599100000000 ] - [ -0.0000645600000000, -0.0000560200000000, -0.0000177700000000 ] - [ 0.0002030600000000, -0.0001872500000000, -0.0000721300000000 ] - [ -0.0003487900000000, 0.0001847300000000, -0.0002579900000000 ] - [ 0.0002311000000000, 0.0000596300000000, -0.0000446700000000 ] - [ 0.0002486200000000, -0.0000016500000000, 0.0000955600000000 ] - [ -0.0004258000000000, -0.0004090700000000, -0.0005535100000000 ] - [ -0.0002265500000000, 0.0000737900000000, -0.0000004700000000 ] - [ 0.0000494200000000, 0.0001865800000000, 0.0000326200000000 ] - [ -0.0006570400000000, -0.0004552200000000, -0.0004816600000000 ] - [ 0.0000192000000000, -0.0002609600000000, 0.0000009000000000 ] - [ -0.0000638900000000, -0.0003481000000000, -0.0000539000000000 ] - [ 0.0000763900000000, -0.0000040500000000, 0.0000324700000000 ] - [ -0.0000624400000000, -0.0005499000000000, 0.0001854200000000 ] - [ 0.0000375700000000, -0.0000438300000000, -0.0000137300000000 ] - [ -0.0000675100000000, -0.0000262000000000, -0.0000040900000000 ] - [ -0.0000765900000000, -0.0001022700000000, 0.0000685900000000 ] - [ 0.0007391800000000, -0.0003041700000000, 0.0001208000000000 ] - [ -0.0001064300000000, -0.0004294200000000, 0.0003909900000000 ] - [ -0.0000454600000000, -0.0001169000000000, -0.0000624700000000 ] - [ 0.0000629900000000, 0.0010063200000000, 0.0001575400000000 ] - [ -0.0001409000000000, 0.0001444800000000, -0.0000364600000000 ] - [ 0.0001521000000000, 0.0001534400000000, 0.0000063100000000 ] - [ 0.0000885400000000, 0.0002595700000000, 0.0000278800000000 ] - [ -0.0002367200000000, -0.0001062200000000, -0.0000319500000000 ] - [ -0.0001574600000000, -0.0003981300000000, 0.0001096300000000 ] - [ 0.0004356700000000, -0.0012275100000000, 0.0000115500000000 ] - [ 0.0002897000000000, -0.0000745900000000, 0.0000368800000000 ] - [ 0.0001714500000000, 0.0001726900000000, 0.0000265000000000 ] - [ 0.0002530700000000, 0.0000981400000000, 0.0000321600000000 ] - [ -0.0001205500000000, 0.0001407300000000, -0.0000050400000000 ] - [ -0.0002768100000000, 0.0001496600000000, 0.0000158800000000 ] - [ -0.0151593500000000, 0.0153571100000000, 0.0056123800000000 ] - [ 0.0007638800000000, -0.0000073600000000, 0.0009262700000000 ] - [ -0.0001833800000000, 0.0003834300000000, -0.0006204600000000 ] - [ -0.0003886800000000, 0.0024927300000000, 0.0012182200000000 ] - [ 0.0006335500000000, -0.0000054600000000, 0.0007678800000000 ] - [ 0.0006817700000000, -0.0000222400000000, 0.0007822900000000 ] - [ -0.0008470400000000, 0.0000380800000000, -0.0008107600000000 ] - [ -0.0002676300000000, 0.0004333900000000, -0.0008226600000000 ] - [ 0.0000684500000000, -0.0018548100000000, 0.0022684000000000 ] - [ 0.0008294600000000, -0.0002447000000000, 0.0005042400000000 ] - [ -0.0012754300000000, -0.0007589900000000, -0.0014007600000000 ] - [ -0.0005531100000000, -0.0000817100000000, -0.0008740300000000 ] - [ 0.0007303300000000, -0.0000538100000000, 0.0008651700000000 ] - [ 0.0005942500000000, -0.0000239300000000, 0.0008823100000000 ] - [ -0.0007318600000000, -0.0004624700000000, -0.0008805200000000 ] - [ -0.0006030300000000, -0.0000003000000000, -0.0007941000000000 ] - [ -0.0006179600000000, 0.0028815200000000, 0.0001694900000000 ] - [ -0.0000511300000000, 0.0010321400000000, 0.0000308600000000 ] - [ -0.0000381700000000, -0.0008969400000000, -0.0000338500000000 ] - [ -0.0000158200000000, -0.0009904600000000, -0.0000340200000000 ] - [ 0.0015321400000000, 0.0018986900000000, -0.0004146400000000 ] - [ 0.0002640800000000, 0.0001063300000000, 0.0001425900000000 ] - [ -0.0001582900000000, 0.0007473500000000, -0.0001375900000000 ] - [ -0.0003965700000000, 0.0000489800000000, -0.0001031600000000 ] - [ -0.0001580400000000, 0.0001059200000000, -0.0007005300000000 ] - [ -0.0003397000000000, -0.0000029000000000, -0.0001259200000000 ] - [ 0.0002886900000000, 0.0000475600000000, 0.0000946200000000 ] - [ 