# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd9e2fd0-c464-485c-9360-fb325ce00d3c/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 SrHg2(ClO)2 / P2_1/c (14) / materials id 554351](https://mdr.nims.go.jp/datasets/2c2c0411-ddbb-42f4-a7d4-b3891f175864) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.267686610000000, 0.000000000000000, 0.001856090000000 ] # a - [ 0.000000000000000, 7.030075300000000, 0.000000000000000 ] # b - [ -6.121377580000000, 0.000000000000000, 9.722976429999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.347678300000000, 0.620726240000000, 0.625769160000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.652321700000000, 0.379273760000000, 0.374230840000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.347678300000000, 0.879273760000000, 0.125769160000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.652321700000000, 0.120726240000000, 0.874230840000000 ] mass: 87.620000 - symbol: Hg # 5 coordinates: [ 0.104234950000000, 0.329586800000000, 0.131597610000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.270048420000000, 0.064362890000000, 0.397005310000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.729951580000000, 0.564362890000000, 0.102994690000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.104234950000000, 0.170413200000000, 0.631597610000000 ] mass: 200.590000 - symbol: Hg # 9 coordinates: [ 0.895765050000000, 0.670413200000000, 0.868402390000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.895765050000000, 0.829586800000000, 0.368402390000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.729951580000000, 0.935637110000000, 0.602994690000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.270048420000000, 0.435637110000000, 0.897005310000000 ] mass: 200.590000 - symbol: Cl # 13 coordinates: [ 0.042239920000000, 0.398439030000000, 0.383765460000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.410342070000000, 0.819194440000000, 0.876400120000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.957760080000000, 0.601560970000000, 0.616234540000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.957760080000000, 0.898439030000000, 0.116234540000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.042239920000000, 0.101560970000000, 0.883765460000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.589657930000000, 0.319194440000000, 0.623599880000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.589657930000000, 0.180805560000000, 0.123599880000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.410342070000000, 0.680805560000000, 0.376400120000000 ] mass: 35.453000 - symbol: O # 21 coordinates: [ 0.647893460000000, 0.681282400000000, 0.229973110000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.175562860000000, 0.922723690000000, 0.507071490000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.647893460000000, 0.818717600000000, 0.729973110000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.824437140000000, 0.077276310000000, 0.492928510000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.352106540000000, 0.181282400000000, 0.270026890000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.175562860000000, 0.577276310000000, 0.007071490000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.352106540000000, 0.318717600000000, 0.770026890000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.824437140000000, 0.422723690000000, 0.992928510000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.120935725696958, 0.000000000000000, 0.076138541035462 ] # a* - [ 0.000000000000000, 0.142245987038005, 0.000000000000000 ] # b* - [ -0.000023086304150, 0.000000000000000, 0.102834629623325 ] # c*unit_cell: lattice: - [ 8.267686610000000, 0.000000000000000, 0.001856090000000 ] # a - [ 0.000000000000000, 7.030075300000000, 0.000000000000000 ] # b - [ -6.121377580000000, 0.000000000000000, 9.722976429999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.347678300000000, 0.620726240000000, 0.625769160000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.652321700000000, 0.379273760000000, 0.374230840000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.347678300000000, 0.879273760000000, 0.125769160000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.652321700000000, 0.120726240000000, 0.874230840000000 ] mass: 87.620000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.104234950000000, 0.329586800000000, 0.131597610000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.270048420000000, 0.064362890000000, 0.397005310000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.729951580000000, 0.564362890000000, 0.102994690000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.104234950000000, 0.170413200000000, 0.631597610000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.895765050000000, 0.670413200000000, 0.868402390000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.895765050000000, 0.829586800000000, 0.368402390000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.729951580000000, 0.935637110000000, 0.602994690000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.270048420000000, 0.435637110000000, 0.897005310000000 ] mass: 200.590000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.042239920000000, 0.398439030000000, 0.383765460000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.410342070000000, 0.819194440000000, 0.876400120000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.957760080000000, 0.601560970000000, 0.616234540000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.957760080000000, 0.898439030000000, 0.116234540000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.042239920000000, 0.101560970000000, 0.883765460000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.589657930000000, 0.319194440000000, 0.623599880000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.589657930000000, 0.180805560000000, 0.123599880000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.410342070000000, 0.680805560000000, 0.376400120000000 ] mass: 35.453000 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.647893460000000, 0.681282400000000, 0.229973110000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.175562860000000, 0.922723690000000, 0.507071490000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.647893460000000, 0.818717600000000, 0.729973110000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.824437140000000, 0.077276310000000, 0.492928510000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.352106540000000, 0.181282400000000, 0.270026890000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.175562860000000, 0.577276310000000, 0.007071490000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.352106540000000, 0.318717600000000, 0.770026890000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.824437140000000, 0.422723690000000, 0.992928510000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 16.535373220000000, 0.000000000000000, 0.003712180000000 ] # a - [ 0.000000000000000, 14.060150600000000, 0.000000000000000 ] # b - [ -6.121377580000000, 0.000000000000000, 9.722976429999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.173839150000000, 0.310363120000000, 0.625769160000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.673839150000000, 0.310363120000000, 0.625769160000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.173839150000000, 0.810363120000000, 0.625769160000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.673839150000000, 0.810363120000000, 0.625769160000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.326160850000000, 0.189636880000000, 0.374230840000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.826160850000000, 0.189636880000000, 0.374230840000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.326160850000000, 0.689636880000000, 0.374230840000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.826160850000000, 0.689636880000000, 0.374230840000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.173839150000000, 0.439636880000000, 0.125769160000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.673839150000000, 0.439636880000000, 0.125769160000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.173839150000000, 0.939636880000000, 0.125769160000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.673839150000000, 0.939636880000000, 0.125769160000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.326160850000000, 0.060363120000000, 0.874230840000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.826160850000000, 0.060363120000000, 0.874230840000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.326160850000000, 0.560363120000000, 0.874230840000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.826160850000000, 0.560363120000000, 0.874230840000000 ] mass: 87.620000 reduced_to: 13 - symbol: Hg # 17 coordinates: [ 0.052117475000000, 0.164793400000000, 0.131597610000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.552117475000000, 0.164793400000000, 0.131597610000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.052117475000000, 0.664793400000000, 0.131597610000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.552117475000000, 0.664793400000000, 0.131597610000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 21 coordinates: [ 0.135024210000000, 0.032181445000000, 0.397005310000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.635024210000000, 0.032181445000000, 0.397005310000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 23 coordinates: [ 0.135024210000000, 0.532181445000000, 0.397005310000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 24 coordinates: [ 0.635024210000000, 0.532181445000000, 0.397005310000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 25 coordinates: [ 0.364975790000000, 0.282181445000000, 0.102994690000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.864975790000000, 0.282181445000000, 0.102994690000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.364975790000000, 0.782181445000000, 0.102994690000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.864975790000000, 0.782181445000000, 0.102994690000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.052117475000000, 0.085206600000000, 0.631597610000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.552117475000000, 0.085206600000000, 0.631597610000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 31 coordinates: [ 0.052117475000000, 0.585206600000000, 0.631597610000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 32 coordinates: [ 0.552117475000000, 0.585206600000000, 0.631597610000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 33 coordinates: [ 0.447882525000000, 0.335206600000000, 0.868402390000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 34 coordinates: [ 0.947882525000000, 0.335206600000000, 0.868402390000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 35 coordinates: [ 0.447882525000000, 0.835206600000000, 0.868402390000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 36 coordinates: [ 0.947882525000000, 0.835206600000000, 0.868402390000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 37 coordinates: [ 0.447882525000000, 0.414793400000000, 0.368402390000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 38 coordinates: [ 0.947882525000000, 0.414793400000000, 0.368402390000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 39 coordinates: [ 0.447882525000000, 0.914793400000000, 0.368402390000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 40 coordinates: [ 0.947882525000000, 0.914793400000000, 0.368402390000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 41 coordinates: [ 0.364975790000000, 0.467818555000000, 0.602994690000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 42 coordinates: [ 0.864975790000000, 0.467818555000000, 0.602994690000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 43 coordinates: [ 0.364975790000000, 0.967818555000000, 0.602994690000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 44 coordinates: [ 0.864975790000000, 0.967818555000000, 0.602994690000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 45 coordinates: [ 0.135024210000000, 0.217818555000000, 0.897005310000000 ] mass: 200.590000 reduced_to: 45 - symbol: Hg # 46 coordinates: [ 0.635024210000000, 0.217818555000000, 0.897005310000000 ] mass: 200.590000 reduced_to: 45 - symbol: Hg # 47 coordinates: [ 0.135024210000000, 0.717818555000000, 0.897005310000000 ] mass: 200.590000 reduced_to: 45 - symbol: Hg # 48 coordinates: [ 0.635024210000000, 0.717818555000000, 0.897005310000000 ] mass: 200.590000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.021119960000000, 0.199219515000000, 0.383765460000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.521119960000000, 0.199219515000000, 0.383765460000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.021119960000000, 0.699219515000000, 0.383765460000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.521119960000000, 0.699219515000000, 0.383765460000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.205171035000000, 0.409597220000000, 0.876400120000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.705171035000000, 0.409597220000000, 0.876400120000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.205171035000000, 0.909597220000000, 0.876400120000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.705171035000000, 0.909597220000000, 0.876400120000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.478880040000000, 0.300780485000000, 0.616234540000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.978880040000000, 0.300780485000000, 0.616234540000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.478880040000000, 0.800780485000000, 0.616234540000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.978880040000000, 0.800780485000000, 0.616234540000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.478880040000000, 0.449219515000000, 0.116234540000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.978880040000000, 0.449219515000000, 0.116234540000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.478880040000000, 0.949219515000000, 0.116234540000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.978880040000000, 0.949219515000000, 0.116234540000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.021119960000000, 0.050780485000000, 0.883765460000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.521119960000000, 0.050780485000000, 0.883765460000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.021119960000000, 0.550780485000000, 0.883765460000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.521119960000000, 0.550780485000000, 0.883765460000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.294828965000000, 0.159597220000000, 0.623599880000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.794828965000000, 0.159597220000000, 0.623599880000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.294828965000000, 0.659597220000000, 0.623599880000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.794828965000000, 0.659597220000000, 0.623599880000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.294828965000000, 0.090402780000000, 0.123599880000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.794828965000000, 0.090402780000000, 0.123599880000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.294828965000000, 0.590402780000000, 0.123599880000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.794828965000000, 0.590402780000000, 0.123599880000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.205171035000000, 0.340402780000000, 0.376400120000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.705171035000000, 0.340402780000000, 0.376400120000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.205171035000000, 0.840402780000000, 0.376400120000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.705171035000000, 0.840402780000000, 0.376400120000000 ] mass: 35.453000 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.323946730000000, 0.340641200000000, 0.229973110000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.823946730000000, 0.340641200000000, 0.229973110000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.323946730000000, 0.840641200000000, 0.229973110000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.823946730000000, 0.840641200000000, 0.229973110000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.087781430000000, 0.461361845000000, 0.507071490000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.587781430000000, 0.461361845000000, 0.507071490000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.087781430000000, 0.961361845000000, 0.507071490000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.587781430000000, 0.961361845000000, 0.507071490000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.323946730000000, 0.409358800000000, 0.729973110000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.823946730000000, 0.409358800000000, 0.729973110000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.323946730000000, 0.909358800000000, 0.729973110000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.823946730000000, 0.909358800000000, 0.729973110000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.412218570000000, 0.038638155000000, 0.492928510000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.912218570000000, 0.038638155000000, 0.492928510000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.412218570000000, 0.538638155000000, 0.492928510000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.912218570000000, 0.538638155000000, 0.492928510000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.176053270000000, 0.090641200000000, 0.270026890000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.676053270000000, 0.090641200000000, 0.270026890000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.176053270000000, 0.590641200000000, 0.270026890000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.676053270000000, 0.590641200000000, 0.270026890000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.087781430000000, 0.288638155000000, 0.007071490000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.587781430000000, 0.288638155000000, 0.007071490000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.087781430000000, 0.788638155000000, 0.007071490000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.587781430000000, 0.788638155000000, 0.007071490000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.176053270000000, 0.159358800000000, 0.770026890000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.676053270000000, 0.159358800000000, 0.770026890000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.176053270000000, 0.659358800000000, 0.770026890000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.676053270000000, 0.659358800000000, 0.770026890000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.412218570000000, 0.211361845000000, 0.992928510000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.912218570000000, 0.211361845000000, 0.992928510000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.412218570000000, 0.711361845000000, 0.992928510000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.912218570000000, 0.711361845000000, 0.992928510000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Sr) - [ 2.774507780000000, 0.348201340000000, 0.065576540000000 ] - [ -0.029226990000000, 2.666088710000000, -0.150680620000000 ] - [ 0.068083150000000, -0.040891280000000, 2.472310300000000 ]- # 2 (Sr) - [ 2.774507780000000, 0.348201340000000, 0.065576540000000 ] - [ -0.029226990000000, 2.666088710000000, -0.150680620000000 ] - [ 0.068083150000000, -0.040891280000000, 2.472310300000000 ]- # 3 (Sr) - [ 2.774507780000000, -0.348201340000000, 0.065576540000000 ] - [ 0.029226990000000, 2.666088710000000, 0.150680620000000 ] - [ 0.068083150000000, 0.040891280000000, 2.472310300000000 ]- # 4 (Sr) - [ 2.774507780000000, -0.348201340000000, 0.065576540000000 ] - [ 0.029226990000000, 2.666088710000000, 0.150680620000000 ] - [ 0.068083150000000, 0.040891280000000, 2.472310300000000 ]- # 5 (Hg) - [ 1.925437030000000, 0.023301050000000, 0.067695320000000 ] - [ -0.398147260000000, 1.952049890000000, -0.540292570000000 ] - [ 0.065716520000000, -0.505330120000000, 2.280943260000000 ]- # 6 (Hg) - [ 2.041727940000000, 0.236278710000000, -0.440859980000000 ] - [ 0.352143370000000, 2.170015840000000, -0.233865650000000 ] - [ -0.486514970000000, -0.174476430000000, 1.953164250000000 ]- # 7 (Hg) - [ 2.041727940000000, -0.236278710000000, -0.440859980000000 ] - [ -0.352143370000000, 2.170015840000000, 0.233865650000000 ] - [ -0.486514970000000, 0.174476430000000, 1.953164250000000 ]- # 8 (Hg) - [ 1.925437030000000, -0.023301050000000, 0.067695320000000 ] - [ 0.398147260000000, 1.952049890000001, 0.540292570000000 ] - [ 0.065716520000000, 0.505330120000000, 2.280943260000000 ]- # 9 (Hg) - [ 1.925437030000000, 0.023301050000000, 0.067695320000000 ] - [ -0.398147260000000, 1.952049890000001, -0.540292570000000 ] - [ 0.065716520000000, -0.505330120000000, 2.280943260000000 ]- # 10 (Hg) - [ 1.925437030000000, -0.023301050000000, 0.067695320000000 ] - [ 0.398147260000000, 1.952049890000001, 0.540292570000000 ] - [ 0.065716520000000, 0.505330120000000, 2.280943260000000 ]- # 11 (Hg) - [ 2.041727940000000, 0.236278710000000, -0.440859980000000 ] - [ 0.352143370000000, 2.170015840000000, -0.233865650000000 ] - [ -0.486514970000000, -0.174476430000000, 1.953164250000000 ]- # 12 (Hg) - [ 2.041727940000000, -0.236278710000000, -0.440859980000000 ] - [ -0.352143370000000, 2.170015840000000, 0.233865650000000 ] - [ -0.486514970000000, 0.174476430000000, 1.953164250000000 ]- # 13 (Cl) - [ -1.388239930000000, 0.147225890000000, 0.162518400000000 ] - [ 0.258746930000000, -1.564989820000000, 0.163759280000000 ] - [ 0.122788340000000, 0.119470160000000, -1.669522870000000 ]- # 14 (Cl) - [ -1.359457080000000, -0.205559480000000, 0.082711040000000 ] - [ -0.209996410000000, -1.623902430000000, 0.086469550000000 ] - [ 0.067799180000000, 0.067095080000000, -1.455917310000000 ]- # 15 (Cl) - [ -1.388239930000000, 0.147225890000000, 0.162518400000000 ] - [ 0.258746930000000, -1.564989820000001, 0.163759280000000 ] - [ 0.122788340000000, 0.119470160000000, -1.669522870000000 ]- # 16 (Cl) - [ -1.388239930000000, -0.147225890000000, 0.162518400000000 ] - [ -0.258746930000000, -1.564989820000001, -0.163759280000000 ] - [ 0.122788340000000, -0.119470160000000, -1.669522870000000 ]- # 17 (Cl) - [ -1.388239930000000, -0.147225890000000, 0.162518400000000 ] - [ -0.258746930000000, -1.564989820000001, -0.163759280000000 ] - [ 0.122788340000000, -0.119470160000000, -1.669522870000000 ]- # 18 (Cl) - [ -1.359457080000000, 0.205559480000000, 0.082711040000000 ] - [ 0.209996410000000, -1.623902430000000, -0.086469550000000 ] - [ 0.067799180000000, -0.067095080000000, -1.455917310000000 ]- # 19 (Cl) - [ -1.359457080000000, -0.205559480000000, 0.082711040000000 ] - [ -0.209996410000000, -1.623902430000000, 0.086469550000000 ] - [ 0.067799180000000, 0.067095080000000, -1.455917310000000 ]- # 20 (Cl) - [ -1.359457080000000, 0.205559480000000, 0.082711040000000 ] - [ 0.209996410000000, -1.623902430000000, -0.086469550000000 ] - [ 0.067799180000000, -0.067095080000000, -1.455917310000000 ]- # 21 (O) - [ -1.803532780000000, 0.192633210000000, -0.032131390000000 ] - [ 0.076141140000000, -1.721934720000000, -0.290751720000000 ] - [ -0.098220660000000, -0.360375570000000, -1.994512900000000 ]- # 22 (O) - [ -2.190442940000000, -0.135639180000000, 0.094490080000000 ] - [ -0.280281030000000, -1.877327470000000, -0.001082260000000 ] - [ 0.260348410000000, 0.057355150000000, -1.586464720000000 ]- # 23 (O) - [ -1.803532780000000, -0.192633210000000, -0.032131390000000 ] - [ -0.076141140000000, -1.721934720000000, 0.290751720000000 ] - [ -0.098220660000000, 0.360375570000000, -1.994512900000000 ]- # 24 (O) - [ -2.190442940000000, -0.135639180000000, 0.094490080000000 ] - [ -0.280281030000000, -1.877327470000000, -0.001082260000000 ] - [ 0.260348410000000, 0.057355150000000, -1.586464720000000 ]- # 25 (O) - [ -1.803532780000000, -0.192633210000000, -0.032131390000000 ] - [ -0.076141140000000, -1.721934720000000, 0.290751720000000 ] - [ -0.098220660000000, 0.360375570000000, -1.994512900000000 ]- # 26 (O) - [ -2.190442940000000, 0.135639180000000, 0.094490080000000 ] - [ 0.280281030000000, -1.877327470000000, 0.001082260000000 ] - [ 0.260348410000000, -0.057355150000000, -1.586464720000000 ]- # 27 (O) - [ -1.803532780000000, 0.192633210000000, -0.032131390000000 ] - [ 0.076141140000000, -1.721934720000000, -0.290751720000000 ] - [ -0.098220660000000, -0.360375570000000, -1.994512900000000 ]- # 28 (O) - [ -2.190442940000000, 0.135639180000000, 0.094490080000000 ] - [ 0.280281030000000, -1.877327470000000, 0.001082260000000 ] - [ 0.260348410000000, -0.057355150000000, -1.586464720000000 ]dielectric_constant: - [ 4.502043680000000, 0.000000000000000, -0.163141320000000 ] - [ 0.000000000000000, 4.533161560000000, 0.000000000000000 ] - [ -0.163138390000000, 0.000000000000000, 4.578495380000000 ]displacements:- atom: 1 displacement: [ 0.0099999997480003, 0.0000000000000000, 0.0000022449931169 ] forces: - [ -0.0451887000000000, 0.0012465100000000, -0.0072711000000000 ] - [ 0.0033715100000000, -0.0006487700000000, 0.0001623000000000 ] - [ 0.0005957100000000, -0.0009182300000000, -0.0004469200000000 ] - [ 0.0022607400000000, -0.0007472600000000, -0.0000498800000000 ] - [ 0.0002554300000000, -0.0006301000000000, -0.0019478100000000 ] - [ 0.0001958700000000, 0.0023854500000000, 0.0024667300000000 ] - [ -0.0018844200000000, 0.0012809700000000, -0.0005139100000000 ] - [ -0.0011084900000000, 0.0004030400000000, 0.0007523500000000 ] - [ 0.0020114700000000, 0.0013665600000000, -0.0030382500000000 ] - [ 0.0029029700000000, 0.0008120900000000, 0.0012113900000000 ] - [ 0.0013432400000000, 0.0009428900000000, -0.0008266500000000 ] - [ 0.0021573700000000, 0.0007870200000000, 0.0003191700000000 ] - [ -0.0041401000000000, -0.0019952800000000, 0.0015549900000000 ] - [ -0.0008623500000000, -0.0006370400000000, 0.0003627700000000 ] - [ -0.0041406200000000, 0.0006735900000000, 0.0014529100000000 ] - [ -0.0008614900000000, -0.0013101200000000, 0.0002189800000000 ] - [ -0.0035528900000000, -0.0026731300000000, 0.0003273200000000 ] - [ -0.0022207700000000, -0.0035233900000000, 0.0021672400000000 ] - [ -0.0029014500000000, -0.0030764500000000, 0.0009503100000000 ] - [ -0.0027577700000000, -0.0028874500000000, 0.0017237700000000 ] - [ -0.0042780100000000, 0.0011699900000000, -0.0036000600000000 ] - [ -0.0018054500000000, 0.0019021200000000, -0.0018939200000000 ] - [ -0.0052459400000000, 0.0030250900000000, -0.0023355700000000 ] - [ -0.0015810300000000, 0.0018410600000000, -0.0019636000000000 ] - [ 0.0009642100000000, 0.0024425800000000, 0.0015311600000000 ] - [ 0.0022465900000000, 0.0017654800000000, 0.0033422100000000 ] - [ 0.0019503900000000, 0.0018763300000000, 0.0020607900000000 ] - [ 0.0023224400000000, 0.0017830800000000, 0.0023721500000000 ] - [ -0.0017188000000000, 0.0077944100000000, 0.0020296700000000 ] - [ -0.0019898400000000, 0.0027245800000000, 0.0014613000000000 ] - [ -0.0028442800000000, 0.0009299500000000, 0.0005930900000000 ] - [ -0.0016619500000000, 0.0033404200000000, 0.0017442700000000 ] - [ 0.0069812700000000, 0.0014341000000000, 0.0051559800000000 ] - [ 0.0038717300000000, 0.0026658800000000, -0.0025377700000000 ] - [ 0.0029246100000000, 0.0028064800000000, -0.0008679500000000 ] - [ 0.0028400900000000, 0.0031541400000000, -0.0013972800000000 ] - [ 0.0035276000000000, -0.0031205800000000, -0.0017761700000000 ] - [ 0.0047015800000000, -0.0056729700000000, 0.0035080000000000 ] - [ 0.0030912100000000, -0.0032583700000000, -0.0015621500000000 ] - [ 0.0025846500000000, -0.0025443000000000, -0.0009752700000000 ] - [ 0.0072720700000000, 0.0029096600000000, -0.0000136100000000 ] - [ 0.0040787400000000, -0.0039224700000000, 0.0022005000000000 ] - [ 0.0029492800000000, -0.0038158500000000, 0.0018976800000000 ] - [ 0.0029067000000000, -0.0012606200000000, 0.0020271800000000 ] - [ -0.0000397500000000, 0.0002864000000000, -0.0072376500000000 ] - [ -0.0009718600000000, -0.0023313300000000, -0.0019110600000000 ] - [ -0.0022706500000000, -0.0020866900000000, -0.0024977300000000 ] - [ -0.0017986500000000, -0.0015294900000000, -0.0018970600000000 ] - [ 0.0000503600000000, 0.0024916700000000, 0.0028166500000000 ] - [ -0.0033853200000000, 0.0016322800000000, 0.0012520400000000 ] - [ -0.0027592000000000, 0.0019117900000000, 0.0010297400000000 ] - [ -0.0031180300000000, 0.0013880400000000, 0.0013457700000000 ] - [ 0.0030511200000000, -0.0019482300000000, -0.0003281200000000 ] - [ -0.0007753900000000, -0.0001654200000000, 0.0016266800000000 ] - [ 0.0002700700000000, -0.0002203500000000, 0.0021686100000000 ] - [ -0.0004396300000000, -0.0001961800000000, 0.0018095700000000 ] - [ 0.0012583900000000, -0.0010763400000000, -0.0009426500000000 ] - [ 0.0047911700000000, -0.0012702100000000, -0.0015896700000000 ] - [ 0.0026768200000000, -0.0014300200000000, -0.0011962800000000 ] - [ 0.0029752600000000, -0.0014676000000000, -0.0012036900000000 ] - [ 0.0031634900000000, 0.0011012000000000, -0.0020874800000000 ] - [ 0.0033405200000000, 0.0016599300000000, -0.0011437600000000 ] - [ 0.0029376600000000, 0.0016046500000000, -0.0014206200000000 ] - [ 0.0029508400000000, 0.0014825900000000, -0.0010199200000000 ] - [ -0.0033026000000000, -0.0020136700000000, 0.0016265100000000 ] - [ -0.0032508400000000, -0.0011919200000000, 0.0007117500000000 ] - [ -0.0029077100000000, -0.0011617900000000, 0.0016958800000000 ] - [ -0.0035757800000000, -0.0025673200000000, 0.0002319200000000 ] - [ 0.0096985400000000, -0.0063866800000000, -0.0014429100000000 ] - [ -0.0007295600000000, -0.0005336000000000, -0.0020481600000000 ] - [ 0.0009259600000000, -0.0008780100000000, -0.0015835200000000 ] - [ -0.0002977700000000, 0.0002081000000000, -0.0020262800000000 ] - [ 0.0005610800000000, 0.0000896300000000, -0.0011659700000000 ] - [ -0.0002529600000000, -0.0001100800000000, -0.0025367300000000 ] - [ 0.0003223500000000, 0.0002939500000000, -0.0014992100000000 ] - [ -0.0001487700000000, 0.0003195300000000, -0.0023729800000000 ] - [ 0.0012776500000000, -0.0012057300000000, 0.0025790500000000 ] - [ -0.0009670200000000, 0.0003449400000000, 0.0013412700000000 ] - [ 0.0001168600000000, 0.0000211300000000, 0.0021945400000000 ] - [ -0.0004155600000000, 0.0001379100000000, 0.0017340000000000 ] - [ -0.0005550200000000, -0.0001313700000000, 0.0015621200000000 ] - [ -0.0008809000000000, -0.0003581300000000, -0.0013054600000000 ] - [ 0.0000839800000000, -0.0001318600000000, 0.0005506400000000 ] - [ -0.0002705300000000, -0.0002610100000000, -0.0001100600000000 ] - [ 0.0038403300000000, -0.0029957100000000, 0.0011841500000000 ] - [ -0.0029216500000000, 0.0002208100000000, -0.0008856700000000 ] - [ -0.0007141400000000, -0.0001221000000000, -0.0008626200000000 ] - [ -0.0025295800000000, 0.0003248800000000, -0.0007731800000000 ] - [ 0.0097342500000000, 0.0058552600000000, 0.0039998500000000 ] - [ -0.0015157900000000, 0.0005024600000000, 0.0003545700000000 ] - [ 0.0004271300000000, 0.0010912600000000, -0.0003097200000000 ] - [ -0.0004226800000000, -0.0000310900000000, 0.0002496000000000 ] - [ 0.0008062300000000, 0.0002177500000000, 0.0011531800000000 ] - [ 0.0013100900000000, -0.0013514100000000, 0.0003453100000000 ] - [ 