0.0003562000000000, -0.0000114100000000, 0.0001122900000000 ] - [ -0.0053738100000000, 0.0009541000000000, 0.0042069000000000 ] - [ -0.0004326800000000, -0.0003112800000000, -0.0001244400000000 ] - [ 0.0003053000000000, -0.0005186800000000, 0.0001739300000000 ] - [ 0.0003275300000000, -0.0004126400000000, -0.0006191800000000 ] - [ 0.0006372600000000, 0.0000960100000000, 0.0001144300000000 ] - [ 0.0000465600000000, -0.0001496300000000, -0.0000912000000000 ] - [ -0.0003267300000000, 0.0002251400000000, -0.0000753500000000 ] - [ -0.0004431600000000, 0.0003169400000000, -0.0000568600000000 ] - [ 0.0143279000000000, -0.0365691200000000, -0.0040618200000000 ] - [ -0.0000883300000000, -0.0004908200000000, -0.0003560300000000 ] - [ -0.0005706500000000, -0.0010414300000000, 0.0005942800000000 ] - [ -0.0005491900000000, -0.0011911100000000, 0.0001240100000000 ] - [ 0.0001528100000000, 0.0004880900000000, 0.0004912500000000 ] - [ -0.0000641400000000, 0.0003523400000000, 0.0002807100000000 ] - [ 0.0000609500000000, 0.0004885000000000, -0.0002466200000000 ] - [ -0.0000708200000000, 0.0004910500000000, -0.0003612200000000 ] - [ -0.0001043800000000, 0.0009450400000000, -0.0000829000000000 ] - [ -0.0050258700000000, 0.0006007000000000, -0.0021645500000000 ] - [ 0.0000237500000000, -0.0010112600000000, 0.0000023100000000 ] - [ -0.0000453700000000, -0.0010357200000000, 0.0000550600000000 ] - [ 0.0072524700000000, -0.0003438400000000, -0.0021686600000000 ] - [ 0.0002532800000000, -0.0000547300000000, 0.0000601900000000 ] - [ -0.0006336900000000, 0.0000962500000000, -0.0000839200000000 ] - [ 0.0004048300000000, -0.0008220800000000, 0.0001096600000000 ] - [ -0.0002196600000000, 0.0001098500000000, -0.0000974100000000 ] - [ -0.0008496600000000, 0.0002703200000000, 0.0002056200000000 ] - [ 0.0003752300000000, 0.0000815300000000, 0.0001407300000000 ] - [ 0.0002688900000000, 0.0000543300000000, 0.0001451200000000 ] - [ -0.0007573300000000, 0.0009956700000000, -0.0001213200000000 ] - [ -0.0001296100000000, 0.0001145800000000, -0.0000030900000000 ] - [ 0.0004716100000000, -0.0000517200000000, 0.0002736200000000 ] - [ 0.0003358100000000, -0.0003067400000000, 0.0000663300000000 ] - [ 0.0004508600000000, 0.0007565200000000, -0.0000305000000000 ] - [ 0.0004116200000000, 0.0003215100000000, 0.0000051700000000 ] - [ -0.0004248400000000, 0.0003662200000000, -0.0000556300000000 ] - [ -0.0004059900000000, 0.0003486600000000, -0.0000927100000000 ] - [ -0.0001131500000000, -0.0000884700000000, -0.0005889700000000 ] - [ -0.0001211700000000, -0.0000885500000000, -0.0002687100000000 ] - [ 0.0001703400000000, -0.0000381900000000, 0.0003724900000000 ] - [ -0.0000947300000000, -0.0004690800000000, 0.0003728100000000 ] - [ 0.0000931400000000, 0.0005995300000000, 0.0002270800000000 ] - [ -0.0000606100000000, 0.0004794200000000, 0.0003370600000000 ] - [ -0.0000467400000000, 0.0005023500000000, -0.0003709300000000 ] - [ 0.0000544200000000, 0.0005021600000000, -0.0003593500000000 ]- atom: 85 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0040432100000000, -0.0082358500000000, 0.0035724200000000 ] - [ -0.0001696900000000, 0.0002518100000000, 0.0000236000000000 ] - [ 0.0000372700000000, -0.0003957700000000, 0.0000367900000000 ] - [ -0.0000266200000000, -0.0002542900000000, -0.0000177700000000 ] - [ 0.0002008600000000, -0.0017051600000000, -0.0016145200000000 ] - [ -0.0000318300000000, 0.0000015300000000, -0.0000250000000000 ] - [ 0.0000844300000000, -0.0000657000000000, 0.0000746200000000 ] - [ -0.0001005000000000, -0.0000026900000000, -0.0000543300000000 ] - [ -0.0011799800000000, -0.0054116800000000, 0.0031376200000000 ] - [ 0.0001311100000000, -0.0001505700000000, 0.0000608300000000 ] - [ -0.0001529600000000, -0.0000970100000000, 0.0000373900000000 ] - [ -0.0000332100000000, -0.0001760400000000, -0.0000851000000000 ] - [ -0.0001037500000000, 