0.0003743100000000, -0.0013650100000000, 0.0014627800000000 ] - [ 0.0018587000000000, 0.0010726000000000, 0.0004703900000000 ] - [ 0.0009260000000000, 0.0000143000000000, 0.0012991000000000 ] - [ -0.0007959800000000, -0.0001584100000000, -0.0009778300000000 ] - [ 0.0007371100000000, -0.0004658200000000, 0.0002307700000000 ] - [ -0.0003802900000000, -0.0001184200000000, -0.0006984000000000 ] - [ -0.0023390900000000, 0.0000735100000000, 0.0010635800000000 ] - [ -0.0033600600000000, 0.0004362900000000, -0.0020989400000000 ] - [ -0.0018768100000000, -0.0002208500000000, -0.0004998100000000 ] - [ -0.0021020900000000, -0.0003740900000000, -0.0010225100000000 ] - [ 0.0042667200000000, 0.0000549700000000, -0.0002200500000000 ] - [ -0.0007569400000000, 0.0003445200000000, -0.0004937000000000 ] - [ 0.0007760900000000, 0.0006562800000000, 0.0003102300000000 ] - [ -0.0005430000000000, 0.0001027100000000, -0.0005176000000000 ] - [ 0.0026299800000000, 0.0007728300000000, -0.0008842600000000 ] - [ 0.0016850000000000, -0.0000489400000000, 0.0005244800000000 ] - [ 0.0021822500000000, 0.0000559500000000, 0.0005591100000000 ] - [ 0.0018021700000000, 0.0003137000000000, 0.0007511100000000 ]- atom: 1 displacement: [ -0.0099999997480003, 0.0000000000000000, -0.0000022449931169 ] forces: - [ 0.0479698500000000, -0.0029787700000000, 0.0066166400000000 ] - [ -0.0001341700000000, -0.0010157400000000, -0.0005899400000000 ] - [ 0.0026393100000000, -0.0007393800000000, 0.0000185500000000 ] - [ 0.0009782100000000, -0.0009162000000000, -0.0003756100000000 ] - [ -0.0034863200000000, 0.0022829400000000, 0.0023652700000000 ] - [ -0.0034269800000000, -0.0007388400000000, -0.0020473200000000 ] - [ -0.0013551400000000, 0.0003840600000000, 0.0009380500000000 ] - [ -0.0021271300000000, 0.0012529400000000, -0.0003214700000000 ] - [ 0.0012377700000000, 0.0002905300000000, 0.0026030200000000 ] - [ 0.0003374700000000, 0.0008527300000000, -0.0016350300000000 ] - [ 0.0018965000000000, 0.0007103900000000, 0.0003980300000000 ] - [ 0.0010779600000000, 0.0008771700000000, -0.0007482500000000 ] - [ 0.0008888900000000, 0.0003353000000000, -0.0011284500000000 ] - [ -0.0023742400000000, -0.0010204500000000, 0.0000690500000000 ] - [ 0.0008883300000000, -0.0023373900000000, -0.0010294100000000 ] - [ -0.0023736800000000, -0.0003461800000000, 0.0002144500000000 ] - [ -0.0020346300000000, -0.0033310600000000, 0.0021950800000000 ] - [ -0.0033728700000000, -0.0024745600000000, 0.0003424200000000 ] - [ -0.0026821900000000, -0.0029276600000000, 0.0015713100000000 ] - [ -0.0028326500000000, -0.0031116900000000, 0.0007914700000000 ] - [ -0.0001981100000000, 0.0024898600000000, -0.0007328800000000 ] - [ -0.0026758200000000, 0.0017426600000000, -0.0024288500000000 ] - [ 0.0007480700000000, 0.0006188500000000, -0.0019846200000000 ] - [ -0.0028893500000000, 0.0018129800000000, -0.0023668700000000 ] - [ 0.0035010000000000, 0.0012136000000000, 0.0027901100000000 ] - [ 0.0022262500000000, 0.0018843000000000, 0.0009971300000000 ] - [ 0.0025170100000000, 0.0017759700000000, 0.0022703200000000 ] - [ 0.0021467400000000, 0.0018722700000000, 0.0019623300000000 ] - [ -0.0038485300000000, -0.0018075600000000, 0.0004955500000000 ] - [ -0.0035995700000000, 0.0032688500000000, 0.0010475700000000 ] - [ -0.0027248600000000, 0.0050677200000000, 0.0019201300000000 ] - [ -0.0039238800000000, 0.0026622300000000, 0.0007719500000000 ] - [ -0.0013632300000000, 0.0045703700000000, -0.0076161100000000 ] - [ 0.0017141100000000, 0.0033338200000000, 0.0000338100000000 ] - [ 0.0026572600000000, 0.0031968000000000, -0.0016526000000000 ] - [ 0.0027483100000000, 0.0028469500000000, -0.0011156200000000 ] - [ 0.0020601000000000, -0.0028809300000000, -0.0007430400000000 ] - [ 0.0009092100000000, -0.0003006500000000, -0.0060551200000000 ] - [ 0.0024991600000000, -0.0027428100000000, -0.0009525500000000 ] - [ 0.0030068400000000, -0.0034557400000000, -0.0015399100000000 ] - [ -0.0027658700000000, -0.0065137500000000, 0.0043390300000000 ] - [ 0.0003873300000000, 0.0002835900000000, 0.0021272500000000 ] - [ 0.0015159500000000, 0.0001645400000000, 0.0024343600000000 ] - [ 0.0015635100000000, -0.0023941900000000, 0.0023045200000000 ] - [ -0.0044142300000000, -0.0039624900000000, 0.0029302300000000 ] - [ -0.0034988600000000, -0.0013220600000000, -0.0024129900000000 ] - [ -0.0021960600000000, -0.0015670000000000, -0.0018339800000000 ] - [ -0.0026692800000000, -0.0021232500000000, -0.0024342700000000 ] - [ -0.0058919300000000, 0.0005060400000000, -0.0004399300000000 ] - [ -0.0024356500000000, 0.0014080400000000, 0.0011847100000000 ] - [ -0.0030652400000000, 0.0011283000000000, 0.0014046900000000 ] - [ -0.0027014200000000, 0.0016477400000000, 0.0010895600000000 ] - [ -0.0033568500000000, 0.0017346900000000, 0.0042872100000000 ] - [ 0.0004788700000000, -0.0000754400000000, 0.0022666600000000 ] - [ -0.0005697700000000, -0.0000216700000000, 0.0017292600000000 ] - [ 0.0001413600000000, -0.0000426300000000, 0.0020878100000000 ] - [ 0.0045544600000000, -0.0019560700000000, -0.0014873800000000 ] - [ 0.0006854100000000, -0.0017781500000000, -0.0008534600000000 ] - [ 0.0031439300000000, -0.0016075100000000, -0.0012371000000000 ] - [ 0.0028425500000000, -0.0015685500000000, -0.0012291200000000 ] - [ 0.0026600400000000, 0.0019325100000000, -0.0003478100000000 ] - [ 0.0024797100000000, 0.0013751800000000, -0.0012952200000000 ] - [ 0.0028860400000000, 0.0014306800000000, -0.0010107000000000 ] - [ 0.0028700900000000, 0.0015552500000000, -0.0014151500000000 ] - [ -0.0025218300000000, -0.0010210000000000, 0.0008058600000000 ] - [ -0.0025664700000000, -0.0018437700000000, 0.0017232000000000 ] - [ -0.0029155500000000, -0.0018728100000000, 0.0007336900000000 ] - [ -0.0022430400000000, -0.0004728100000000, 0.0022004200000000 ] - [ -0.0091494500000000, 0.0058116800000000, -0.0024619700000000 ] - [ 0.0010266100000000, 0.0002962500000000, -0.0018468900000000 ] - [ -0.0006217000000000, 0.0006336900000000, -0.0023115300000000 ] - [ 0.0005945000000000, -0.0004493900000000, -0.0018678800000000 ] - [ -0.0002615100000000, 0.0001516200000000, -0.0027285400000000 ] - [ 0.0005422700000000, 0.0003502300000000, -0.0013603900000000 ] - [ -0.0000230900000000, -0.0000510900000000, -0.0023949300000000 ] - [ 0.0004450000000000, -0.0000820800000000, -0.0015224400000000 ] - [ -0.0015007600000000, 0.0014553800000000, 0.0012335500000000 ] - [ 0.0006717800000000, -0.0001067700000000, 0.0025569200000000 ] - [ -0.0004151600000000, 0.0002191400000000, 0.0017029600000000 ] - [ 0.0001203700000000, 0.0001023800000000, 0.0021600900000000 ] - [ 0.0004363700000000, -0.0002297500000000, -0.0011064700000000 ] - [ 0.0007570500000000, -0.0000019200000000, 0.0017572200000000 ] - [ -0.0001925800000000, -0.0002276300000000, -0.0001007300000000 ] - [ 0.0001547800000000, -0.0000999000000000, 0.0005589600000000 ] - [ -0.0076963000000000, 0.0035758200000000, -0.0027225900000000 ] - [ -0.0009467000000000, 0.0002890100000000, -0.0006088400000000 ] - [ -0.0031548300000000, 0.0006318600000000, -0.0006254000000000 ] - [ -0.0013362000000000, 0.0001878500000000, -0.0007372900000000 ] - [ -0.0093925800000000, -0.0051004800000000, -0.0032595300000000 ] - [ 0.0014009100000000, -0.0001422300000000, 0.0000917500000000 ] - [ -0.0005297600000000, -0.0007324100000000, 0.0007592200000000 ] - [ 0.0003137500000000, 0.0003920500000000, 0.0001990100000000 ] - [ 0.0030654600000000, -0.0007260900000000, 0.0003405400000000 ] - [ 0.0025485400000000, 0.0008452200000000, 0.0011386100000000 ] - [ 0.0034863600000000, 0.0008466000000000, 0.0000389600000000 ] - [ 0.0019911000000000, -0.0015847900000000, 0.0010208300000000 ] - [ -0.0008235100000000, -0.0003707700000000, -0.0017465800000000 ] - [ 0.0009378200000000, -0.0002030400000000, 0.0005298000000000 ] - [ -0.0006273100000000, 0.0001073000000000, -0.0006825300000000 ] - [ 0.0004992200000000, -0.0002446800000000, 0.0002510800000000 ] - [ -0.0015337700000000, -0.0005820200000000, -0.0025552400000000 ] - [ -0.0005058800000000, -0.0009439600000000, 0.0005918000000000 ] - [ -0.0019893500000000, -0.0002871100000000, -0.0009947900000000 ] - [ -0.0017651800000000, -0.0001368500000000, -0.0004560600000000 ] - [ -0.0042020300000000, 0.0002271400000000, -0.0001814800000000 ] - [ 0.0008865400000000, 0.0000207100000000, 0.0000450800000000 ] - [ -0.0006754000000000, -0.0002917200000000, -0.0007559000000000 ] - [ 0.0006580300000000, 0.0002566400000000, 0.0000685200000000 ] - [ 0.0012456000000000, -0.0002545800000000, 0.0023793500000000 ] - [ 0.0021827800000000, 0.0005565900000000, 0.0009485200000000 ] - [ 0.0016873500000000, 0.0004557900000000, 0.0009376700000000 ] - [ 0.0020686600000000, 0.0001952300000000, 0.0007175900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0036833400000000, -0.0578309900000000, 0.0003503500000000 ] - [ 0.0018011200000000, -0.0014059400000000, -0.0001001000000000 ] - [ 0.0015292200000000, 0.0014520300000000, -0.0002632000000000 ] - [ 0.0017035500000000, -0.0002035400000000, -0.0002294700000000 ] - [ -0.0030756600000000, -0.0010782600000000, 0.0014889700000000 ] - [ -0.0000559900000000, -0.0002740700000000, 0.0008553700000000 ] - [ -0.0011702100000000, 0.0021299500000000, 0.0001793600000000 ] - [ -0.0020466900000000, 0.0018911900000000, -0.0000838700000000 ] - [ 0.0010852300000000, 0.0000098900000000, -0.0000589000000000 ] - [ 0.0016386200000000, 0.0006594100000000, -0.0001324600000000 ] - [ 0.0015048000000000, 0.0020082900000000, -0.0002270100000000 ] - [ 0.0016607600000000, 0.0012909900000000, -0.0002168300000000 ] - [ -0.0031175400000000, 0.0025567600000000, -0.0035391400000000 ] - [ -0.0011385900000000, -0.0007640500000000, 0.0004692000000000 ] - [ -0.0004495900000000, 0.0025757100000000, 0.0030446600000000 ] - [ -0.0018109300000000, -0.0007646100000000, -0.0000541400000000 ] - [ -0.0028329700000000, -0.0036995400000000, 0.0022605800000000 ] - [ -0.0030612400000000, -0.0034354600000000, 0.0012836600000000 ] - [ -0.0031990400000000, -0.0019426900000000, 0.0003194500000000 ] - [ -0.0028246200000000, -0.0025799700000000, 0.0013481400000000 ] - [ -0.0026478600000000, 0.0046398700000000, -0.0001387300000000 ] - [ -0.0021824100000000, 0.0017836900000000, -0.0021296500000000 ] - [ 0.0013538300000000, 0.0065454400000000, -0.0058541900000000 ] - [ -0.0022006700000000, 0.0019086100000000, -0.0020690200000000 ] - [ 0.0026340600000000, -0.0000886000000000, 0.0025241400000000 ] - [ 0.0031559000000000, -0.0000295300000000, 0.0025406700000000 ] - [ 0.0020577300000000, 0.0026815500000000, 0.0021603700000000 ] - [ 0.0020176300000000, 0.0026801500000000, 0.0021998800000000 ] - [ 0.0019003600000000, 0.0084842300000000, 0.0036956800000000 ] - [ -0.0034654400000000, 0.0026946600000000, 0.0010115800000000 ] - [ -0.0056084700000000, 0.0068139600000000, 0.0025512600000000 ] - [ -0.0021246600000000, 0.0033258900000000, 0.0015157500000000 ] - [ 0.0037318200000000, -0.0006920500000000, 0.0010175400000000 ] - [ 0.0033334700000000, 0.0019811200000000, -0.0010809300000000 ] - [ 0.0025096100000000, 0.0039541600000000, -0.0017163500000000 ] - [ 0.0026084900000000, 0.0038148800000000, -0.0014636500000000 ] - [ 0.0030870700000000, -0.0034379900000000, -0.0012590900000000 ] - [ -0.0033441400000000, -0.0056861200000000, -0.0051806600000000 ] - [ 0.0025783400000000, -0.0023831600000000, -0.0011645600000000 ] - [ 0.0035058600000000, -0.0017120900000000, -0.0004489100000000 ] - [ 0.0057941200000000, -0.0002695300000000, 0.0005289400000000 ] - [ 0.0014743000000000, -0.0031458500000000, 0.0027371000000000 ] - [ 0.0011212900000000, 0.0006078200000000, 0.0023210000000000 ] - [ 0.0031487400000000, -0.0008751500000000, 0.0018207900000000 ] - [ 0.0013908800000000, -0.0057077600000000, -0.0062302900000000 ] - [ -0.0018724800000000, -0.0026654900000000, -0.0023465400000000 ] - [ -0.0028167000000000, -0.0007016000000000, -0.0017068000000000 ] - [ -0.0022436000000000, -0.0011515200000000, -0.0021514700000000 ] - [ -0.0020052900000000, 0.0056151100000000, 0.0036632100000000 ] - [ -0.0029241000000000, 0.0019220800000000, 0.0012521400000000 ] - [ -0.0023339700000000, -0.0001301600000000, 0.0015060800000000 ] - [ -0.0029605000000000, 0.0011574700000000, 0.0012399700000000 ] - [ -0.0012612500000000, 0.0051833300000000, 0.0049373700000000 ] - [ -0.0002272600000000, 0.0001939300000000, 0.0019409900000000 ] - [ -0.0003326100000000, -0.0014551500000000, 0.0023167500000000 ] - [ -0.0002148000000000, -0.0004582800000000, 0.0019458000000000 ] - [ 0.0024952900000000, -0.0002241800000000, -0.0009033900000000 ] - [ 0.0021849200000000, 0.0013006400000000, -0.0016963800000000 ] - [ 0.0030444300000000, -0.0021670300000000, -0.0012177100000000 ] - [ 0.0030978600000000, -0.0025200700000000, -0.0010883500000000 ] - [ 0.0027908100000000, 0.0016040800000000, -0.0019174600000000 ] - [ 0.0028247100000000, 0.0021741000000000, 0.0002195400000000 ] - [ 0.0030355700000000, 0.0011388800000000, -0.0009263600000000 ] - [ 0.0026745200000000, 0.0009587200000000, -0.0015660600000000 ] - [ -0.0039234700000000, -0.0022395700000000, 0.0016495000000000 ] - [ -0.0023444600000000, -0.0015868400000000, 0.0017709200000000 ] - [ -0.0026011000000000, -0.0015608900000000, 0.0012158200000000 ] - [ -0.0034524600000000, -0.0021633200000000, 0.0005850000000000 ] - [ -0.0065311500000000, 0.0068194100000000, -0.0027611700000000 ] - [ -0.0000640900000000, 0.0001890900000000, -0.0019775100000000 ] - [ -0.0001015600000000, -0.0015192200000000, -0.0021984000000000 ] - [ 0.0002952700000000, -0.0004425400000000, -0.0020013100000000 ] - [ 0.0004746600000000, -0.0000384000000000, -0.0011071300000000 ] - [ -0.0001258500000000, 0.0002124000000000, -0.0023564500000000 ] - [ 0.0000278200000000, -0.0003414700000000, -0.0021534700000000 ] - [ 0.0001957800000000, -0.0002354400000000, -0.0017075000000000 ] - [ -0.0002549600000000, 0.0028051200000000, 0.0018978800000000 ] - [ -0.0002203400000000, 0.0005930400000000, 0.0018788500000000 ] - [ 0.0000504000000000, -0.0008734200000000, 0.0018725800000000 ] - [ -0.0001727100000000, -0.0003069100000000, 0.0018404400000000 ] - [ -0.0001831100000000, 0.0005920300000000, -0.0002262300000000 ] - [ 0.0001723200000000, 0.0016712400000000, 0.0009077600000000 ] - [ 0.0000247100000000, -0.0008369000000000, 0.0001978500000000 ] - [ -0.0001385800000000, -0.0009325300000000, -0.0000592300000000 ] - [ -0.0040024700000000, 0.0146429300000000, -0.0063268300000000 ] - [ -0.0022109800000000, 0.0004381800000000, -0.0008634700000000 ] - [ -0.0024557100000000, -0.0016593700000000, -0.0013627900000000 ] - [ -0.0016942700000000, 0.0000832800000000, -0.0006972400000000 ] - [ 0.0047456300000000, 0.0092408000000000, 0.0032001300000000 ] - [ -0.0002069500000000, 0.0007118600000000, 0.0001364100000000 ] - [ 0.0000695700000000, -0.0014248500000000, 0.0007857000000000 ] - [ -0.0002309600000000, -0.0003068900000000, 0.0003037300000000 ] - [ 0.0033685700000000, -0.0005146700000000, 0.0004245800000000 ] - [ 0.0004614200000000, -0.0012171200000000, -0.0000319900000000 ] - [ 0.0008773700000000, -0.0008170800000000, 0.0011661300000000 ] - [ 0.0045968800000000, -0.0004304500000000, 0.0005055800000000 ] - [ 0.0006614900000000, -0.0000547800000000, -0.0013675200000000 ] - [ -0.0001891600000000, -0.0000629100000000, -0.0004277400000000 ] - [ -0.0007493600000000, -0.0013125200000000, 0.0008188900000000 ] - [ 0.0001605100000000, -0.0003582700000000, -0.0002375900000000 ] - [ -0.0023271800000000, 0.0015652100000000, -0.0002688200000000 ] - [ -0.0023803500000000, 0.0007860400000000, -0.0012767400000000 ] - [ -0.0018213200000000, -0.0011231600000000, -0.0006535500000000 ] - [ -0.0018235700000000, -0.0008207800000000, -0.0007436700000000 ] - [ -0.0031998700000000, 0.0041233500000000, -0.0000523400000000 ] - [ -0.0000554800000000, 0.0005071400000000, -0.0002503600000000 ] - [ 0.0004298500000000, -0.0016095600000000, -0.0011865400000000 ] - [ -0.0000162600000000, -0.0000968200000000, -0.0002143800000000 ] - [ 0.0027128100000000, 0.0018268700000000, 0.0016746700000000 ] - [ 0.0015558700000000, 0.0008209700000000, 0.0001362700000000 ] - [ 0.0018440500000000, -0.0006908300000000, 0.0005069800000000 ] - [ 0.0021437100000000, -0.0003095900000000, 0.0009497200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005459900000000, 0.0558952800000000, -0.0006446000000000 ] - [ 0.0014358800000000, -0.0002579400000000, -0.0003279900000000 ] - [ 0.0017093900000000, -0.0031102100000000, -0.0001632300000000 ] - [ 0.0015339100000000, -0.0014615100000000, -0.0001969900000000 ] - [ -0.0001617100000000, 0.0027495200000000, -0.0010658400000000 ] - [ -0.0031809800000000, 0.0019386100000000, -0.0004199900000000 ] - [ -0.0020626700000000, -0.0004691300000000, 0.0002485000000000 ] - [ -0.0011956500000000, -0.0002364300000000, 0.0005116700000000 ] - [ 0.0021623800000000, 0.0016379900000000, -0.0003637400000000 ] - [ 0.0015949500000000, 0.0010031200000000, -0.0002962900000000 ] - [ 0.0017377200000000, -0.0003533000000000, -0.0001992700000000 ] - [ 0.0015726800000000, 0.0003749400000000, -0.0002132100000000 ] - [ -0.0001085400000000, -0.0042419800000000, 0.0039929600000000 ] - [ -0.0021023000000000, -0.0008911900000000, -0.0000414900000000 ] - [ -0.0027778700000000, -0.0042234100000000, -0.0025854800000000 ] - [ -0.0014279300000000, -0.0008959200000000, 0.0004820000000000 ] - [ -0.0027515000000000, -0.0022980400000000, 0.0002598300000000 ] - [ -0.0025336500000000, -0.0025581400000000, 0.0012234400000000 ] - [ -0.0023872000000000, -0.0040586800000000, 0.0021954000000000 ] - [ -0.0027644500000000, -0.0034223300000000, 0.0011666300000000 ] - [ -0.0018154100000000, -0.0009918200000000, -0.0042060900000000 ] - [ -0.0022984100000000, 0.0018648200000000, -0.0021937200000000 ] - [ -0.0058103600000000, -0.0028533500000000, 0.0014843400000000 ] - [ -0.0022718900000000, 0.0017414100000000, -0.0022608300000000 ] - [ 0.0018363300000000, 0.0037455000000000, 0.0017994800000000 ] - [ 0.0013149000000000, 0.0036808600000000, 0.0017902500000000 ] - [ 0.0024115600000000, 0.0009692400000000, 0.0021728000000000 ] - [ 0.0024514800000000, 0.0009737500000000, 0.0021307200000000 ] - [ -0.0075301300000000, -0.0025280300000000, -0.0011816100000000 ] - [ -0.0021230400000000, 0.0033032400000000, 0.0014977500000000 ] - [ 0.0000028200000000, -0.0007870600000000, -0.0000275800000000 ] - [ -0.0034654800000000, 0.0026729300000000, 0.0009968800000000 ] - [ 0.0018401700000000, 0.0067047000000000, -0.0035421700000000 ] - [ 0.0022593400000000, 0.0040187400000000, -0.0014401500000000 ] - [ 0.0030749900000000, 0.0020482500000000, -0.0008014200000000 ] - [ 0.0029777600000000, 0.0021858800000000, -0.0010508400000000 ] - [ 0.0024988000000000, -0.0025636200000000, -0.0012563700000000 ] - [ 0.0089034200000000, -0.0003227600000000, 0.0026609600000000 ] - [ 0.0030129800000000, -0.0036172400000000, -0.0013479500000000 ] - [ 0.0020803000000000, -0.0042898700000000, -0.0020693500000000 ] - [ -0.0013156900000000, -0.0033903200000000, 0.0038053600000000 ] - [ 0.0029979000000000, -0.0005181200000000, 0.0015941800000000 ] - [ 0.0033477500000000, -0.0042561500000000, 0.0020106700000000 ] - [ 0.0013143100000000, -0.0027802300000000, 0.0025127600000000 ] - [ -0.0058608400000000, 0.0020787000000000, 0.0019009500000000 ] - [ -0.0026051000000000, -0.0009820900000000, -0.0019788000000000 ] - [ -0.0016529000000000, -0.0029533500000000, -0.0026209900000000 ] - [ -0.0022254000000000, -0.0025045900000000, -0.0021812100000000 ] - [ -0.0038717900000000, -0.0026341100000000, -0.0013468200000000 ] - [ -0.0028965200000000, 0.0011153800000000, 0.0011839900000000 ] - [ -0.0034862700000000, 0.0031659700000000, 0.0009303300000000 ] - [ -0.0028598200000000, 0.0018804100000000, 0.0011942900000000 ] - [ 0.0009128300000000, -0.0053806400000000, -0.0009188400000000 ] - [ -0.0000679200000000, -0.0004341800000000, 0.0019557300000000 ] - [ 0.0000318300000000, 0.0012150500000000, 0.0015784200000000 ] - [ -0.0000826300000000, 0.0002191100000000, 0.0019530800000000 ] - [ 0.0033248700000000, -0.0028132600000000, -0.0015284900000000 ] - [ 0.0036191500000000, -0.0043436000000000, -0.0007417900000000 ] - [ 0.0027752200000000, -0.0008699500000000, -0.0012163800000000 ] - [ 0.0027228100000000, -0.0005167100000000, -0.0013448200000000 ] - [ 0.0030305800000000, 0.0014337100000000, -0.0005146900000000 ] - [ 0.0029936200000000, 0.0008651000000000, -0.0026483600000000 ] - [ 0.0027865400000000, 0.0018956900000000, -0.0015071400000000 ] - [ 0.0031475700000000, 0.0020789400000000, -0.0008671300000000 ] - [ -0.0018943900000000, -0.0007938900000000, 0.0007791900000000 ] - [ -0.0034752400000000, -0.0014513200000000, 0.0006634700000000 ] - [ -0.0032214500000000, -0.0014691800000000, 0.0012153900000000 ] - [ -0.0023650700000000, -0.0008685800000000, 0.0018513700000000 ] - [ 0.0071632500000000, -0.0073648900000000, -0.0011294600000000 ] - [ 0.0003594500000000, -0.0004331100000000, -0.0019176100000000 ] - [ 0.0003960900000000, 0.0012756700000000, -0.0017007000000000 ] - [ 0.0000029300000000, 0.0002034900000000, -0.0018931000000000 ] - [ -0.0001765500000000, 0.0002774400000000, -0.0027929700000000 ] - [ 0.0004189400000000, 0.0000260100000000, -0.0015383400000000 ] - [ 0.0002698600000000, 0.0005877700000000, -0.0017426100000000 ] - [ 0.0001021100000000, 0.0004754100000000, -0.0021870200000000 ] - [ -0.0000297400000000, -0.0025541800000000, 0.0019827500000000 ] - [ -0.0000760100000000, -0.0003534600000000, 0.0020172300000000 ] - [ -0.0003518900000000, 0.0011148100000000, 0.0020247900000000 ] - [ -0.0001208400000000, 0.0005476300000000, 0.0020549300000000 ] - [ 0.0000665800000000, -0.0009542100000000, 0.0006756800000000 ] - [ -0.0002831600000000, -0.0020340100000000, -0.0004568000000000 ] - [ -0.0001360900000000, 0.0004781500000000, 0.0002500400000000 ] - [ 0.0000249600000000, 0.0005731700000000, 0.0005113400000000 ] - [ -0.0001275600000000, -0.0133821600000000, 0.0043514200000000 ] - [ -0.0016560500000000, 0.0000749400000000, -0.0006335400000000 ] - [ -0.0014126500000000, 0.0021756600000000, -0.0001211700000000 ] - [ -0.0021721700000000, 0.0004279700000000, -0.0008139000000000 ] - [ -0.0045716000000000, -0.0087253000000000, -0.0025929500000000 ] - [ 0.0000894000000000, -0.0003485900000000, 0.0003135800000000 ] - [ -0.0001775200000000, 0.0017830900000000, -0.0003370300000000 ] - [ 0.0001249400000000, 0.0006676500000000, 0.0001452500000000 ] - [ 0.0005020200000000, 0.0000030300000000, 0.0010674900000000 ] - [ 0.0034070800000000, 0.0007091900000000, 0.0015178600000000 ] - [ 0.0029893700000000, 0.0003071300000000, 0.0003315000000000 ] - [ -0.0007221900000000, -0.0000765900000000, 0.0009836300000000 ] - [ -0.0005627900000000, -0.0003084700000000, 0.0009225800000000 ] - [ 0.0003307900000000, -0.0003025500000000, -0.0000187100000000 ] - [ 0.0008529600000000, 0.0009511300000000, -0.0012649700000000 ] - [ -0.0000387000000000, -0.0000019700000000, -0.0002090300000000 ] - [ -0.0015427000000000, -0.0020809100000000, -0.0012212800000000 ] - [ -0.0014775300000000, -0.0013021600000000, -0.0002249800000000 ] - [ -0.0020450600000000, 0.0006131700000000, -0.0008407900000000 ] - [ -0.0020447700000000, 0.0003100300000000, -0.0007353100000000 ] - [ 0.0031909800000000, -0.0041009100000000, -0.0001966200000000 ] - [ 0.0001857300000000, -0.0001457400000000, -0.0001970600000000 ] - [ -0.0003257800000000, 0.0019663700000000, 0.0007330900000000 ] - [ 0.0001334400000000, 0.0004578500000000, -0.0002329700000000 ] - [ 0.0011555000000000, -0.0013159400000000, -0.0001750600000000 ] - [ 0.0023118600000000, -0.0003130500000000, 0.0013438700000000 ] - [ 0.0020232500000000, 0.0012047700000000, 0.0009895900000000 ] - [ 0.0017293700000000, 0.0008219800000000, 0.0005262700000000 ]- atom: 1 displacement: [ -0.0053278232563963, 0.0000000000000000, 0.0084625232258826 ] forces: - [ 0.0206985400000000, -0.0015028700000000, -0.0328247300000000 ] - [ 0.0010023500000000, -0.0008323900000000, -0.0001295900000000 ] - [ 0.0019674900000000, -0.0008233100000000, -0.0005990300000000 ] - [ 0.0014154000000000, -0.0008910300000000, -0.0001569900000000 ] - [ -0.0044343000000000, 0.0026786100000000, 0.0013223600000000 ] - [ -0.0006727600000000, 0.0005356900000000, -0.0012216800000000 ] - [ -0.0020914900000000, 0.0005650400000000, 0.0005079700000000 ] - [ -0.0014359900000000, 0.0008006400000000, 0.0000540100000000 ] - [ -0.0009696200000000, 0.0004182300000000, 0.0042530600000000 ] - [ 0.0021399300000000, 0.0007726600000000, -0.0002514900000000 ] - [ 0.0012499300000000, 0.0007742100000000, 0.0004331500000000 ] - [ 0.0017816500000000, 0.0008575000000000, -0.0004179200000000 ] - [ 0.0007759300000000, -0.0025963200000000, -0.0001186900000000 ] - [ -0.0020224300000000, -0.0007031800000000, 0.0005420200000000 ] - [ 0.0008638300000000, 0.0015552200000000, -0.0000687900000000 ] - [ -0.0018987200000000, -0.0007886100000000, 0.0006198500000000 ] - [ -0.0034437300000000, -0.0028473500000000, 0.0034369700000000 ] - [ -0.0020120200000000, -0.0031022400000000, 0.0014261100000000 ] - [ -0.0027343400000000, -0.0034126600000000, 0.0020592700000000 ] - [ -0.0026089000000000, -0.0029339700000000, 0.0012217500000000 ] - [ -0.0020479200000000, 0.0041149200000000, -0.0017627600000000 ] - [ -0.0024053500000000, 0.0016498700000000, -0.0020991300000000 ] - [ -0.0023021800000000, -0.0028968300000000, -0.0006828700000000 ] - [ -0.0023392300000000, 0.0019058300000000, -0.0020459900000000 ] - [ 0.0028417800000000, 0.0008847700000000, 0.0051227100000000 ] - [ 0.0024498200000000, 0.0018214500000000, 0.0033016700000000 ] - [ 0.0023066800000000, 0.0018879600000000, 0.0022990800000000 ] - [ 0.0023043000000000, 0.0017675100000000, 0.0022199000000000 ] - [ -0.0038197100000000, -0.0001226900000000, -0.0032169600000000 ] - [ -0.0032245100000000, 0.0030636300000000, 0.0012411600000000 ] - [ -0.0020455500000000, 0.0031451100000000, -0.0004871300000000 ] - [ -0.0031635700000000, 0.0029691700000000, 0.0011385800000000 ] - [ 0.0037088700000000, 0.0035795300000000, -0.0025346900000000 ] - [ 0.0012910500000000, 0.0032081800000000, -0.0006992700000000 ] - [ 0.0028314000000000, 0.0031234600000000, -0.0015841300000000 ] - [ 0.0026365400000000, 0.0027775000000000, -0.0010831900000000 ] - [ 0.0023874300000000, -0.0027892300000000, -0.0006198500000000 ] - [ 0.0066220100000000, -0.0037402200000000, -0.0010995000000000 ] - [ 0.0026217300000000, -0.0029110500000000, -0.0009518300000000 ] - [ 0.0031452600000000, -0.0030633700000000, -0.0014186700000000 ] - [ -0.0001226900000000, -0.0044500800000000, 0.0002972800000000 ] - [ 0.0016648300000000, -0.0004342300000000, 0.0017795800000000 ] - [ 0.0017940200000000, -0.0007891000000000, 0.0021367400000000 ] - [ 0.0018568600000000, -0.0022074600000000, 0.0021503100000000 ] - [ -0.0078443200000000, -0.0047617500000000, 0.0036338500000000 ] - [ -0.0021972200000000, -0.0018730400000000, -0.0023178700000000 ] - [ -0.0024514000000000, -0.0014884900000000, -0.0020726800000000 ] - [ -0.0021977800000000, -0.0019082900000000, -0.0022124100000000 ] - [ -0.0026970400000000, 0.0036333600000000, 0.0065736300000000 ] - [ -0.0026674900000000, 0.0015875900000000, 0.0008137700000000 ] - [ -0.0032897200000000, 0.0019125600000000, 0.0013343300000000 ] - [ -0.0028400500000000, 0.0015592200000000, 0.0010476200000000 ] - [ -0.0042532900000000, 0.0051533800000000, 0.0094298800000000 ] - [ -0.0001087700000000, -0.0000755300000000, 0.0018321700000000 ] - [ -0.0002711200000000, 0.0003543800000000, 0.0017988500000000 ] - [ -0.0000986300000000, -0.0001317900000000, 0.0019116600000000 ] - [ 0.0035460400000000, -0.0014036600000000, -0.0010016800000000 ] - [ 0.0014675200000000, -0.0018421200000000, 0.0009314500000000 ] - [ 0.0030420400000000, -0.0015567200000000, -0.0012421200000000 ] - [ 0.0028413900000000, -0.0014970200000000, -0.0010460300000000 ] - [ 0.0023883600000000, 0.0014569500000000, -0.0013635700000000 ] - [ 0.0028710600000000, 0.0015848000000000, -0.0022203600000000 ] - [ 0.0028019600000000, 0.0016709800000000, -0.0012111700000000 ] - [ 0.0029692700000000, 0.0013903100000000, -0.0015564100000000 ] - [ -0.0019526700000000, -0.0008025700000000, 0.0006858000000000 ] - [ -0.0029167500000000, -0.0015367200000000, 0.0016656900000000 ] - [ -0.0023757400000000, -0.0019007600000000, 0.0008738900000000 ] - [ -0.0030429300000000, -0.0014242200000000, 0.0014537600000000 ] - [ -0.0053830400000000, 0.0034507000000000, -0.0005232600000000 ] - [ 0.0004937000000000, 0.0000533800000000, -0.0019477400000000 ] - [ 0.0000897900000000, -0.0000075700000000, -0.0015358100000000 ] - [ 0.0002232000000000, -0.0001957200000000, -0.0019400300000000 ] - [ 0.0002036100000000, 0.0004732100000000, -0.0029418900000000 ] - [ -0.0001157200000000, -0.0000282000000000, -0.0020614100000000 ] - [ 0.0004282300000000, -0.0005150200000000, -0.0026597600000000 ] - [ 0.0000534200000000, 0.0002582300000000, -0.0020137700000000 ] - [ 0.0001169000000000, 0.0018688900000000, 0.0027078100000000 ] - [ -0.0000458700000000, 0.0000323100000000, 0.0021791900000000 ] - [ -0.0000851500000000, 0.0000520500000000, 0.0018948400000000 ] - [ -0.0001368900000000, 0.0001744700000000, 0.0020152000000000 ] - [ 0.0014332300000000, -0.0004501000000000, -0.0018814200000000 ] - [ -0.0008040700000000, -0.0000573300000000, 0.0001659900000000 ] - [ 0.0000501200000000, -0.0002252000000000, -0.0000591000000000 ] - [ -0.0001131900000000, -0.0000559700000000, 0.0003409500000000 ] - [ -0.0040284000000000, -0.0028743400000000, 0.0034337300000000 ] - [ -0.0016008300000000, 0.0002307100000000, -0.0008515500000000 ] - [ -0.0030503500000000, 0.0000733000000000, 0.0002413800000000 ] - [ -0.0016551200000000, 0.0002732400000000, -0.0008448100000000 ] - [ -0.0027167700000000, -0.0003654100000000, 0.0037374400000000 ] - [ 0.0005614600000000, 0.0000244100000000, 0.0000366800000000 ] - [ -0.0003195300000000, -0.0002128400000000, 0.0007519600000000 ] - [ 0.0001341300000000, 0.0003383900000000, 0.0001775800000000 ] - [ 0.0026250300000000, -0.0005794600000000, 0.0006660300000000 ] - [ 0.0020296600000000, 0.0000769300000000, 0.0016769600000000 ] - [ 0.0027328800000000, 0.0001278500000000, 0.0007870300000000 ] - [ 0.0006239900000000, -0.0004387400000000, 0.0014771100000000 ] - [ 0.0003984000000000, -0.0008318600000000, -0.0013232800000000 ] - [ -0.0000233400000000, -0.0001327100000000, -0.0001990200000000 ] - [ 0.0004182400000000, 0.0008104800000000, -0.0011896700000000 ] - [ -0.0000733500000000, -0.0002445000000000, -0.0001876800000000 ] - [ 0.0002716300000000, -0.0007771200000000, -0.0026139500000000 ] - [ -0.0023497600000000, -0.0003663000000000, -0.0005481100000000 ] - [ -0.0016734900000000, -0.0001846400000000, -0.0010478300000000 ] - [ -0.0020486800000000, -0.0002549100000000, -0.0006431200000000 ] - [ -0.0009615500000000, -0.0000062200000000, 0.0042647800000000 ] - [ 0.0002968700000000, 0.0001075000000000, -0.0002706900000000 ] - [ 0.0001024600000000, -0.0002107000000000, 0.0004556300000000 ] - [ 0.0001633900000000, 0.0002063200000000, -0.0002087600000000 ] - [ 0.0002136800000000, 0.0007047300000000, 0.0000139900000000 ] - [ 0.0025415000000000, 0.0002576000000000, 0.0000241800000000 ] - [ 0.0016697300000000, -0.0000124600000000, 0.0006974300000000 ] - [ 0.0020245500000000, 0.0003132300000000, 0.0005160800000000 ]- atom: 1 displacement: [ 0.0053278232563963, 0.0000000000000000, -0.0084625232258826 ] forces: - [ -0.0171987800000000, -0.0000882100000000, 0.0320881900000000 ] - [ 0.0022328400000000, -0.0008320300000000, -0.0002973900000000 ] - [ 0.0012719300000000, -0.0008360400000000, 0.0001712400000000 ] - [ 0.0018225500000000, -0.0007736600000000, -0.0002687300000000 ] - [ 0.0012089300000000, -0.0010374700000000, -0.0008869900000000 ] - [ -0.0025626700000000, 0.0011209400000000, 0.0016475400000000 ] - [ -0.0011465700000000, 0.0010979000000000, -0.0000776900000000 ] - [ -0.0018023500000000, 0.0008521200000000, 0.0003755200000000 ] - [ 0.0042168800000000, 0.0012507100000000, -0.0046853900000000 ] - [ 0.0010985800000000, 0.0008880300000000, -0.0001766400000000 ] - [ 0.0019910500000000, 0.0008758800000000, -0.0008584500000000 ] - [ 0.0014526600000000, 0.0008071500000000, -0.0000127200000000 ] - [ -0.0040039900000000, 0.0009279900000000, 0.0005396500000000 ] - [ -0.0012201500000000, -0.0009546800000000, -0.0001140300000000 ] - [ -0.0040873900000000, -0.0032170100000000, 0.0004808000000000 ] - [ -0.0013419100000000, -0.0008691400000000, -0.0001904100000000 ] - [ -0.0021475500000000, -0.0031658100000000, -0.0009192700000000 ] - [ -0.0035772900000000, -0.0028914400000000, 0.0010807400000000 ] - [ -0.0028518500000000, -0.0025892400000000, 0.0004603700000000 ] - [ -0.0029798300000000, -0.0030668800000000, 0.0012923200000000 ] - [ -0.0024220900000000, -0.0004592100000000, -0.0025616100000000 ] - [ -0.0020761100000000, 0.0019945300000000, -0.0022230400000000 ] - [ -0.0021915800000000, 0.0065749000000000, -0.0036368900000000 ] - [ -0.0021308300000000, 0.0017467700000000, -0.0022844200000000 ] - [ 0.0016402300000000, 0.0027591100000000, -0.0007818400000000 ] - [ 0.0020133300000000, 0.0018323200000000, 0.0010354000000000 ] - [ 0.0021631300000000, 0.0017645600000000, 0.0020324600000000 ] - [ 0.0021624200000000, 0.0018871800000000, 0.0021142400000000 ] - [ -0.0017584700000000, 0.0061199000000000, 0.0057227600000000 ] - [ -0.0023669100000000, 0.0029323300000000, 0.0012681500000000 ] - [ -0.0035289800000000, 0.0028505600000000, 0.0029900800000000 ] - [ -0.0024262800000000, 0.0030310400000000, 0.0013764600000000 ] - [ 0.0018664100000000, 0.0024363100000000, -0.0000088700000000 ] - [ 0.0042884900000000, 0.0027945300000000, -0.0018211800000000 ] - [ 0.0027517600000000, 0.0028798400000000, -0.0009368600000000 ] - [ 0.0029497100000000, 0.0032229400000000, -0.0014313900000000 ] - [ 0.0032042800000000, -0.0032066300000000, -0.0018879700000000 ] - [ -0.0010174600000000, -0.0022528800000000, -0.0013921600000000 ] - [ 0.0029695900000000, -0.0030898600000000, -0.0015594200000000 ] - [ 0.0024439500000000, -0.0029382700000000, -0.0010974100000000 ] - [ 0.0045829900000000, 0.0008049100000000, 0.0040660100000000 ] - [ 0.0028090100000000, -0.0032156300000000, 0.0025451000000000 ] - [ 0.0026699500000000, -0.0028542200000000, 0.0021964300000000 ] - [ 0.0026107500000000, -0.0014477300000000, 0.0021799000000000 ] - [ 0.0033278800000000, 0.0010583700000000, -0.0079164100000000 ] - [ -0.0022828600000000, -0.0017745100000000, -0.0020055000000000 ] - [ -0.0020144100000000, -0.0021635600000000, -0.0022600400000000 ] - [ -0.0022716400000000, -0.0017472700000000, -0.0021192200000000 ] - [ -0.0031941700000000, -0.0006837900000000, -0.0042384800000000 ] - [ -0.0031542700000000, 0.0014530300000000, 0.0016178500000000 ] - [ -0.0025323300000000, 0.0011264900000000, 0.0010996400000000 ] - [ -0.0029797100000000, 0.0014777800000000, 0.0013862200000000 ] - [ 0.0037707800000000, -0.0051121700000000, -0.0050936900000000 ] - [ -0.0001847000000000, -0.0001650500000000, 0.0020628300000000 ] - [ -0.0000300800000000, -0.0005946600000000, 0.0020987200000000 ] - [ -0.0001982200000000, -0.0001070900000000, 0.0019867500000000 ] - [ 0.0022768900000000, -0.0016328000000000, -0.0014371200000000 ] - [ 0.0042705800000000, -0.0011942800000000, -0.0033655200000000 ] - [ 0.0027792600000000, -0.0014809200000000, -0.0011920500000000 ] - [ 0.0029768800000000, -0.0015388100000000, -0.0013857100000000 ] - [ 0.0034263900000000, 0.0015789100000000, -0.0010658300000000 ] - [ 0.0029552200000000, 0.0014483700000000, -0.0002158500000000 ] - [ 0.0030200800000000, 0.0013647400000000, -0.0012197600000000 ] - [ 0.0028531800000000, 0.0016486400000000, -0.0008790700000000 ] - [ -0.0038644400000000, -0.0022246100000000, 0.0017475900000000 ] - [ -0.0029005200000000, -0.0015013600000000, 0.0007710400000000 ] - [ -0.0034424600000000, -0.0011364600000000, 0.0015586000000000 ] - [ -0.0027739500000000, -0.0016079500000000, 0.0009822100000000 ] - [ 0.0057463000000000, -0.0037846300000000, -0.0033492400000000 ] - [ -0.0001973700000000, -0.0002940100000000, -0.0019470200000000 ] - [ 0.0002101400000000, -0.0002298600000000, -0.0023615900000000 ] - [ 0.0000741300000000, -0.0000446600000000, -0.0019537700000000 ] - [ 0.0000926900000000, -0.0002287100000000, -0.0009584600000000 ] - [ 0.0004080400000000, 0.0002680300000000, -0.0018345800000000 ] - [ -0.0001313900000000, 0.0007533000000000, -0.0012381700000000 ] - [ 0.0002442900000000, -0.0000181200000000, -0.0018828200000000 ] - [ -0.0002383700000000, -0.0016076500000000, 0.0009673100000000 ] - [ -0.0002506000000000, 0.0002063300000000, 0.0017195000000000 ] - [ -0.0002144700000000, 0.0001896400000000, 0.0020011700000000 ] - [ -0.0001577000000000, 0.0000668400000000, 0.0018804500000000 ] - [ -0.0015639500000000, 0.0000881700000000, 0.0023263200000000 ] - [ 0.0006845400000000, -0.0003071000000000, 0.0002806400000000 ] - [ -0.0001625100000000, -0.0001333500000000, 0.0005065300000000 ] - [ -0.0000007300000000, -0.0003031400000000, 0.0001091300000000 ] - [ 0.0001274200000000, 0.0034287500000000, -0.0049362300000000 ] - [ -0.0022672300000000, 0.0002804000000000, -0.0006455500000000 ] - [ -0.0008220500000000, 0.0004406300000000, -0.0017274600000000 ] - [ -0.0022107700000000, 0.0002398300000000, -0.0006669200000000 ] - [ 0.0025765500000000, 0.0007048000000000, -0.0032869200000000 ] - [ -0.0006775500000000, 0.0003355600000000, 0.0004145500000000 ] - [ 0.0002134300000000, 0.0005698100000000, -0.0003019600000000 ] - [ -0.0002399500000000, 0.0000228600000000, 0.0002718700000000 ] - [ 0.0012475600000000, 0.0000712200000000, 0.0008237000000000 ] - [ 0.0018329500000000, -0.0005833200000000, -0.0001907200000000 ] - [ 0.0011318400000000, -0.0006426800000000, 0.0007072800000000 ] - [ 0.0032321800000000, -0.0000691300000000, 0.0000153800000000 ] - [ -0.0002942500000000, 0.0004825000000000, 0.0008694800000000 ] - [ 0.0001668500000000, -0.0002312300000000, -0.0002467700000000 ] - [ -0.0003085900000000, -0.0011755400000000, 0.0007392300000000 ] - [ 0.0001945500000000, -0.0001170800000000, -0.0002584200000000 ] - [ -0.0041280000000000, 0.0002656200000000, 0.0011249700000000 ] - [ -0.0015107000000000, -0.0001493800000000, -0.0009512600000000 ] - [ -0.0021925100000000, -0.0003244500000000, -0.0004456800000000 ] - [ -0.0018187200000000, -0.0002549000000000, -0.0008335100000000 ] - [ 0.0009827600000000, 0.0001642800000000, -0.0045939800000000 ] - [ -0.0001641600000000, 0.0002548400000000, -0.0001770100000000 ] - [ -0.0000039600000000, 0.0005693400000000, -0.0008985500000000 ] - [ -0.0000469400000000, 0.0001532900000000, -0.0002393300000000 ] - [ 0.0036394700000000, -0.0001872100000000, 0.0014891100000000 ] - [ 0.0013330200000000, 0.0002506900000000, 0.0014545900000000 ] - [ 0.0021981100000000, 0.0005254700000000, 0.0007995600000000 ] - [ 0.0018499100000000, 0.0001964800000000, 0.0009553600000000 ]- atom: 17 displacement: [ 0.0099999997480003, 0.0000000000000000, 0.0000022449931169 ] forces: - [ 0.0008666200000000, -0.0008645900000000, -0.0014552100000000 ] - [ 0.0021946900000000, -0.0010980400000000, 0.0010796900000000 ] - [ 0.0015090600000000, -0.0012368900000000, -0.0002140100000000 ] - [ 0.0016563300000000, -0.0008611900000000, 0.0000291900000000 ] - [ 0.0025536000000000, 0.0017700000000000, 0.0039438500000000 ] - [ -0.0005450000000000, 0.0013652300000000, -0.0008768600000000 ] - [ -0.0014848300000000, 0.0005500400000000, 0.0003459400000000 ] - [ -0.0015746200000000, 0.0006433400000000, 0.0000580500000000 ] - [ 0.0015622000000000, 0.0036433400000000, 0.0006341300000000 ] - [ 0.0027513400000000, 0.0001601300000000, 0.0000627600000000 ] - [ 0.0026811200000000, -0.0038910300000000, -0.0007539700000000 ] - [ 0.0024214400000000, 0.0015016100000000, -0.0002148400000000 ] - [ -0.0008825400000000, -0.0011264600000000, 0.0001919800000000 ] - [ 0.0002748000000000, 0.0053017800000000, 0.0059065500000000 ] - [ -0.0013215600000000, -0.0006127800000000, 0.0001933400000000 ] - [ -0.0018311300000000, -0.0015416000000000, 0.0004986400000000 ] - [ -0.1137239000000000, 0.0552230200000000, -0.0827625200000000 ] - [ -0.0020561900000000, -0.0029820400000000, 0.0014971600000000 ] - [ -0.0033316500000000, -0.0033302700000000, 0.0011136100000000 ] - [ -0.0024996100000000, -0.0030659300000000, 0.0013767700000000 ] - [ -0.0090459600000000, 0.0014698000000000, -0.0004227900000000 ] - [ -0.0018901500000000, 0.0020509100000000, -0.0020753800000000 ] - [ -0.0028637100000000, 0.0017972300000000, -0.0023249600000000 ] - [ -0.0020001900000000, 0.0017059200000000, -0.0021120500000000 ] - [ 0.0030952100000000, 0.0021593000000000, 0.0021361500000000 ] - [ 0.0163610400000000, -0.0076667100000000, -0.0003035300000000 ] - [ 0.0025271300000000, 0.0016236700000000, 0.0021085000000000 ] - [ 0.0022842800000000, 0.0021456200000000, 0.0021341100000000 ] - [ -0.0028342900000000, 0.0033309300000000, -0.0006255900000000 ] - [ -0.0020532400000000, 0.0034706500000000, 0.0021884900000000 ] - [ -0.0030817300000000, 0.0028375000000000, 0.0008252000000000 ] - [ -0.0025067400000000, 0.0028790200000000, 0.0016233800000000 ] - [ 0.0034484600000000, 0.0030977800000000, -0.0009330400000000 ] - [ -0.0078812200000000, -0.0005756400000000, -0.0004737800000000 ] - [ 0.0031302800000000, 0.0028893000000000, -0.0010429400000000 ] - [ 0.0021292000000000, 0.0026987200000000, -0.0010844600000000 ] - [ 0.0032561000000000, -0.0026719600000000, -0.0006710300000000 ] - [ 0.0022806900000000, -0.0043861400000000, -0.0030079400000000 ] - [ 0.0032568700000000, -0.0031703900000000, -0.0008623100000000 ] - [ 0.0022844700000000, -0.0028515300000000, -0.0021989700000000 ] - [ 0.0024317200000000, -0.0016131600000000, 0.0024334200000000 ] - [ 0.0017586800000000, -0.0018541200000000, 0.0020927400000000 ] - [ 0.0024989100000000, -0.0020589600000000, 0.0025621800000000 ] - [ 0.0018206300000000, -0.0019271100000000, 0.0016011600000000 ] - [ 0.0031209500000000, -0.0025937200000000, -0.0064717800000000 ] - [ -0.0010559400000000, -0.0019285500000000, -0.0016567700000000 ] - [ -0.0022733500000000, -0.0020182200000000, -0.0022913500000000 ] - [ -0.0019858600000000, -0.0018558200000000, -0.0020794800000000 ] - [ -0.0009968000000000, -0.0000568300000000, 0.0017172700000000 ] - [ -0.0034168100000000, 0.0015427800000000, 0.0008264700000000 ] - [ -0.0027587400000000, 0.0016121400000000, 0.0013713600000000 ] - [ -0.0030687700000000, 0.0016274900000000, 0.0010935600000000 ] - [ -0.0008919300000000, -0.0008454600000000, 0.0023435600000000 ] - [ -0.0007556800000000, 0.0006427400000000, 0.0011299300000000 ] - [ -0.0002904900000000, 0.0002440500000000, 0.0021162700000000 ] - [ -0.0004346400000000, -0.0007098900000000, 0.0017949700000000 ] - [ 0.0025126600000000, -0.0015647900000000, -0.0017960200000000 ] - [ 0.0028277100000000, -0.0017002900000000, 0.0002911300000000 ] - [ 0.0027227500000000, -0.0013797700000000, -0.0013933000000000 ] - [ 0.0030595800000000, -0.0014239900000000, -0.0010806000000000 ] - [ 0.0025489000000000, 0.0014071100000000, -0.0012717600000000 ] - [ 0.0043691200000000, 0.0031411900000000, -0.0011182400000000 ] - [ 0.0025125800000000, 0.0015643000000000, -0.0013273700000000 ] - [ 0.0044429300000000, 0.0019117200000000, -0.0001277700000000 ] - [ -0.0016189200000000, -0.0010254100000000, 0.0015230700000000 ] - [ -0.0033963100000000, -0.0016955900000000, 0.0009913100000000 ] - [ -0.0025140700000000, -0.0017150200000000, 0.0013447400000000 ] - [ -0.0031887100000000, -0.0014511200000000, 0.0010777600000000 ] - [ 0.0001549300000000, -0.0005521300000000, -0.0028809900000000 ] - [ 0.0004971300000000, -0.0005447900000000, -0.0027578900000000 ] - [ 0.0001656300000000, 0.0000262800000000, -0.0019500000000000 ] - [ 0.0001183900000000, 0.0000847800000000, -0.0019834800000000 ] - [ -0.0012547900000000, 0.0003742100000000, -0.0018757600000000 ] - [ -0.0015805700000000, -0.0010303200000000, -0.0016292600000000 ] - [ 0.0000477600000000, -0.0000871500000000, -0.0019377900000000 ] - [ 0.0000672300000000, 0.0004365500000000, -0.0019582800000000 ] - [ 0.0006035500000000, -0.0007908000000000, 0.0013127000000000 ] - [ -0.0005500900000000, 0.0002234700000000, 0.0020264900000000 ] - [ -0.0002480300000000, 0.0011448800000000, 0.0017947400000000 ] - [ -0.0002002200000000, 0.0001543300000000, 0.0020385900000000 ] - [ -0.0009063800000000, -0.0008465300000000, -0.0002667100000000 ] - [ -0.0016631900000000, 0.0013680600000000, 0.0017601300000000 ] - [ -0.0005547700000000, 0.0001976200000000, -0.0000107100000000 ] - [ -0.0000523900000000, -0.0003463500000000, 0.0004953400000000 ] - [ -0.0013042000000000, 0.0005227700000000, -0.0002804700000000 ] - [ -0.0022825400000000, 0.0003171900000000, -0.0010568500000000 ] - [ -0.0008689500000000, 0.0004063500000000, -0.0004931900000000 ] - [ -0.0022935700000000, 0.0001131300000000, -0.0010052900000000 ] - [ -0.0001639000000000, 0.0001135300000000, 0.0000823900000000 ] - [ 0.0008064100000000, 0.0016114400000000, -0.0010689800000000 ] - [ -0.0002270800000000, 0.0003637700000000, 0.0000230800000000 ] - [ 0.0007448100000000, -0.0000849700000000, 0.0000989200000000 ] - [ 0.0011873800000000, -0.0000312900000000, 0.0000450600000000 ] - [ 0.0020646000000000, -0.0007542400000000, 0.0015168400000000 ] - [ 0.0016950600000000, -0.0003546000000000, 0.0005389600000000 ] - [ 0.0020441400000000, 0.0000897800000000, 0.0011206500000000 ] - [ 0.0490180300000000, -0.0350345500000000, 0.0435330100000000 ] - [ -0.0005742500000000, -0.0003493500000000, -0.0002743500000000 ] - [ 0.0005523800000000, -0.0002444500000000, -0.0000708900000000 ] - [ -0.0001577600000000, -0.0000282800000000, -0.0002710600000000 ] - [ 0.0016903800000000, -0.0000451500000000, 0.0012967100000000 ] - [ -0.0028473900000000, -0.0001616000000000, -0.0009185200000000 ] - [ -0.0014830700000000, 0.0002754900000000, -0.0006027000000000 ] - [ -0.0022897900000000, -0.0002851000000000, -0.0008443500000000 ] - [ -0.0004306200000000, 0.0006660200000000, 0.0010251400000000 ] - [ -0.0011589900000000, -0.0001786900000000, -0.0014338900000000 ] - [ 0.0001673300000000, 0.0002889000000000, 0.0000070900000000 ] - [ -0.0000956200000000, 0.0003067100000000, -0.0004466000000000 ] - [ 0.0011342400000000, 0.0001887100000000, 0.0006702900000000 ] - [ 0.0494017700000000, -0.0148435300000000, 0.0361011200000000 ] - [ 0.0016485300000000, 0.0003374200000000, 0.0007105600000000 ] - [ 0.0022817100000000, 0.0003251500000000, 0.0005924700000000 ]- atom: 17 displacement: [ -0.0099999997480003, 0.0000000000000000, -0.0000022449931169 ] forces: - [ 0.0023854900000000, -0.0007865400000000, 0.0010304800000000 ] - [ 0.0010420300000000, -0.0005710700000000, -0.0014974600000000 ] - [ 0.0017289700000000, -0.0004200100000000, -0.0002162200000000 ] - [ 0.0015809100000000, -0.0008030300000000, -0.0004553600000000 ] - [ -0.0057861100000000, -0.0001176900000000, -0.0034826000000000 ] - [ -0.0027023300000000, 0.0002900100000000, 0.0013079900000000 ] - [ -0.0017543100000000, 0.0011159300000000, 0.0000835600000000 ] - [ -0.0016645100000000, 0.0010130700000000, 0.0003713400000000 ] - [ 0.0016787200000000, -0.0019680700000000, -0.0010455300000000 ] - [ 0.0004868100000000, 0.0015025800000000, -0.0004919900000000 ] - [ 0.0005501700000000, 0.0055343000000000, 0.0003372500000000 ] - [ 0.0008107300000000, 0.0001601400000000, -0.0002148300000000 ] - [ -0.0023493100000000, -0.0005404400000000, 0.0002312500000000 ] - [ -0.0035174400000000, -0.0069493600000000, -0.0055100000000000 ] - [ -0.0019137100000000, -0.0010468200000000, 0.0002303200000000 ] - [ -0.0014097600000000, -0.0001183600000000, -0.0000670900000000 ] - [ 0.1096948700000000, -0.0611290100000000, 0.0859570100000000 ] - [ -0.0035363800000000, -0.0030130600000000, 0.0010108800000000 ] - [ -0.0022522300000000, -0.0026728400000000, 0.0014067400000000 ] - [ -0.0030890800000000, -0.0029343900000000, 0.0011381700000000 ] - [ 0.0046441100000000, 0.0021909800000000, -0.0039385700000000 ] - [ -0.0025916900000000, 0.0015943100000000, -0.0022439900000000 ] - [ -0.0016048700000000, 0.0018553800000000, -0.0020068300000000 ] - [ -0.0024715500000000, 0.0019460600000000, -0.0022167200000000 ] - [ 0.0013836600000000, 0.0014930000000000, 0.0021943100000000 ] - [ -0.0120277800000000, 0.0114382400000000, 0.0045410100000000 ] - [ 0.0019416300000000, 0.0020293600000000, 0.0022241900000000 ] - [ 0.0021821000000000, 0.0015063500000000, 0.0021985300000000 ] - [ -0.0027511100000000, 0.0026616500000000, 0.0031399200000000 ] - [ -0.0035345900000000, 0.0025286600000000, 0.0003256000000000 ] - [ -0.0025025900000000, 0.0031669100000000, 0.0016892500000000 ] - [ -0.0030814200000000, 0.0031209700000000, 0.0008926100000000 ] - [ 0.0021401600000000, 0.0029030700000000, -0.0015816700000000 ] - [ 0.0134081100000000, 0.0065485700000000, -0.0020299500000000 ] - [ 0.0024532400000000, 0.0031149300000000, -0.0014784200000000 ] - [ 0.0034596100000000, 0.0033041800000000, -0.0014327400000000 ] - [ 0.0023335200000000, -0.0033260800000000, -0.0018375200000000 ] - [ 0.0033086400000000, -0.0016076500000000, 0.0004964900000000 ] - [ 0.0023343900000000, -0.0028310900000000, -0.0016476100000000 ] - [ 0.0033099800000000, -0.0031503400000000, -0.0003089900000000 ] - [ 0.0020380100000000, -0.0020395200000000, 0.0018949100000000 ] - [ 0.0027084300000000, -0.0017955200000000, 0.0022362000000000 ] - [ 0.0019675900000000, -0.0015925100000000, 0.0017647600000000 ] - [ 0.0026463200000000, -0.0017259300000000, 0.0027338800000000 ] - [ -0.0075324800000000, -0.0010783600000000, 0.0020839800000000 ] - [ -0.0034125900000000, -0.0017182500000000, -0.0026749000000000 ] - [ -0.0021950900000000, -0.0016334000000000, -0.0020403000000000 ] - [ -0.0024816000000000, -0.0017987800000000, -0.0022538900000000 ] - [ -0.0048425800000000, 0.0030893800000000, 0.0007805200000000 ] - [ -0.0024052600000000, 0.0014966000000000, 0.0016056600000000 ] - [ -0.0030641900000000, 0.0014220600000000, 0.0010645300000000 ] - [ -0.0027512500000000, 0.0014091100000000, 0.0013405000000000 ] - [ 0.0005844100000000, 0.0005980800000000, 0.0015565500000000 ] - [ 0.0004551100000000, -0.0008738700000000, 0.0027607900000000 ] - [ -0.0000101200000000, -0.0004837800000000, 0.0017822800000000 ] - [ 0.0001352500000000, 0.0004704200000000, 0.0021049800000000 ] - [ 0.0033072100000000, -0.0014694500000000, -0.0006382700000000 ] - [ 0.0029953900000000, -0.0013405600000000, -0.0027191100000000 ] - [ 0.0030984700000000, -0.0016577400000000, -0.0010406700000000 ] - [ 0.0027594600000000, -0.0016140500000000, -0.0013516400000000 ] - [ 0.0032707600000000, 0.0016279200000000, -0.0011613200000000 ] - [ 0.0014539400000000, -0.0000995200000000, -0.0013170900000000 ] - [ 0.0033094100000000, 0.0014717200000000, -0.0011045500000000 ] - [ 0.0013851300000000, 0.0011356500000000, -0.0023031200000000 ] - [ -0.0042021700000000, -0.0020136600000000, 0.0008844900000000 ] - [ -0.0024226200000000, -0.0013415600000000, 0.0014462300000000 ] - [ -0.0033059400000000, -0.0013229900000000, 0.0010881900000000 ] - [ -0.0026331900000000, -0.0015863600000000, 0.0013563100000000 ] - [ 0.0001429900000000, 0.0003173400000000, -0.0010091500000000 ] - [ -0.0001974100000000, 0.0003020600000000, -0.0011434200000000 ] - [ 0.0001343700000000, -0.0002695000000000, -0.0019461100000000 ] - [ 0.0001802300000000, -0.0003248900000000, -0.0019109900000000 ] - [ 0.0015438700000000, -0.0001292100000000, -0.0020197600000000 ] - [ 0.0018815500000000, 0.0012693300000000, -0.0022604500000000 ] - [ 0.0002486100000000, 0.0003247900000000, -0.0019600700000000 ] - [ 0.0002296300000000, -0.0001973300000000, -0.0019359700000000 ] - [ -0.0008966200000000, 0.0010437500000000, 0.0025920900000000 ] - [ 0.0002557600000000, 0.0000148800000000, 0.0018695100000000 ] - [ -0.0000486900000000, -0.0009146600000000, 0.0021021900000000 ] - [ -0.0000941100000000, 0.0000862700000000, 0.0018551600000000 ] - [ 0.0007784700000000, 0.0004830600000000, 0.0007082100000000 ] - [ 0.0015495600000000, -0.0017339700000000, -0.0012931800000000 ] - [ 0.0004461700000000, -0.0005568000000000, 0.0004578400000000 ] - [ -0.0000628300000000, -0.0000134300000000, -0.0000466600000000 ] - [ -0.0025679600000000, -0.0000139100000000, -0.0012150000000000 ] - [ -0.0015847700000000, 0.0001955400000000, -0.0004421100000000 ] - [ -0.0030272100000000, 0.0000987100000000, -0.0009886700000000 ] - [ -0.0015718900000000, 0.0003984300000000, -0.0005088700000000 ] - [ 0.0000437400000000, 0.0002466200000000, 0.0003668800000000 ] - [ -0.0009146400000000, -0.0012403700000000, 0.0015092300000000 ] - [ 0.0001265600000000, -0.0000042900000000, 0.0004276200000000 ] - [ -0.0008483800000000, 0.0004434000000000, 0.0003515200000000 ] - [ 0.0026843200000000, -0.0004791300000000, 0.0014512300000000 ] - [ 0.0017996600000000, 0.0002501600000000, -0.0000351800000000 ] - [ 0.0021697300000000, -0.0001598000000000, 0.0009612100000000 ] - [ 0.0018241400000000, -0.0005983800000000, 0.0003692100000000 ] - [ -0.0484587100000000, 0.0334323100000000, -0.0424386800000000 ] - [ 0.0007193600000000, -0.0000129800000000, -0.0001744400000000 ] - [ -0.0004477200000000, -0.0001172500000000, -0.0003801500000000 ] - [ 0.0002801400000000, -0.0003336400000000, -0.0001758800000000 ] - [ -0.0056167800000000, -0.0004281100000000, -0.0028183700000000 ] - [ -0.0010188100000000, -0.0003481200000000, -0.0005830100000000 ] - [ -0.0023828200000000, -0.0007863600000000, -0.0008921500000000 ] - [ -0.0015785400000000, -0.0002258300000000, -0.0006345500000000 ] - [ 0.0005259500000000, -0.0002987800000000, -0.0014662300000000 ] - [ 0.0012743500000000, 0.0005354900000000, 0.0009801900000000 ] - [ -0.0000648200000000, 0.0000683400000000, -0.0004549800000000 ] - [ 0.0002087900000000, 0.0000541100000000, -0.0000008900000000 ] - [ 0.0027284100000000, 0.0003278800000000, 0.0008335900000000 ] - [ -0.0473756000000000, 0.0163644900000000, -0.0367474700000000 ] - [ 0.0022192800000000, 0.0001749900000000, 0.0007850400000000 ] - [ 0.0015897700000000, 0.0001868900000000, 0.0008789800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0019492100000000, -0.0015325800000000, 0.0001826400000000 ] - [ 0.0010934200000000, -0.0012743500000000, -0.0006649300000000 ] - [ 0.0015459500000000, 0.0002321500000000, -0.0007470400000000 ] - [ 0.0017298300000000, -0.0004103700000000, -0.0000648800000000 ] - [ -0.0032030200000000, -0.0028857300000000, -0.0001070700000000 ] - [ -0.0019507400000000, -0.0001876500000000, 0.0002453100000000 ] - [ -0.0018144700000000, 0.0017866900000000, 0.0002348600000000 ] - [ -0.0014666500000000, 0.0016408700000000, 0.0000484100000000 ] - [ 0.0036991000000000, 0.0046419200000000, 0.0009150900000000 ] - [ 0.0012816900000000, 0.0011543800000000, -0.0003899600000000 ] - [ -0.0031527500000000, 0.0063192100000000, 0.0004620800000000 ] - [ 0.0018883300000000, 0.0005316800000000, -0.0001218800000000 ] - [ -0.0014965900000000, -0.0012696600000000, 0.0000421800000000 ] - [ 0.0010592200000000, -0.0034753300000000, 0.0027821200000000 ] - [ -0.0013603900000000, -0.0002136700000000, 0.0002680100000000 ] - [ -0.0020782000000000, 0.0004580600000000, -0.0000013200000000 ] - [ 0.0550301300000000, -0.0803724300000000, 0.0709284000000000 ] - [ -0.0027802300000000, -0.0032520300000000, 0.0012879200000000 ] - [ -0.0031202800000000, -0.0016106600000000, 0.0009071800000000 ] - [ -0.0028606800000000, -0.0027316000000000, 0.0011870400000000 ] - [ 0.0027563800000000, 0.0075377300000000, -0.0143748700000000 ] - [ -0.0023285600000000, 0.0015215100000000, -0.0021147600000000 ] - [ -0.0022912400000000, 0.0030383000000000, -0.0017785200000000 ] - [ -0.0022367800000000, 0.0021185300000000, -0.0022643400000000 ] - [ 0.0026572100000000, 0.0012163100000000, 0.0023161000000000 ] - [ -0.0053208900000000, 0.0049471000000000, 0.0017567500000000 ] - [ 0.0020029900000000, 0.0022478400000000, 0.0022467600000000 ] - [ 0.0030052500000000, 0.0036306800000000, 0.0023510700000000 ] - [ -0.0031260600000000, 0.0013803600000000, 0.0009995400000000 ] - [ -0.0032663900000000, 0.0025891000000000, 0.0009194700000000 ] - [ -0.0026284000000000, 0.0037005100000000, 0.0013169500000000 ] - [ -0.0026726000000000, 0.0032816600000000, 0.0013577400000000 ] - [ 0.0028926100000000, 0.0026128600000000, -0.0011912100000000 ] - [ -0.0007869500000000, 0.0088533500000000, -0.0099371800000000 ] - [ 0.0026784700000000, 0.0032690600000000, -0.0015034800000000 ] - [ 0.0024920800000000, 0.0041936900000000, -0.0002300800000000 ] - [ 0.0029645400000000, -0.0029382200000000, -0.0010548600000000 ] - [ 0.0026424500000000, -0.0026430000000000, -0.0007955800000000 ] - [ 0.0024671300000000, -0.0029360500000000, -0.0013323800000000 ] - [ 0.0041812800000000, -0.0026374900000000, -0.0016035000000000 ] - [ 0.0025754900000000, -0.0012709500000000, 0.0027796800000000 ] - [ 0.0024696500000000, -0.0011730400000000, 0.0014549200000000 ] - [ 0.0018387300000000, -0.0015748200000000, 0.0014712600000000 ] - [ 0.0024451500000000, -0.0017447900000000, 0.0028799500000000 ] - [ 0.0021134200000000, -0.0071483800000000, -0.0048152700000000 ] - [ -0.0025034700000000, -0.0022032300000000, -0.0023006500000000 ] - [ -0.0025010500000000, -0.0008632400000000, -0.0019477200000000 ] - [ -0.0022279700000000, -0.0014248800000000, -0.0020912600000000 ] - [ -0.0028974000000000, 0.0029658300000000, 0.0006017500000000 ] - [ -0.0027163600000000, 0.0018133500000000, 0.0011787700000000 ] - [ -0.0028059900000000, 0.0008154300000000, 0.0013435600000000 ] - [ -0.0028537600000000, 0.0012502900000000, 0.0012658800000000 ] - [ -0.0011105300000000, -0.0008262700000000, 0.0022054700000000 ] - [ 0.0000820800000000, -0.0001247000000000, 0.0020777600000000 ] - [ 0.0001242000000000, -0.0003128300000000, 0.0018976800000000 ] - [ -0.0003751200000000, -0.0001065700000000, 0.0017141400000000 ] - [ 0.0029082000000000, -0.0011276100000000, -0.0010765500000000 ] - [ 0.0026821300000000, -0.0013461100000000, -0.0002086200000000 ] - [ 0.0030422500000000, -0.0018027500000000, -0.0011741300000000 ] - [ 0.0028574300000000, -0.0019526100000000, -0.0011361000000000 ] - [ 0.0028260100000000, 0.0014306700000000, -0.0012271800000000 ] - [ 0.0034919800000000, -0.0000128900000000, -0.0013448900000000 ] - [ 0.0029840500000000, 0.0015802600000000, -0.0011875600000000 ] - [ 0.0027766600000000, 0.0028259900000000, -0.0018256400000000 ] - [ -0.0028393900000000, 0.0010108200000000, 0.0020768000000000 ] - [ -0.0028307300000000, -0.0013135800000000, 0.0014026700000000 ] - [ -0.0030852200000000, -0.0027210400000000, 0.0013137200000000 ] - [ -0.0029465700000000, -0.0017203200000000, 0.0011312400000000 ] - [ 0.0000877700000000, 0.0009949500000000, -0.0007003800000000 ] - [ 0.0000565300000000, 0.0005806100000000, -0.0017770200000000 ] - [ 0.0001839600000000, -0.0006062000000000, -0.0019421200000000 ] - [ 0.0002228600000000, -0.0006037100000000, -0.0019311400000000 ] - [ 0.0007998400000000, 0.0011952600000000, -0.0026836400000000 ] - [ 0.0003105000000000, 0.0012425400000000, -0.0021502600000000 ] - [ -0.0000966100000000, -0.0004947300000000, -0.0019459200000000 ] - [ 0.0001563500000000, -0.0005096500000000, -0.0019066300000000 ] - [ -0.0010393900000000, -0.0006187700000000, 0.0000257400000000 ] - [ 0.0000356100000000, 0.0002261000000000, 0.0020582800000000 ] - [ 0.0003172600000000, -0.0009578800000000, 0.0023469000000000 ] - [ -0.0002791300000000, -0.0000282100000000, 0.0018690900000000 ] - [ -0.0009457400000000, 0.0002319100000000, -0.0003558700000000 ] - [ 0.0007712900000000, -0.0006224900000000, 0.0000298300000000 ] - [ 0.0007360000000000, -0.0006865300000000, 0.0004470600000000 ] - [ -0.0008412000000000, -0.0005020200000000, 0.0002541800000000 ] - [ -0.0018178800000000, -0.0000955000000000, -0.0010428900000000 ] - [ -0.0019139700000000, 0.0001174000000000, -0.0007065400000000 ] - [ -0.0032165700000000, -0.0003966000000000, 0.0004790100000000 ] - [ -0.0017281200000000, 0.0003613500000000, -0.0007600100000000 ] - [ -0.0002673800000000, 0.0003282600000000, -0.0002911800000000 ] - [ 0.0004724300000000, -0.0002027800000000, 0.0008713900000000 ] - [ 0.0001139800000000, -0.0000154000000000, 0.0006436500000000 ] - [ -0.0005026600000000, 0.0001612700000000, -0.0003192900000000 ] - [ 0.0027737900000000, -0.0002414700000000, 0.0012865200000000 ] - [ 0.0016823900000000, 0.0004380400000000, 0.0004472700000000 ] - [ 0.0016404600000000, -0.0006776700000000, 0.0007126500000000 ] - [ 0.0019038700000000, -0.0008031500000000, 0.0008276100000000 ] - [ -0.0288385100000000, 0.0303165200000000, -0.0269143900000000 ] - [ 0.0001215100000000, 0.0000696100000000, -0.0002065400000000 ] - [ 0.0000362400000000, -0.0012496800000000, -0.0002705800000000 ] - [ 0.0000737100000000, -0.0004356200000000, -0.0001739400000000 ] - [ 0.0001732000000000, 0.0071094900000000, -0.0006675800000000 ] - [ -0.0018326100000000, -0.0000662900000000, -0.0006907000000000 ] - [ -0.0014825500000000, -0.0016512200000000, -0.0010946800000000 ] - [ -0.0019506500000000, -0.0004518500000000, -0.0007287500000000 ] - [ -0.0003445400000000, 0.0017243400000000, 0.0004172600000000 ] - [ 0.0003097300000000, 0.0007162100000000, 0.0000712400000000 ] - [ -0.0000080800000000, -0.0004066600000000, -0.0002791900000000 ] - [ 0.0001475500000000, -0.0001727100000000, -0.0002666100000000 ] - [ 0.0018779100000000, 0.0006562000000000, 0.0008078800000000 ] - [ -0.0257985500000000, 0.0218108900000000, -0.0239892400000000 ] - [ 0.0019581400000000, -0.0000788600000000, 0.0007401600000000 ] - [ 0.0023420000000000, -0.0011600400000000, 0.0005219300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012895200000000, -0.0001305100000000, -0.0006079800000000 ] - [ 0.0021427600000000, -0.0003978300000000, 0.0002462500000000 ] - [ 0.0016941800000000, -0.0018883400000000, 0.0003196700000000 ] - [ 0.0015053100000000, -0.0012535500000000, -0.0003634000000000 ] - [ -0.0000725300000000, 0.0045046000000000, 0.0005140200000000 ] - [ -0.0012829000000000, 0.0018480700000000, 0.0001787600000000 ] - [ -0.0014211000000000, -0.0001192800000000, 0.0001957300000000 ] - [ -0.0017744800000000, 0.0000127800000000, 0.0003820000000000 ] - [ -0.0004385300000000, -0.0029602600000000, -0.0013434800000000 ] - [ 0.0019599700000000, 0.0005014500000000, -0.0000363500000000 ] - [ 0.0064493300000000, -0.0046881600000000, -0.0008661500000000 ] - [ 0.0013440400000000, 0.0011394200000000, -0.0003095100000000 ] - [ -0.0017379200000000, -0.0003929100000000, 0.0003856400000000 ] - [ -0.0043132400000000, 0.0018883500000000, -0.0023574500000000 ] - [ -0.0018756500000000, -0.0014471400000000, 0.0001576400000000 ] - [ -0.0011654100000000, -0.0021205000000000, 0.0004273700000000 ] - [ -0.0612734100000000, 0.0751126100000000, -0.0688137200000000 ] - [ -0.0028120600000000, -0.0027437100000000, 0.0012203500000000 ] - [ -0.0024624300000000, -0.0043944000000000, 0.0016139400000000 ] - [ -0.0027283200000000, -0.0032691800000000, 0.0013277600000000 ] - [ -0.0071717400000000, -0.0038643900000000, 0.0101472400000000 ] - [ -0.0021537200000000, 0.0021261300000000, -0.0022070300000000 ] - [ -0.0021830600000000, 0.0006201700000000, -0.0025493000000000 ] - [ -0.0022349900000000, 0.0015317400000000, -0.0020656600000000 ] - [ 0.0018174900000000, 0.0024303700000000, 0.0020140200000000 ] - [ 0.0097912400000000, -0.0013631600000000, 0.0025277300000000 ] - [ 0.0024669100000000, 0.0014064200000000, 0.0020862100000000 ] - [ 0.0014526800000000, 0.0000138300000000, 0.0019820200000000 ] - [ -0.0024547000000000, 0.0046229400000000, 0.0015074800000000 ] - [ -0.0023238600000000, 0.0034101300000000, 0.0015932300000000 ] - [ -0.0029586000000000, 0.0023013300000000, 0.0011970800000000 ] - [ -0.0029140200000000, 0.0027174500000000, 0.0011584200000000 ] - [ 0.0026980300000000, 0.0033836200000000, -0.0013197400000000 ] - [ 0.0063318700000000, -0.0028342000000000, 0.0073386600000000 ] - [ 0.0029044700000000, 0.0027367100000000, -0.0010174200000000 ] - [ 0.0030983600000000, 0.0017999600000000, -0.0022961000000000 ] - [ 0.0026264500000000, -0.0030637100000000, -0.0014571100000000 ] - [ 0.0029398500000000, -0.0033672100000000, -0.0017250300000000 ] - [ 0.0031234100000000, -0.0030607400000000, -0.0011780300000000 ] - [ 0.0014060000000000, -0.0033611600000000, -0.0008987100000000 ] - [ 0.0018976900000000, -0.0023774800000000, 0.0015571500000000 ] - [ 0.0020006700000000, -0.0024801900000000, 0.0028729000000000 ] - [ 0.0026305800000000, -0.0020711800000000, 0.0028530800000000 ] - [ 0.0020229600000000, -0.0019067100000000, 0.0014455700000000 ] - [ -0.0065621100000000, 0.0034748700000000, 0.0004805000000000 ] - [ -0.0019629100000000, -0.0014468600000000, -0.0020260500000000 ] - [ -0.0019648900000000, -0.0027907100000000, -0.0023850400000000 ] - [ -0.0022413100000000, -0.0022292900000000, -0.0022422800000000 ] - [ -0.0029130000000000, 0.0000680600000000, 0.0018323200000000 ] - [ -0.0031037900000000, 0.0012270400000000, 0.0012545000000000 ] - [ -0.0030157600000000, 0.0022191900000000, 0.0010904700000000 ] - [ -0.0029665800000000, 0.0017856600000000, 0.0011683000000000 ] - [ 0.0008068300000000, 0.0005832200000000, 0.0016930800000000 ] - [ -0.0003800800000000, -0.0001055100000000, 0.0018129700000000 ] - [ -0.0004279300000000, 0.0000712700000000, 0.0019999300000000 ] - [ 0.0000786700000000, -0.0001364600000000, 0.0021868800000000 ] - [ 0.0029097900000000, -0.0019028300000000, -0.0013572000000000 ] - [ 0.0031367800000000, -0.0016913000000000, -0.0022167400000000 ] - [ 0.0027787800000000, -0.0012366000000000, -0.0012600300000000 ] - [ 0.0029612100000000, -0.0010849600000000, -0.0012957000000000 ] - [ 0.0029938100000000, 0.0016057100000000, -0.0012062900000000 ] - [ 0.0023431100000000, 0.0030514300000000, -0.0010902100000000 ] - [ 0.0028385800000000, 0.0014528200000000, -0.0012445700000000 ] - [ 0.0029875500000000, 0.0000860700000000, -0.0006335300000000 ] - [ -0.0029708100000000, -0.0040502300000000, 0.0003149700000000 ] - [ -0.0029890900000000, -0.0017252200000000, 0.0010344400000000 ] - [ -0.0027360500000000, -0.0003136800000000, 0.0011212000000000 ] - [ -0.0028755200000000, -0.0013171500000000, 0.0013007600000000 ] - [ 0.0002089600000000, -0.0012280500000000, -0.0031879500000000 ] - [ 0.0002436200000000, -0.0008245800000000, -0.0021238700000000 ] - [ 0.0001151600000000, 0.0003628500000000, -0.0019555800000000 ] - [ 0.0000750900000000, 0.0003645000000000, -0.0019621700000000 ] - [ -0.0004997500000000, -0.0009538200000000, -0.0012225900000000 ] - [ -0.0000232800000000, -0.0010167600000000, -0.0017389900000000 ] - [ 0.0003918000000000, 0.0007330800000000, -0.0019523600000000 ] - [ 0.0001439400000000, 0.0007525800000000, -0.0019888900000000 ] - [ 0.0007300900000000, 0.0008505000000000, 0.0038486200000000 ] - [ -0.0003327300000000, 0.0000140300000000, 0.0018398100000000 ] - [ -0.0006178000000000, 0.0011873600000000, 0.0015461100000000 ] - [ -0.0000140400000000, 0.0002672100000000, 0.0020261500000000 ] - [ 0.0008193200000000, -0.0005878200000000, 0.0008017100000000 ] - [ -0.0008927700000000, 0.0002770600000000, 0.0004361400000000 ] - [ -0.0008469100000000, 0.0003253000000000, -0.0000025000000000 ] - [ 0.0007343900000000, 0.0001410600000000, 0.0001941800000000 ] - [ -0.0020459000000000, 0.0006102800000000, -0.0004541700000000 ] - [ -0.0019542600000000, 0.0003975700000000, -0.0007943800000000 ] - [ -0.0006718200000000, 0.0008991500000000, -0.0019729700000000 ] - [ -0.0021351500000000, 0.0001480400000000, -0.0007554500000000 ] - [ 0.0001488300000000, 0.0000352700000000, 0.0007317500000000 ] - [ -0.0005908300000000, 0.0005745600000000, -0.0004282800000000 ] - [ -0.0002193100000000, 0.0003725600000000, -0.0001940100000000 ] - [ 0.0003995000000000, 0.0001946900000000, 0.0007741700000000 ] - [ 0.0011022100000000, -0.0002738500000000, 0.0002173400000000 ] - [ 0.0021812600000000, -0.0009501700000000, 0.0010422400000000 ] - [ 0.0022192400000000, 0.0001610300000000, 0.0007871700000000 ] - [ 0.0019639500000000, 0.0002974600000000, 0.0006652000000000 ] - [ 0.0299316800000000, -0.0312287000000000, 0.0276519800000000 ] - [ 0.0000181700000000, -0.0004340100000000, -0.0002411800000000 ] - [ 0.0000615700000000, 0.0008871200000000, -0.0001798000000000 ] - [ 0.0000466900000000, 0.0000754700000000, -0.0002728000000000 ] - [ -0.0037763100000000, -0.0073563500000000, -0.0009979600000000 ] - [ -0.0020357900000000, -0.0004415400000000, -0.0008118600000000 ] - [ -0.0023892200000000, 0.0011447800000000, -0.0003979400000000 ] - [ -0.0019176000000000, -0.0000612600000000, -0.0007478300000000 ] - [ 0.0004469300000000, -0.0013651300000000, -0.0008693700000000 ] - [ -0.0001895100000000, -0.0003588600000000, -0.0005277600000000 ] - [ 0.0001117000000000, 0.0007655500000000, -0.0001687800000000 ] - [ -0.0000306200000000, 0.0005338000000000, -0.0001802800000000 ] - [ 0.0019870800000000, -0.0001383900000000, 0.0006937700000000 ] - [ 0.0290971300000000, -0.0215658600000000, 0.0249952700000000 ] - [ 0.0019087500000000, 0.0005903900000000, 0.0007560800000000 ] - [ 0.0015301800000000, 0.0016752300000000, 0.0009516400000000 ]- atom: 17 displacement: [ -0.0053278232563963, 0.0000000000000000, 0.0084625232258826 ] forces: - [ 0.0012445900000000, 0.0000507000000000, 0.0021379900000000 ] - [ 0.0020819700000000, -0.0006680300000000, -0.0002338300000000 ] - [ 0.0014173300000000, -0.0014071500000000, 0.0004191200000000 ] - [ 0.0019911700000000, -0.0007403600000000, -0.0001292200000000 ] - [ 0.0015386900000000, 0.0022350600000000, 0.0003609900000000 ] - [ -0.0032945600000000, 0.0006962500000000, 0.0006642000000000 ] - [ -0.0013581200000000, 0.0005976700000000, 0.0000313200000000 ] - [ -0.0017633800000000, 0.0007514900000000, 0.0003955900000000 ] - [ 0.0010912900000000, -0.0017516500000000, -0.0027455800000000 ] - [ 0.0014303300000000, 0.0009667300000000, -0.0002221300000000 ] - [ 0.0016920500000000, 0.0012951800000000, -0.0039558500000000 ] - [ 0.0013641300000000, 0.0006809100000000, -0.0001197100000000 ] - [ -0.0024422600000000, -0.0006760600000000, 0.0005843900000000 ] - [ 0.0014094300000000, -0.0007461400000000, -0.0001117200000000 ] - [ -0.0020330000000000, -0.0010230000000000, 0.0003640800000000 ] - [ -0.0012705200000000, -0.0011389100000000, 0.0000556400000000 ] - [ -0.0146681200000000, 0.0251149900000000, -0.0683542100000000 ] - [ -0.0029853500000000, -0.0029767300000000, 0.0012787600000000 ] - [ -0.0026294600000000, -0.0031258800000000, 0.0008917100000000 ] - [ -0.0028505900000000, -0.0030250400000000, 0.0013128700000000 ] - [ -0.0037677900000000, -0.0088999000000000, 0.0096745100000000 ] - [ -0.0021349100000000, 0.0018761500000000, -0.0019908700000000 ] - [ -0.0022837600000000, 0.0023276500000000, -0.0023669800000000 ] - [ -0.0022137900000000, 0.0018183100000000, -0.0021041300000000 ] - [ 0.0016746400000000, 0.0018116100000000, 0.0018850500000000 ] - [ -0.0023436700000000, 0.0047492200000000, -0.0016844200000000 ] - [ 0.0021701800000000, 0.0018252800000000, 0.0020430800000000 ] - [ 0.0021523000000000, 0.0012987700000000, 0.0019240300000000 ] - [ -0.0043622000000000, 0.0030297000000000, 0.0046188200000000 ] - [ -0.0024014500000000, 0.0030347900000000, 0.0013060600000000 ] - [ -0.0030046600000000, 0.0030388400000000, 0.0016271200000000 ] - [ -0.0026373700000000, 0.0029792000000000, 0.0012954900000000 ] - [ 0.0027209200000000, 0.0030018500000000, -0.0009684100000000 ] - [ 0.0090732900000000, -0.0023929400000000, 0.0048956000000000 ] - [ 0.0027951100000000, 0.0028574400000000, -0.0010334100000000 ] - [ 0.0032937100000000, 0.0040308500000000, -0.0018919100000000 ] - [ 0.0028811200000000, -0.0031097200000000, -0.0015594100000000 ] - [ 0.0022637400000000, -0.0019585600000000, -0.0009130600000000 ] - [ 0.0030421800000000, -0.0030790600000000, -0.0014579200000000 ] - [ 0.0015887400000000, -0.0034767000000000, -0.0013398600000000 ] - [ 0.0024587900000000, -0.0014338900000000, 0.0025319100000000 ] - [ 0.0019994800000000, -0.0022001800000000, 0.0028329300000000 ] - [ 0.0025421000000000, -0.0021745200000000, 0.0026832200000000 ] - [ 0.0023302900000000, -0.0013040500000000, 0.0037869800000000 ] - [ -0.0105442800000000, -0.0013632000000000, 0.0027548800000000 ] - [ -0.0022818800000000, -0.0016789400000000, -0.0022764800000000 ] - [ -0.0024163600000000, -0.0018835300000000, -0.0020823300000000 ] - [ -0.0021938600000000, -0.0018611900000000, -0.0021852600000000 ] - [ -0.0030232100000000, 0.0020980500000000, 0.0018022600000000 ] - [ -0.0030709800000000, 0.0014595600000000, 0.0013439100000000 ] - [ -0.0028152800000000, 0.0016364200000000, 0.0011801300000000 ] - [ -0.0029720700000000, 0.0015162700000000, 0.0012500100000000 ] - [ 0.0008788800000000, 0.0006783400000000, 0.0014978600000000 ] - [ -0.0003121500000000, -0.0001052700000000, 0.0019657600000000 ] - [ 0.0002558300000000, -0.0004212700000000, 0.0018807400000000 ] - [ -0.0002374000000000, -0.0001213000000000, 0.0021069700000000 ] - [ 0.0026565800000000, -0.0016680000000000, -0.0013349800000000 ] - [ 0.0037314200000000, -0.0016870800000000, -0.0030873700000000 ] - [ 0.0027678700000000, -0.0014228700000000, -0.0012169600000000 ] - [ 0.0031313900000000, -0.0015000000000000, -0.0015140700000000 ] - [ 0.0030493100000000, 0.0015381400000000, -0.0012605200000000 ] - [ 0.0025067700000000, 0.0018124000000000, -0.0004525000000000 ] - [ 0.0030386100000000, 0.0014707100000000, -0.0012556900000000 ] - [ 0.0026694800000000, 0.0017689900000000, -0.0000467100000000 ] - [ -0.0040403500000000, -0.0016436700000000, 0.0027498300000000 ] - [ -0.0028748500000000, -0.0015298700000000, 0.0010514600000000 ] - [ -0.0029131700000000, -0.0007615500000000, 0.0011969800000000 ] - [ -0.0029085700000000, -0.0015679500000000, 0.0011268600000000 ] - [ 0.0000627300000000, -0.0001169400000000, -0.0028704400000000 ] - [ -0.0002099900000000, -0.0000154800000000, -0.0022605800000000 ] - [ 0.0001731900000000, -0.0000257700000000, -0.0020463100000000 ] - [ 0.0000932500000000, -0.0001083600000000, -0.0020360100000000 ] - [ 0.0004527800000000, -0.0004212500000000, -0.0007736300000000 ] - [ 0.0002965700000000, -0.0001705000000000, -0.0014862100000000 ] - [ 0.0003030100000000, 0.0003891000000000, -0.0018439800000000 ] - [ 0.0001297400000000, 0.0001376900000000, -0.0019199800000000 ] - [ -0.0009580300000000, -0.0012997100000000, 0.0019819800000000 ] - [ -0.0000794900000000, 0.0000420200000000, 0.0017696500000000 ] - [ -0.0005198900000000, 0.0008513800000000, 0.0019789700000000 ] - [ -0.0001678700000000, 0.0000643000000000, 0.0017559400000000 ] - [ 0.0001763700000000, -0.0001637900000000, 0.0010759400000000 ] - [ 0.0008643100000000, -0.0007030800000000, 0.0005262200000000 ] - [ -0.0001932300000000, -0.0001411700000000, 0.0004345400000000 ] - [ 0.0001915600000000, -0.0000444600000000, 0.0002532700000000 ] - [ -0.0017145000000000, -0.0001833100000000, -0.0010444200000000 ] - [ -0.0020629400000000, 0.0002994100000000, -0.0007545600000000 ] - [ -0.0004302100000000, 0.0014851200000000, -0.0021972300000000 ] - [ -0.0022172600000000, 0.0002876200000000, -0.0007515400000000 ] - [ 0.0000394700000000, 0.0000518900000000, -0.0002388400000000 ] - [ -0.0005661500000000, 0.0001086800000000, 0.0001107200000000 ] - [ 0.0000106200000000, 0.0003667800000000, -0.0001769600000000 ] - [ -0.0008136600000000, -0.0003963600000000, 0.0000246400000000 ] - [ 0.0012877800000000, -0.0000863200000000, 0.0004377200000000 ] - [ 0.0029826400000000, 0.0001751900000000, -0.0004080800000000 ] - [ 0.0016229500000000, -0.0003536700000000, 0.0008195600000000 ] - [ 0.0022122900000000, -0.0002520800000000, 0.0004601100000000 ] - [ 0.0074519300000000, -0.0071176700000000, 0.0189459000000000 ] - [ 0.0002893200000000, -0.0000625000000000, -0.0003405800000000 ] - [ -0.0001476300000000, -0.0001025000000000, 0.0002771100000000 ] - [ 0.0000912300000000, -0.0001761800000000, -0.0002922400000000 ] - [ -0.0059907100000000, -0.0028234900000000, 0.0015368400000000 ] - [ -0.0017987800000000, -0.0002957900000000, -0.0008035600000000 ] - [ -0.0018094800000000, -0.0003343400000000, -0.0002063200000000 ] - [ -0.0018964800000000, -0.0002031600000000, -0.0007797400000000 ] - [ 0.0015158900000000, -0.0004909400000000, -0.0020142700000000 ] - [ -0.0001682000000000, 0.0002890900000000, -0.0001588100000000 ] - [ 0.0002106600000000, 0.0002422900000000, -0.0004632100000000 ] - [ -0.0000764500000000, 0.0002187200000000, -0.0002144600000000 ] - [ 0.0022845700000000, 0.0001886800000000, 0.0006578200000000 ] - [ 0.0155000200000000, -0.0074056200000000, 0.0296141000000000 ] - [ 0.0020864400000000, 0.0003143300000000, 0.0007067400000000 ] - [ 0.0016073100000000, 0.0004588000000000, 0.0011005800000000 ]- atom: 17 displacement: [ 0.0053278232563963, 0.0000000000000000, -0.0084625232258826 ] forces: - [ 0.0020178800000000, -0.0016853600000000, -0.0025486900000000 ] - [ 0.0011506700000000, -0.0010002800000000, -0.0001803800000000 ] - [ 0.0018254500000000, -0.0002519500000000, -0.0008501200000000 ] - [ 0.0012417600000000, -0.0009247800000000, -0.0002970100000000 ] - [ -0.0048212300000000, -0.0006119100000000, 0.0000431700000000 ] - [ 0.0000322900000000, 0.0009650700000000, -0.0002513700000000 ] - [ -0.0018816400000000, 0.0010703400000000, 0.0003982700000000 ] - [ -0.0014765800000000, 0.0009032300000000, 0.0000303200000000 ] - [ 0.0021499800000000, 0.0034226200000000, 0.0023335400000000 ] - [ 0.0018128400000000, 0.0006923300000000, -0.0002069200000000 ] - [ 0.0015278600000000, 0.0003951800000000, 0.0035808900000000 ] - [ 0.0018717600000000, 0.0009862500000000, -0.0003125300000000 ] - [ -0.0007844300000000, -0.0009922200000000, -0.0001542200000000 ] - [ -0.0046633100000000, -0.0008552300000000, 0.0005842600000000 ] - [ -0.0012009500000000, -0.0006365100000000, 0.0000597800000000 ] - [ -0.0019738300000000, -0.0005245400000000, 0.0003766200000000 ] - [ 0.0090167200000000, -0.0311727200000000, 0.0708710700000000 ] - [ -0.0026068500000000, -0.0030173000000000, 0.0012271100000000 ] - [ -0.0029578300000000, -0.0028788600000000, 0.0016294200000000 ] - [ -0.0027384200000000, -0.0029758400000000, 0.0012005100000000 ] - [ -0.0006005200000000, 0.0124269400000000, -0.0139615800000000 ] - [ -0.0023495700000000, 0.0017693500000000, -0.0023315000000000 ] - [ -0.0021832000000000, 0.0013279800000000, -0.0019680100000000 ] - [ -0.0022582400000000, 0.0018326900000000, -0.0022250800000000 ] - [ 0.0028024800000000, 0.0018371400000000, 0.0024478700000000 ] - [ 0.0068595000000000, -0.0011216600000000, 0.0058946300000000 ] - [ 0.0022986600000000, 0.0018269100000000, 0.0022914800000000 ] - [ 0.0023169200000000, 0.0023590600000000, 0.0024074500000000 ] - [ -0.0012197900000000, 0.0029562200000000, -0.0021046100000000 ] - [ -0.0031886200000000, 0.0029655500000000, 0.0012077000000000 ] - [ -0.0025810400000000, 0.0029653300000000, 0.0008865300000000 ] - [ -0.0029502200000000, 0.0030201100000000, 0.0012208200000000 ] - [ 0.0028705500000000, 0.0029968900000000, -0.0015432400000000 ] - [ -0.0035811600000000, 0.0084332300000000, -0.0074309300000000 ] - [ 0.0027887500000000, 0.0031475800000000, -0.0014882300000000 ] - [ 0.0022892300000000, 0.0019594500000000, -0.0006156100000000 ] - [ 0.0027075800000000, -0.0028904100000000, -0.0009502600000000 ] - [ 0.0033163200000000, -0.0040353600000000, -0.0016136100000000 ] - [ 0.0025455600000000, -0.0029197200000000, -0.0010523800000000 ] - [ 0.0040042800000000, -0.0025322500000000, -0.0011804700000000 ] - [ 0.0020136200000000, -0.0022167700000000, 0.0017976100000000 ] - [ 0.0024641900000000, -0.0014471300000000, 0.0014955700000000 ] - [ 0.0019280000000000, -0.0014746300000000, 0.0016383300000000 ] - [ 0.0021279800000000, -0.0023590100000000, 0.0005344700000000 ] - [ 0.0061894700000000, -0.0022640000000000, -0.0071447200000000 ] - [ -0.0021811300000000, -0.0019686900000000, -0.0020525500000000 ] - [ -0.0020515600000000, -0.0017701600000000, -0.0022478000000000 ] - [ -0.0022720200000000, -0.0017930600000000, -0.0021481500000000 ] - [ -0.0028702100000000, 0.0009793800000000, 0.0007035000000000 ] - [ -0.0027473600000000, 0.0015804100000000, 0.0010878000000000 ] - [ -0.0030080600000000, 0.0013986600000000, 0.0012573300000000 ] - [ -0.0028473200000000, 0.0015205700000000, 0.0011839000000000 ] - [ -0.0011848800000000, -0.0009272700000000, 0.0023982500000000 ] - [ 0.0000100000000000, -0.0001236400000000, 0.0019210700000000 ] - [ -0.0005613900000000, 0.0001849800000000, 0.0020131500000000 ] - [ -0.0000618400000000, -0.0001217900000000, 0.0017908200000000 ] - [ 0.0031626600000000, -0.0013631800000000, -0.0010979000000000 ] - [ 0.0020992700000000, -0.0013636100000000, 0.0006549600000000 ] - [ 0.0030540100000000, -0.0016159500000000, -0.0012175800000000 ] - [ 0.0026870200000000, -0.0015345700000000, -0.0009177500000000 ] - [ 0.0027701000000000, 0.0014978600000000, -0.0011730900000000 ] - [ 0.0033251000000000, 0.0012377300000000, -0.0019819400000000 ] - [ 0.0027836100000000, 0.0015650300000000, -0.0011769300000000 ] - [ 0.0031525500000000, 0.0012806900000000, -0.0024008600000000 ] - [ -0.0017349500000000, -0.0014617900000000, -0.0004198200000000 ] - [ -0.0029463200000000, -0.0015084600000000, 0.0013865500000000 ] - [ -0.0029058400000000, -0.0022762100000000, 0.0012351000000000 ] - [ -0.0029145900000000, -0.0014699000000000, 0.0013065500000000 ] - [ 0.0002267400000000, -0.0001153000000000, -0.0010182200000000 ] - [ 0.0005179200000000, -0.0002289300000000, -0.0016367100000000 ] - [ 0.0001253700000000, -0.0002181100000000, -0.0018497100000000 ] - [ 0.0002061500000000, -0.0001310400000000, -0.0018584400000000 ] - [ -0.0001551800000000, 0.0006662400000000, -0.0031366300000000 ] - [ -0.0000101400000000, 0.0004003400000000, -0.0023941600000000 ] - [ -0.0000068000000000, -0.0001511100000000, -0.0020551500000000 ] - [ 0.0001675400000000, 0.0001035200000000, -0.0019737700000000 ] - [ 0.0006509000000000, 0.0015447400000000, 0.0019181800000000 ] - [ -0.0002165400000000, 0.0001952200000000, 0.0021287200000000 ] - [ 0.0002203600000000, -0.0006245400000000, 0.0019205600000000 ] - [ -0.0001256600000000, 0.0001778200000000, 0.0021410800000000 ] - [ -0.0002981900000000, -0.0001928800000000, -0.0006347800000000 ] - [ -0.0009784700000000, 0.0003501200000000, -0.0000433200000000 ] - [ 0.0000912300000000, -0.0002209700000000, 0.0000114600000000 ] - [ -0.0003020500000000, -0.0003143700000000, 0.0002007700000000 ] - [ -0.0021572900000000, 0.0006877400000000, -0.0004490800000000 ] - [ -0.0018039600000000, 0.0002146200000000, -0.0007481400000000 ] - [ -0.0034628400000000, -0.0009671500000000, 0.0007159500000000 ] - [ -0.0016440200000000, 0.0002238000000000, -0.0007644800000000 ] - [ -0.0001628000000000, 0.0003073100000000, 0.0006846800000000 ] - [ 0.0004581700000000, 0.0002632200000000, 0.0003221300000000 ] - [ -0.0001123600000000, -0.0000077300000000, 0.0006281400000000 ] - [ 0.0007213600000000, 0.0007585400000000, 0.0004239400000000 ] - [ 0.0025902100000000, -0.0004295600000000, 0.0010701100000000 ] - [ 0.0008877500000000, -0.0006760700000000, 0.0019033400000000 ] - [ 0.0022403200000000, -0.0001623200000000, 0.0006841000000000 ] - [ 0.0016558200000000, -0.0002576900000000, 0.0010361700000000 ] - [ -0.0070296800000000, 0.0064870000000000, -0.0192202100000000 ] - [ -0.0001506100000000, -0.0002997600000000, -0.0001037700000000 ] - [ 0.0002468200000000, -0.0002591000000000, -0.0007278500000000 ] - [ 0.0000262200000000, -0.0001842400000000, -0.0001543400000000 ] - [ 0.0023356500000000, 0.0025770900000000, -0.0031675000000000 ] - [ -0.0020720300000000, -0.0002141600000000, -0.0007012300000000 ] - [ -0.0020589000000000, -0.0001759100000000, -0.0012996200000000 ] - [ -0.0019732200000000, -0.0003094200000000, -0.0007007200000000 ] - [ -0.0014296600000000, 0.0008508600000000, 0.0015622500000000 ] - [ 0.0002817400000000, 0.0000667800000000, -0.0003001900000000 ] - [ -0.0001100300000000, 0.0001160500000000, 0.0000142500000000 ] - [ 0.0001899400000000, 0.0001427900000000, -0.0002342900000000 ] - [ 0.0015768500000000, 0.0003285100000000, 0.0008491200000000 ] - [ -0.0121137000000000, 0.0080075200000000, -0.0280635100000000 ] - [ 0.0017794600000000, 0.0001984000000000, 0.0007953400000000 ] - [ 0.0022678800000000, 0.0000541000000000, 0.0003749100000000 ]- atom: 21 displacement: [ 0.0099999997480003, 0.0000000000000000, 0.0000022449931169 ] forces: - [ -0.0004174700000000, -0.0012412800000000, -0.0012749700000000 ] - [ 0.0020540400000000, -0.0007734900000000, -0.0001339500000000 ] - [ -0.0013844300000000, 0.0027648200000000, -0.0021732000000000 ] - [ 0.0022747600000000, -0.0007969700000000, 0.0000755400000000 ] - [ 0.0034016000000000, 0.0043929700000000, 0.0005791800000000 ] - [ 0.0002220000000000, 0.0000687600000000, 0.0007002700000000 ] - [ -0.0009002100000000, -0.0002820400000000, 0.0001494500000000 ] - [ -0.0009482700000000, 0.0017465300000000, 0.0001933200000000 ] - [ 0.0015836900000000, 0.0014070200000000, -0.0004967800000000 ] - [ 0.0020537200000000, 0.0008412100000000, 0.0001044500000000 ] - [ 0.0038073000000000, -0.0027926100000000, -0.0054460900000000 ] - [ 0.0028801700000000, 0.0004646900000000, 0.0006310300000000 ] - [ -0.0028905600000000, -0.0012291300000000, 0.0001252200000000 ] - [ -0.0016076300000000, -0.0017494000000000, 0.0004800000000000 ] - [ -0.0019031200000000, -0.0006539200000000, 0.0001195700000000 ] - [ -0.0015296700000000, -0.0006116300000000, 0.0003565200000000 ] - [ -0.0096314400000000, 0.0019441900000000, -0.0048959800000000 ] - [ -0.0024479200000000, -0.0030857600000000, 0.0016018900000000 ] - [ -0.0034196600000000, -0.0030559100000000, 0.0008049300000000 ] - [ -0.0025592600000000, -0.0030015600000000, 0.0014324100000000 ] - [ -0.1571662200000000, -0.0713679900000000, 0.0907041100000000 ] - [ -0.0015816000000000, 0.0018466300000000, -0.0022525800000000 ] - [ -0.0031000100000000, 0.0021131600000000, -0.0019455200000000 ] - [ -0.0019223000000000, 0.0018876100000000, -0.0021827000000000 ] - [ 0.0024327600000000, 0.0020717800000000, 0.0018544700000000 ] - [ 0.0015221700000000, 0.0017046900000000, 0.0038692200000000 ] - [ 0.0024315800000000, 0.0017203600000000, 0.0016548500000000 ] - [ 0.0015175500000000, 0.0028941100000000, 0.0035608100000000 ] - [ 0.0025218900000000, -0.0013351100000000, -0.0052452100000000 ] - [ -0.0016121600000000, 0.0032721100000000, 0.0019381600000000 ] - [ -0.0028320600000000, 0.0032701300000000, 0.0010190200000000 ] - [ -0.0025469200000000, 0.0029933700000000, 0.0014596000000000 ] - [ 0.0029897000000000, 0.0033382300000000, -0.0008698100000000 ] - [ 0.0023188700000000, 0.0032331500000000, -0.0018281100000000 ] - [ 0.0030569400000000, 0.0026046600000000, -0.0007284500000000 ] - [ 0.0023821900000000, 0.0032132300000000, -0.0013961900000000 ] - [ 0.0030867900000000, -0.0027684000000000, -0.0011484000000000 ] - [ 0.0028462500000000, -0.0037739300000000, -0.0013202400000000 ] - [ 0.0036538500000000, -0.0034217100000000, -0.0013860200000000 ] - [ 0.0169258800000000, 0.0045005700000000, 0.0022389200000000 ] - [ 0.0022252500000000, -0.0014691000000000, 0.0023457700000000 ] - [ 0.0026612400000000, -0.0018051700000000, 0.0019334900000000 ] - [ 0.0038832600000000, -0.0034854400000000, 0.0053056300000000 ] - [ 0.0035886100000000, -0.0013017100000000, 0.0011108400000000 ] - [ -0.0010244700000000, -0.0023210300000000, -0.0037437100000000 ] - [ -0.0019687500000000, -0.0018802000000000, -0.0016075200000000 ] - [ -0.0021405000000000, -0.0017042500000000, -0.0027121500000000 ] - [ -0.0019856900000000, -0.0018110300000000, -0.0017956900000000 ] - [ 0.0004367400000000, -0.0014886600000000, 0.0007984100000000 ] - [ -0.0034425000000000, 0.0014431800000000, 0.0012449800000000 ] - [ -0.0023767300000000, 0.0003719500000000, 0.0011302200000000 ] - [ -0.0031929100000000, 0.0016179900000000, 0.0011934700000000 ] - [ -0.0001396200000000, -0.0001068700000000, 0.0022265700000000 ] - [ -0.0002333200000000, -0.0002128400000000, 0.0017788700000000 ] - [ -0.0001120700000000, -0.0002008200000000, 0.0031359600000000 ] - [ -0.0003785400000000, -0.0000538100000000, 0.0015413100000000 ] - [ 0.0026053900000000, -0.0018696000000000, -0.0015366400000000 ] - [ 0.0025291100000000, -0.0009819700000000, -0.0006342600000000 ] - [ 0.0024269000000000, -0.0009922000000000, -0.0014688600000000 ] - [ 0.0024306300000000, -0.0022866200000000, -0.0004454200000000 ] - [ 0.0027802500000000, 0.0013945000000000, -0.0012698100000000 ] - [ 0.0031495100000000, 0.0014131600000000, -0.0013043700000000 ] - [ 0.0026912600000000, 0.0015359800000000, -0.0013117400000000 ] - [ 0.0045456100000000, 0.0028739200000000, -0.0006331800000000 ] - [ -0.0029441400000000, -0.0008525700000000, 0.0030880200000000 ] - [ -0.0031806300000000, -0.0015720900000000, 0.0004765600000000 ] - [ -0.0029137100000000, -0.0016929300000000, 0.0013823000000000 ] - [ -0.0030009900000000, -0.0016002000000000, 0.0010830200000000 ] - [ 0.0016646900000000, 0.0011428400000000, -0.0011238500000000 ] - [ -0.0003143400000000, 0.0002094800000000, -0.0017857100000000 ] - [ 0.0007198400000000, -0.0001841100000000, -0.0022184200000000 ] - [ -0.0000745700000000, -0.0002419200000000, -0.0019512700000000 ] - [ -0.0005687800000000, -0.0000562200000000, -0.0011668500000000 ] - [ -0.0002658800000000, 0.0006049200000000, -0.0028238200000000 ] - [ 0.0001728000000000, 0.0001054000000000, -0.0017016900000000 ] - [ -0.0000108700000000, -0.0001356800000000, -0.0021671500000000 ] - [ 0.0003306200000000, -0.0012013200000000, 0.0015678900000000 ] - [ -0.0004377600000000, 0.0002610100000000, 0.0019290500000000 ] - [ 0.0006070400000000, -0.0024344200000000, 0.0012050800000000 ] - [ -0.0006335600000000, 0.0001124500000000, 0.0018579900000000 ] - [ -0.0003870900000000, -0.0006955200000000, 0.0004555600000000 ] - [ -0.0005013200000000, 0.0002250700000000, -0.0003560000000000 ] - [ -0.0008556100000000, 0.0003217100000000, 0.0006334200000000 ] - [ -0.0016396000000000, -0.0016872100000000, -0.0014564800000000 ] - [ -0.0013125300000000, 0.0004719800000000, -0.0005514000000000 ] - [ -0.0022353900000000, 0.0001533300000000, -0.0007979000000000 ] - [ 0.0625114900000000, 0.0400141600000000, -0.0423208900000000 ] - [ -0.0028230300000000, 0.0003509000000000, -0.0008254200000000 ] - [ 0.0002350700000000, -0.0000664300000000, 0.0001147600000000 ] - [ -0.0001058200000000, -0.0000279400000000, 0.0005070600000000 ] - [ 0.0010915100000000, 0.0006805800000000, 0.0000150700000000 ] - [ -0.0003729700000000, 0.0000790400000000, 0.0003334700000000 ] - [ 0.0004827000000000, 0.0000036800000000, -0.0001296400000000 ] - [ -0.0013337000000000, -0.0001479600000000, 0.0014309400000000 ] - [ 0.0018076900000000, -0.0002416200000000, 0.0006157100000000 ] - [ 0.0017527100000000, -0.0003515400000000, 0.0008890500000000 ] - [ 0.0693799500000000, 0.0296013200000000, -0.0442329500000000 ] - [ -0.0006296000000000, -0.0001276700000000, -0.0005297000000000 ] - [ 0.0004904700000000, 0.0000250000000000, -0.0000338400000000 ] - [ -0.0002822800000000, -0.0002703900000000, -0.0003610000000000 ] - [ -0.0025791000000000, -0.0013758100000000, 0.0009249700000000 ] - [ -0.0022440500000000, -0.0002718600000000, -0.0010193800000000 ] - [ -0.0014151100000000, 0.0002211700000000, 0.0000508000000000 ] - [ -0.0023219400000000, -0.0002697900000000, -0.0010894500000000 ] - [ 0.0006848900000000, 0.0017044700000000, 0.0020195000000000 ] - [ -0.0002868400000000, 0.0001317100000000, -0.0006642300000000 ] - [ 0.0000936100000000, -0.0002223300000000, 0.0002470700000000 ] - [ -0.0001858000000000, 0.0001383500000000, -0.0004820600000000 ] - [ 0.0018147300000000, 0.0001632200000000, 0.0006326600000000 ] - [ 0.0032559100000000, -0.0003107700000000, 0.0007861300000000 ] - [ 0.0019115200000000, 0.0003916000000000, 0.0007299800000000 ] - [ 0.0023283300000000, -0.0001075700000000, 0.0006021500000000 ]- atom: 21 displacement: [ -0.0099999997480003, 0.0000000000000000, -0.0000022449931169 ] forces: - [ 0.0036650500000000, -0.0004100900000000, 0.0008536100000000 ] - [ 0.0011829900000000, -0.0008898100000000, -0.0002932000000000 ] - [ 0.0046092100000000, -0.0043923800000000, 0.0017292100000000 ] - [ 0.0009664900000000, -0.0008680000000000, -0.0005004000000000 ] - [ -0.0066274300000000, -0.0027086900000000, -0.0001745900000000 ] - [ -0.0034673000000000, 0.0015913900000000, -0.0002713700000000 ] - [ -0.0023360900000000, 0.0019435700000000, 0.0002794700000000 ] - [ -0.0022901900000000, -0.0000913700000000, 0.0002392100000000 ] - [ 0.0016574000000000, 0.0002460700000000, 0.0000685900000000 ] - [ 0.0011836000000000, 0.0008222800000000, -0.0005315400000000 ] - [ -0.0005671800000000, 0.0044486500000000, 0.0049913400000000 ] - [ 0.0003528200000000, 0.0011991300000000, -0.0010612200000000 ] - [ -0.0003515900000000, -0.0004337700000000, 0.0003012900000000 ] - [ -0.0016264200000000, 0.0000909200000000, -0.0000471900000000 ] - [ -0.0013363900000000, -0.0010092700000000, 0.0003046500000000 ] - [ -0.0017070200000000, -0.0010467200000000, 0.0000746400000000 ] - [ 0.0040547500000000, -0.0079759400000000, 0.0074559800000000 ] - [ -0.0031479500000000, -0.0029088200000000, 0.0009060600000000 ] - [ -0.0021651700000000, -0.0029465800000000, 0.0017131600000000 ] - [ -0.0030302400000000, -0.0029996400000000, 0.0010830000000000 ] - [ 0.1530564100000000, 0.0755467400000000, -0.0950056100000000 ] - [ -0.0028987000000000, 0.0018005600000000, -0.0020711900000000 ] - [ -0.0013703300000000, 0.0015404400000000, -0.0023860400000000 ] - [ -0.0025494100000000, 0.0017641800000000, -0.0021465900000000 ] - [ 0.0020384400000000, 0.0015770000000000, 0.0024746400000000 ] - [ 0.0029550300000000, 0.0019474800000000, 0.0004544000000000 ] - [ 0.0020373100000000, 0.0019330600000000, 0.0026755100000000 ] - [ 0.0029549100000000, 0.0007613900000000, 0.0007690500000000 ] - [ -0.0081345800000000, 0.0073387100000000, 0.0078170200000000 ] - [ -0.0039688500000000, 0.0027296000000000, 0.0005745000000000 ] - [ -0.0027525600000000, 0.0027342000000000, 0.0014980400000000 ] - [ -0.0030411500000000, 0.0030064500000000, 0.0010551600000000 ] - [ 0.0025959900000000, 0.0026615800000000, -0.0016448700000000 ] - [ 0.0032696100000000, 0.0027649800000000, -0.0006825500000000 ] - [ 0.0025259000000000, 0.0033971600000000, -0.0017901700000000 ] - [ 0.0032041900000000, 0.0027906600000000, -0.0011162000000000 ] - [ 0.0025014000000000, -0.0032321300000000, -0.0013657700000000 ] - [ 0.0027444000000000, -0.0022226800000000, -0.0011918700000000 ] - [ 0.0019415300000000, -0.0025820800000000, -0.0011310400000000 ] - [ -0.0114639200000000, -0.0106115500000000, -0.0047511300000000 ] - [ 0.0022436100000000, -0.0021825000000000, 0.0019839700000000 ] - [ 0.0018090700000000, -0.0018466500000000, 0.0023977500000000 ] - [ 0.0006147600000000, -0.0001946100000000, -0.0009206000000000 ] - [ 