0.0003050500000000, 0.0000821000000000 ] - [ -0.0001978900000000, 0.0002223900000000, -0.0001333300000000 ] - [ 0.0001207100000000, 0.0002241900000000, 0.0000482900000000 ] - [ 0.0000943900000000, 0.0001469900000000, 0.0000418600000000 ] - [ -0.0008164700000000, -0.0015737800000000, -0.0030917700000000 ] - [ -0.0003885600000000, -0.0001195000000000, -0.0000331500000000 ] - [ 0.0002560800000000, -0.0000063300000000, 0.0001405100000000 ] - [ 0.0008018200000000, -0.0003611800000000, 0.0003171500000000 ] - [ 0.0002225600000000, 0.0001183000000000, 0.0000942200000000 ] - [ 0.0002053400000000, 0.0001758100000000, -0.0000434400000000 ] - [ -0.0000221300000000, 0.0005840600000000, 0.0004959500000000 ] - [ -0.0002298500000000, 0.0000965500000000, -0.0000502700000000 ] - [ -0.0000485400000000, 0.0002638500000000, -0.0000319700000000 ] - [ 0.0006506500000000, 0.0009072800000000, 0.0004839600000000 ] - [ -0.0000192700000000, -0.0001903400000000, -0.0000008200000000 ] - [ 0.0000639300000000, -0.0001029800000000, 0.0000535500000000 ] - [ -0.0000758300000000, 0.0000039700000000, -0.0000318900000000 ] - [ 0.0000629000000000, 0.0005538700000000, -0.0001883500000000 ] - [ -0.0000370800000000, 0.0000430100000000, 0.0000129400000000 ] - [ 0.0000667100000000, 0.0000269300000000, 0.0000044600000000 ] - [ 0.0002985600000000, -0.0001581100000000, 0.0000439700000000 ] - [ -0.0005117600000000, 0.0000461200000000, -0.0000061900000000 ] - [ -0.0001185600000000, 0.0001702400000000, -0.0005034300000000 ] - [ -0.0001723300000000, -0.0001450400000000, -0.0000436200000000 ] - [ -0.0002861300000000, -0.0007508500000000, -0.0002776700000000 ] - [ -0.0000812000000000, 0.0001167100000000, -0.0000742900000000 ] - [ 0.0000693700000000, 0.0001083200000000, 0.0000991300000000 ] - [ 0.0001327700000000, -0.0000002400000000, 0.0000836200000000 ] - [ -0.0002196800000000, -0.0000654700000000, -0.0000195200000000 ] - [ -0.0002913500000000, 0.0002180400000000, -0.0001628000000000 ] - [ 0.0000060200000000, 0.0010525100000000, 0.0000483700000000 ] - [ 0.0001700500000000, -0.0000928400000000, 0.0000148500000000 ] - [ 0.0002786400000000, 0.0000027000000000, 0.0000242700000000 ] - [ 0.0002041200000000, 0.0000758800000000, 0.0000187300000000 ] - [ -0.0003323400000000, 0.0000311300000000, -0.0000477200000000 ] - [ -0.0001753800000000, 0.0000219100000000, -0.0000684600000000 ] - [ 0.0163439900000000, -0.0152008100000000, -0.0039217400000000 ] - [ 0.0005196200000000, 0.0000250900000000, 0.0007372900000000 ] - [ -0.0010796400000000, -0.0003603600000000, -0.0010292200000000 ] - [ -0.0008821700000000, -0.0024716900000000, -0.0028734200000000 ] - [ 0.0006457500000000, -0.0000132800000000, 0.0008923300000000 ] - [ 0.0006008800000000, 0.0000034700000000, 0.0008774400000000 ] - [ -0.0004350500000000, -0.0000545700000000, -0.0008486400000000 ] - [ -0.0010110700000000, -0.0004511700000000, -0.0008403800000000 ] - [ 0.0012063900000000, 0.0018706200000000, -0.0006130100000000 ] - [ 0.0004545300000000, 0.0002651600000000, 0.0011582400000000 ] - [ -0.0000060800000000, 0.0007764400000000, -0.0002579300000000 ] - [ -0.0007241300000000, 0.0001013000000000, -0.0007851500000000 ] - [ 0.0005497700000000, 0.0000336700000000, 0.0007929300000000 ] - [ 0.0006867600000000, 0.0000055100000000, 0.0007791900000000 ] - [ -0.0005473200000000, 0.0004468100000000, -0.0007822600000000 ] - [ -0.0006753700000000, -0.0000188000000000, -0.0008663700000000 ] - [ 0.0006039700000000, -0.0008845300000000, -0.0001581600000000 ] - [ 0.0000474200000000, 0.0009538800000000, -0.0000270100000000 ] - [ 0.0000408700000000, -0.0010892900000000, 0.0000299700000000 ] - [ 0.0000168900000000, -0.0009951200000000, 0.0000273200000000 ] - [ -0.0008988800000000, -0.0019713800000000, 0.0006346000000000 ] - [ 0.0003695100000000, -0.0001790700000000, 0.0000747000000000 ] - [ -0.0004756900000000, -0.0008202700000000, -0.0000809400000000 ] - [ -0.0002407200000000, -0.0001202300000000, -0.0001147100000000 ] - [ -0.0004773500000000, -0.0000373200000000, 0.0004855200000000 ] - [ -0.0002972000000000, 0.0000746400000000, -0.0000917700000000 ] - [ 0.0003471200000000, 0.0000256400000000, 0.0001246300000000 ] - [ 0.0002783500000000, 0.0000833500000000, 0.0001045800000000 ] - [ 0.0046001600000000, -0.0015746300000000, -0.0043653500000000 ] - [ -0.0003730600000000, -0.0003135200000000, 0.0000069700000000 ] - [ 0.0004928100000000, -0.0001151200000000, -0.0000520400000000 ] - [ 0.0004759300000000, -0.0002117300000000, 0.0007303300000000 ] - [ 0.0001692800000000, 0.0005253800000000, -0.0000015900000000 ] - [ 0.0007573000000000, 0.0007748900000000, 0.0002085200000000 ] - [ -0.0004770200000000, 0.0003986200000000, -0.0000387800000000 ] - [ -0.0003631500000000, 0.0003075200000000, -0.0000582500000000 ] - [ -0.0140782100000000, 0.0354532500000000, 0.0033939600000000 ] - [ 0.0001020700000000, -0.0004886800000000, -0.0003583900000000 ] - [ 0.0005393600000000, 0.0000504200000000, 0.0001115000000000 ] - [ 0.0005315700000000, 0.0002121300000000, 0.0005894200000000 ] - [ -0.0001677600000000, 0.0004919700000000, 0.0002231300000000 ] - [ 0.0000455100000000, 0.0006277600000000, 0.0004338200000000 ] - [ -0.0000429100000000, 0.0004914300000000, -0.0004672600000000 ] - [ 0.0000855200000000, 0.0004889500000000, -0.0003529100000000 ] - [ 0.0000984900000000, 0.0010396100000000, 0.0000855200000000 ] - [ 0.0050319200000000, 0.0014059800000000, 0.0021830500000000 ] - [ -0.0000222100000000, -0.0009748100000000, -0.0000086700000000 ] - [ 0.0000475700000000, -0.0009498500000000, -0.0000599600000000 ] - [ -0.0066175200000000, 0.0002561800000000, 0.0023827200000000 ] - [ 0.0003799900000000, -0.0000168200000000, 0.0001558500000000 ] - [ -0.0000094800000000, -0.0001621900000000, -0.0001326500000000 ] - [ -0.0010393100000000, 0.0007465200000000, -0.0003298000000000 ] - [ -0.0004154700000000, -0.0000381900000000, -0.0001205600000000 ] - [ 0.0002124200000000, -0.0001989100000000, -0.0004211000000000 ] - [ 0.0002610200000000, -0.0000096700000000, 0.0000768200000000 ] - [ 0.0003647100000000, 0.0000170700000000, 0.0000731200000000 ] - [ -0.0000490600000000, -0.0016182000000000, 0.0000037200000000 ] - [ -0.0006793100000000, -0.0007406800000000, -0.0001120600000000 ] - [ 0.0003348300000000, -0.0005708200000000, -0.0001575000000000 ] - [ 0.0004673500000000, -0.0003168400000000, 0.0000481100000000 ] - [ 0.0003553600000000, -0.0001319600000000, 0.0001476600000000 ] - [ 0.0003922500000000, 0.0003029700000000, 0.0001098700000000 ] - [ -0.0003796600000000, 0.0002577500000000, -0.0000575600000000 ] - [ -0.0003995600000000, 0.0002753600000000, -0.0000231800000000 ] - [ 0.0001292200000000, -0.0008907300000000, -0.0001252300000000 ] - [ 0.0001348400000000, -0.0008908600000000, -0.0004454800000000 ] - [ -0.0001840000000000, -0.0009404700000000, 0.0003410800000000 ] - [ 0.0000754600000000, -0.0005110300000000, 0.0003413500000000 ] - [ -0.0001094900000000, 0.0003800200000000, 0.0004889700000000 ] - [ 0.0000428400000000, 0.0005008800000000, 0.0003767900000000 ] - [ 0.0000637800000000, 0.0004778800000000, -0.0003424900000000 ] - [ -0.0000377200000000, 0.0004777100000000, -0.0003552500000000 ]- atom: 85 displacement: [ -0.0025106786449309, 0.0000000000000000, 0.0096796948682222 ] forces: - [ -0.0022145200000000, -0.0036592000000000, 0.0022925400000000 ] - [ -0.0000014200000000, 0.0003123900000000, 0.0000861900000000 ] - [ -0.0000348100000000, -0.0003788500000000, -0.0003725000000000 ] - [ 0.0000585600000000, -0.0001629500000000, -0.0000695900000000 ] - [ -0.0008141500000000, 0.0014773300000000, 0.0036613900000000 ] - [ 0.0001874000000000, 0.0000238800000000, 0.0000950300000000 ] - [ 0.0000970000000000, 0.0000565400000000, -0.0005069200000000 ] - [ -0.0000191400000000, 0.0000169800000000, -0.0000253000000000 ] - [ -0.0015280400000000, -0.0038022200000000, 0.0034655200000000 ] - [ 0.0002891900000000, -0.0002150100000000, 0.0001212900000000 ] - [ 0.0000240400000000, -0.0003569900000000, -0.0003478500000000 ] - [ -0.0002857600000000, -0.0002314000000000, -0.0000314300000000 ] - [ -0.0003703700000000, 0.0000990000000000, 0.0000882100000000 ] - [ 0.0001151900000000, 0.0001201800000000, -0.0000594900000000 ] - [ 0.0001999700000000, 0.0000972700000000, -0.0003108400000000 ] - [ 0.0001097100000000, 0.0001138100000000, 0.0000331000000000 ] - [ 0.0008378700000000, 0.0024401500000000, 0.0080155000000000 ] - [ -0.0000806000000000, -0.0000998500000000, 0.0000052500000000 ] - [ 0.0015581500000000, -0.0005626800000000, 0.0005671100000000 ] - [ 0.0009813300000000, -0.0003842000000000, 0.0003772300000000 ] - [ 0.0001958700000000, 0.0001652300000000, -0.0002177300000000 ] - [ 0.0002177100000000, 0.0000555000000000, -0.0001144600000000 ] - [ -0.0004515100000000, -0.0002775100000000, -0.0009533600000000 ] - [ -0.0001808200000000, 0.0000955100000000, -0.0000035300000000 ] - [ 0.0001146200000000, 0.0001194900000000, 0.0000803500000000 ] - [ -0.0004834800000000, 0.0003258700000000, 0.0007925800000000 ] - [ -0.0000232900000000, -0.0002267900000000, -0.0000205600000000 ] - [ 0.0000395900000000, -0.0002474500000000, -0.0003017400000000 ] - [ 0.0000542500000000, -0.0000256600000000, 0.0001050300000000 ] - [ 0.0001202600000000, 0.0003051400000000, -0.0001783100000000 ] - [ 0.0000320000000000, -0.0000982000000000, -0.0001019300000000 ] - [ -0.0001255800000000, -0.0000875200000000, -0.0001554400000000 ] - [ 0.0001399200000000, -0.0001277800000000, 0.0002759800000000 ] - [ 0.0009804200000000, -0.0002119000000000, 0.0007013400000000 ] - [ -0.0005918400000000, 0.0003561400000000, -0.0006090200000000 ] - [ 0.0000214500000000, -0.0000716800000000, -0.0000981500000000 ] - [ 0.0002652700000000, 0.0004569700000000, -0.0007370600000000 ] - [ -0.0001640500000000, 0.0001555200000000, 0.0000097700000000 ] - [ 0.0001404300000000, 0.0000970800000000, -0.0001508200000000 ] - [ 0.0000424200000000, 0.0001597400000000, -0.0001690600000000 ] - [ -0.0000213600000000, 0.0000315200000000, -0.0000567700000000 ] - [ -0.0003302600000000, 0.0000205100000000, 0.0000437600000000 ] - [ -0.0002455700000000, -0.0004602800000000, 0.0009020700000000 ] - [ 0.0004006800000000, -0.0000320500000000, 0.0001106000000000 ] - [ 0.0002613600000000, 0.0000414500000000, -0.0003527600000000 ] - [ 0.0002024600000000, 0.0000792400000000, -0.0000134900000000 ] - [ -0.0005269700000000, 0.0001901300000000, -0.0000252100000000 ] - [ -0.0000798100000000, 0.0001082800000000, -0.0001935000000000 ] - [ -0.0376001800000000, 0.0078460000000000, 0.0233503500000000 ] - [ 0.0009759900000000, -0.0000860900000000, 0.0011940600000000 ] - [ 0.0008963000000000, 0.0009133300000000, -0.0012795400000000 ] - [ -0.0011385800000000, 0.0006833900000000, -0.0008279100000000 ] - [ 0.0007229400000000, 0.0005669700000000, -0.0000643300000000 ] - [ 0.0006601400000000, 0.0000034600000000, 0.0006508700000000 ] - [ -0.0010596200000000, 0.0000091100000000, -0.0008327100000000 ] - [ -0.0003614900000000, 0.0005927900000000, -0.0015537800000000 ] - [ 0.0009740400000000, -0.0002657800000000, 0.0017594700000000 ] - [ 0.0008929900000000, 0.0001897500000000, 0.0011935500000000 ] - [ -0.0015630700000000, 0.0001849200000000, -0.0007645900000000 ] - [ -0.0003694500000000, 0.0001381000000000, -0.0006011800000000 ] - [ 0.0004644400000000, -0.0002220800000000, 0.0002120800000000 ] - [ 0.0007358800000000, -0.0000253800000000, 0.0006843400000000 ] - [ 0.0000848300000000, 0.0012080500000000, -0.0012786100000000 ] - [ -0.0006194000000000, 0.0000532200000000, -0.0008909800000000 ] - [ -0.0000706400000000, 0.0017447500000000, -0.0004581700000000 ] - [ -0.0002077300000000, 0.0009908300000000, -0.0002530100000000 ] - [ 