0.0008773000000000, -0.0023583600000000, 0.0032264600000000 ] - [ -0.0034460700000000, -0.0013326600000000, -0.0005823700000000 ] - [ -0.0025063700000000, -0.0017674200000000, -0.0027196000000000 ] - [ -0.0023278000000000, -0.0019484700000000, -0.0016209100000000 ] - [ -0.0024811800000000, -0.0018442100000000, -0.0025364600000000 ] - [ -0.0063013200000000, 0.0046678000000000, 0.0016037500000000 ] - [ -0.0023782300000000, 0.0015943800000000, 0.0011914800000000 ] - [ -0.0034452000000000, 0.0026627200000000, 0.0013041000000000 ] - [ -0.0026274000000000, 0.0014192700000000, 0.0012411500000000 ] - [ -0.0001591900000000, -0.0001340700000000, 0.0016703200000000 ] - [ -0.0000634800000000, -0.0000275800000000, 0.0021173200000000 ] - [ -0.0001875700000000, -0.0000404800000000, 0.0007645300000000 ] - [ 0.0000784600000000, -0.0001846400000000, 0.0023565900000000 ] - [ 0.0032157100000000, -0.0011656600000000, -0.0008944700000000 ] - [ 0.0032930600000000, -0.0020573400000000, -0.0018038500000000 ] - [ 0.0033904300000000, -0.0020400400000000, -0.0009655900000000 ] - [ 0.0033800700000000, -0.0007555300000000, -0.0019840700000000 ] - [ 0.0030409100000000, 0.0016415600000000, -0.0011629200000000 ] - [ 0.0026706100000000, 0.0016242600000000, -0.0011301000000000 ] - [ 0.0031333200000000, 0.0014979400000000, -0.0011198400000000 ] - [ 0.0012935400000000, 0.0001662600000000, -0.0018266200000000 ] - [ -0.0028737000000000, -0.0021831000000000, -0.0006624400000000 ] - [ -0.0026363800000000, -0.0014667400000000, 0.0019546900000000 ] - [ -0.0029072500000000, -0.0013412100000000, 0.0010495600000000 ] - [ -0.0028193200000000, -0.0014376200000000, 0.0013502700000000 ] - [ -0.0013670500000000, -0.0013556500000000, -0.0027289700000000 ] - [ 0.0006119800000000, -0.0004502500000000, -0.0021116700000000 ] - [ -0.0004174300000000, -0.0000595200000000, -0.0016791200000000 ] - [ 0.0003719600000000, 0.0000013000000000, -0.0019442100000000 ] - [ 0.0008807100000000, 0.0002939900000000, -0.0027333700000000 ] - [ 0.0005596800000000, -0.0003657200000000, -0.0010660200000000 ] - [ 0.0001254700000000, 0.0001350300000000, -0.0021948200000000 ] - [ 0.0003072200000000, 0.0003746600000000, -0.0017279300000000 ] - [ -0.0006284300000000, 0.0014417100000000, 0.0023304400000000 ] - [ 0.0001432400000000, -0.0000229900000000, 0.0019673100000000 ] - [ -0.0009200100000000, 0.0026228500000000, 0.0026974100000000 ] - [ 0.0003391900000000, 0.0001290300000000, 0.0020359400000000 ] - [ 0.0002683300000000, 0.0003357400000000, -0.0000045200000000 ] - [ 0.0003817400000000, -0.0005875800000000, 0.0008077500000000 ] - [ 0.0007480300000000, -0.0006793700000000, -0.0001813700000000 ] - [ 0.0015227000000000, 0.0013271400000000, 0.0018982400000000 ] - [ -0.0025567500000000, 0.0000380600000000, -0.0009428700000000 ] - [ -0.0016316800000000, 0.0003592900000000, -0.0007014600000000 ] - [ -0.0684167900000000, -0.0415399000000000, 0.0429860800000000 ] - [ -0.0010466000000000, 0.0001620500000000, -0.0006873900000000 ] - [ -0.0003533500000000, 0.0004273100000000, 0.0003319500000000 ] - [ -0.0000067000000000, 0.0003896300000000, -0.0000602600000000 ] - [ -0.0011891600000000, -0.0003215500000000, 0.0004375400000000 ] - [ 0.0002659200000000, 0.0002822300000000, 0.0001125600000000 ] - [ 0.0033856900000000, -0.0005132500000000, 0.0016174400000000 ] - [ 0.0052052700000000, -0.0003524400000000, 0.0000436200000000 ] - [ 0.0020569400000000, -0.0002717200000000, 0.0008837500000000 ] - [ 0.0021130700000000, -0.0001579500000000, 0.0006011300000000 ] - [ -0.0674584600000000, -0.0284687300000000, 0.0415549100000000 ] - [ 0.0007712100000000, -0.0002356400000000, 0.0000828900000000 ] - [ -0.0003901300000000, -0.0003833300000000, -0.0004148400000000 ] - [ 0.0004023500000000, -0.0000912000000000, -0.0000860700000000 ] - [ -0.0012864900000000, 0.0008682600000000, -0.0024176100000000 ] - [ -0.0016187800000000, -0.0002391100000000, -0.0004835000000000 ] - [ -0.0024498600000000, -0.0007310000000000, -0.0015422300000000 ] - [ -0.0015460700000000, -0.0002408400000000, -0.0003878700000000 ] - [ -0.0005864000000000, -0.0013446800000000, -0.0024742100000000 ] - [ 0.0004134300000000, 0.0002299200000000, 0.0002153600000000 ] - [ 0.0000078400000000, 0.0005793100000000, -0.0006960400000000 ] - [ 0.0002988000000000, 0.0002223800000000, 0.0000335400000000 ] - [ 0.0020535600000000, 0.0003532000000000, 0.0008709800000000 ] - [ 0.0005889800000000, 0.0008290000000000, 0.0006808000000000 ] - [ 0.0019584300000000, 0.0001222700000000, 0.0007666700000000 ] - [ 0.0015429700000000, 0.0006160900000000, 0.0008719300000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009578200000000, 0.0019994600000000, 0.0020856700000000 ] - [ 0.0016993600000000, -0.0008733700000000, -0.0003670600000000 ] - [ 0.0027955000000000, 0.0038750500000000, -0.0050358800000000 ] - [ 0.0016367500000000, -0.0007477200000000, -0.0001098800000000 ] - [ 0.0030848100000000, 0.0023717800000000, 0.0000556400000000 ] - [ -0.0037313100000000, -0.0004917400000000, 0.0005363500000000 ] - [ -0.0035948100000000, 0.0032526200000000, 0.0001815000000000 ] - [ -0.0010524700000000, 0.0017862400000000, 0.0001236200000000 ] - [ 0.0018819500000000, 0.0019489300000000, -0.0004528000000000 ] - [ 0.0013205100000000, 0.0015086200000000, -0.0003049100000000 ] - [ -0.0005057000000000, -0.0030303000000000, 0.0018865100000000 ] - [ 0.0021238400000000, -0.0000115400000000, 0.0001643000000000 ] - [ -0.0022415800000000, -0.0027499500000000, 0.0009365500000000 ] - [ -0.0015563800000000, -0.0026840000000000, 0.0002576700000000 ] - [ -0.0016699100000000, 0.0000243400000000, 0.0001096700000000 ] - [ -0.0015727300000000, 0.0000243500000000, 0.0003142000000000 ] - [ -0.0031207400000000, 0.0026738700000000, -0.0115980100000000 ] - [ -0.0025702600000000, -0.0033003600000000, 0.0014607100000000 ] - [ -0.0028229000000000, -0.0017941000000000, 0.0018265600000000 ] - [ -0.0029145800000000, -0.0027067500000000, 0.0011742400000000 ] - [ -0.0754673400000000, -0.0836166000000000, 0.0605594700000000 ] - [ -0.0022183300000000, 0.0013936700000000, -0.0020465000000000 ] - [ -0.0019495100000000, 0.0036008500000000, -0.0024088900000000 ] - [ -0.0021737800000000, 0.0022267000000000, -0.0022080300000000 ] - [ 0.0023409800000000, 0.0020067100000000, 0.0021410200000000 ] - [ 0.0011720900000000, 0.0028486800000000, 0.0008178000000000 ] - [ 0.0019870700000000, 0.0020117100000000, 0.0022050000000000 ] - [ 0.0023511300000000, 0.0028545200000000, 0.0030696700000000 ] - [ -0.0020224700000000, -0.0023369500000000, 0.0011957500000000 ] - [ -0.0026877300000000, 0.0026207400000000, 0.0011500300000000 ] - [ -0.0026019400000000, 0.0039681400000000, 0.0014486300000000 ] - [ -0.0027648400000000, 0.0034022900000000, 0.0013156500000000 ] - [ 0.0030072600000000, 0.0035528300000000, -0.0006568100000000 ] - [ 0.0027669400000000, 0.0036522100000000, -0.0017186100000000 ] - [ 0.0025594000000000, 0.0032489900000000, -0.0018174500000000 ] - [ 0.0026932900000000, 0.0030843600000000, -0.0006999500000000 ] - [ 0.0029977900000000, -0.0025808200000000, -0.0011288700000000 ] - [ 0.0024727000000000, -0.0011859200000000, -0.0008288900000000 ] - [ 0.0024661800000000, -0.0036054700000000, -0.0014514000000000 ] - [ 0.0123407500000000, 0.0001655700000000, 0.0013158000000000 ] - [ 0.0025935000000000, -0.0006941600000000, 0.0022760800000000 ] - [ 0.0022556100000000, -0.0012864100000000, 0.0020694100000000 ] - [ 0.0005952700000000, -0.0056777700000000, 0.0003746200000000 ] - [ 0.0027681600000000, -0.0018616800000000, 0.0016096600000000 ] - [ -0.0017398400000000, -0.0020967000000000, -0.0025338200000000 ] - [ -0.0021802000000000, -0.0020968200000000, -0.0022260800000000 ] - [ -0.0023561400000000, -0.0013605700000000, -0.0022587500000000 ] - [ -0.0022501000000000, -0.0014743700000000, -0.0021131500000000 ] - [ -0.0045686200000000, 0.0052093900000000, 0.0011264500000000 ] - [ -0.0031527000000000, 0.0016879400000000, 0.0011053100000000 ] - [ -0.0032000100000000, 0.0001706200000000, 0.0012259400000000 ] - [ -0.0027256500000000, 0.0013250000000000, 0.0012935000000000 ] - [ -0.0001435200000000, -0.0005038500000000, 0.0017465300000000 ] - [ -0.0000514900000000, -0.0004898900000000, 0.0021739200000000 ] - [ -0.0001497000000000, 0.0001897500000000, 0.0026307800000000 ] - [ -0.0003267400000000, 0.0001402500000000, 0.0017435200000000 ] - [ 0.0024582500000000, -0.0017794800000000, -0.0013175100000000 ] - [ 0.0035692900000000, -0.0017108000000000, -0.0017852100000000 ] - [ 0.0033430900000000, -0.0015595200000000, -0.0009865900000000 ] - [ 0.0024256100000000, -0.0020863500000000, -0.0007753800000000 ] - [ 0.0028885500000000, 0.0012120500000000, -0.0012888900000000 ] - [ 0.0027475900000000, 0.0007809900000000, -0.0011298500000000 ] - [ 0.0029319200000000, 0.0019262600000000, -0.0011987000000000 ] - [ 0.0034363500000000, 0.0030957900000000, -0.0009023400000000 ] - [ -0.0027882200000000, -0.0004795800000000, 0.0019480400000000 ] - [ -0.0030322100000000, -0.0008718100000000, 0.0011799500000000 ] - [ -0.0030011500000000, -0.0020579300000000, 0.0011418900000000 ] - [ -0.0029387900000000, -0.0019131900000000, 0.0011911300000000 ] - [ 0.0002758000000000, 0.0016945000000000, -0.0020041100000000 ] - [ 0.0000262100000000, 0.0003783100000000, -0.0018378500000000 ] - [ 0.0002847600000000, -0.0012744300000000, -0.0014738800000000 ] - [ 0.0001250200000000, -0.0004591900000000, -0.0019850100000000 ] - [ -0.0005836200000000, 0.0004823800000000, -0.0014021600000000 ] - [ 0.0004272000000000, 0.0010847100000000, -0.0018354600000000 ] - [ 0.0001816000000000, -0.0003470400000000, -0.0020464100000000 ] - [ 0.0000122500000000, -0.0005187400000000, -0.0019570300000000 ] - [ -0.0006314200000000, -0.0016858500000000, 0.0019881200000000 ] - [ 0.0000324700000000, -0.0000363500000000, 0.0019028900000000 ] - [ -0.0017566300000000, 0.0069737400000000, 0.0027797100000000 ] - [ -0.0003917500000000, 0.0001772900000000, 0.0019122700000000 ] - [ -0.0004605300000000, -0.0005871000000000, 0.0003302200000000 ] - [ 0.0009499600000000, -0.0010180300000000, 0.0006726600000000 ] - [ 0.0009784300000000, 0.0000570400000000, -0.0000908900000000 ] - [ -0.0010143100000000, -0.0008964600000000, -0.0006134100000000 ] - [ -0.0021660900000000, -0.0012050900000000, -0.0008857600000000 ] - [ -0.0020021300000000, -0.0000541200000000, -0.0007509000000000 ] - [ 0.0328466400000000, 0.0355344600000000, -0.0292911100000000 ] - [ -0.0019741200000000, 0.0005839300000000, -0.0007474600000000 ] - [ -0.0004202000000000, -0.0007500200000000, -0.0000602500000000 ] - [ 0.0000995300000000, -0.0002543300000000, 0.0005160000000000 ] - [ 0.0009213600000000, 0.0009198800000000, 0.0014807000000000 ] - [ -0.0001698200000000, 0.0003963600000000, 0.0000181400000000 ] - [ 0.0015976200000000, 0.0010693600000000, 0.0005307000000000 ] - [ -0.0006629200000000, 0.0014415300000000, 0.0005505000000000 ] - [ 0.0018576700000000, -0.0010777500000000, 0.0009672600000000 ] - [ 0.0019414300000000, -0.0010527000000000, 0.0005708100000000 ] - [ 0.0353971400000000, 0.0286313500000000, -0.0273661200000000 ] - [ 0.0001381400000000, 0.0003013600000000, -0.0002937600000000 ] - [ -0.0001098800000000, -0.0015914800000000, -0.0002189400000000 ] - [ -0.0000098700000000, -0.0005321800000000, -0.0002256600000000 ] - [ -0.0024987800000000, -0.0007839700000000, -0.0002080800000000 ] - [ -0.0020214600000000, -0.0001874700000000, -0.0008640000000000 ] - [ -0.0015995000000000, -0.0004376000000000, -0.0010498200000000 ] - [ -0.0019458100000000, -0.0003779200000000, -0.0006977500000000 ] - [ 0.0009512200000000, 0.0017086400000000, 0.0001783500000000 ] - [ 0.0000122800000000, 0.0005193700000000, -0.0000804600000000 ] - [ -0.0001392900000000, -0.0006216000000000, -0.0000257800000000 ] - [ 0.0000673900000000, -0.0001266300000000, -0.0002903900000000 ] - [ 0.0018102900000000, 0.0002409400000000, 0.0003665900000000 ] - [ 0.0027518300000000, -0.0001316800000000, 0.0025059900000000 ] - [ 0.0020549600000000, -0.0000274100000000, 0.0008267100000000 ] - [ 0.0019919500000000, -0.0002848000000000, 0.0003862900000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022808000000000, -0.0036337900000000, -0.0024866600000000 ] - [ 0.0015397700000000, -0.0007925500000000, -0.0000599700000000 ] - [ 0.0003887300000000, -0.0055211800000000, 0.0046425300000000 ] - [ 0.0016085400000000, -0.0009124500000000, -0.0003146500000000 ] - [ -0.0063349600000000, -0.0007438000000000, 0.0003341800000000 ] - [ 0.0004762800000000, 0.0021364000000000, -0.0001020500000000 ] - [ 0.0003834100000000, -0.0016127800000000, 0.0002449100000000 ] - [ -0.0021870000000000, -0.0001213500000000, 0.0003071000000000 ] - [ 0.0013622500000000, -0.0003004100000000, 0.0000202100000000 ] - [ 0.0019149300000000, 0.0001560500000000, -0.0001216500000000 ] - [ 0.0037446600000000, 0.0047519500000000, -0.0023185500000000 ] - [ 0.0011150700000000, 0.0016730300000000, -0.0005881000000000 ] - [ -0.0010117800000000, 0.0010819400000000, -0.0005052200000000 ] - [ -0.0016762600000000, 0.0010259200000000, 0.0001699000000000 ] - [ -0.0015710400000000, -0.0016878600000000, 0.0003166900000000 ] - [ -0.0016638600000000, -0.0016817300000000, 0.0001146000000000 ] - [ -0.0024064000000000, -0.0087265300000000, 0.0140506900000000 ] - [ -0.0030254300000000, -0.0026959700000000, 0.0010488400000000 ] - [ -0.0027666400000000, -0.0042115600000000, 0.0006794900000000 ] - [ -0.0026742300000000, -0.0032934500000000, 0.0013416800000000 ] - [ 0.0714368700000000, 0.0878567700000000, -0.0650405800000000 ] - [ -0.0022603800000000, 0.0022522600000000, -0.0022754400000000 ] - [ -0.0025227000000000, 0.0000522000000000, -0.0019227600000000 ] - [ -0.0022966800000000, 0.0014254200000000, -0.0021210600000000 ] - [ 0.0021278800000000, 0.0016381800000000, 0.0021882700000000 ] - [ 0.0033016200000000, 0.0008036800000000, 0.0034925900000000 ] - [ 0.0024816500000000, 0.0016432000000000, 0.0021234700000000 ] - [ 0.0021110900000000, 0.0008082700000000, 0.0012671800000000 ] - [ -0.0035380100000000, 0.0082859400000000, 0.0013064600000000 ] - [ -0.0028980700000000, 0.0033767700000000, 0.0013603800000000 ] - [ -0.0029861100000000, 0.0020402900000000, 0.0010706000000000 ] - [ -0.0028207600000000, 0.0025984900000000, 0.0011997800000000 ] - [ 0.0025801100000000, 0.0024477300000000, -0.0018518700000000 ] - [ 0.0028264700000000, 0.0023451300000000, -0.0007924700000000 ] - [ 0.0030246600000000, 0.0027531300000000, -0.0006980200000000 ] - [ 0.0028930300000000, 0.0029222200000000, -0.0018190400000000 ] - [ 0.0025916400000000, -0.0034221300000000, -0.0013866400000000 ] - [ 0.0031127400000000, -0.0048033500000000, -0.0016802900000000 ] - [ 0.0031295200000000, -0.0023920000000000, -0.0010631300000000 ] - [ -0.0067621900000000, -0.0061434400000000, -0.0037710800000000 ] - [ 0.0018786800000000, -0.0029568800000000, 0.0020540900000000 ] - [ 0.0022136600000000, -0.0023657000000000, 0.0022621500000000 ] - [ 0.0038839100000000, 0.0020499400000000, 0.0039696100000000 ] - [ 0.0017101000000000, -0.0017874000000000, 0.0027181700000000 ] - [ -0.0027285500000000, -0.0015638500000000, -0.0017932000000000 ] - [ -0.0022921700000000, -0.0015537500000000, -0.0021013700000000 ] - [ -0.0021126400000000, -0.0022883000000000, -0.0020761900000000 ] - [ -0.0022155400000000, -0.0021790400000000, -0.0022177500000000 ] - [ -0.0013918900000000, -0.0020506700000000, 0.0013301000000000 ] - [ -0.0026675600000000, 0.0013518000000000, 0.0013316400000000 ] - [ -0.0026109100000000, 0.0028625400000000, 0.0012096100000000 ] - [ -0.0030970100000000, 0.0017114000000000, 0.0011410400000000 ] - [ -0.0001531700000000, 0.0002651100000000, 0.0021482400000000 ] - [ -0.0002447500000000, 0.0002491700000000, 0.0017233000000000 ] - [ -0.0001472400000000, -0.0004365900000000, 0.0012723700000000 ] - [ 0.0000265600000000, -0.0003790700000000, 0.0021535000000000 ] - [ 0.0033602600000000, -0.0012537900000000, -0.0011119700000000 ] - [ 0.0022554300000000, -0.0013250100000000, -0.0006574600000000 ] - [ 0.0024724900000000, -0.0014786900000000, -0.0014518300000000 ] - [ 0.0033840800000000, -0.0009683600000000, -0.0016471200000000 ] - [ 0.0029336100000000, 0.0018247200000000, -0.0011452200000000 ] - [ 0.0030727200000000, 0.0022573100000000, -0.0013016500000000 ] - [ 0.0028927000000000, 0.0011066600000000, -0.0012345100000000 ] - [ 0.0023920200000000, -0.0000580700000000, -0.0015471800000000 ] - [ -0.0030339500000000, -0.0025590700000000, 0.0004758300000000 ] - [ -0.0027879000000000, -0.0021649400000000, 0.0012510400000000 ] - [ -0.0028205300000000, -0.0009759300000000, 0.0012916500000000 ] - [ -0.0028829100000000, -0.0011259900000000, 0.0012407100000000 ] - [ 0.0000366900000000, -0.0019172000000000, -0.0018534800000000 ] - [ 0.0002683200000000, -0.0006147900000000, -0.0020586800000000 ] - [ 0.0000200700000000, 0.0010363400000000, -0.0024311400000000 ] - [ 0.0001719800000000, 0.0002163900000000, -0.0019106000000000 ] - [ 0.0009047900000000, -0.0002417100000000, -0.0025048500000000 ] - [ -0.0001328000000000, -0.0008391900000000, -0.0020582400000000 ] - [ 0.0001162100000000, 0.0005880700000000, -0.0018485200000000 ] - [ 0.0002847600000000, 0.0007548200000000, -0.0019381500000000 ] - [ 0.0003253500000000, 0.0019212900000000, 0.0019137800000000 ] - [ -0.0003268300000000, 0.0002760500000000, 0.0019930500000000 ] - [ 0.0015996900000000, -0.0069782400000000, 0.0010819100000000 ] - [ 0.0000942500000000, 0.0000619000000000, 0.0019804500000000 ] - [ 0.0003405200000000, 0.0002327400000000, 0.0001211100000000 ] - [ -0.0010592800000000, 0.0006525900000000, -0.0002158000000000 ] - [ -0.0010932400000000, -0.0004203400000000, 0.0005491300000000 ] - [ 0.0008978000000000, 0.0005282200000000, 0.0010484000000000 ] - [ -0.0017025200000000, 0.0017107100000000, -0.0006127200000000 ] - [ -0.0018665200000000, 0.0005679600000000, -0.0007499900000000 ] - [ -0.0381086900000000, -0.0354641400000000, 0.0287653500000000 ] - [ -0.0018954200000000, -0.0000713600000000, -0.0007661400000000 ] - [ 0.0002994800000000, 0.0011097900000000, 0.0005033700000000 ] - [ -0.0002144100000000, 0.0006170700000000, -0.0000690100000000 ] - [ -0.0010178200000000, -0.0005620300000000, -0.0010434600000000 ] - [ 0.0000578900000000, -0.0000392800000000, 0.0004326300000000 ] - [ 0.0022643100000000, -0.0015881000000000, 0.0009758700000000 ] - [ 0.0045036600000000, -0.0019377900000000, 0.0009323000000000 ] - [ 0.0020024100000000, 0.0005658200000000, 0.0005347300000000 ] - [ 0.0019289500000000, 0.0005398600000000, 0.0009206200000000 ] - [ -0.0343670500000000, -0.0290243400000000, 0.0261139400000000 ] - [ 0.0000011400000000, -0.0006620300000000, -0.0001552200000000 ] - [ 0.0002107500000000, 0.0012391900000000, -0.0002253200000000 ] - [ 0.0001293800000000, 0.0001694000000000, -0.0002222800000000 ] - [ -0.0013696400000000, 0.0002852000000000, -0.0012897600000000 ] - [ -0.0018425100000000, -0.0003217600000000, -0.0006412000000000 ] - [ -0.0022672900000000, -0.0000772300000000, -0.0004381000000000 ] - [ -0.0019243000000000, -0.0001342700000000, -0.0007823000000000 ] - [ -0.0008454300000000, -0.0013349500000000, -0.0006244700000000 ] - [ 0.0001114800000000, -0.0001562600000000, -0.0003679600000000 ] - [ 0.0002420800000000, 0.0009777100000000, -0.0004254100000000 ] - [ 0.0000419800000000, 0.0004861300000000, -0.0001586000000000 ] - [ 0.0020614000000000, 0.0002775400000000, 0.0011350000000000 ] - [ 0.0011011200000000, 0.0006534200000000, -0.0010202700000000 ] - [ 0.0018151200000000, 0.0005404700000000, 0.0006716600000000 ] - [ 0.0018834600000000, 0.0007901400000000, 0.0010904400000000 ]- atom: 21 displacement: [ -0.0053278232563963, 0.0000000000000000, 0.0084625232258826 ] forces: - [ 0.0014952200000000, 0.0011186100000000, -0.0000144200000000 ] - [ 0.0016121800000000, -0.0008352000000000, -0.0000522600000000 ] - [ 0.0030640800000000, -0.0058466300000000, 0.0022068700000000 ] - [ 0.0014411400000000, -0.0007694900000000, -0.0001398900000000 ] - [ -0.0061287100000000, -0.0024459500000000, -0.0030331800000000 ] - [ -0.0025675000000000, 0.0017212300000000, -0.0004092200000000 ] - [ -0.0022316900000000, 0.0015578900000000, 0.0000753400000000 ] - [ -0.0020938600000000, 0.0000452600000000, 0.0001382300000000 ] - [ 0.0013596200000000, 0.0001332200000000, -0.0001447400000000 ] - [ 0.0016152100000000, 0.0008132300000000, -0.0002860500000000 ] - [ -0.0038178000000000, 0.0061729700000000, 0.0056074600000000 ] - [ 0.0011560900000000, 0.0011834300000000, -0.0006893100000000 ] - [ -0.0014717200000000, -0.0009285200000000, 0.0028839300000000 ] - [ -0.0006352800000000, -0.0006566600000000, 0.0018295900000000 ] - [ -0.0015568100000000, -0.0009215200000000, 0.0003381300000000 ] - [ -0.0014926500000000, -0.0009750800000000, 0.0003015400000000 ] - [ 0.0023305800000000, -0.0159293000000000, 0.0172218200000000 ] - [ -0.0029117800000000, -0.0029115400000000, 0.0012844400000000 ] - [ -0.0025932200000000, -0.0026466400000000, 0.0012179500000000 ] - [ -0.0028762300000000, -0.0030841200000000, 0.0012529900000000 ] - [ 0.1589064300000000, 0.0942679200000000, -0.1444724900000000 ] - [ -0.0026670000000000, 0.0019072800000000, -0.0020087500000000 ] - [ -0.0015875600000000, 0.0014692300000000, -0.0025349200000000 ] - [ -0.0024177900000000, 0.0017564600000000, -0.0020683900000000 ] - [ 0.0016995500000000, 0.0016587400000000, 0.0025799400000000 ] - [ 0.0037957600000000, 0.0011298900000000, 0.0006233100000000 ] - [ 0.0018681800000000, 0.0019023800000000, 0.0026877700000000 ] - [ 0.0040621700000000, 0.0023904200000000, 0.0007860200000000 ] - [ -0.0092920700000000, 0.0075718500000000, 0.0074338000000000 ] - [ -0.0029910400000000, 0.0029704500000000, 0.0010515300000000 ] - [ -0.0028776700000000, 0.0026731100000000, 0.0014000400000000 ] - [ -0.0028517300000000, 0.0029402700000000, 0.0011775800000000 ] - [ 0.0029156000000000, 0.0033381500000000, -0.0009534500000000 ] - [ 0.0029863900000000, 0.0022770200000000, -0.0003232000000000 ] - [ 0.0029861400000000, 0.0026280500000000, -0.0008087700000000 ] - [ 0.0025313800000000, 0.0034927000000000, 0.0001403900000000 ] - [ 0.0025889700000000, -0.0031911500000000, -0.0014698800000000 ] - [ 0.0027415800000000, -0.0027448300000000, -0.0014815700000000 ] - [ 0.0023144700000000, -0.0029047100000000, -0.0014854800000000 ] - [ -0.0068405100000000, -0.0067161200000000, -0.0082009600000000 ] - [ 0.0023930300000000, -0.0019208600000000, 0.0017086600000000 ] - [ 0.0018126500000000, -0.0019184800000000, 0.0025220600000000 ] - [ 0.0039956200000000, -0.0024724800000000, -0.0001017900000000 ] - [ 0.0006151000000000, -0.0025801600000000, 0.0037449200000000 ] - [ -0.0042187800000000, -0.0012479300000000, -0.0001857800000000 ] - [ -0.0019089400000000, -0.0017426300000000, -0.0023916600000000 ] - [ -0.0027457200000000, -0.0018157800000000, -0.0013962600000000 ] - [ -0.0020514700000000, -0.0018805800000000, -0.0023857100000000 ] - [ -0.0040308400000000, 0.0025232000000000, 0.0019804000000000 ] - [ -0.0024589200000000, 0.0015154400000000, 0.0012157100000000 ] - [ -0.0033457500000000, 0.0027770900000000, 0.0015411200000000 ] - [ -0.0027435600000000, 0.0014733300000000, 0.0012411600000000 ] - [ 0.0000370700000000, -0.0001627200000000, 0.0016198400000000 ] - [ -0.0002867700000000, -0.0000014600000000, 0.0019262100000000 ] - [ 0.0003374700000000, 0.0000851300000000, 0.0007101800000000 ] - [ -0.0004456100000000, -0.0003585000000000, 0.0020141400000000 ] - [ 0.0027696000000000, -0.0013828500000000, -0.0007223200000000 ] - [ 0.0032549500000000, -0.0019668000000000, -0.0015264700000000 ] - [ 0.0028469200000000, -0.0014450300000000, -0.0009432600000000 ] - [ 0.0038653900000000, -0.0003883600000000, -0.0024520500000000 ] - [ 0.0030314100000000, 0.0015656600000000, -0.0012967300000000 ] - [ 0.0027976600000000, 0.0018237400000000, -0.0010539200000000 ] - [ 0.0031136000000000, 0.0015292400000000, -0.0014476600000000 ] - [ 0.0018505600000000, 0.0013097800000000, 0.0012933700000000 ] - [ -0.0022902200000000, -0.0018928100000000, -0.0011456700000000 ] - [ -0.0032068100000000, -0.0015624300000000, 0.0011828400000000 ] - [ -0.0028071200000000, -0.0013655700000000, 0.0010216400000000 ] - [ -0.0029430700000000, -0.0015028600000000, 0.0012723900000000 ] - [ -0.0006228900000000, -0.0002394400000000, -0.0018709500000000 ] - [ 0.0005666000000000, -0.0004468000000000, -0.0024187300000000 ] - [ -0.0002513900000000, 0.0000450900000000, -0.0015881900000000 ] - [ 0.0002971800000000, -0.0000161100000000, -0.0020659100000000 ] - [ 0.0014713700000000, 0.0004744900000000, -0.0030419000000000 ] - [ -0.0002042700000000, -0.0002087800000000, -0.0012812500000000 ] - [ 0.0002443400000000, 0.0001478000000000, -0.0021086600000000 ] - [ 0.0000953600000000, 0.0002286000000000, -0.0017746100000000 ] - [ -0.0004500600000000, 0.0013832700000000, 0.0029890600000000 ] - [ -0.0000154400000000, 0.0000202600000000, 0.0018957200000000 ] - [ -0.0008114100000000, 0.0015704400000000, 0.0028184800000000 ] - [ 0.0001720100000000, 0.0001595700000000, 0.0019516900000000 ] - [ 0.0004347600000000, 0.0003366300000000, 0.0000908100000000 ] - [ -0.0000299400000000, -0.0002932900000000, 0.0007893100000000 ] - [ 0.0009839100000000, -0.0007303900000000, 0.0002351000000000 ] - [ 0.0005489200000000, 0.0006792200000000, 0.0022713200000000 ] - [ -0.0022432500000000, 0.0000822400000000, -0.0006010800000000 ] - [ -0.0018246100000000, 0.0003299400000000, -0.0007513300000000 ] - [ -0.0747854700000000, -0.0505520700000000, 0.0628305700000000 ] - [ -0.0015942300000000, 0.0002220800000000, -0.0007855400000000 ] - [ -0.0003098600000000, -0.0002649300000000, 0.0003600900000000 ] - [ -0.0001401100000000, 0.0005513200000000, -0.0003383000000000 ] - [ -0.0016262000000000, 0.0007364700000000, -0.0002778500000000 ] - [ 0.0001821200000000, 0.0003192200000000, -0.0007064100000000 ] - [ 0.0023816300000000, -0.0006765500000000, 0.0021247200000000 ] - [ 0.0059182400000000, -0.0009451600000000, -0.0000355500000000 ] - [ 0.0019913200000000, -0.0002492900000000, 0.0009380000000000 ] - [ 0.0021225400000000, -0.0000480000000000, 0.0006874900000000 ] - [ -0.0722154700000000, -0.0335958300000000, 0.0594116300000000 ] - [ 0.0004006000000000, -0.0002596000000000, -0.0001098600000000 ] - [ -0.0001633100000000, -0.0003012700000000, -0.0001193300000000 ] - [ 0.0002156900000000, -0.0000511700000000, -0.0002154900000000 ] - [ -0.0006283200000000, 0.0011264100000000, -0.0027006500000000 ] - [ -0.0020339300000000, -0.0002781400000000, -0.0007284200000000 ] - [ -0.0017055300000000, -0.0013540900000000, -0.0016542600000000 ] - [ -0.0019543300000000, -0.0000898100000000, -0.0006516100000000 ] - [ 0.0008467300000000, -0.0016069900000000, -0.0027681300000000 ] - [ -0.0002302000000000, 0.0002563100000000, -0.0002455300000000 ] - [ 0.0002429600000000, 0.0006245500000000, -0.0007080900000000 ] - [ 0.0000315400000000, 0.0002308200000000, -0.0001743300000000 ] - [ 0.0021509000000000, 0.0000143400000000, 0.0002318300000000 ] - [ -0.0001747500000000, 0.0019126700000000, -0.0006672400000000 ] - [ 0.0020780400000000, 0.0003349900000000, 0.0005409800000000 ] - [ 0.0018326600000000, -0.0001857200000000, 0.0006153400000000 ]- atom: 21 displacement: [ 0.0053278232563963, 0.0000000000000000, -0.0084625232258826 ] forces: - [ 0.0017453300000000, -0.0027685300000000, -0.0004188400000000 ] - [ 0.0016233500000000, -0.0008275500000000, -0.0003761700000000 ] - [ 0.0001673200000000, 0.0041732100000000, -0.0026380400000000 ] - [ 0.0017964000000000, -0.0008943700000000, -0.0002865700000000 ] - [ 0.0028906300000000, 0.0041042700000000, 0.0034536300000000 ] - [ -0.0006653100000000, -0.0000578100000000, 0.0008350000000000 ] - [ -0.0010118200000000, 0.0001083800000000, 0.0003534200000000 ] - [ -0.0011446600000000, 0.0016108100000000, 0.0002914700000000 ] - [ 0.0018821700000000, 0.0015252500000000, -0.0002798100000000 ] - [ 0.0016228500000000, 0.0008488300000000, -0.0001397600000000 ] - [ 0.0071207700000000, -0.0045630000000000, -0.0060819500000000 ] - [ 0.0020778700000000, 0.0004806400000000, 0.0002588400000000 ] - [ -0.0017591200000000, -0.0007346800000000, -0.0024432700000000 ] - [ -0.0026092600000000, -0.0010018400000000, -0.0014060400000000 ] - [ -0.0016815400000000, -0.0007410100000000, 0.0000851200000000 ] - [ -0.0017449600000000, -0.0006840800000000, 0.0001288400000000 ] - [ -0.0079310300000000, 0.0101109200000000, -0.0148682800000000 ] - [ -0.0026825100000000, -0.0030838900000000, 0.0012235100000000 ] - [ -0.0029905100000000, -0.0033570100000000, 0.0013040300000000 ] - [ -0.0027141100000000, -0.0029163000000000, 0.0012615800000000 ] - [ -0.1636403500000000, -0.0903682200000000, 0.1412912000000000 ] - [ -0.0018143500000000, 0.0017388200000000, -0.0023149200000000 ] - [ -0.0028827500000000, 0.0021850800000000, -0.0017958000000000 ] - [ -0.0020544100000000, 0.0018951300000000, -0.0022608700000000 ] - [ 0.0027732800000000, 0.0019912800000000, 0.0017497400000000 ] - [ 0.0006706300000000, 0.0025249500000000, 0.0037149100000000 ] - [ 0.0026022900000000, 0.0017492200000000, 0.0016444000000000 ] - [ 0.0004030300000000, 0.0012641200000000, 0.0035467600000000 ] - [ 0.0036309900000000, -0.0015311700000000, -0.0048653500000000 ] - [ -0.0025972900000000, 0.0030276900000000, 0.0014585100000000 ] - [ -0.0027071900000000, 0.0033288300000000, 0.0011143000000000 ] - [ -0.0027368200000000, 0.0030606200000000, 0.0013366400000000 ] - [ 0.0026710100000000, 0.0026629400000000, -0.0015602300000000 ] - [ 0.0026016000000000, 0.0037259400000000, -0.0021929600000000 ] - [ 0.0025959400000000, 0.0033751800000000, -0.0017115100000000 ] - [ 0.0030548700000000, 0.0025042700000000, -0.0026569800000000 ] - [ 0.0029995600000000, -0.0028084600000000, -0.0010431900000000 ] - [ 0.0028501600000000, -0.0032587000000000, -0.0010317400000000 ] - [ 0.0032767500000000, -0.0030960600000000, -0.0010269000000000 ] - [ 0.0123850700000000, 0.0006817900000000, 0.0056823800000000 ] - [ 0.0020771000000000, -0.0017291000000000, 0.0026204700000000 ] - [ 0.0026594500000000, -0.0017331300000000, 0.0018071500000000 ] - [ 0.0004670900000000, -0.0011830900000000, 0.0044245400000000 ] - [ 0.0038497300000000, -0.0010795100000000, 0.0005876300000000 ] - [ -0.0002524000000000, -0.0024012500000000, -0.0041403700000000 ] - [ -0.0025654600000000, -0.0019075200000000, -0.0019357800000000 ] - [ -0.0017226000000000, -0.0018389800000000, -0.0029361400000000 ] - [ -0.0024159900000000, -0.0017742300000000, -0.0019476200000000 ] - [ -0.0018083400000000, 0.0005662700000000, 0.0004306500000000 ] - [ -0.0033621100000000, 0.0015229100000000, 0.0012192300000000 ] - [ -0.0024767000000000, 0.0002586800000000, 0.0008947800000000 ] - [ -0.0030761600000000, 0.0015634400000000, 0.0011927000000000 ] - [ -0.0003375300000000, -0.0000808100000000, 0.0022778700000000 ] - [ -0.0000092000000000, -0.0002394200000000, 0.0019700000000000 ] - [ -0.0006391500000000, -0.0003223400000000, 0.0031861300000000 ] - [ 0.0001474400000000, 0.0001204500000000, 0.0018840700000000 ] - [ 0.0030508100000000, -0.0016515600000000, -0.0017091200000000 ] - [ 0.0025627700000000, -0.0010712300000000, -0.0009028900000000 ] - [ 0.0029750800000000, -0.0015922200000000, -0.0014903600000000 ] - [ 0.0019485700000000, -0.0026510800000000, 0.0000244700000000 ] - [ 0.0027896100000000, 0.0014696200000000, -0.0011363000000000 ] - [ 0.0030230100000000, 0.0012117200000000, -0.0013821100000000 ] - [ 0.0027096100000000, 0.0015052500000000, -0.0009845600000000 ] - [ 0.0039113400000000, 0.0016590700000000, -0.0038267000000000 ] - [ -0.0035305500000000, -0.0011414600000000, 