0.0001588700000000, -0.0013058500000000, 0.0005469900000000 ] - [ -0.0000096600000000, -0.0009747100000000, 0.0000631600000000 ] - [ 0.0005472600000000, 0.0000980800000000, -0.0005298200000000 ] - [ 0.0001450500000000, -0.0001473300000000, -0.0000353100000000 ] - [ -0.0003448500000000, -0.0004449200000000, 0.0002142700000000 ] - [ -0.0003745500000000, -0.0000806600000000, -0.0001722700000000 ] - [ -0.0007200000000000, -0.0011127900000000, 0.0010502600000000 ] - [ -0.0004245400000000, -0.0000190200000000, -0.0000833600000000 ] - [ 0.0002631600000000, 0.0001793400000000, 0.0005346900000000 ] - [ 0.0003311900000000, 0.0000680200000000, 0.0002608100000000 ] - [ -0.0065131600000000, 0.0048346500000000, 0.0024441500000000 ] - [ -0.0004817700000000, -0.0003697900000000, -0.0003362900000000 ] - [ 0.0000880600000000, -0.0006525000000000, 0.0004232100000000 ] - [ 0.0004424100000000, -0.0004269900000000, -0.0000943800000000 ] - [ 0.0010376000000000, 0.0002512900000000, 0.0000228200000000 ] - [ 0.0001360400000000, 0.0002826200000000, 0.0004808900000000 ] - [ -0.0003956900000000, -0.0002611500000000, 0.0011125400000000 ] - [ -0.0004532800000000, 0.0002505500000000, 0.0000839700000000 ] - [ 0.0514422100000000, -0.0076049700000000, -0.0447863800000000 ] - [ -0.0002638300000000, -0.0004647500000000, -0.0004771500000000 ] - [ -0.0028317200000000, -0.0008597700000000, 0.0021641500000000 ] - [ 0.0002748100000000, -0.0004014400000000, 0.0001000100000000 ] - [ 0.0004139900000000, 0.0005802400000000, 0.0005184800000000 ] - [ -0.0003734000000000, 0.0004301100000000, 0.0005984200000000 ] - [ -0.0001242200000000, 0.0003960600000000, 0.0001269900000000 ] - [ -0.0000658200000000, 0.0004747900000000, -0.0002727000000000 ] - [ -0.0005391900000000, 0.0008072800000000, -0.0003241600000000 ] - [ 0.0026694400000000, -0.0000112700000000, -0.0010405900000000 ] - [ 0.0000900100000000, -0.0010372000000000, 0.0001022400000000 ] - [ 0.0001358200000000, -0.0011698300000000, 0.0005529800000000 ] - [ -0.0051784700000000, -0.0017329500000000, -0.0008866500000000 ] - [ 0.0001473800000000, -0.0000269100000000, -0.0000693200000000 ] - [ -0.0011301400000000, 0.0003486700000000, 0.0001828200000000 ] - [ 0.0009643600000000, -0.0002041300000000, 0.0001021800000000 ] - [ -0.0002073800000000, 0.0001459000000000, -0.0001839400000000 ] - [ -0.0011064700000000, 0.0001747100000000, 0.0005722500000000 ] - [ 0.0003725700000000, -0.0000006600000000, 0.0004382600000000 ] - [ 0.0002544900000000, 0.0000235200000000, 0.0002111800000000 ] - [ -0.0003264300000000, -0.0002524900000000, -0.0005945400000000 ] - [ -0.0008340000000000, -0.0006855300000000, -0.0002180700000000 ] - [ 0.0004814900000000, -0.0000496700000000, 0.0004023700000000 ] - [ 0.0002830300000000, -0.0002337100000000, -0.0000163800000000 ] - [ 0.0004619200000000, 0.0002322200000000, 0.0004082900000000 ] - [ 0.0003024700000000, 0.0003045100000000, 0.0000459500000000 ] - [ -0.0004094300000000, 0.0002289100000000, 0.0004037100000000 ] - [ -0.0003877200000000, 0.0003201200000000, 0.0000954700000000 ] - [ -0.0001626600000000, -0.0003720600000000, -0.0006607400000000 ] - [ -0.0002246600000000, -0.0006836500000000, -0.0006748500000000 ] - [ 0.0004768800000000, -0.0004605200000000, 0.0001717700000000 ] - [ -0.0002108800000000, -0.0005262600000000, 0.0003322600000000 ] - [ -0.0002948400000000, 0.0003380000000000, 0.0006927500000000 ] - [ -0.0000691900000000, 0.0004839000000000, 0.0003708000000000 ] - [ 0.0000649500000000, 0.0005037200000000, -0.0001170800000000 ] - [ -0.0000586200000000, 0.0004902100000000, -0.0001501200000000 ]- atom: 85 displacement: [ 0.0025106786449309, 0.0000000000000000, -0.0096796948682222 ] forces: - [ 0.0021639300000000, 0.0040300400000000, -0.0022882400000000 ] - [ 0.0000021300000000, 0.0001389400000000, -0.0000868000000000 ] - [ 0.0000355200000000, -0.0000735900000000, 0.0003717100000000 ] - [ -0.0000589700000000, -0.0002876800000000, 0.0000696900000000 ] - [ 0.0007866500000000, -0.0015754300000000, -0.0038226500000000 ] - [ -0.0001874800000000, -0.0000235600000000, -0.0000952000000000 ] - [ -0.0000963500000000, -0.0000554900000000, 0.0005040100000000 ] - [ 0.0000192500000000, -0.0000167300000000, 0.0000251600000000 ] - [ 0.0017666900000000, 0.0036530500000000, -0.0033781700000000 ] - [ -0.0000664700000000, -0.0000454300000000, -0.0000093000000000 ] - [ -0.0002455000000000, 0.0000974900000000, 0.0002348100000000 ] - [ 0.0000644900000000, -0.0000286400000000, -0.0000774900000000 ] - [ 0.0001472500000000, 0.0001597500000000, -0.0002056400000000 ] - [ -0.0003388200000000, 0.0001414300000000, -0.0000537300000000 ] - [ 0.0000228200000000, 0.0001610300000000, 0.0004227900000000 ] - [ 0.0001114400000000, 0.0001468200000000, 0.0000757300000000 ] - [ -0.0012324400000000, -0.0024694800000000, -0.0077333200000000 ] - [ -0.0003686800000000, -0.0000785800000000, -0.0000621600000000 ] - [ -0.0011035000000000, 0.0003795000000000, -0.0004874100000000 ] - [ -0.0005373000000000, 0.0002092100000000, -0.0003189200000000 ] - [ 0.0002516800000000, 0.0000133800000000, 0.0002725300000000 ] - [ 0.0002440000000000, 0.0001116900000000, 0.0001622100000000 ] - [ 0.0000093500000000, 0.0004541600000000, 0.0008957700000000 ] - [ -0.0002804000000000, 0.0000681700000000, -0.0000481400000000 ] - [ -0.0001141900000000, 0.0003310200000000, -0.0000801100000000 ] - [ 0.0004858100000000, 0.0001268700000000, -0.0007919700000000 ] - [ 0.0000233800000000, -0.0002247300000000, 0.0000197300000000 ] - [ -0.0000397800000000, -0.0002025200000000, 0.0003016500000000 ] - [ -0.0000558600000000, 0.0000256800000000, -0.0001051400000000 ] - [ -0.0001199400000000, -0.0003038900000000, 0.0001781800000000 ] - [ -0.0000316600000000, 0.0000981500000000, 0.0001017700000000 ] - [ 0.0001247700000000, 0.0000880400000000, 0.0001551800000000 ] - [ 0.0000830800000000, -0.0001310800000000, -0.0001589700000000 ] - [ -0.0007577600000000, -0.0000486600000000, -0.0005885700000000 ] - [ 0.0003657300000000, -0.0006133700000000, 0.0004969100000000 ] - [ -0.0002410900000000, -0.0001901000000000, -0.0000096100000000 ] - [ -0.0004914200000000, -0.0001992700000000, 0.0006178900000000 ] - [ -0.0000606400000000, 0.0001046200000000, -0.0001233600000000 ] - [ 0.0000816000000000, 0.0001654200000000, 0.0002575900000000 ] - [ 0.0001767400000000, 0.0001026400000000, 0.0002762300000000 ] - [ -0.0004223400000000, -0.0002110200000000, 0.0000007200000000 ] - [ -0.0001238200000000, -0.0001992800000000, -0.0000971500000000 ] - [ 0.0006911800000000, 0.0002822400000000, -0.0008446600000000 ] - [ 0.0000538200000000, -0.0001402700000000, -0.0000556800000000 ] - [ 0.0001825300000000, 0.0001381400000000, 0.0004067900000000 ] - [ 0.0002505000000000, 0.0000978800000000, 0.0000671600000000 ] - [ 0.0000830000000000, -0.0000155900000000, -0.0000323400000000 ] - [ -0.0003645500000000, 0.0000678200000000, 0.0001351800000000 ] - [ 0.0397285500000000, -0.0080133400000000, -0.0216137900000000 ] - [ 0.0003044300000000, 0.0001040400000000, 0.0004686100000000 ] - [ -0.0021744800000000, -0.0008944300000000, -0.0003764300000000 ] - [ -0.0001412500000000, -0.0006557300000000, -0.0008233800000000 ] - [ 0.0005576200000000, -0.0005814200000000, 0.0017216700000000 ] - [ 0.0006191900000000, -0.0000245300000000, 0.0010074600000000 ] - [ -0.0002150300000000, -0.0000340200000000, -0.0008343700000000 ] - [ -0.0009202200000000, -0.0006118200000000, -0.0001089100000000 ] - [ 0.0003046200000000, 0.0002849300000000, -0.0000825700000000 ] - [ 0.0003861600000000, -0.0001700000000000, 0.0004672700000000 ] - [ 0.0002780700000000, -0.0001624800000000, -0.0008950300000000 ] - [ -0.0009104600000000, -0.0001188600000000, -0.0010598000000000 ] - [ 0.0008177900000000, 0.0002024500000000, 0.0014474800000000 ] - [ 0.0005436600000000, 0.0000068200000000, 0.0009759700000000 ] - [ -0.0013666500000000, -0.0012287200000000, -0.0003855800000000 ] - [ -0.0006612300000000, -0.0000718300000000, -0.0007695300000000 ] - [ 0.0000706900000000, 0.0002452300000000, 0.0004589700000000 ] - [ 0.0002063000000000, 0.0009950000000000, 0.0002585400000000 ] - [ -0.0001573600000000, -0.0006775000000000, -0.0005534200000000 ] - [ 0.0000120000000000, -0.0010107400000000, -0.0000691500000000 ] - [ 0.0000923600000000, -0.0001631800000000, 0.0007409200000000 ] - [ 0.0004906300000000, 0.0000758700000000, 0.0002527400000000 ] - [ -0.0002913400000000, 0.0003716300000000, -0.0004307700000000 ] - [ -0.0002612600000000, 0.0000095400000000, -0.0000452100000000 ] - [ 0.0000863600000000, 0.0011905000000000, -0.0012729400000000 ] - [ -0.0002109600000000, 0.0000907800000000, -0.0001344300000000 ] - [ 0.0003713400000000, -0.0001060200000000, -0.0003167000000000 ] - [ 0.0003046200000000, 0.0000038000000000, -0.0000434700000000 ] - [ 0.0057687500000000, -0.0055276000000000, -0.0025809600000000 ] - [ -0.0003223200000000, -0.0002541500000000, 0.0002194100000000 ] - [ 0.0007128200000000, 0.0000249800000000, -0.0003059800000000 ] - [ 0.0003630500000000, -0.0001970800000000, 0.0002061500000000 ] - [ -0.0002321500000000, 0.0003802400000000, 0.0001019900000000 ] - [ 0.0006679100000000, 0.0003435600000000, -0.0003632700000000 ] - [ -0.0004088800000000, 0.0008827300000000, -0.0012223400000000 ] - [ -0.0003514200000000, 0.0003739700000000, -0.0001975100000000 ] - [ -0.0523388100000000, 0.0067551800000000, 0.0438297700000000 ] - [ 0.0002807000000000, -0.0005147400000000, -0.0002375400000000 ] - [ 0.0027876500000000, -0.0001137300000000, -0.0014262600000000 ] - [ -0.0002931500000000, -0.0005805300000000, 0.0006131200000000 ] - [ -0.0004327000000000, 0.0004009400000000, 0.0001971600000000 ] - [ 0.0003570000000000, 0.0005505600000000, 0.0001160100000000 ] - [ 0.0001401300000000, 0.0005834400000000, -0.0008401300000000 ] - [ 0.0000830100000000, 0.0005057600000000, -0.0004414200000000 ] - [ 0.0005351300000000, 0.0011780300000000, 0.0003276200000000 ] - [ -0.0026879700000000, 0.0019989100000000, 0.0010376400000000 ] - [ -0.0000869200000000, -0.0009461500000000, -0.0001048500000000 ] - [ -0.0001332500000000, -0.0008162800000000, -0.0005573100000000 ] - [ 0.0058501100000000, 0.0016813800000000, 0.0011184700000000 ] - [ 0.0004883700000000, -0.0000443000000000, 0.0002855500000000 ] - [ 0.0004912900000000, -0.0004181400000000, -0.0004000700000000 ] - [ -0.0015957900000000, 0.0001316300000000, -0.0003212400000000 ] - [ -0.0004278500000000, -0.0000725600000000, -0.0000327600000000 ] - [ 0.0004715600000000, -0.0001026500000000, -0.0007901000000000 ] - [ 0.0002636600000000, 0.0000719600000000, -0.0002205600000000 ] - [ 0.0003804400000000, 0.0000491400000000, 0.0000070400000000 ] - [ -0.0004730000000000, -0.0003779800000000, 0.0004766600000000 ] - [ 0.0000292600000000, 0.0000614100000000, 0.0001024700000000 ] - [ 0.0003240200000000, -0.0005727500000000, -0.0002872800000000 ] - [ 0.0005214800000000, -0.0003901800000000, 0.0001314400000000 ] - [ 0.0003421800000000, 0.0003912400000000, -0.0002920400000000 ] - [ 0.0005027400000000, 0.0003201300000000, 0.0000691900000000 ] - [ -0.0003960500000000, 0.0003952500000000, -0.0005181500000000 ] - [ -0.0004169900000000, 0.0003040200000000, -0.0002106300000000 ] - [ 0.0001797800000000, -0.0006074900000000, -0.0000569700000000 ] - [ 0.0002421100000000, -0.0002954800000000, -0.0000387000000000 ] - [ -0.0004912700000000, -0.0005192200000000, 0.0005412600000000 ] - [ 0.0001937700000000, -0.0004532700000000, 0.0003819300000000 ] - [ 0.0002785000000000, 0.0006422300000000, 0.0000222600000000 ] - [ 0.0000534200000000, 0.0004964100000000, 0.0003432000000000 ] - [ -0.0000496500000000, 0.0004763900000000, -0.0005964500000000 ] - [ 0.0000767400000000, 0.0004900300000000, -0.0005646200000000 ]