0.0035813000000000 ] - [ -0.0026114200000000, -0.0014734300000000, 0.0012527600000000 ] - [ -0.0030137200000000, -0.0016680200000000, 0.0014101100000000 ] - [ -0.0028773900000000, -0.0015349200000000, 0.0011607100000000 ] - [ 0.0009358600000000, 0.0000117800000000, -0.0020295500000000 ] - [ -0.0002680500000000, 0.0002054600000000, -0.0014762000000000 ] - [ 0.0005512200000000, -0.0002892700000000, -0.0023080400000000 ] - [ 0.0000011100000000, -0.0002244100000000, -0.0018294100000000 ] - [ -0.0011635800000000, -0.0002375400000000, -0.0008618200000000 ] - [ 0.0004983100000000, 0.0004483100000000, -0.0026139900000000 ] - [ 0.0000536600000000, 0.0000925100000000, -0.0017897900000000 ] - [ 0.0002015600000000, 0.0000111500000000, -0.0021212500000000 ] - [ 0.0001529400000000, -0.0011457000000000, 0.0009061600000000 ] - [ -0.0002803000000000, 0.0002188100000000, 0.0020016600000000 ] - [ 0.0005118500000000, -0.0013668200000000, 0.0010915200000000 ] - [ -0.0004667300000000, 0.0000821400000000, 0.0019438100000000 ] - [ -0.0005563900000000, -0.0006970200000000, 0.0003582300000000 ] - [ -0.0000914200000000, -0.0000668300000000, -0.0003422500000000 ] - [ -0.0010942800000000, 0.0003748100000000, 0.0002096700000000 ] - [ -0.0006681200000000, -0.0010477900000000, -0.0018373800000000 ] - [ -0.0016253100000000, 0.0004312500000000, -0.0008912400000000 ] - [ -0.0020435100000000, 0.0001835000000000, -0.0007470800000000 ] - [ 0.0677117800000000, 0.0484044300000000, -0.0624674000000000 ] - [ -0.0022723500000000, 0.0002913000000000, -0.0007250800000000 ] - [ 0.0001919700000000, 0.0006255500000000, 0.0000867100000000 ] - [ 0.0000271900000000, -0.0001911600000000, 0.0007872100000000 ] - [ 0.0015190100000000, -0.0003736500000000, 0.0007280100000000 ] - [ -0.0002875600000000, 0.0000436400000000, 0.0011552200000000 ] - [ 0.0014849000000000, 0.0001667900000000, -0.0006339800000000 ] - [ -0.0020391600000000, 0.0004405700000000, 0.0015255700000000 ] - [ 0.0018728100000000, -0.0002657300000000, 0.0005615500000000 ] - [ 0.0017428500000000, -0.0004612000000000, 0.0008048800000000 ] - [ 0.0759483600000000, 0.0355696200000000, -0.0625511800000000 ] - [ -0.0002593300000000, -0.0001042000000000, -0.0003367300000000 ] - [ 0.0002661100000000, -0.0000606100000000, -0.0003310300000000 ] - [ -0.0000923700000000, -0.0003106100000000, -0.0002313400000000 ] - [ -0.0032382500000000, -0.0016396100000000, 0.0012104800000000 ] - [ -0.0018308700000000, -0.0002325900000000, -0.0007734100000000 ] - [ -0.0021588500000000, 0.0008511600000000, 0.0001619900000000 ] - [ -0.0019140300000000, -0.0004210600000000, -0.0008236400000000 ] - [ -0.0007460700000000, 0.0019555500000000, 0.0023076900000000 ] - [ 0.0003556300000000, 0.0001050100000000, -0.0002019900000000 ] - [ -0.0001400200000000, -0.0002642900000000, 0.0002594400000000 ] - [ 0.0000791700000000, 0.0001289200000000, -0.0002735900000000 ] - [ 0.0017155400000000, 0.0005016300000000, 0.0012701000000000 ] - [ 0.0040364100000000, -0.0014086000000000, 0.0021441600000000 ] - [ 0.0017907700000000, 0.0001790300000000, 0.0009581700000000 ] - [ 0.0020407300000000, 0.0006961900000000, 0.0008573900000000 ]- atom: 49 displacement: [ 0.0099999997480003, 0.0000000000000000, 0.0000022449931169 ] forces: - [ 0.0045989800000000, 0.0001295700000000, 0.0019816100000000 ] - [ 0.0011436500000000, -0.0008466300000000, -0.0002263800000000 ] - [ 0.0017720900000000, -0.0002524300000000, -0.0005650700000000 ] - [ 0.0014108200000000, -0.0008829100000000, -0.0002622200000000 ] - [ -0.0032669700000000, 0.0004146700000000, -0.0000746700000000 ] - [ 0.0002638900000000, 0.0001088800000000, -0.0001510000000000 ] - [ -0.0018514500000000, 0.0009668500000000, 0.0002219300000000 ] - [ -0.0015546200000000, 0.0010155200000000, 0.0001758500000000 ] - [ 0.0016253400000000, 0.0005161800000000, 0.0004203100000000 ] - [ 0.0009507000000000, 0.0013746900000000, -0.0007911300000000 ] - [ 0.0012301900000000, 0.0018438200000000, 0.0006710500000000 ] - [ 0.0012741600000000, 0.0002690800000000, -0.0004391900000000 ] - [ -0.0013643500000000, -0.0007132500000000, -0.0002395300000000 ] - [ -0.0011900100000000, -0.0007445100000000, 0.0004341800000000 ] - [ -0.0015925800000000, -0.0009560400000000, 0.0001002700000000 ] - [ -0.0015782800000000, -0.0005915300000000, 0.0003087500000000 ] - [ -0.0008523600000000, -0.0029934500000000, 0.0023588300000000 ] - [ -0.0033012300000000, -0.0028053500000000, 0.0007465800000000 ] - [ -0.0026391400000000, -0.0028965800000000, 0.0014694400000000 ] - [ -0.0029525400000000, -0.0029447900000000, 0.0010848300000000 ] - [ 0.0011653100000000, 0.0001741200000000, -0.0013491000000000 ] - [ -0.0027706900000000, 0.0015813700000000, -0.0019640400000000 ] - [ -0.0016969700000000, 0.0015339200000000, -0.0023444500000000 ] - [ -0.0025169000000000, 0.0020112600000000, -0.0021473100000000 ] - [ 0.0020157400000000, 0.0018051300000000, 0.0022639000000000 ] - [ 0.0038642100000000, 0.0013059500000000, 0.0019657400000000 ] - [ 0.0021040700000000, 0.0018489500000000, 0.0022266400000000 ] - [ 0.0024737400000000, 0.0019899200000000, 0.0021831500000000 ] - [ -0.0015020800000000, 0.0029271200000000, 0.0007235900000000 ] - [ -0.0032807700000000, 0.0029193500000000, 0.0009907900000000 ] - [ -0.0023981100000000, 0.0031776100000000, 0.0015039900000000 ] - [ -0.0030726800000000, 0.0030361800000000, 0.0010858400000000 ] - [ 0.0023966100000000, 0.0029981200000000, -0.0018050500000000 ] - [ 0.0027118200000000, 0.0027740500000000, -0.0003486700000000 ] - [ 0.0026039100000000, 0.0031332000000000, -0.0015466200000000 ] - [ 0.0029436900000000, 0.0029488400000000, -0.0009004900000000 ] - [ 0.0023954300000000, -0.0030727100000000, -0.0013568200000000 ] - [ 0.0043209700000000, -0.0028837100000000, -0.0005796300000000 ] - [ 0.0024358600000000, -0.0029161700000000, -0.0013186500000000 ] - [ 0.0042501300000000, -0.0035758400000000, -0.0008229800000000 ] - [ 0.0019305400000000, -0.0022774700000000, 0.0018043400000000 ] - [ 0.0018530100000000, -0.0011710600000000, 0.0023334700000000 ] - [ 0.0017530300000000, -0.0013900500000000, 0.0017867900000000 ] - [ 0.0017592300000000, -0.0023056200000000, 0.0029970700000000 ] - [ -0.0022718300000000, -0.0019486200000000, -0.0014546800000000 ] - [ -0.0025099300000000, -0.0017034700000000, -0.0026865700000000 ] - [ -0.0022362500000000, -0.0017368000000000, -0.0020459700000000 ] - [ -0.0023243500000000, -0.0017989900000000, -0.0022625400000000 ] - [ -0.0264814700000000, 0.0065486300000000, -0.0006175400000000 ] - [ -0.0025583500000000, 0.0014833900000000, 0.0012611000000000 ] - [ -0.0031199500000000, 0.0013793700000000, 0.0012031800000000 ] - [ -0.0027513500000000, 0.0014846900000000, 0.0012336000000000 ] - [ -0.0004811700000000, 0.0000357200000000, 0.0022232100000000 ] - [ -0.0000315800000000, -0.0002468900000000, 0.0022117000000000 ] - [ -0.0002164700000000, -0.0001066300000000, 0.0018884000000000 ] - [ -0.0001543800000000, 0.0000452000000000, 0.0020477900000000 ] - [ 0.0032819000000000, -0.0014671700000000, -0.0009739600000000 ] - [ 0.0058041800000000, -0.0043194700000000, -0.0058451300000000 ] - [ 0.0030837300000000, -0.0016078000000000, -0.0011454100000000 ] - [ 0.0026308900000000, -0.0014411100000000, -0.0012290900000000 ] - [ 0.0031019300000000, 0.0015603200000000, -0.0010960800000000 ] - [ 0.0025211200000000, 0.0014683300000000, -0.0013250900000000 ] - [ 0.0031028600000000, 0.0016039000000000, -0.0010481300000000 ] - [ 0.0025218100000000, 0.0012322900000000, -0.0016821500000000 ] - [ -0.0028040500000000, -0.0017207500000000, 0.0003430000000000 ] - [ -0.0026301200000000, -0.0014759300000000, 0.0016084000000000 ] - [ -0.0030128600000000, -0.0015999600000000, 0.0009995700000000 ] - [ -0.0027688600000000, -0.0015048800000000, 0.0014499500000000 ] - [ 0.0015969400000000, -0.0005528900000000, -0.0002980900000000 ] - [ 0.0005713100000000, -0.0000618500000000, -0.0023752600000000 ] - [ 0.0001184800000000, -0.0002129600000000, -0.0019088500000000 ] - [ 0.0002273700000000, -0.0002215000000000, -0.0019866000000000 ] - [ 0.0005693000000000, 0.0002322600000000, -0.0023374400000000 ] - [ 0.0012389000000000, 0.0012546500000000, 0.0002480900000000 ] - [ 0.0001934000000000, 0.0001702300000000, -0.0019974100000000 ] - [ 0.0001094500000000, -0.0001628200000000, -0.0018120600000000 ] - [ 0.0025116700000000, 0.0026494300000000, 0.0019810700000000 ] - [ 0.0004715600000000, -0.0006033900000000, 0.0018926800000000 ] - [ 0.0002428100000000, -0.0007837100000000, 0.0018987900000000 ] - [ -0.0000513800000000, 0.0002852000000000, 0.0020348300000000 ] - [ 0.0003533700000000, -0.0001001400000000, 0.0000638700000000 ] - [ 0.0022077000000000, -0.0033907700000000, 0.0026202800000000 ] - [ 0.0002171800000000, -0.0002978400000000, 0.0002003800000000 ] - [ -0.0003197400000000, -0.0000211600000000, 0.0002310100000000 ] - [ -0.0032848600000000, 0.0002856300000000, -0.0012678100000000 ] - [ -0.0015467000000000, 0.0002318400000000, -0.0007070500000000 ] - [ -0.0053558900000000, -0.0023988000000000, 0.0008952500000000 ] - [ -0.0015314100000000, 0.0003271000000000, -0.0007653600000000 ] - [ 0.0003622200000000, 0.0004866800000000, 0.0006484800000000 ] - [ 0.0002691700000000, 0.0001207200000000, -0.0000493900000000 ] - [ 0.0000237700000000, -0.0000786600000000, 0.0006230100000000 ] - [ 0.0000138800000000, 0.0003694300000000, -0.0001643000000000 ] - [ 0.0025833000000000, -0.0003835900000000, 0.0009496100000000 ] - [ 0.0035435000000000, 0.0028397900000000, -0.0005114600000000 ] - [ 0.0023426900000000, -0.0000884300000000, 0.0008139300000000 ] - [ 0.0017244600000000, -0.0007790700000000, 0.0005584300000000 ] - [ 0.0041767100000000, -0.0013455500000000, -0.0020830100000000 ] - [ 0.0013739400000000, 0.0006161800000000, 0.0004871600000000 ] - [ -0.0000665100000000, -0.0000875600000000, -0.0003951900000000 ] - [ 0.0001989800000000, -0.0003567800000000, -0.0001290900000000 ] - [ -0.0019775800000000, 0.0001307200000000, -0.0015843200000000 ] - [ -0.0015115700000000, -0.0002936500000000, -0.0003683800000000 ] - [ -0.0020120000000000, -0.0004501700000000, -0.0009730300000000 ] - [ -0.0017950700000000, -0.0002301900000000, -0.0005911900000000 ] - [ -0.0010523000000000, -0.0002926600000000, -0.0009217600000000 ] - [ 0.0001873600000000, 0.0002386700000000, 0.0000441300000000 ] - [ -0.0001240800000000, 0.0000782300000000, -0.0003253000000000 ] - [ 0.0001581500000000, 0.0001598400000000, -0.0001243000000000 ] - [ 0.0022040700000000, 0.0002350100000000, 0.0009736000000000 ] - [ -0.0005767800000000, 0.0013542800000000, -0.0006037100000000 ] - [ 0.0020167900000000, 0.0002170800000000, 0.0008314500000000 ] - [ 0.0018366300000000, 0.0001635200000000, 0.0006208400000000 ]- atom: 49 displacement: [ -0.0099999997480003, 0.0000000000000000, -0.0000022449931169 ] forces: - [ -0.0013428200000000, -0.0017408300000000, -0.0023470400000000 ] - [ 0.0020936000000000, -0.0008200000000000, -0.0002035300000000 ] - [ 0.0014660000000000, -0.0014044800000000, 0.0001376000000000 ] - [ 0.0018277600000000, -0.0007810100000000, -0.0001641200000000 ] - [ 0.0000285300000000, 0.0012435600000000, 0.0005003600000000 ] - [ -0.0038408700000000, 0.0015439500000000, 0.0005782000000000 ] - [ -0.0013840500000000, 0.0006979200000000, 0.0002063000000000 ] - [ -0.0016866200000000, 0.0006405000000000, 0.0002535900000000 ] - [ 0.0016182200000000, 0.0011361400000000, -0.0008445000000000 ] - [ 0.0022833600000000, 0.0002881600000000, 0.0003654000000000 ] - [ 0.0020113800000000, -0.0001850600000000, -0.0010953400000000 ] - [ 0.0019590900000000, 0.0014000000000000, 0.0000109200000000 ] - [ -0.0018689200000000, -0.0009521000000000, 0.0006696000000000 ] - [ -0.0020512100000000, -0.0009126600000000, -0.0000081300000000 ] - [ -0.0016445000000000, -0.0007074500000000, 0.0003254200000000 ] - [ -0.0016600100000000, -0.0010649000000000, 0.0001203400000000 ] - [ -0.0046967200000000, -0.0030093500000000, 0.0001191700000000 ] - [ -0.0022905100000000, -0.0031924600000000, 0.0017654600000000 ] - [ -0.0029455300000000, -0.0031050700000000, 0.0010485700000000 ] - [ -0.0026368100000000, -0.0030559800000000, 0.0014310400000000 ] - [ -0.0055713100000000, 0.0033509500000000, -0.0029649800000000 ] - [ -0.0017068900000000, 0.0020667200000000, -0.0023607800000000 ] - [ -0.0027664400000000, 0.0021224700000000, -0.0019898200000000 ] - [ -0.0019534900000000, 0.0016383700000000, -0.0021825300000000 ] - [ 0.0024577800000000, 0.0018440800000000, 0.0020660800000000 ] - [ 0.0006119000000000, 0.0023503800000000, 0.0023529400000000 ] - [ 0.0023653600000000, 0.0018038800000000, 0.0021059000000000 ] - [ 0.0019939900000000, 0.0016653000000000, 0.0021488800000000 ] - [ -0.0040851100000000, 0.0030595700000000, 0.0018202500000000 ] - [ -0.0023066300000000, 0.0030776100000000, 0.0015194400000000 ] - [ -0.0031892800000000, 0.0028286000000000, 0.0010142600000000 ] - [ -0.0025154500000000, 0.0029646200000000, 0.0014283400000000 ] - [ 0.0031909700000000, 0.0030002300000000, -0.0007072500000000 ] - [ 0.0028794500000000, 0.0032274100000000, -0.0021701300000000 ] - [ 0.0029793900000000, 0.0028704300000000, -0.0009725700000000 ] - [ 0.0026430600000000, 0.0030538000000000, -0.0016155400000000 ] - [ 0.0031927400000000, -0.0029279100000000, -0.0011561200000000 ] - [ 0.0012638100000000, -0.0030953600000000, -0.0019348000000000 ] - [ 0.0031574900000000, -0.0030841800000000, -0.0011935700000000 ] - [ 0.0013337700000000, -0.0024268900000000, -0.0016923400000000 ] - [ 0.0025399900000000, -0.0013755400000000, 0.0025216200000000 ] - [ 0.0026166300000000, -0.0024844400000000, 0.0019966600000000 ] - [ 0.0027158300000000, -0.0022614700000000, 0.0025450900000000 ] - [ 0.0027078000000000, -0.0013481300000000, 0.0013320900000000 ] - [ -0.0022026300000000, -0.0017024600000000, -0.0028738000000000 ] - [ -0.0019656200000000, -0.0019482700000000, -0.0016404300000000 ] - [ -0.0022323800000000, -0.0019159200000000, -0.0022845700000000 ] - [ -0.0021428500000000, -0.0018545700000000, -0.0020704900000000 ] - [ 0.0208768700000000, -0.0034603900000000, 0.0030066500000000 ] - [ -0.0032637500000000, 0.0015564200000000, 0.0011747500000000 ] - [ -0.0027017300000000, 0.0016554000000000, 0.0012332100000000 ] - [ -0.0030692300000000, 0.0015525900000000, 0.0012007700000000 ] - [ 0.0001821300000000, -0.0002773200000000, 0.0016719100000000 ] - [ -0.0002627600000000, 0.0000046500000000, 0.0016863000000000 ] - [ -0.0000843300000000, -0.0001337500000000, 0.0020069100000000 ] - [ -0.0001436900000000, -0.0002851200000000, 0.0018502800000000 ] - [ 0.0025387000000000, -0.0015674200000000, -0.0014576200000000 ] - [ -0.0000073300000000, 0.0013160200000000, 0.0034654800000000 ] - [ 0.0027364400000000, -0.0014296200000000, -0.0012887800000000 ] - [ 0.0031897400000000, -0.0015973500000000, -0.0012038200000000 ] - [ 0.0027191300000000, 0.0014762500000000, -0.0013378600000000 ] - [ 0.0032991300000000, 0.0015672800000000, -0.0011079700000000 ] - [ 0.0027199200000000, 0.0014298300000000, -0.0013852100000000 ] - [ 0.0032991300000000, 0.0018067100000000, -0.0007511700000000 ] - [ -0.0030152700000000, -0.0013136600000000, 0.0020863700000000 ] - [ -0.0031879300000000, -0.0015623600000000, 0.0008259100000000 ] - [ -0.0028086400000000, -0.0014340100000000, 0.0014327000000000 ] - [ -0.0030521300000000, -0.0015337900000000, 0.0009829300000000 ] - [ -0.0012800900000000, 0.0003123500000000, -0.0035758200000000 ] - [ -0.0002766700000000, -0.0001787000000000, -0.0015150300000000 ] - [ 0.0001810100000000, -0.0000296300000000, -0.0019884800000000 ] - [ 0.0000715100000000, -0.0000193300000000, -0.0019071800000000 ] - [ -0.0002686400000000, 0.0000084700000000, -0.0015619300000000 ] - [ -0.0009533700000000, -0.0010261800000000, -0.0041640000000000 ] - [ 0.0001041700000000, 0.0000700300000000, -0.0018998400000000 ] - [ 0.0001885600000000, 0.0004010500000000, -0.0020819200000000 ] - [ -0.0027649900000000, -0.0023659100000000, 0.0019181600000000 ] - [ -0.0007698000000000, 0.0008518900000000, 0.0020036900000000 ] - [ -0.0005421800000000, 0.0010240900000000, 0.0019981300000000 ] - [ -0.0002426700000000, -0.0000462400000000, 0.0018586900000000 ] - [ -0.0004747800000000, -0.0002597200000000, 0.0003841500000000 ] - [ -0.0023366300000000, 0.0030668700000000, -0.0021965800000000 ] - [ -0.0003273700000000, -0.0000620300000000, 0.0002484700000000 ] - [ 0.0002080300000000, -0.0003397100000000, 0.0002197700000000 ] - [ -0.0005899500000000, 0.0002100200000000, -0.0002297100000000 ] - [ -0.0023213000000000, 0.0002807900000000, -0.0007911900000000 ] - [ 0.0014749900000000, 0.0029086300000000, -0.0023792100000000 ] - [ -0.0023367900000000, 0.0001846900000000, -0.0007472500000000 ] - [ -0.0004885800000000, -0.0001299200000000, -0.0002031000000000 ] - [ -0.0003830900000000, 0.0002412300000000, 0.0005001300000000 ] - [ -0.0001262100000000, 0.0004389300000000, -0.0001757900000000 ] - [ -0.0001183700000000, -0.0000106800000000, 0.0006166600000000 ] - [ 0.0012824300000000, -0.0001281900000000, 0.0005481400000000 ] - [ 0.0003159100000000, -0.0033705300000000, 0.0020104900000000 ] - [ 0.0015217200000000, -0.0004256300000000, 0.0006892600000000 ] - [ 0.0021479000000000, 0.0002695800000000, 0.0009300600000000 ] - [ -0.0040291200000000, 0.0009654900000000, 0.0016112200000000 ] - [ -0.0012464400000000, -0.0009931600000000, -0.0009447400000000 ] - [ 0.0001667500000000, -0.0002723300000000, -0.0000541100000000 ] - [ -0.0000783100000000, -0.0000037800000000, -0.0003185500000000 ] - [ -0.0018903700000000, -0.0006441700000000, 0.0000966100000000 ] - [ -0.0023521000000000, -0.0002153800000000, -0.0011370700000000 ] - [ -0.0018536800000000, -0.0000599000000000, -0.0005228000000000 ] - [ -0.0020725000000000, -0.0002815300000000, -0.0008881400000000 ] - [ 0.0011503800000000, 0.0006512700000000, 0.0004538300000000 ] - [ -0.0000601000000000, 0.0001243900000000, -0.0004914600000000 ] - [ 0.0002241100000000, 0.0002791300000000, -0.0001258100000000 ] - [ -0.0000446900000000, 0.0001998200000000, -0.0003231100000000 ] - [ 0.0016613100000000, 0.0002824400000000, 0.0005293600000000 ] - [ 0.0044275100000000, -0.0008387200000000, 0.0020834900000000 ] - [ 0.0018514000000000, 0.0002959400000000, 0.0006667500000000 ] - [ 0.0020354800000000, 0.0003457900000000, 0.0008529000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0026478100000000, 0.0033298300000000, 0.0030368100000000 ] - [ 0.0017298500000000, -0.0004277600000000, -0.0000642300000000 ] - [ 0.0020085400000000, -0.0024742700000000, 0.0004943600000000 ] - [ 0.0014898600000000, -0.0011934200000000, -0.0002463900000000 ] - [ -0.0011786900000000, 0.0021233000000000, 0.0006249800000000 ] - [ -0.0013761000000000, 0.0036492600000000, -0.0000098200000000 ] - [ -0.0015315000000000, 0.0001821500000000, 0.0002248800000000 ] - [ -0.0015669400000000, -0.0001743200000000, 0.0002719400000000 ] - [ 0.0012653500000000, 0.0007839000000000, 0.0000153900000000 ] - [ 0.0026678900000000, 0.0001836300000000, 0.0003381000000000 ] - [ 0.0021167700000000, 0.0001030000000000, -0.0007404100000000 ] - [ 0.0012912800000000, 0.0007613400000000, -0.0003986100000000 ] - [ -0.0012040200000000, -0.0007482000000000, 0.0005483500000000 ] - [ -0.0017618600000000, -0.0001771200000000, 0.0000428000000000 ] - [ -0.0017070300000000, -0.0012090700000000, -0.0000251700000000 ] - [ -0.0015824400000000, -0.0013883900000000, 0.0003916600000000 ] - [ -0.0043588000000000, -0.0015534900000000, 0.0009276500000000 ] - [ -0.0027750200000000, -0.0027034600000000, 0.0011963000000000 ] - [ -0.0026976600000000, -0.0037033200000000, 0.0014609700000000 ] - [ -0.0026862800000000, -0.0032676900000000, 0.0013234600000000 ] - [ -0.0052178500000000, 0.0053691700000000, -0.0029419400000000 ] - [ -0.0023168300000000, 0.0019900900000000, -0.0022127500000000 ] - [ -0.0033856400000000, 0.0004795500000000, -0.0013933600000000 ] - [ -0.0021361800000000, 0.0016333000000000, -0.0021554900000000 ] - [ 0.0022164000000000, 0.0022354600000000, 0.0021387800000000 ] - [ 0.0008704700000000, 0.0034095300000000, 0.0015014900000000 ] - [ 0.0023577600000000, 0.0015192900000000, 0.0021863600000000 ] - [ 0.0023395700000000, 0.0010884900000000, 0.0018720900000000 ] - [ -0.0032930700000000, 0.0055119800000000, 0.0010889200000000 ] - [ -0.0026179100000000, 0.0032031500000000, 0.0013778200000000 ] - [ -0.0025921300000000, 0.0017955100000000, 0.0004846500000000 ] - [ -0.0028624000000000, 0.0027988200000000, 0.0012724400000000 ] - [ 0.0027451100000000, 0.0033883800000000, -0.0014674400000000 ] - [ 0.0026163300000000, 0.0031757400000000, -0.0015623800000000 ] - [ 0.0029305800000000, 0.0027177400000000, -0.0010586600000000 ] - [ 0.0028888100000000, 0.0025658600000000, -0.0011762200000000 ] - [ 0.0027469400000000, -0.0029363300000000, -0.0012311100000000 ] - [ 0.0023836800000000, -0.0015604400000000, -0.0017922500000000 ] - [ 0.0029051500000000, -0.0030886500000000, -0.0012115700000000 ] - [ 0.0011816500000000, -0.0045339500000000, -0.0026122700000000 ] - [ 0.0018821500000000, -0.0020872300000000, 0.0021018200000000 ] - [ 0.0027730000000000, -0.0020156500000000, 0.0019739500000000 ] - [ 0.0027563600000000, -0.0018678000000000, 0.0025802300000000 ] - [ 0.0014673700000000, -0.0023871900000000, 0.0030189500000000 ] - [ -0.0028997000000000, -0.0007860300000000, -0.0021393000000000 ] - [ -0.0021860900000000, -0.0011766500000000, -0.0020768500000000 ] - [ -0.0020574100000000, -0.0023677600000000, -0.0022346000000000 ] - [ -0.0021530000000000, -0.0022206500000000, -0.0021327600000000 ] - [ 0.0020299100000000, -0.0225276600000000, -0.0003848600000000 ] - [ -0.0029468200000000, 0.0013187100000000, 0.0012064100000000 ] - [ -0.0030504500000000, 0.0024390200000000, 0.0011753300000000 ] - [ -0.0029443700000000, 0.0017124600000000, 0.0011811400000000 ] - [ -0.0003960100000000, -0.0001622900000000, 0.0025427900000000 ] - [ -0.0003125300000000, 0.0000560500000000, 0.0015195500000000 ] - [ -0.0001822300000000, 0.0001663000000000, 0.0016672200000000 ] - [ -0.0000626800000000, -0.0000265800000000, 0.0020331100000000 ] - [ 0.0029613700000000, -0.0017650900000000, -0.0012798100000000 ] - [ 0.0000876800000000, -0.0012833400000000, 0.0021343700000000 ] - [ 0.0028218600000000, -0.0013082000000000, -0.0012536000000000 ] - [ 0.0029865400000000, -0.0007753800000000, -0.0014470000000000 ] - [ 0.0028237100000000, 0.0015285700000000, -0.0011865100000000 ] - [ 0.0031978400000000, 0.0018409800000000, -0.0017257000000000 ] - [ 0.0028703700000000, 0.0015290700000000, -0.0012498900000000 ] - [ 0.0029607100000000, 0.0018419000000000, -0.0005538100000000 ] - [ -0.0027078100000000, -0.0017218200000000, 0.0010095400000000 ] - [ -0.0029525600000000, -0.0016685700000000, 0.0011557700000000 ] - [ -0.0028283400000000, -0.0012590600000000, 0.0012792600000000 ] - [ -0.0029250100000000, -0.0012993400000000, 0.0012128200000000 ] - [ -0.0001529600000000, -0.0010025900000000, -0.0025139400000000 ] - [ 0.0003148700000000, -0.0006909500000000, -0.0020287900000000 ] - [ 0.0001461300000000, 0.0004534000000000, -0.0018256100000000 ] - [ 0.0000584400000000, 0.0002449700000000, -0.0019243900000000 ] - [ -0.0002330700000000, -0.0000916700000000, -0.0018625100000000 ] - [ 0.0012068300000000, -0.0001514600000000, -0.0004786600000000 ] - [ 0.0002257400000000, 0.0003397600000000, -0.0019286600000000 ] - [ 0.0001377600000000, 0.0007782400000000, -0.0021905600000000 ] - [ 0.0020634100000000, 0.0006835200000000, 0.0017729600000000 ] - [ -0.0004116300000000, -0.0000980800000000, 0.0020518500000000 ] - [ -0.0007245700000000, 0.0013695500000000, 0.0020795200000000 ] - [ 0.0000053200000000, 0.0004044800000000, 0.0021002400000000 ] - [ 0.0001712300000000, -0.0004472600000000, 0.0001833400000000 ] - [ -0.0042385700000000, 0.0007113300000000, -0.0028932100000000 ] - [ -0.0002895700000000, 0.0000267900000000, 0.0001757100000000 ] - [ 0.0002707200000000, 0.0004268900000000, 0.0007538800000000 ] - [ 0.0000346200000000, 0.0037463600000000, 0.0008395000000000 ] - [ -0.0019712900000000, 0.0002905200000000, -0.0007811300000000 ] - [ 0.0005848700000000, 0.0063530300000000, -0.0037935800000000 ] - [ -0.0019522700000000, 0.0002404500000000, -0.0007735000000000 ] - [ 0.0009414900000000, 0.0005057200000000, 0.0006438500000000 ] - [ -0.0003140900000000, 0.0001988000000000, 0.0001907800000000 ] - [ -0.0003646700000000, 0.0003784000000000, -0.0001596600000000 ] - [ 0.0001575800000000, 0.0004194400000000, 0.0000523100000000 ] - [ 0.0016087500000000, -0.0003956600000000, 0.0006427400000000 ] - [ 0.0057750500000000, 0.0014586300000000, 0.0002281400000000 ] - [ 0.0021303300000000, -0.0000244800000000, 0.0006727200000000 ] - [ 0.0011640100000000, 0.0006804500000000, 0.0015130300000000 ] - [ -0.0033479700000000, -0.0014078400000000, 0.0023598700000000 ] - [ 0.0001450900000000, -0.0004832000000000, -0.0001721100000000 ] - [ 0.0002663000000000, 0.0004082200000000, -0.0004641700000000 ] - [ -0.0000936200000000, 0.0001216900000000, -0.0002271400000000 ] - [ -0.0015892500000000, -0.0010157300000000, -0.0003203400000000 ] - [ -0.0021105700000000, -0.0006320500000000, -0.0009101300000000 ] - [ -0.0020071200000000, 0.0002293000000000, -0.0007379600000000 ] - [ -0.0019877100000000, 0.0000064200000000, -0.0007109800000000 ] - [ -0.0005108900000000, -0.0017500800000000, -0.0022215200000000 ] - [ 0.0000671200000000, -0.0001175400000000, -0.0002350000000000 ] - [ 0.0001427600000000, 0.0009006600000000, 0.0000774300000000 ] - [ 0.0000215200000000, 0.0004278100000000, -0.0002823000000000 ] - [ 0.0017990500000000, -0.0000674500000000, 0.0007113700000000 ] - [ 0.0035345200000000, -0.0013173200000000, 0.0002616900000000 ] - [ 0.0018831400000000, 0.0005275500000000, 0.0007499600000000 ] - [ 0.0018778200000000, 0.0007756200000000, 0.0007272000000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006629700000000, -0.0049165400000000, -0.0033152900000000 ] - [ 0.0015048200000000, -0.0012348200000000, -0.0003647200000000 ] - [ 0.0012252900000000, 0.0008209400000000, -0.0009270000000000 ] - [ 0.0017494800000000, -0.0004716000000000, -0.0001792400000000 ] - [ -0.0020568800000000, -0.0004642200000000, -0.0001994400000000 ] - [ -0.0018841500000000, -0.0019931600000000, 0.0004344700000000 ] - [ -0.0017086000000000, 0.0014801100000000, 0.0002027400000000 ] - [ -0.0016684300000000, 0.0018278800000000, 0.0001590800000000 ] - [ 0.0019763400000000, 0.0008740400000000, -0.0004402800000000 ] - [ 0.0005747100000000, 0.0014775100000000, -0.0007622800000000 ] - [ 0.0011240700000000, 0.0015484400000000, 0.0003151000000000 ] - [ 0.0019420500000000, 0.0008978700000000, -0.0000305800000000 ] - [ -0.0020335200000000, -0.0009201200000000, -0.0001184700000000 ] - [ -0.0014777400000000, -0.0014871500000000, 0.0003822300000000 ] - [ -0.0015331500000000, -0.0004535400000000, 0.0004459400000000 ] - [ -0.0016550000000000, -0.0002679600000000, 0.0000406900000000 ] - [ -0.0012146400000000, -0.0044520400000000, 0.0015879300000000 ] - [ -0.0028202100000000, -0.0032906100000000, 0.0013107500000000 ] - [ -0.0028869000000000, -0.0023002700000000, 0.0010604800000000 ] - [ -0.0029035600000000, -0.0027332200000000, 0.0011922100000000 ] - [ 0.0009408600000000, -0.0018898400000000, -0.0013804800000000 ] - [ -0.0021649800000000, 0.0016540200000000, -0.0021092900000000 ] - [ -0.0010951900000000, 0.0031706700000000, -0.0029265700000000 ] - [ -0.0023342300000000, 0.0020199500000000, -0.0021747100000000 ] - [ 0.0022550500000000, 0.0014160300000000, 0.0021908800000000 ] - [ 0.0035780000000000, 0.0002557000000000, 0.0027931300000000 ] - [ 0.0021107300000000, 0.0021322700000000, 0.0021451500000000 ] - [ 0.0021283600000000, 0.0025650600000000, 0.0024633000000000 ] - [ -0.0023060600000000, 0.0004529800000000, 0.0014964500000000 ] - [ -0.0029715900000000, 0.0027923700000000, 0.0011307000000000 ] - [ -0.0029852400000000, 0.0042016000000000, 0.0020253000000000 ] - [ -0.0027273800000000, 0.0032018000000000, 0.0012411800000000 ] - [ 0.0028417700000000, 0.0026133300000000, -0.0010454900000000 ] - [ 0.0029744200000000, 0.0028304500000000, -0.0009533000000000 ] - [ 0.0026524100000000, 0.0032841300000000, -0.0014611100000000 ] - [ 0.0026987400000000, 0.0034337300000000, -0.0013373700000000 ] - [ 0.0028399600000000, -0.0030632800000000, -0.0012823300000000 ] - [ 0.0031593500000000, -0.0043004600000000, -0.0007246900000000 ] - [ 0.0026855900000000, -0.0029138300000000, -0.0013020700000000 ] - [ 0.0044200200000000, -0.0014704600000000, 0.0001051900000000 ] - [ 0.0025866800000000, -0.0015614200000000, 0.0022270000000000 ] - [ 0.0016993200000000, -0.0016291300000000, 0.0023540500000000 ] - [ 0.0017087900000000, -0.0017875700000000, 0.0017476000000000 ] - [ 0.0029987800000000, -0.0012690100000000, 0.0013101300000000 ] - [ -0.0015678200000000, -0.0028658100000000, -0.0021902200000000 ] - [ -0.0022911300000000, -0.0024701900000000, -0.0022488700000000 ] - [ -0.0024091200000000, -0.0012860800000000, -0.0020983600000000 ] - [ -0.0023150800000000, -0.0014339100000000, -0.0021975900000000 ] - [ -0.0079782300000000, 0.0256394900000000, 0.0026095000000000 ] - [ -0.0028739000000000, 0.0017203000000000, 0.0012293300000000 ] - [ -0.0027731500000000, 0.0005968600000000, 0.0012593100000000 ] - [ -0.0028758100000000, 0.0013248500000000, 0.0012534500000000 ] - [ 0.0000960900000000, -0.0000813800000000, 0.0013535800000000 ] - [ 0.0000190900000000, -0.0002995700000000, 0.0023761400000000 ] - [ -0.0001182600000000, -0.0004054100000000, 0.0022305600000000 ] - [ -0.0002350200000000, -0.0002104900000000, 0.0018650400000000 ] - [ 0.0028600000000000, -0.0012706700000000, -0.0011518000000000 ] - [ 0.0057238300000000, -0.0017732900000000, -0.0045532600000000 ] - [ 0.0029996600000000, -0.0017280600000000, -0.0011803500000000 ] - [ 0.0028308100000000, -0.0022608100000000, -0.0009848200000000 ] - [ 0.0029971300000000, 0.0015065300000000, -0.0012460800000000 ] - [ 0.0026230600000000, 0.0011948300000000, -0.0007141200000000 ] - [ 0.0029537600000000, 0.0015068300000000, -0.0011816200000000 ] - [ 0.0028625000000000, 0.0011959200000000, -0.0018858100000000 ] - [ -0.0031140900000000, -0.0013095100000000, 0.0014231700000000 ] - [ -0.0028659600000000, -0.0013681200000000, 0.0012791300000000 ] - [ -0.0029939600000000, -0.0017763500000000, 0.0011525500000000 ] - [ -0.0028961800000000, -0.0017396400000000, 0.0012199800000000 ] - [ 0.0004462100000000, 0.0007664400000000, -0.0013868100000000 ] - [ -0.0000174400000000, 0.0004519100000000, -0.0018661800000000 ] - [ 0.0001568300000000, -0.0006958900000000, -0.0020698200000000 ] - [ 0.0002385900000000, -0.0004862500000000, -0.0019692900000000 ] - [ 0.0005334700000000, 0.0003329400000000, -0.0020359200000000 ] - [ -0.0009167700000000, 0.0003978400000000, -0.0034193400000000 ] - [ 0.0000732100000000, -0.0000994600000000, -0.0019685200000000 ] - [ 0.0001592500000000, -0.0005375900000000, -0.0017068000000000 ] - [ -0.0023426400000000, -0.0004426800000000, 0.0021241600000000 ] - [ 0.0001171300000000, 0.0003328100000000, 0.0018464100000000 ] - [ 0.0004257300000000, -0.0011306100000000, 0.0018155800000000 ] - [ -0.0003012300000000, -0.0001625500000000, 0.0017939400000000 ] - [ -0.0002903000000000, 0.0000866000000000, 0.0002663200000000 ] - [ 0.0040697600000000, -0.0010964500000000, 0.0032848200000000 ] - [ 0.0001810900000000, -0.0003849100000000, 0.0002740400000000 ] - [ -0.0003845100000000, -0.0007857100000000, -0.0003060800000000 ] - [ -0.0038662200000000, -0.0031814700000000, -0.0022983700000000 ] - [ -0.0018956500000000, 0.0002207100000000, -0.0007162200000000 ] - [ -0.0044873100000000, -0.0059403500000000, 0.0023643700000000 ] - [ -0.0019142400000000, 0.0002733000000000, -0.0007400100000000 ] - [ -0.0010602400000000, -0.0001461800000000, -0.0001974100000000 ] - [ 0.0002008900000000, 0.0001594200000000, 0.0002588000000000 ] - [ 0.0002636700000000, -0.0000156700000000, 0.0006096600000000 ] - [ -0.0002650600000000, -0.0000579100000000, 0.0003984300000000 ] - [ 0.0022580200000000, -0.0001151500000000, 0.0008553500000000 ] - [ -0.0019392700000000, -0.0019700900000000, 0.0012608300000000 ] - [ 0.0017344900000000, -0.0004922500000000, 0.0008301800000000 ] - [ 0.0026950400000000, -0.0011914400000000, -0.0000162700000000 ] - [ 0.0034760300000000, 0.0010714500000000, -0.0028442500000000 ] - [ 0.0000001400000000, 0.0001243900000000, -0.0002723100000000 ] - [ -0.0001630400000000, -0.0007681900000000, 0.0000119200000000 ] - [ 0.0002100800000000, -0.0004837000000000, -0.0002196700000000 ] - [ -0.0022816600000000, 0.0004995700000000, -0.0011713100000000 ] - [ -0.0017537500000000, 0.0001197200000000, -0.0005978600000000 ] - [ -0.0018587300000000, -0.0007389900000000, -0.0007587900000000 ] - [ -0.0018802900000000, -0.0005178500000000, -0.0007695400000000 ] - [ 0.0006074000000000, 0.0021133400000000, 0.0017671600000000 ] - [ 0.0000647000000000, 0.0004803100000000, -0.0002117300000000 ] - [ -0.0000437900000000, -0.0005406500000000, -0.0005227700000000 ] - [ 0.0000939800000000, -0.0000677800000000, -0.0001667000000000 ] - [ 0.0020681100000000, 0.0005844500000000, 0.0007931800000000 ] - [ 0.0003379200000000, 0.0018231300000000, 0.0012325900000000 ] - [ 0.0019860200000000, -0.0000119300000000, 0.0007514100000000 ] - [ 0.0019950800000000, -0.0002635500000000, 0.0007469900000000 ]- atom: 49 displacement: [ -0.0053278232563963, 0.0000000000000000, 0.0084625232258826 ] forces: - [ 0.0014540900000000, 0.0008427500000000, 0.0049659000000000 ] - [ 0.0019016400000000, -0.0007962800000000, -0.0005903300000000 ] - [ 0.0013784800000000, -0.0008932500000000, -0.0000075600000000 ] - [ 0.0018398100000000, -0.0007842000000000, -0.0002880200000000 ] - [ -0.0005110500000000, 0.0013110800000000, 0.0007257800000000 ] - [ -0.0030838700000000, 0.0008054900000000, 0.0023555100000000 ] - [ -0.0014757200000000, 0.0007601900000000, 0.0001959800000000 ] - [ -0.0016446200000000, 0.0008366100000000, 0.0004135300000000 ] - [ 0.0020253700000000, 0.0009893000000000, -0.0006391400000000 ] - [ 0.0011391000000000, 0.0010783900000000, -0.0001949700000000 ] - [ 0.0021748500000000, -0.0000758600000000, -0.0009969600000000 ] - [ 0.0013696100000000, 0.0006643800000000, 0.0000829100000000 ] - [ -0.0024927800000000, -0.0003008900000000, -0.0001538400000000 ] - [ -0.0017798600000000, -0.0020808700000000, -0.0008639700000000 ] - [ -0.0018066000000000, -0.0010115400000000, 0.0001680000000000 ] - [ -0.0014724100000000, -0.0006608600000000, -0.0000692800000000 ] - [ -0.0033784700000000, -0.0035248200000000, 0.0014173800000000 ] - [ -0.0028583200000000, -0.0031322800000000, 0.0014457000000000 ] - [ -0.0027438900000000, -0.0029491800000000, 0.0011890600000000 ] - [ -0.0028161200000000, -0.0029886200000000, 0.0013174500000000 ] - [ -0.0043592000000000, 0.0025705500000000, -0.0020322100000000 ] - [ -0.0019346100000000, 0.0018564000000000, -0.0022532400000000 ] - [ -0.0025894200000000, 0.0019931600000000, -0.0017975400000000 ] - [ -0.0021063400000000, 0.0017907500000000, -0.0021615100000000 ] - [ 0.0022717000000000, 0.0018194300000000, 0.0018288800000000 ] - [ 0.0018620000000000, 0.0018472000000000, 0.0051012100000000 ] - [ 0.0022582900000000, 0.0018756400000000, 0.0020252900000000 ] - [ 0.0020335000000000, 0.0016687300000000, 0.0022736800000000 ] - [ -0.0032389400000000, 0.0022249500000000, 0.0033891800000000 ] - [ -0.0027269900000000, 0.0028848800000000, 0.0011069100000000 ] - [ -0.0028967400000000, 0.0028289500000000, 0.0011789800000000 ] - [ -0.0027631500000000, 0.0030525900000000, 0.0011845800000000 ] - [ 0.0025154400000000, 0.0031194200000000, -0.0013897000000000 ] - [ 0.0041102900000000, 0.0039639100000000, -0.0028102300000000 ] - [ 0.0027422100000000, 0.0029676200000000, -0.0012002200000000 ] - [ 0.0028283000000000, 0.0030981000000000, -0.0016742300000000 ] - [ 0.0029122300000000, -0.0029861900000000, -0.0013022700000000 ] - [ 0.0028967700000000, -0.0025428500000000, 0.0001371800000000 ] - [ 0.0029413900000000, -0.0030361500000000, -0.0012964700000000 ] - [ 0.0020977300000000, -0.0025893400000000, -0.0006739900000000 ] - [ 0.0021265900000000, -0.0016719200000000, 0.0026777500000000 ] - [ 0.0029324000000000, -0.0026576000000000, 0.0020783900000000 ] - [ 0.0022795300000000, -0.0018624100000000, 0.0025067400000000 ] - [ 0.0031378200000000, -0.0012023200000000, 0.0008917300000000 ] - [ -0.0006273100000000, -0.0023863900000000, -0.0039065300000000 ] - [ -0.0027162200000000, -0.0018589900000000, -0.0023138900000000 ] - [ -0.0020935500000000, -0.0018100500000000, -0.0023339000000000 ] - [ -0.0022979700000000, -0.0018207800000000, -0.0021307600000000 ] - [ 0.0082367400000000, -0.0024244300000000, -0.0207875100000000 ] - [ -0.0030618000000000, 0.0015294700000000, 0.0013092400000000 ] - [ -0.0028122600000000, 0.0015552900000000, 0.0010959900000000 ] - [ -0.0029811900000000, 0.0015060400000000, 0.0012512300000000 ] - [ -0.0001870300000000, 0.0002000600000000, 0.0024188300000000 ] - [ 0.0000764900000000, -0.0005876800000000, 0.0024823200000000 ] - [ -0.0001064400000000, -0.0004455100000000, 0.0022220100000000 ] - [ -0.0001124800000000, 0.0000535100000000, 0.0020171000000000 ] - [ 0.0029164000000000, -0.0015986200000000, -0.0012526100000000 ] - [ -0.0026279300000000, 0.0028561700000000, 0.0038821400000000 ] - [ 0.0028780500000000, -0.0015025100000000, -0.0012151400000000 ] - [ 0.0030487800000000, -0.0017562400000000, -0.0012110300000000 ] - [ 0.0029516400000000, 0.0015250400000000, -0.0011998300000000 ] - [ 0.0027228300000000, 0.0009836300000000, -0.0011075900000000 ] - [ 0.0029127600000000, 0.0014460700000000, -0.0012243900000000 ] - [ 0.0030246600000000, 0.0020978100000000, -0.0009186600000000 ] - [ -0.0037051500000000, -0.0012362000000000, 0.0026330000000000 ] - [ -0.0027265800000000, -0.0014895700000000, 0.0011435300000000 ] - [ -0.0030393600000000, -0.0015251200000000, 0.0014410600000000 ] - [ -0.0027884000000000, -0.0015239900000000, 0.0012356300000000 ] - [ 0.0006891600000000, -0.0005198700000000, -0.0025213800000000 ] - [ -0.0003393300000000, 0.0000450600000000, -0.0014766500000000 ] - [ 0.0002022000000000, -0.0000522200000000, -0.0020186500000000 ] - [ 0.0000495400000000, -0.0000778500000000, -0.0018827600000000 ] - [ -0.0001828700000000, -0.0000968300000000, -0.0013113500000000 ] - [ 0.0015104600000000, 0.0009111900000000, -0.0017289100000000 ] - [ 0.0001017700000000, 0.0001444500000000, -0.0018487000000000 ] - [ 0.0001895900000000, 0.0000224400000000, -0.0020261800000000 ] - [ -0.0016300300000000, -0.0013676700000000, 0.0013101800000000 ] - [ -0.0002811700000000, 0.0004731100000000, 0.0017494500000000 ] - [ -0.0003176000000000, 0.0006139300000000, 0.0019132000000000 ] - [ -0.0002771100000000, -0.0000705000000000, 0.0017401300000000 ] - [ -0.0003057900000000, -0.0001949000000000, 0.0004582300000000 ] - [ 0.0021577900000000, -0.0017436000000000, -0.0021815400000000 ] - [ -0.0002426400000000, -0.0000992800000000, 0.0003123700000000 ] - [ 0.0000288600000000, -0.0003027500000000, -0.0001272800000000 ] - [ -0.0016028700000000, 0.0010571800000000, -0.0013459100000000 ] - [ -0.0020685600000000, 0.0002218300000000, -0.0006718800000000 ] - [ 0.0002393300000000, 0.0004914400000000, -0.0021347800000000 ] - [ -0.0021510200000000, 0.0002759000000000, -0.0006665700000000 ] - [ 0.0011351400000000, 0.0007449800000000, 0.0002880100000000 ] - [ -0.0007317600000000, -0.0000068300000000, 0.0008438800000000 ] - [ 0.0000790600000000, 0.0001776900000000, 0.0000501900000000 ] - [ -0.0002826500000000, 0.0000674900000000, 0.0007648400000000 ] - [ 0.0017327300000000, -0.0001649200000000, 0.0005750300000000 ] - [ -0.0018267000000000, -0.0035721000000000, 0.0007523200000000 ] - [ 0.0018190200000000, -0.0003167800000000, 0.0007049800000000 ] - [ 0.0021713800000000, 0.0000577100000000, 0.0004356200000000 ] - [ -0.0036322000000000, 0.0019523300000000, -0.0008287800000000 ] - [ -0.0004322200000000, -0.0005086800000000, -0.0007018900000000 ] - [ 0.0000298700000000, -0.0002588500000000, -0.0002391300000000 ] - [ 0.0000722600000000, -0.0002108500000000, -0.0003160100000000 ] - [ -0.0031223200000000, -0.0006814300000000, 0.0002111200000000 ] - [ -0.0015745100000000, -0.0002982900000000, -0.0007968200000000 ] - [ -0.0020439900000000, -0.0001084100000000, -0.0005283600000000 ] - [ -0.0018732100000000, -0.0002423800000000, -0.0007864400000000 ] - [ 0.0008656700000000, 0.0010135300000000, 0.0043414200000000 ] - [ 0.0002103400000000, 0.0003165500000000, 0.0001431500000000 ] - [ 0.0000923800000000, 0.0002200300000000, -0.0001636200000000 ] - [ 0.0000349100000000, 0.0001094400000000, -0.0001903800000000 ] - [ 0.0021410900000000, 0.0003195000000000, 0.0009188700000000 ] - [ 0.0020391200000000, 0.0002395800000000, 0.0055814200000000 ] - [ 0.0020004700000000, 0.0002683100000000, 0.0007561500000000 ] - [ 0.0018917100000000, 0.0002612500000000, 0.0008511300000000 ]- atom: 49 displacement: [ 0.0053278232563963, 0.0000000000000000, -0.0084625232258826 ] forces: - [ 0.0018664200000000, -0.0024020000000000, -0.0052740000000000 ] - [ 0.0013383500000000, -0.0008689900000000, 0.0001666300000000 ] - [ 0.0018593500000000, -0.0007661400000000, -0.0004166500000000 ] - [ 0.0014007800000000, -0.0008786900000000, -0.0001377700000000 ] - [ -0.0027278700000000, 0.0003414000000000, -0.0003065600000000 ] - [ -0.0002749500000000, 0.0008469300000000, -0.0019373600000000 ] - [ -0.0017598100000000, 0.0009038000000000, 0.0002315100000000 ] - [ -0.0015968200000000, 0.0008189500000000, 0.0000172100000000 ] - [ 0.0012155000000000, 0.0006599500000000, 0.0002078900000000 ] - [ 0.0020942000000000, 0.0005865900000000, -0.0002338000000000 ] - [ 0.0010650400000000, 0.0017405400000000, 0.0005699800000000 ] - [ 0.0018621700000000, 0.0009990500000000, -0.0005112100000000 ] - [ -0.0007531000000000, -0.0013606100000000, 0.0005851400000000 ] - [ -0.0014504900000000, 0.0004368500000000, 0.0012952800000000 ] - [ -0.0014319600000000, -0.0006514500000000, 0.0002576800000000 ] - [ -0.0017635500000000, -0.0009989700000000, 0.0004982800000000 ] - [ -0.0021219700000000, -0.0024756600000000, 0.0010126100000000 ] - [ -0.0027369500000000, -0.0028629500000000, 0.0010623300000000 ] - [ -0.0028403500000000, -0.0030526400000000, 0.0013269900000000 ] - [ -0.0027737300000000, -0.0030115800000000, 0.0011977700000000 ] - [ -0.0000881900000000, 0.0010518500000000, -0.0022926500000000 ] - [ -0.0025457300000000, 0.0017894300000000, -0.0020676200000000 ] - [ -0.0018729200000000, 0.0016658300000000, -0.0025401900000000 ] - [ -0.0023650000000000, 0.0018608600000000, -0.0021669700000000 ] - [ 0.0021981000000000, 0.0018287100000000, 0.0024997800000000 ] - [ 0.0025868900000000, 0.0018362100000000, -0.0008609200000000 ] - [ 0.0022094300000000, 0.0017780000000000, 0.0023065800000000 ] - [ 0.0024360700000000, 0.0019872500000000, 0.0020573100000000 ] - [ -0.0024004900000000, 0.0036478900000000, -0.0007056100000000 ] - [ -0.0028602800000000, 0.0031124000000000, 0.0014036700000000 ] - [ -0.0026923200000000, 0.0031778700000000, 0.0013410400000000 ] - [ -0.0028245800000000, 0.0029476700000000, 0.0013300400000000 ] - [ 0.0030714100000000, 0.0028810700000000, -0.0011213200000000 ] - [ 0.0014742500000000, 0.0020225200000000, 0.0002984100000000 ] - [ 0.0028413500000000, 0.0030349800000000, -0.0013178700000000 ] - [ 0.0027591500000000, 0.0029065200000000, -0.0008408200000000 ] - [ 0.0026760700000000, -0.0030148600000000, -0.0012118500000000 ] - [ 0.0026869600000000, -0.0034379400000000, -0.0026522400000000 ] - [ 0.0026503700000000, -0.0029645000000000, -0.0012176700000000 ] - [ 0.0034828100000000, -0.0034177100000000, -0.0018457500000000 ] - [ 0.0023452500000000, -0.0019785100000000, 0.0016511300000000 ] - [ 0.0015363900000000, -0.0010025600000000, 0.0022574800000000 ] - [ 0.0021924800000000, -0.0017915400000000, 0.0018235000000000 ] - [ 0.0013297800000000, -0.0024502600000000, 0.0034348300000000 ] - [ -0.0038387100000000, -0.0012712200000000, -0.0004227900000000 ] - [ -0.0017549700000000, -0.0017889500000000, -0.0020148300000000 ] - [ -0.0023763800000000, -0.0018416700000000, -0.0019958900000000 ] - [ -0.0021690300000000, -0.0018327100000000, -0.0022023500000000 ] - [ -0.0139360500000000, 0.0054402000000000, 0.0230282000000000 ] - [ -0.0027592100000000, 0.0015101200000000, 0.0011263300000000 ] - [ -0.0030094200000000, 0.0014794400000000, 0.0013404700000000 ] - [ -0.0028393600000000, 0.0015310100000000, 0.0011832600000000 ] - [ -0.0001079500000000, -0.0004401400000000, 0.0014720300000000 ] - [ -0.0003741800000000, 0.0003486600000000, 0.0014134600000000 ] - [ -0.0001921500000000, 0.0002017800000000, 0.0016741800000000 ] - [ -0.0001871500000000, -0.0002931100000000, 0.0018820100000000 ] - [ 0.0029031600000000, -0.0014363400000000, -0.0011788500000000 ] - [ 0.0083496500000000, -0.0058073000000000, -0.0062309100000000 ] - [ 0.0029421400000000, -0.0015348700000000, -0.0012189000000000 ] - [ 0.0027727100000000, -0.0012814900000000, -0.0012236900000000 ] - [ 0.0028705400000000, 0.0015115500000000, -0.0012337400000000 ] - [ 0.0030966700000000, 0.0020584600000000, -0.0013236000000000 ] - [ 0.0029117800000000, 0.0015886700000000, -0.0012079900000000 ] - [ 0.0027943700000000, 0.0009353000000000, -0.0015151300000000 ] - [ -0.0021169100000000, -0.0018028100000000, -0.0002064200000000 ] - [ -0.0030920000000000, -0.0015478600000000, 0.0012907200000000 ] - [ -0.0027815900000000, -0.0015065100000000, 0.0009914400000000 ] - [ -0.0030329100000000, -0.0015151100000000, 0.0011977300000000 ] - [ -0.0004008800000000, 0.0002857300000000, -0.0013822500000000 ] - [ 0.0006368800000000, -0.0002857800000000, -0.0024236900000000 ] - [ 0.0000970400000000, -0.0001906100000000, -0.0018791800000000 ] - [ 0.0002488400000000, -0.0001623000000000, -0.0020119300000000 ] - [ 0.0004844600000000, 0.0003364800000000, -0.0025837900000000 ] - [ -0.0012198100000000, -0.0006711800000000, -0.0021539000000000 ] - [ 0.0001966500000000, 0.0000960900000000, -0.0020487300000000 ] - [ 0.0001077300000000, 0.0002146000000000, -0.0018669600000000 ] - [ 0.0013370500000000, 0.0016194400000000, 0.0025981400000000 ] - [ -0.0000125500000000, -0.0002357800000000, 0.0021456000000000 ] - [ 0.0000154200000000, -0.0003703400000000, 0.0019856100000000 ] - [ -0.0000183000000000, 0.0003096300000000, 0.0021523400000000 ] - [ 0.0001860200000000, -0.0001633200000000, -0.0000075200000000 ] - [ -0.0022717900000000, 0.0013801000000000, 0.0026728000000000 ] - [ 0.0001353300000000, -0.0002611500000000, 0.0001379100000000 ] - [ -0.0001393600000000, -0.0000571700000000, 0.0005783600000000 ] - [ -0.0022765200000000, -0.0005652200000000, -0.0001589400000000 ] - [ -0.0017991700000000, 0.0002913500000000, -0.0008281400000000 ] - [ -0.0040956000000000, 0.0000416600000000, 0.0006332500000000 ] - [ -0.0017166700000000, 0.0002367400000000, -0.0008464300000000 ] - [ -0.0012535500000000, -0.0003846100000000, 0.0001583300000000 ] - [ 0.0006127200000000, 0.0003749500000000, -0.0003996100000000 ] - [ -0.0001820800000000, 0.0001835000000000, 0.0003955100000000 ] - [ 0.0001761700000000, 0.0002901900000000, -0.0003141100000000 ] - [ 0.0021319200000000, -0.0003475000000000, 0.0009268600000000 ] - [ 0.0056485200000000, 0.0030347200000000, 0.0007170800000000 ] - [ 0.0020433800000000, -0.0001982000000000, 0.0007984700000000 ] - [ 0.0017044700000000, -0.0005655300000000, 0.0010494800000000 ] - [ 0.0037784200000000, -0.0023657800000000, 0.0004243300000000 ] - [ 0.0005748200000000, 0.0001466600000000, 0.0002534000000000 ] - [ 0.0000692400000000, -0.0001015400000000, -0.0002076500000000 ] - [ 0.0000485000000000, -0.0001513200000000, -0.0001318600000000 ] - [ -0.0007387700000000, 0.0001723900000000, -0.0016968500000000 ] - [ -0.0022888800000000, -0.0002108600000000, -0.0007071900000000 ] - [ -0.0018218300000000, -0.0004036700000000, -0.0009684900000000 ] - [ -0.0019946500000000, -0.0002691200000000, -0.0006931600000000 ] - [ -0.0007458000000000, -0.0006369400000000, -0.0047367600000000 ] - [ -0.0000877500000000, 0.0000450800000000, -0.0005918900000000 ] - [ 0.0000080600000000, 0.0001365400000000, -0.0002889700000000 ] - [ 0.0000771200000000, 0.0002510000000000, -0.0002571500000000 ] - [ 0.0017285200000000, 0.0001972900000000, 0.0005836700000000 ] - [ 0.0017978900000000, 0.0002803200000000, -0.0041891000000000 ] - [ 0.0018686900000000, 0.0002445500000000, 0.0007420300000000 ] - [ 0.0019795100000000, 0.0002482600000000, 0.0006221100000000 ]- atom: 53 displacement: [ 0.0099999997480003, 0.0000000000000000, 0.0000022449931169 ] forces: - [ 0.0048242400000000, -0.0019331200000000, -0.0029677200000000 ] - [ 0.0009912500000000, -0.0009105500000000, -0.0005625400000000 ] - [ 0.0020399300000000, -0.0010114500000000, -0.0000913500000000 ] - [ 0.0013292100000000, -0.0008980100000000, -0.0003362800000000 ] - [ -0.0012095900000000, 0.0011548800000000, 0.0005380400000000 ] - [ -0.0020166600000000, 0.0005560800000000, -0.0003449900000000 ] - [ -0.0014475100000000, 0.0007085200000000, 0.0006545000000000 ] - [ -0.0019176700000000, 0.0008738700000000, -0.0000861500000000 ] - [ 0.0029768700000000, 0.0009488700000000, 0.0009147800000000 ] - [ 0.0007988300000000, 0.0009042600000000, -0.0006080800000000 ] - [ 0.0018862900000000, 0.0006265600000000, 0.0000320300000000 ] - [ 0.0013499100000000, 0.0008581500000000, -0.0003699300000000 ] - [ -0.0008451500000000, -0.0005849800000000, 0.0006295000000000 ] - [ -0.0020661000000000, -0.0009739700000000, 0.0000213600000000 ] - [ 0.0079248200000000, 0.0061854800000000, -0.0004340200000000 ] - [ -0.0024959900000000, -0.0006171500000000, 0.0000700400000000 ] - [ -0.0035262700000000, -0.0039572500000000, 0.0020134900000000 ] - [ -0.0034017400000000, -0.0027670700000000, 0.0006830200000000 ] - [ -0.0029310300000000, -0.0027275500000000, 0.0016542600000000 ] - [ -0.0030792800000000, -0.0032280800000000, 0.0009741800000000 ] - [ -0.0022214300000000, 0.0018325500000000, -0.0019405900000000 ] - [ -0.0023244900000000, 0.0019193600000000, -0.0023789400000000 ] - [ -0.0021921900000000, 0.0018277000000000, -0.0015674400000000 ] - [ -0.0024635600000000, 0.0016487500000000, -0.0026598000000000 ] - [ 0.0037516900000000, 0.0016916600000000, 0.0022185700000000 ] - [ 0.0017716000000000, 0.0019480100000000, 0.0023660100000000 ] - [ 0.0028047500000000, 0.0016937300000000, 0.0020495600000000 ] - [ 0.0020104200000000, 0.0018508200000000, 0.0022004100000000 ] - [ -0.0028925100000000, 0.0025330800000000, 0.0007567600000000 ] - [ -0.0028463500000000, 0.0031313000000000, 0.0011973800000000 ] - [ -0.0020455700000000, 0.0038899000000000, 0.0007772300000000 ] - [ -0.0031976400000000, 0.0028158400000000, 0.0010836100000000 ] - [ 0.0013970800000000, 0.0036486800000000, -0.0017768000000000 ] - [ 0.0010669300000000, 0.0031658600000000, -0.0021609000000000 ] - [ 0.0026917300000000, 0.0027565300000000, -0.0011387000000000 ] - [ 0.0027125200000000, 0.0030061300000000, -0.0013302500000000 ] - [ 0.0028015400000000, -0.0029365900000000, -0.0013461600000000 ] - [ 0.0031391500000000, -0.0029071200000000, -0.0014695500000000 ] - [ 0.0028109600000000, -0.0030360600000000, -0.0012188700000000 ] - [ 0.0027624700000000, -0.0030751100000000, -0.0013444500000000 ] - [ 0.0015111300000000, -0.0025717100000000, 0.0032630600000000 ] - [ 0.0018222400000000, -0.0015455900000000, 0.0014916500000000 ] - [ 0.0022574600000000, -0.0017946000000000, 0.0022933200000000 ] - [ 0.0020738100000000, -0.0019640200000000, 0.0020034500000000 ] - [ -0.0014672400000000, -0.0001721700000000, -0.0024646300000000 ] - [ -0.0027233600000000, -0.0015809200000000, -0.0020922700000000 ] - [ -0.0017574800000000, -0.0013477700000000, -0.0022189500000000 ] - [ -0.0025246700000000, -0.0020068200000000, -0.0021928100000000 ] - [ -0.0032423700000000, 0.0012717000000000, 0.0009629300000000 ] - [ -0.0027958000000000, 0.0013544800000000, 0.0015554300000000 ] - [ -0.0029774400000000, 0.0014854700000000, 0.0012279600000000 ] - [ -0.0029157900000000, 0.0016052000000000, 0.0012581400000000 ] - [ -0.0265065600000000, -0.0110086100000000, 0.0075443400000000 ] - [ 0.0001913100000000, -0.0000888300000000, 0.0020249100000000 ] - [ -0.0003626600000000, -0.0000571800000000, 0.0018626400000000 ] - [ 0.0000150200000000, -0.0000663700000000, 0.0020016700000000 ] - [ 0.0033308100000000, -0.0019026100000000, -0.0013472900000000 ] - [ 0.0040026900000000, -0.0004632000000000, 0.0010734600000000 ] - [ 0.0029546000000000, -0.0014421000000000, -0.0012454200000000 ] - [ 0.0028702500000000, -0.0015291500000000, -0.0011929700000000 ] - [ 0.0043570600000000, 0.0018206900000000, 0.0003418600000000 ] - [ 0.0033328100000000, 0.0013525900000000, -0.0015264400000000 ] - [ 0.0028802000000000, 0.0015237000000000, -0.0011738800000000 ] - [ 0.0029886500000000, 0.0016092200000000, -0.0012866400000000 ] - [ -0.0025175100000000, -0.0009407000000000, 0.0012663700000000 ] - [ -0.0028140400000000, -0.0016718000000000, 0.0011248400000000 ] - [ -0.0002970400000000, -0.0036999000000000, 0.0011258500000000 ] - [ -0.0022898700000000, -0.0012551200000000, 0.0014499500000000 ] - [ 0.0000619300000000, -0.0005261400000000, -0.0021417000000000 ] - [ 0.0003789400000000, -0.0000340200000000, -0.0017712900000000 ] - [ 0.0000635500000000, 0.0003891900000000, -0.0026503600000000 ] - [ 0.0003792600000000, -0.0002184300000000, -0.0017094800000000 ] - [ -0.0002372500000000, 0.0000500700000000, -0.0022513500000000 ] - [ 0.0003318000000000, 0.0001855200000000, -0.0018638100000000 ] - [ -0.0007590800000000, -0.0003559100000000, -0.0021218600000000 ] - [ 0.0003890600000000, 0.0001531900000000, -0.0018753800000000 ] - [ -0.0001826800000000, 0.0001759300000000, 0.0008841000000000 ] - [ 0.0001626800000000, 0.0000429800000000, 0.0022960200000000 ] - [ -0.0002619300000000, 0.0002431900000000, 0.0017912900000000 ] - [ -0.0000365000000000, 0.0001304000000000, 0.0020752400000000 ] - [ -0.0019109100000000, 0.0004096700000000, 0.0004973800000000 ] - [ 0.0002150300000000, -0.0002401900000000, 0.0004339500000000 ] - [ -0.0002415400000000, -0.0001260300000000, 0.0001389000000000 ] - [ 0.0001041700000000, -0.0001635300000000, 0.0003073300000000 ] - [ -0.0027288500000000, 0.0004408800000000, -0.0012352800000000 ] - [ -0.0016873200000000, 0.0002058800000000, -0.0005210300000000 ] - [ -0.0021151500000000, 0.0004205200000000, -0.0006526200000000 ] - [ -0.0018454500000000, 0.0002167400000000, -0.0007019100000000 ] - [ 0.0061293500000000, 0.0007516700000000, -0.0033022800000000 ] - [ 0.0004773800000000, 0.0000850500000000, 0.0006527200000000 ] - [ -0.0001869100000000, 0.0002742800000000, 0.0001035900000000 ] - [ 0.0001410000000000, 0.0002374100000000, 0.0003776300000000 ] - [ 0.0018883200000000, -0.0003060900000000, 0.0006484900000000 ] - [ 0.0020755600000000, -0.0000985100000000, 0.0009242700000000 ] - [ 0.0024026800000000, 0.0002048600000000, 0.0003534600000000 ] - [ 0.0019585900000000, -0.0004687500000000, 0.0012038000000000 ] - [ -0.0001386900000000, 0.0001853500000000, -0.0008246200000000 ] - [ 0.0004021000000000, -0.0002776900000000, 0.0001216300000000 ] - [ 0.0000835500000000, -0.0006075100000000, -0.0008763200000000 ] - [ 0.0004311100000000, -0.0000424400000000, 0.0001135800000000 ] - [ 0.0031288500000000, 0.0012959700000000, -0.0028174400000000 ] - [ -0.0011982500000000, -0.0004790300000000, -0.0005043700000000 ] - [ -0.0020290000000000, -0.0003974000000000, -0.0008395100000000 ] - [ -0.0017245600000000, -0.0001124700000000, -0.0007080700000000 ] - [ -0.0018561700000000, 0.0014926500000000, 0.0012215700000000 ] - [ 0.0003696600000000, 0.0001056800000000, -0.0001033600000000 ] - [ -0.0014103200000000, 0.0001754300000000, -0.0006676000000000 ] - [ 0.0004112500000000, 0.0002022900000000, -0.0000906000000000 ] - [ 0.0033258000000000, -0.0012634700000000, 0.0010327000000000 ] - [ 0.0029977800000000, 0.0004191300000000, 0.0007917700000000 ] - [ 0.0018603900000000, 0.0016649400000000, 0.0017372300000000 ] - [ 0.0022631100000000, 0.0000323700000000, 0.0006918200000000 ]- atom: 53 displacement: [ -0.0099999997480003, 0.0000000000000000, -0.0000022449931169 ] forces: - [ -0.0015807000000000, 0.0002416800000000, 0.0024742700000000 ] - [ 0.0022454000000000, -0.0007521100000000, 0.0001364700000000 ] - [ 0.0011992900000000, -0.0006468300000000, -0.0003365900000000 ] - [ 0.0019097900000000, -0.0007666500000000, -0.0000889100000000 ] - [ -0.0020301800000000, 0.0005040300000000, -0.0001096800000000 ] - [ -0.0012203200000000, 0.0011014300000000, 0.0007740000000000 ] - [ -0.0017917700000000, 0.0009536400000000, -0.0002235100000000 ] - [ -0.0013227300000000, 0.0007811800000000, 0.0005144300000000 ] - [ 0.0001981000000000, 0.0007217800000000, -0.0012580200000000 ] - [ 0.0024379400000000, 0.0007596000000000, 0.0001816400000000 ] - [ 0.0013534300000000, 0.0010276900000000, -0.0004585900000000 ] - [ 0.0018847900000000, 0.0008057200000000, -0.0000592000000000 ] - [ -0.0023916500000000, -0.0010819800000000, -0.0002015300000000 ] - [ -0.0011734600000000, -0.0006823100000000, 0.0004070100000000 ] - [ -0.0109222800000000, -0.0075136800000000, 0.0008493400000000 ] - [ -0.0007389900000000, -0.0010412400000000, 0.0003602300000000 ] - [ -0.0020515200000000, -0.0020389100000000, 0.0005034500000000 ] - [ -0.0021901800000000, -0.0032289200000000, 0.0018257000000000 ] - [ -0.0026520600000000, -0.0032786000000000, 0.0008625400000000 ] - [ -0.0025107700000000, -0.0027733500000000, 0.0015401800000000 ] - [ -0.0022420400000000, 0.0018228400000000, -0.0023949000000000 ] - [ -0.0021554500000000, 0.0017258900000000, -0.0019436100000000 ] - [ -0.0022698600000000, 0.0018288400000000, -0.0027671100000000 ] - [ -0.0020068600000000, 0.0020026000000000, -0.0016710100000000 ] - [ 0.0007192200000000, 0.0019314600000000, 0.0021520100000000 ] - [ 0.0026991100000000, 0.0017054900000000, 0.0019630900000000 ] - [ 0.0016669900000000, 0.0019590700000000, 0.0022819100000000 ] - [ 0.0024580200000000, 0.0018032100000000, 0.0021314100000000 ] - [ -0.0026949800000000, 0.0034679700000000, 0.0017561400000000 ] - [ -0.0027415300000000, 0.0028660200000000, 0.0013136900000000 ] - [ -0.0035465500000000, 0.0021190700000000, 0.0017331900000000 ] - [ -0.0023934900000000, 0.0031839500000000, 0.0014296200000000 ] - [ 0.0041942900000000, 0.0023512500000000, -0.0007360400000000 ] - [ 0.0045270800000000, 0.0028339200000000, -0.0003454200000000 ] - [ 0.0028908100000000, 0.0032446100000000, -0.0013797600000000 ] - [ 0.0028738700000000, 0.0029936200000000, -0.0011833600000000 ] - [ 0.0027889700000000, -0.0030578000000000, -0.0011601700000000 ] - [ 0.0024459300000000, -0.0030942900000000, -0.0010473300000000 ] - [ 0.0027803800000000, -0.0029663200000000, -0.0012943900000000 ] - [ 0.0028253300000000, -0.0029269400000000, -0.0011720700000000 ] - [ 0.0029589000000000, -0.0010846300000000, 0.0010646200000000 ] - [ 0.0026475000000000, -0.0021064800000000, 0.0028413800000000 ] - [ 0.0022111500000000, -0.0018595300000000, 0.0020381900000000 ] - [ 0.0023929700000000, -0.0016902800000000, 0.0023282800000000 ] - [ -0.0029931400000000, -0.0035265400000000, -0.0018626900000000 ] - [ -0.0017511400000000, -0.0020673300000000, -0.0022341000000000 ] - [ -0.0027169000000000, -0.0023037000000000, -0.0021099100000000 ] - [ -0.0019428900000000, -0.0016481200000000, -0.0021395100000000 ] - [ -0.0025789800000000, 0.0017637100000000, 0.0014736900000000 ] - [ -0.0030259500000000, 0.0016858300000000, 0.0008765500000000 ] - [ -0.0028452100000000, 0.0015496500000000, 0.0012095500000000 ] - [ -0.0029048400000000, 0.0014326000000000, 0.0011761200000000 ] - [ 0.0260196800000000, 0.0105225300000000, -0.0036574000000000 ] - [ -0.0004870200000000, -0.0001525800000000, 0.0018702400000000 ] - [ 0.0000622700000000, -0.0001830100000000, 0.0020328300000000 ] - [ -0.0003128600000000, -0.0001723300000000, 0.0018960900000000 ] - [ 0.0024928700000000, -0.0011358700000000, -0.0010866300000000 ] - [ 0.0018109300000000, -0.0025877600000000, -0.0035332000000000 ] - [ 0.0028657500000000, -0.0015941300000000, -0.0011895100000000 ] - [ 0.0029502200000000, -0.0015079200000000, -0.0012399600000000 ] - [ 0.0014803100000000, 0.0012212100000000, -0.0027578900000000 ] - [ 0.0024852700000000, 0.0016846800000000, -0.0009070900000000 ] - [ 0.0029431500000000, 0.0015126100000000, -0.0012585100000000 ] - [ 0.0028327900000000, 0.0014286600000000, -0.0011486400000000 ] - [ -0.0033016300000000, -0.0020909600000000, 0.0011653300000000 ] - [ -0.0030051200000000, -0.0013653800000000, 0.0013103400000000 ] - [ -0.0055729500000000, 0.0007068600000000, 0.0013098000000000 ] - [ -0.0035314300000000, -0.0017832600000000, 0.0009851300000000 ] - [ 0.0002338100000000, 0.0002890900000000, -0.0017547900000000 ] - [ -0.0000819900000000, -0.0002067500000000, -0.0021243300000000 ] - [ 0.0002349900000000, -0.0006298000000000, -0.0012484000000000 ] - [ -0.0000814700000000, -0.0000216000000000, -0.0021857200000000 ] - [ 0.0005379300000000, 0.0001912500000000, -0.0016465800000000 ] - [ -0.0000385900000000, 0.0000545800000000, -0.0020302000000000 ] - [ 0.0010611000000000, 0.0005792200000000, -0.0017915800000000 ] - [ -0.0000917500000000, 0.0000859500000000, -0.0020194500000000 ] - [ -0.0001184500000000, 0.0000610600000000, 0.0030162600000000 ] - [ -0.0004588200000000, 0.0001951800000000, 0.0016012200000000 ] - [ -0.0000379300000000, -0.0000016900000000, 0.0021062000000000 ] - [ -0.0002586600000000, 0.0001110000000000, 0.0018194900000000 ] - [ 0.0017994700000000, -0.0007733000000000, -0.0000671100000000 ] - [ -0.0003256900000000, -0.0001195700000000, 0.0000185000000000 ] - [ 0.0001368400000000, -0.0002327200000000, 0.0003100800000000 ] - [ -0.0002133500000000, -0.0001952600000000, 0.0001444900000000 ] - [ -0.0011417400000000, 0.0000636200000000, -0.0002457200000000 ] - [ -0.0021801800000000, 0.0003053400000000, -0.0009792000000000 ] - [ -0.0017552600000000, 0.0000933300000000, -0.0008365100000000 ] - [ -0.0020215700000000, 0.0002969400000000, -0.0008115100000000 ] - [ -0.0061639800000000, -0.0003792300000000, 0.0036917000000000 ] - [ -0.0005901200000000, 0.0002763600000000, -0.0002061500000000 ] - [ 0.0000860400000000, 0.0000877800000000, 0.0003434200000000 ] - [ -0.0002453200000000, 0.0001236400000000, 0.0000714700000000 ] - [ 0.0019773300000000, -0.0002054700000000, 0.0008503800000000 ] - [ 0.0017895300000000, -0.0004101700000000, 0.0005650700000000 ] - [ 0.0014697100000000, -0.0007153400000000, 0.0011470200000000 ] - [ 0.0019104100000000, -0.0000393200000000, 0.0002899900000000 ] - [ 0.0002318400000000, -0.0005471700000000, 0.0003792400000000 ] - [ -0.0002657800000000, -0.0000855400000000, -0.0005698000000000 ] - [ 0.0000113600000000, 0.0002521500000000, 0.0004284500000000 ] - [ -0.0003135700000000, -0.0003183100000000, -0.0005602800000000 ] - [ -0.0070509200000000, -0.0018432000000000, 0.0013545700000000 ] - [ -0.0026656800000000, -0.0000334900000000, -0.0010028000000000 ] - [ -0.0018348700000000, -0.0001119600000000, -0.0006589100000000 ] - [ -0.0021433100000000, -0.0003989300000000, -0.0007748000000000 ] - [ 0.0019613400000000, -0.0011245500000000, -0.0016724200000000 ] - [ -0.0002444700000000, 0.0002556800000000, -0.0003453500000000 ] - [ 0.0015092900000000, 0.0001708000000000, 0.0002191900000000 ] - [ -0.0002999700000000, 0.0001580200000000, -0.0003579200000000 ] - [ 0.0005393200000000, 0.0017783300000000, 0.0004729400000000 ] - [ 0.0008628500000000, 0.0000896400000000, 0.0006910800000000 ] - [ 0.0020077800000000, -0.0011421600000000, -0.0002295400000000 ] - [ 0.0016074000000000, 0.0004814200000000, 0.0007861400000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001899900000000, 0.0044300500000000, 0.0046180500000000 ] - [ 0.0015738800000000, -0.0005188300000000, -0.0001884700000000 ] - [ 0.0015187300000000, -0.0021652900000000, 0.0002856100000000 ] - [ 0.0015435200000000, -0.0011704000000000, -0.0002755200000000 ] - [ -0.0016519600000000, 0.0006681700000000, 0.0006091900000000 ] - [ -0.0018481300000000, 0.0009199500000000, -0.0001053000000000 ] - [ -0.0014463500000000, 0.0003673100000000, -0.0004272400000000 ] - [ -0.0014184600000000, 0.0004730400000000, 0.0005051800000000 ] - [ 0.0029390900000000, 0.0035125600000000, -0.0014165700000000 ] - [ 0.0013943300000000, 0.0013050500000000, -0.0002527900000000 ] - [ 0.0017190500000000, -0.0001653600000000, -0.0000699400000000 ] - [ 0.0015991500000000, 0.0004051200000000, -0.0002894100000000 ] - [ -0.0008681000000000, -0.0022282200000000, 0.0005548100000000 ] - [ -0.0019468500000000, -0.0011523400000000, 0.0000967400000000 ] - [ 0.0046574900000000, 0.0064098700000000, -0.0002269300000000 ] - [ -0.0012037900000000, -0.0005180300000000, 0.0002717500000000 ] - [ -0.0035110900000000, -0.0037053900000000, 0.0017525400000000 ] - [ -0.0020389100000000, -0.0030085700000000, 0.0017405400000000 ] - [ -0.0024284600000000, -0.0031923700000000, 0.0011304400000000 ] - [ -0.0033862300000000, -0.0029835900000000, 0.0008846600000000 ] - [ -0.0022201900000000, 0.0014418300000000, -0.0022053000000000 ] - [ -0.0023324200000000, 0.0014525500000000, -0.0020787400000000 ] - [ -0.0023140000000000, 0.0021416300000000, -0.0019754100000000 ] - [ -0.0021693000000000, 0.0020865600000000, -0.0024056000000000 ] - [ 0.0010119000000000, 0.0036046000000000, 0.0015669600000000 ] - [ 0.0019046000000000, 0.0023226600000000, 0.0023430900000000 ] - [ 0.0022969300000000, 0.0006698500000000, 0.0020065300000000 ] - [ 0.0023558800000000, 0.0014894900000000, 0.0021200300000000 ] - [ -0.0038136900000000, 0.0019301500000000, -0.0002554500000000 ] - [ -0.0028278700000000, 0.0028506000000000, 0.0013010900000000 ] - [ -0.0018773000000000, 0.0022725600000000, 0.0035130000000000 ] - [ -0.0028981400000000, 0.0031064100000000, 0.0012824400000000 ] - [ 0.0030492300000000, 0.0040716700000000, -0.0017384400000000 ] - [ 0.0016437900000000, 0.0041273200000000, -0.0023122700000000 ] - [ 0.0025840300000000, 0.0023876700000000, -0.0010707000000000 ] - [ 0.0031109800000000, 0.0023710900000000, -0.0010375400000000 ] - [ 0.0032301000000000, -0.0018863500000000, -0.0009786900000000 ] - [ 0.0032177100000000, -0.0022979900000000, -0.0011184300000000 ] - [ 0.0026478300000000, -0.0034853300000000, -0.0014641300000000 ] - [ 0.0025908700000000, -0.0034836000000000, -0.0013985200000000 ] - [ 0.0020610100000000, -0.0014591900000000, 0.0024731800000000 ] - [ 0.0027194600000000, -0.0008628100000000, 0.0020808000000000 ] - [ 0.0022184500000000, -0.0022942900000000, 0.0021895000000000 ] - [ 0.0019795500000000, -0.0024630500000000, 0.0021337700000000 ] - [ 0.0002146900000000, 0.0049991200000000, -0.0022921400000000 ] - [ -0.0022281900000000, -0.0017674100000000, -0.0022035900000000 ] - [ -0.0009078800000000, -0.0036305500000000, -0.0028310800000000 ] - [ -0.0023762300000000, -0.0019824400000000, -0.0021375500000000 ] - [ -0.0027542400000000, 0.0014790300000000, 0.0016937700000000 ] - [ -0.0030371100000000, 0.0016985200000000, 0.0005850700000000 ] - [ -0.0028969500000000, 0.0018028500000000, 0.0008435400000000 ] - [ -0.0027445800000000, 0.0016102000000000, 0.0015269200000000 ] - [ -0.0110157700000000, -0.0318361200000000, -0.0034649200000000 ] - [ -0.0001157500000000, -0.0003922600000000, 0.0019782600000000 ] - [ -0.0000870400000000, 0.0008322300000000, 0.0018193800000000 ] - [ -0.0000961400000000, 0.0001152800000000, 0.0019350200000000 ] - [ 0.0030212200000000, -0.0017289400000000, -0.0014019100000000 ] - [ 0.0040496700000000, -0.0017883100000000, 0.0004329300000000 ] - [ 0.0029605900000000, -0.0012991700000000, -0.0011570200000000 ] - [ 0.0026271900000000, -0.0008604200000000, -0.0015085000000000 ] - [ 0.0033366300000000, 0.0006307100000000, -0.0004720500000000 ] - [ 0.0028519200000000, 0.0009484700000000, -0.0014488800000000 ] - [ 0.0030039200000000, 0.0020926700000000, -0.0012398800000000 ] - [ 0.0030115300000000, 0.0018849300000000, -0.0012039100000000 ] - [ -0.0020086600000000, -0.0002688800000000, 0.0012042200000000 ] - [ -0.0030740300000000, -0.0012354000000000, 0.0013377500000000 ] - [ -0.0054274100000000, -0.0009550700000000, 0.0014044700000000 ] - [ -0.0021807500000000, -0.0017369000000000, 0.0012559000000000 ] - [ -0.0003595500000000, 0.0001365700000000, -0.0017622300000000 ] - [ 0.0002465800000000, -0.0000820000000000, -0.0018902400000000 ] - [ 0.0005586800000000, 0.0001322600000000, -0.0027893200000000 ] - [ 0.0000623600000000, -0.0000835300000000, -0.0019916500000000 ] - [ 0.0000797300000000, 0.0003614900000000, -0.0022239900000000 ] - [ 0.0002118000000000, 0.0002345700000000, -0.0019022900000000 ] - [ -0.0003204200000000, 0.0038069300000000, 0.0021686500000000 ] - [ 0.0001819000000000, 0.0000701400000000, -0.0019682800000000 ] - [ -0.0002049700000000, -0.0005288400000000, 0.0020817100000000 ] - [ -0.0000725300000000, -0.0001961500000000, 0.0019984600000000 ] - [ -0.0002717200000000, 0.0005858200000000, 0.0019155000000000 ] - [ -0.0001573000000000, 0.0003910800000000, 0.0019961300000000 ] - [ 0.0009296600000000, -0.0017642300000000, -0.0023299900000000 ] - [ -0.0000685000000000, -0.0005656400000000, 0.0001699600000000 ] - [ -0.0001543300000000, 0.0005443900000000, 0.0004918300000000 ] - [ -0.0000222500000000, 0.0001157300000000, 0.0002896300000000 ] - [ -0.0018917600000000, -0.0006556700000000, -0.0017989100000000 ] - [ -0.0020020800000000, -0.0000745800000000, -0.0006770300000000 ] - [ -0.0021404600000000, 0.0010946800000000, -0.0004323400000000 ] - [ -0.0018470200000000, 0.0005388200000000, -0.0007604000000000 ] - [ 0.0005582900000000, -0.0018207200000000, -0.0001394500000000 ] - [ -0.0000208600000000, -0.0003561400000000, 0.0004367900000000 ] - [ -0.0000290900000000, 0.0007472600000000, 0.0001465100000000 ] - [ 0.0000441500000000, 0.0005429300000000, 0.0002537100000000 ] - [ 0.0018663000000000, 0.0000539000000000, 0.0007250700000000 ] - [ 0.0022922700000000, 0.0001763600000000, 0.0009909100000000 ] - [ 0.0021385700000000, -0.0006812300000000, 0.0007319200000000 ] - [ 0.0011488700000000, -0.0007671800000000, 0.0001760500000000 ] - [ 0.0000401000000000, 0.0002559100000000, -0.0005566700000000 ] - [ 0.0000425700000000, -0.0000236600000000, -0.0003124300000000 ] - [ -0.0002792600000000, -0.0002939900000000, -0.0001074200000000 ] - [ 0.0001300000000000, -0.0002730900000000, -0.0001356500000000 ] - [ 0.0037205000000000, -0.0017664300000000, -0.0031695600000000 ] - [ -0.0022070100000000, -0.0006573200000000, -0.0006502200000000 ] - [ -0.0024992800000000, 0.0004416900000000, -0.0006335500000000 ] - [ -0.0016807400000000, -0.0000006800000000, -0.0007197400000000 ] - [ -0.0011963900000000, 0.0050012600000000, 0.0031634800000000 ] - [ 0.0001498200000000, 0.0001837600000000, -0.0002132300000000 ] - [ -0.0007467900000000, 0.0043789700000000, -0.0010961300000000 ] - [ 0.0000779200000000, 0.0002132900000000, -0.0002544300000000 ] - [ -0.0005875500000000, 0.0015546500000000, 0.0005200300000000 ] - [ 0.0028403700000000, 0.0001789100000000, 0.0008796100000000 ] - [ 0.0025058400000000, 0.0019448100000000, 0.0018456600000000 ] - [ 0.0016306500000000, 0.0005160600000000, 0.0007092200000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0034954500000000, -0.0061318100000000, -0.0051905800000000 ] - [ 0.0016638900000000, -0.0011474900000000, -0.0002374400000000 ] - [ 0.0017170400000000, 0.0005046600000000, -0.0007100800000000 ] - [ 0.0016960000000000, -0.0004941100000000, -0.0001501200000000 ] - [ -0.0015883800000000, 0.0009858000000000, -0.0001807800000000 ] - [ -0.0013885400000000, 0.0007327700000000, 0.0005342500000000 ] - [ -0.0017909000000000, 0.0012982000000000, 0.0008540300000000 ] - [ -0.0018193800000000, 0.0011830700000000, -0.0000738400000000 ] - [ 0.0002768700000000, -0.0018489200000000, 0.0010161900000000 ] - [ 0.0018468800000000, 0.0003589500000000, -0.0001737800000000 ] - [ 0.0015215300000000, 0.0018198100000000, -0.0003588200000000 ] - [ 0.0016349200000000, 0.0012589000000000, -0.0001398700000000 ] - [ -0.0023778200000000, 0.0005647100000000, -0.0001331400000000 ] - [ -0.0012901800000000, -0.0005059900000000, 0.0003326800000000 ] - [ -0.0075426400000000, -0.0077725700000000, 0.0006444200000000 ] - [ -0.0020342000000000, -0.0011395400000000, 0.0001597700000000 ] - [ -0.0020692400000000, -0.0022958500000000, 0.0007642800000000 ] - [ -0.0035547300000000, -0.0029898500000000, 0.0007651700000000 ] - [ -0.0031559300000000, -0.0028081400000000, 0.0013874700000000 ] - [ -0.0022063100000000, -0.0030138300000000, 0.0016271000000000 ] - [ -0.0022480400000000, 0.0022110000000000, -0.0021263600000000 ] - [ -0.0021482000000000, 0.0021916200000000, -0.0022436700000000 ] - [ -0.0021549300000000, 0.0015155200000000, -0.0023551200000000 ] - [ -0.0023003200000000, 0.0015680900000000, -0.0019227000000000 ] - [ 0.0035109300000000, -0.0000067700000000, 0.0028439900000000 ] - [ 0.0025664000000000, 0.0013291500000000, 0.0019870900000000 ] - [ 0.0021727100000000, 0.0029813700000000, 0.0023236100000000 ] - [ 0.0021118300000000, 0.0021665100000000, 0.0022137600000000 ] - [ -0.0017563100000000, 0.0040744000000000, 0.0027841600000000 ] - [ -0.0027600800000000, 0.0031448000000000, 0.0012092700000000 ] - [ -0.0037104800000000, 0.0037426600000000, -0.0010023300000000 ] - [ -0.0026888800000000, 0.0028960900000000, 0.0012339000000000 ] - [ 0.0025456800000000, 0.0019230900000000, -0.0007709400000000 ] - [ 0.0039427500000000, 0.0018682000000000, -0.0001906200000000 ] - [ 0.0029961800000000, 0.0036146900000000, -0.0014484900000000 ] - [ 0.0024782200000000, 0.0036325700000000, -0.0014762400000000 ] - [ 0.0023607000000000, -0.0041090900000000, -0.0015282300000000 ] - [ 0.0023705800000000, -0.0037017000000000, -0.0013976300000000 ] - [ 0.0029443000000000, -0.0025168400000000, -0.0010501500000000 ] - [ 0.0030002400000000, -0.0025165000000000, -0.0011146900000000 ] - [ 0.0024112800000000, -0.0021837500000000, 0.0018532300000000 ] - [ 0.0017500200000000, -0.0027868000000000, 0.0022467200000000 ] - [ 0.0022484800000000, -0.0013595800000000, 0.0021431600000000 ] - [ 0.0024914200000000, -0.0011900500000000, 0.0021983900000000 ] - [ -0.0048460300000000, -0.0089534700000000, -0.0020053500000000 ] - [ -0.0022455700000000, -0.0018831200000000, -0.0021224700000000 ] - [ -0.0035503200000000, -0.0000245900000000, -0.0015074400000000 ] - [ -0.0020917500000000, -0.0016709600000000, -0.0021940800000000 ] - [ -0.0030669500000000, 0.0015598000000000, 0.0007403400000000 ] - [ -0.0027857100000000, 0.0013426500000000, 0.0018491800000000 ] - [ -0.0029245300000000, 0.0012311000000000, 0.0015912700000000 ] - [ -0.0030750900000000, 0.0014259100000000, 0.0009091700000000 ] - [ 0.0105140700000000, 0.0316069600000000, 0.0073513100000000 ] - [ -0.0001800800000000, 0.0001511600000000, 0.0019165000000000 ] - [ -0.0002132600000000, -0.0010736000000000, 0.0020793100000000 ] - [ -0.0002024100000000, -0.0003543500000000, 0.0019628400000000 ] - [ 0.0027976400000000, -0.0013035600000000, -0.0010308100000000 ] - [ 0.0017696500000000, -0.0012386900000000, -0.0028724100000000 ] - [ 0.0028604700000000, -0.0017380600000000, -0.0012770400000000 ] - [ 0.0031912300000000, -0.0021762000000000, -0.0009258900000000 ] - [ 0.0024717100000000, 0.0023990100000000, -0.0019683500000000 ] - [ 0.0029694500000000, 0.0020908800000000, -0.0009842000000000 ] - [ 0.0028205400000000, 0.0009432600000000, -0.0011915200000000 ] - [ 0.0028093000000000, 0.0011532000000000, -0.0012312100000000 ] - [ -0.0038165200000000, -0.0027686800000000, 0.0012291600000000 ] - [ -0.0027430300000000, -0.0018014400000000, 0.0010970000000000 ] - [ -0.0004112600000000, -0.0020803400000000, 0.0010316200000000 ] - [ -0.0036354100000000, -0.0013051500000000, 0.0011770900000000 ] - [ 0.0006596600000000, -0.0003722200000000, -0.0021363400000000 ] - [ 0.0000498800000000, -0.0001563700000000, -0.0020052400000000 ] - [ -0.0002559200000000, -0.0003765100000000, -0.0011126200000000 ] - [ 0.0002358100000000, -0.0001579300000000, -0.0019026100000000 ] - [ 0.0002214300000000, -0.0001155500000000, -0.0016723200000000 ] - [ 0.0000813700000000, 0.0000069000000000, -0.0019919000000000 ] - [ 0.0006165400000000, -0.0035281900000000, -0.0060044700000000 ] - [ 0.0001151700000000, 0.0001682400000000, -0.0019267300000000 ] - [ -0.0000900700000000, 0.0007737100000000, 0.0018143300000000 ] - [ -0.0002243900000000, 0.0004356500000000, 0.0018979500000000 ] - [ -0.0000272000000000, -0.0003450400000000, 0.0019812200000000 ] - [ -0.0001383000000000, -0.0001507100000000, 0.0018977900000000 ] - [ -0.0010593200000000, 0.0014176600000000, 0.0027700400000000 ] - [ -0.0000474900000000, 0.0002054200000000, 0.0002813400000000 ] - [ 0.0000454900000000, -0.0009027200000000, -0.0000411300000000 ] - [ -0.0000910200000000, -0.0004768400000000, 0.0001597100000000 ] - [ -0.0019782600000000, 0.0011602900000000, 0.0003099300000000 ] - [ -0.0018670800000000, 0.0005868400000000, -0.0008249000000000 ] - [ -0.0017267500000000, -0.0005836000000000, -0.0010651000000000 ] - [ -0.0020206600000000, -0.0000239500000000, -0.0007549200000000 ] - [ -0.0007140500000000, 0.0021732200000000, 0.0006036400000000 ] - [ -0.0000929900000000, 0.0007176800000000, 0.0000102700000000 ] - [ -0.0000680200000000, -0.0003863000000000, 0.0003010900000000 ] - [ -0.0001509200000000, -0.0001832100000000, 0.0001953900000000 ] - [ 0.0019994700000000, -0.0005637600000000, 0.0007729900000000 ] - [ 0.0015680200000000, -0.0006839900000000, 0.0004934900000000 ] - [ 0.0017233400000000, 0.0001622300000000, 0.0007719900000000 ] - [ 0.0027134900000000, 0.0002567900000000, 0.0013131300000000 ] - [ 0.0000589000000000, -0.0006134700000000, 0.0001087100000000 ] - [ 0.0000976800000000, -0.0003381500000000, -0.0001352100000000 ] - [ 0.0003819300000000, -0.0000711700000000, -0.0003443800000000 ] - [ -0.0000112700000000, -0.0000907500000000, -0.0003123600000000 ] - [ -0.0076598100000000, 0.0012952200000000, 0.0017160600000000 ] - [ -0.0016583300000000, 0.0001494300000000, -0.0008578800000000 ] - [ -0.0013682300000000, -0.0009523200000000, -0.0008616100000000 ] - [ -0.0021857600000000, -0.0005107800000000, -0.0007599600000000 ] - [ 0.0013283000000000, -0.0047219900000000, -0.0036809200000000 ] - [ -0.0000240100000000, 0.0001799300000000, -0.0002352500000000 ] - [ 0.0008452000000000, -0.0039656100000000, 0.0006383600000000 ] - [ 0.0000335200000000, 0.0001464200000000, -0.0001940600000000 ] - [ 0.0044699400000000, -0.0010430600000000, 0.0009855900000000 ] - [ 0.0010233600000000, 0.0003302200000000, 0.0006017700000000 ] - [ 0.0013644800000000, -0.0014237300000000, -0.0003398300000000 ] - [ 0.0022419500000000, -0.0000071500000000, 0.0007638800000000 ]- atom: 53 displacement: [ -0.0053278232563963, 0.0000000000000000, 0.0084625232258826 ] forces: - [ -0.0019524700000000, 0.0020932000000000, 0.0070446500000000 ] - [ 0.0016808700000000, -0.0007966800000000, -0.0003125500000000 ] - [ 0.0015808500000000, -0.0004180600000000, -0.0003133600000000 ] - [ 0.0016558300000000, -0.0008009100000000, -0.0002583100000000 ] - [ -0.0011779900000000, 0.0013730300000000, -0.0005331800000000 ] - [ -0.0019026500000000, 0.0006272000000000, 0.0000851100000000 ] - [ -0.0013315300000000, 0.0007228000000000, -0.0004918800000000 ] - [ -0.0018200200000000, 0.0010058500000000, 0.0000832900000000 ] - [ 0.0013549300000000, 0.0008241700000000, 0.0005441500000000 ] - [ 0.0015434600000000, 0.0008516500000000, -0.0000966000000000 ] - [ 0.0016862100000000, 0.0009984900000000, -0.0002656200000000 ] - [ 0.0015797500000000, 0.0009093200000000, -0.0001778200000000 ] - [ -0.0017219500000000, -0.0007550700000000, 0.0005983800000000 ] - [ -0.0014488200000000, -0.0007044200000000, 0.0002824500000000 ] - [ -0.0061771600000000, -0.0037446500000000, 0.0022533200000000 ] - [ -0.0012361600000000, -0.0009173200000000, 0.0002397900000000 ] - [ -0.0020651300000000, -0.0022714100000000, 0.0006172200000000 ] - [ -0.0031614800000000, -0.0030084800000000, 0.0011479300000000 ] - [ -0.0025764500000000, -0.0031925500000000, 0.0010726700000000 ] - [ -0.0027734800000000, -0.0030779300000000, 0.0014842400000000 ] - [ -0.0020027300000000, 0.0016570000000000, -0.0024679400000000 ] - [ -0.0023395900000000, 0.0019614700000000, -0.0021561000000000 ] - [ -0.0012523700000000, 0.0023984100000000, -0.0030918800000000 ] - [ -0.0024592900000000, 0.0017470700000000, -0.0020511800000000 ] - [ 0.0021176400000000, 0.0019361400000000, 0.0026649900000000 ] - [ 0.0026211500000000, 0.0016690900000000, 0.0016741300000000 ] - [ 0.0017010400000000, 0.0014924100000000, 0.0024454500000000 ] - [ 0.0023499300000000, 0.0018468700000000, 0.0020283100000000 ] - [ -0.0028704700000000, 0.0029116300000000, 0.0014690800000000 ] - [ -0.0026894600000000, 0.0029943800000000, 0.0011422200000000 ] - [ -0.0037355300000000, 0.0041503400000000, 0.0011938800000000 ] - [ -0.0025153800000000, 0.0030054800000000, 0.0012108500000000 ] - [ 0.0036059500000000, 0.0020363300000000, 0.0002351900000000 ] - [ 0.0039828600000000, 0.0027370300000000, -0.0001478100000000 ] - [ 0.0028545700000000, 0.0031346900000000, -0.0012128600000000 ] - [ 0.0028270700000000, 0.0030321200000000, -0.0011967100000000 ] - [ 0.0019945600000000, -0.0040875700000000, -0.0026308200000000 ] - [ 0.0019324100000000, -0.0031959400000000, -0.0018858300000000 ] - [ 0.0027863600000000, -0.0029880200000000, -0.0013754900000000 ] - [ 0.0027810400000000, -0.0029745900000000, -0.0013200900000000 ] - [ 0.0032846600000000, -0.0009673000000000, 0.0009054000000000 ] - [ 0.0017099200000000, -0.0018810800000000, 0.0027228500000000 ] - [ 0.0024304800000000, -0.0019267300000000, 0.0020692900000000 ] - [ 0.0021325800000000, -0.0017625800000000, 0.0023089700000000 ] - [ -0.0032691400000000, -0.0034452000000000, -0.0015469200000000 ] - [ -0.0020544700000000, -0.0019246900000000, -0.0022435800000000 ] - [ -0.0028153100000000, -0.0021097900000000, -0.0012956000000000 ] - [ -0.0020949800000000, -0.0016931400000000, -0.0022141700000000 ] - [ -0.0025045000000000, 0.0021486400000000, 0.0019706400000000 ] - [ -0.0027490200000000, 0.0012453500000000, 0.0017090700000000 ] - [ -0.0029271600000000, 0.0012969400000000, 0.0014565100000000 ] - [ -0.0028229700000000, 0.0015437600000000, 0.0013148700000000 ] - [ 0.0185293400000000, 0.0011153500000000, -0.0203830000000000 ] - [ -0.0002635800000000, -0.0001114200000000, 0.0019771600000000 ] - [ -0.0001088500000000, -0.0002642600000000, 0.0018164700000000 ] - [ -0.0001917700000000, -0.0001596300000000, 0.0019722500000000 ] - [ 0.0023604700000000, -0.0012414000000000, -0.0007163900000000 ] - [ 0.0041940700000000, -0.0008388500000000, -0.0010513200000000 ] - [ 0.0028453800000000, -0.0015420800000000, -0.0011280700000000 ] - [ 0.0030457100000000, -0.0017180900000000, -0.0012363200000000 ] - [ 0.0035255300000000, 0.0018348600000000, -0.0017441000000000 ] - [ 0.0023179600000000, 0.0016758400000000, -0.0008098200000000 ] - [ 0.0029615500000000, 0.0014112700000000, -0.0012871500000000 ] - [ 0.0028351300000000, 0.0014514400000000, -0.0011374400000000 ] - [ -0.0031597400000000, -0.0019337900000000, 0.0011264000000000 ] - [ -0.0028860800000000, -0.0015664400000000, 0.0011086500000000 ] - [ -0.0042896600000000, -0.0001911900000000, 0.0006335300000000 ] - [ -0.0032903400000000, -0.0017460800000000, 0.0008664300000000 ] - [ -0.0003958400000000, 0.0008027800000000, -0.0018885400000000 ] - [ 0.0002269400000000, -0.0001286700000000, -0.0020191300000000 ] - [ 0.0000310100000000, -0.0005505600000000, -0.0016168500000000 ] - [ 0.0001754900000000, -0.0001165500000000, -0.0020514000000000 ] - [ 0.0001006300000000, -0.0000755100000000, -0.0020058600000000 ] - [ 0.0001177800000000, 0.0001229900000000, -0.0018541700000000 ] - [ 0.0004986300000000, 0.0038447100000000, 0.0000204900000000 ] - [ 0.0000811200000000, 0.0000839900000000, -0.0018798900000000 ] - [ -0.0010334800000000, -0.0000243200000000, 0.0035490400000000 ] - [ -0.0000197800000000, 0.0001179800000000, 0.0019277300000000 ] - [ -0.0002234800000000, 0.0000834400000000, 0.0020743000000000 ] - [ -0.0000987000000000, 0.0000739200000000, 0.0019198800000000 ] - [ 0.0001418900000000, -0.0005646300000000, 0.0052193900000000 ] - [ 0.0000716500000000, -0.0000262400000000, 0.0005249500000000 ] - [ -0.0000294800000000, 0.0000108400000000, 0.0003629800000000 ] - [ -0.0000535000000000, -0.0002117700000000, 0.0002944500000000 ] - [ -0.0015833700000000, -0.0011078000000000, 0.0020552500000000 ] - [ -0.0018205800000000, 0.0004940900000000, -0.0006113400000000 ] - [ -0.0018863300000000, 0.0002081600000000, -0.0007315800000000 ] - [ -0.0019600500000000, 0.0001981700000000, -0.0007112200000000 ] - [ -0.0073265200000000, -0.0005149000000000, 0.0023858100000000 ] - [ -0.0001028200000000, 0.0002938600000000, -0.0001106200000000 ] - [ -0.0000796900000000, 0.0001288100000000, 0.0001652100000000 ] - [ -0.0000743200000000, 0.0001501500000000, 0.0001329600000000 ] - [ 0.0017686100000000, -0.0003518300000000, 0.0009312100000000 ] - [ 0.0020164300000000, -0.0001901900000000, 0.0006960700000000 ] - [ 0.0011966900000000, -0.0004912400000000, 0.0015198700000000 ] - [ 0.0026274100000000, -0.0002648700000000, 0.0007954300000000 ] - [ -0.0001114200000000, -0.0005002100000000, 0.0002581500000000 ] - [ 0.0001939000000000, -0.0001525900000000, -0.0002183700000000 ] - [ -0.0006347000000000, 0.0003406900000000, 0.0005182500000000 ] - [ 0.0001503500000000, -0.0001144000000000, -0.0002989000000000 ] - [ -0.0064360500000000, -0.0020016800000000, -0.0000252700000000 ] - [ -0.0020296200000000, 0.0000315700000000, -0.0010743300000000 ] - [ -0.0019285700000000, -0.0001804400000000, -0.0008113600000000 ] - [ -0.0019658600000000, -0.0003431300000000, -0.0007772000000000 ] - [ 0.0014355000000000, 0.0005583700000000, -0.0016879700000000 ] - [ -0.0000215600000000, 0.0002138400000000, -0.0001828000000000 ] - [ 0.0007491300000000, -0.0014299700000000, -0.0007951300000000 ] - [ -0.0000652700000000, 0.0002213700000000, -0.0001685100000000 ] - [ 0.0031970000000000, -0.0003936100000000, 0.0000486100000000 ] - [ 0.0010549600000000, 0.0001862600000000, 0.0007762000000000 ] - [ 0.0021091200000000, -0.0006870700000000, -0.0001533500000000 ] - [ 0.0017651700000000, 0.0003739100000000, 0.0008016900000000 ]- atom: 53 displacement: [ 0.0053278232563963, 0.0000000000000000, -0.0084625232258826 ] forces: - [ 0.0053697500000000, -0.0040260500000000, -0.0079201000000000 ] - [ 0.0015538900000000, -0.0008676700000000, -0.0001138000000000 ] - [ 0.0016574700000000, -0.0012381500000000, -0.0001166200000000 ] - [ 0.0015828100000000, -0.0008638200000000, -0.0001668600000000 ] - [ -0.0020640300000000, 0.0002930900000000, 0.0009618600000000 ] - [ -0.0013320600000000, 0.0010294000000000, 0.0003419000000000 ] - [ -0.0019078500000000, 0.0009377700000000, 0.0009195700000000 ] - [ -0.0014187300000000, 0.0006498000000000, 0.0003455800000000 ] - [ 0.0017006500000000, 0.0008722100000000, -0.0007538000000000 ] - [ 0.0016994400000000, 0.0008102100000000, -0.0003294000000000 ] - [ 0.0015543300000000, 0.0006561300000000, -0.0001594500000000 ] - [ 0.0016554800000000, 0.0007554000000000, -0.0002513600000000 ] - [ -0.0015138300000000, -0.0009123400000000, -0.0001728500000000 ] - [ -0.0017907400000000, -0.0009514600000000, 0.0001469000000000 ] - [ 0.0030006400000000, 0.0021722700000000, -0.0017992700000000 ] - [ -0.0020020600000000, -0.0007419600000000, 0.0001925600000000 ] - [ -0.0035163000000000, -0.0037276200000000, 0.0019033700000000 ] - [ -0.0024280400000000, -0.0029869400000000, 0.0013628000000000 ] - [ -0.0030056500000000, -0.0028145100000000, 0.0014512200000000 ] - [ -0.0028136500000000, -0.0029214500000000, 0.0010318300000000 ] - [ -0.0024620600000000, 0.0020019100000000, -0.0018655300000000 ] - [ -0.0021418500000000, 0.0016838100000000, -0.0021655000000000 ] - [ -0.0032161200000000, 0.0012487800000000, -0.0012434200000000 ] - [ -0.0020123000000000, 0.0019055400000000, -0.0022748500000000 ] - [ 0.0023756000000000, 0.0016807100000000, 0.0016866900000000 ] - [ 0.0018504300000000, 0.0019850000000000, 0.0026578900000000 ] - [ 0.0027650000000000, 0.0021604500000000, 0.0018888700000000 ] - [ 0.0021187400000000, 0.0018077300000000, 0.0023044900000000 ] - [ -0.0027156200000000, 0.0030905600000000, 0.0010416900000000 ] - [ -0.0029000400000000, 0.0030027600000000, 0.0013673000000000 ] - [ -0.0018525100000000, 0.0018584300000000, 0.0013026900000000 ] - [ -0.0030761900000000, 0.0029939300000000, 0.0013011500000000 ] - [ 0.0019931500000000, 0.0039625700000000, -0.0027573900000000 ] - [ 0.0016055700000000, 0.0032609600000000, -0.0023579300000000 ] - [ 0.0027286000000000, 0.0028692500000000, -0.0013076500000000 ] - [ 0.0027595600000000, 0.0029688900000000, -0.0013165000000000 ] - [ 0.0035836000000000, -0.0019172800000000, 0.0001189000000000 ] - [ 0.0036666000000000, -0.0028033800000000, -0.0006285200000000 ] - [ 0.0028046800000000, -0.0030132800000000, -0.0011370100000000 ] - [ 0.0028083700000000, -0.0030263600000000, -0.0011951800000000 ] - [ 0.0011893500000000, -0.0026918400000000, 0.0034211000000000 ] - [ 0.0027593200000000, -0.0017696100000000, 0.0016065000000000 ] - [ 0.0020377100000000, -0.0017242600000000, 0.0022618600000000 ] - [ 0.0023350400000000, -0.0018914100000000, 0.0020226100000000 ] - [ -0.0011927600000000, -0.0002212700000000, -0.0028004300000000 ] - [ -0.0024200900000000, -0.0017241300000000, -0.0020834100000000 ] - [ -0.0016582600000000, -0.0015376300000000, -0.0030311700000000 ] - [ -0.0023714800000000, -0.0019613400000000, -0.0021184700000000 ] - [ -0.0033243300000000, 0.0008802200000000, 0.0004576500000000 ] - [ -0.0030713200000000, 0.0017940100000000, 0.0007223300000000 ] - [ -0.0028969600000000, 0.0017400800000000, 0.0009814400000000 ] - [ -0.0029961700000000, 0.0014937500000000, 0.0011189100000000 ] - [ -0.0189499800000000, -0.0011934900000000, 0.0244574100000000 ] - [ -0.0000326100000000, -0.0001293800000000, 0.0019180300000000 ] - [ -0.0001913700000000, 0.0000232700000000, 0.0020798700000000 ] - [ -0.0001064400000000, -0.0000795600000000, 0.0019258500000000 ] - [ 0.0034639500000000, -0.0017968600000000, -0.0017145200000000 ] - [ 0.0016286100000000, -0.0021957800000000, -0.0013730300000000 ] - [ 0.0029751700000000, -0.0014943500000000, -0.0013060000000000 ] - [ 0.0027742200000000, -0.0013193200000000, -0.0011957500000000 ] - [ 0.0022847000000000, 0.0012001900000000, -0.0006999600000000 ] - [ 0.0034975400000000, 0.0013612300000000, -0.0016289800000000 ] - [ 0.0028615600000000, 0.0016241000000000, -0.0011452900000000 ] - [ 0.0029860300000000, 0.0015857700000000, -0.0012981600000000 ] - [ -0.0026587200000000, -0.0010980300000000, 0.0013055200000000 ] - [ -0.0029329300000000, -0.0014705600000000, 0.0013277700000000 ] - [ -0.0015333300000000, -0.0028365200000000, 0.0017900100000000 ] - [ -0.0025345700000000, -0.0012907600000000, 0.0015697600000000 ] - [ 0.0006989200000000, -0.0010508100000000, -0.0020045300000000 ] - [ 0.0000699700000000, -0.0001119200000000, -0.0018765400000000 ] - [ 0.0002668900000000, 0.0003093600000000, -0.0022734100000000 ] - [ 0.0001225000000000, -0.0001238900000000, -0.0018430800000000 ] - [ 0.0001998600000000, 0.0003159400000000, -0.0018928400000000 ] - [ 0.0001747700000000, 0.0001168800000000, -0.0020403500000000 ] - [ -0.0001899200000000, -0.0035710200000000, -0.0039076500000000 ] - [ 0.0002155800000000, 0.0001555400000000, -0.0020155900000000 ] - [ 0.0007372800000000, 0.0002624600000000, 0.0003517700000000 ] - [ -0.0002766600000000, 0.0001211300000000, 0.0019686200000000 ] - [ -0.0000761200000000, 0.0001578900000000, 0.0018235600000000 ] - [ -0.0001963000000000, 0.0001670400000000, 0.0019745000000000 ] - [ -0.0002466800000000, 0.0001901200000000, -0.0047250000000000 ] - [ -0.0001906700000000, -0.0003343500000000, -0.0000739200000000 ] - [ -0.0000786600000000, -0.0003688000000000, 0.0000860500000000 ] - [ -0.0000588000000000, -0.0001477500000000, 0.0001564100000000 ] - [ -0.0022946600000000, 0.0016311100000000, -0.0035722500000000 ] - [ -0.0020437900000000, 0.0000206400000000, -0.0008893700000000 ] - [ -0.0019848300000000, 0.0003039900000000, -0.0007559900000000 ] - [ -0.0019066500000000, 0.0003152300000000, -0.0008030500000000 ] - [ 0.0072924900000000, 0.0008845400000000, -0.0019549200000000 ] - [ -0.0000101500000000, 0.0000683000000000, 0.0005572000000000 ] - [ -0.0000205500000000, 0.0002309000000000, 0.0002835600000000 ] - [ -0.0000308500000000, 0.0002104200000000, 0.0003161400000000 ] - [ 0.0020988400000000, -0.0001610200000000, 0.0005671800000000 ] - [ 0.0018476900000000, -0.0003188900000000, 0.0007929700000000 ] - [ 0.0026740600000000, -0.0000169100000000, -0.0000188600000000 ] - [ 0.0012374500000000, -0.0002428100000000, 0.0007016700000000 ] - [ 0.0002078800000000, 0.0001383800000000, -0.0007065600000000 ] - [ -0.0000554000000000, -0.0002105500000000, -0.0002298400000000 ] - [ 0.0007333200000000, -0.0006856900000000, -0.0009652200000000 ] - [ -0.0000346100000000, -0.0002481200000000, -0.0001490800000000 ] - [ 0.0025347200000000, 0.0014608500000000, -0.0014675700000000 ] - [ -0.0018363800000000, -0.0005430900000000, -0.0004289400000000 ] - [ -0.0019356800000000, -0.0003292900000000, -0.0006873500000000 ] - [ -0.0019033700000000, -0.0001688700000000, -0.0007026900000000 ] - [ -0.0013441900000000, -0.0001889600000000, 0.0012507600000000 ] - [ 0.0001505600000000, 0.0001479700000000, -0.0002652000000000 ] - [ -0.0006465400000000, 0.0017766700000000, 0.0003539400000000 ] - [ 0.0001780500000000, 0.0001390500000000, -0.0002790700000000 ] - [ 0.0006585300000000, 0.0009190300000000, 0.0014562700000000 ] - [ 0.0028088200000000, 0.0003220100000000, 0.0007036200000000 ] - [ 0.0017596100000000, 0.0011981100000000, 0.0016483100000000 ] - [ 0.0021070300000000, 0.0001373700000000, 0.0006706400000000 ]- atom: 81 displacement: [ 0.0099999997480003, 0.0000000000000000, 0.0000022449931169 ] forces: - [ 0.0011337900000000, -0.0009447000000000, 0.0012525700000000 ] - [ 0.0008131400000000, -0.0005891700000000, -0.0015948400000000 ] - [ 0.0017648400000000, -0.0007428500000000, 0.0000087500000000 ] - [ 0.0014156400000000, -0.0009053300000000, -0.0004045000000000 ] - [ 0.0025946900000000, -0.0023817000000000, 0.0017211700000000 ] - [ -0.0024480900000000, 0.0007047300000000, -0.0000426500000000 ] - [ -0.0009059900000000, 0.0012009700000000, 0.0007182600000000 ] - [ -0.0022274700000000, 0.0007480400000000, -0.0000522800000000 ] - [ 0.0109875200000000, -0.0036500600000000, 0.0025556400000000 ] - [ 0.0001734000000000, 0.0009738000000000, -0.0003853900000000 ] - [ 0.0021019200000000, 0.0006986900000000, -0.0002163500000000 ] - [ 0.0012603300000000, 0.0010001500000000, -0.0002124200000000 ] - [ -0.0009411600000000, -0.0000194900000000, 0.0010622700000000 ] - [ -0.0020652900000000, -0.0009243900000000, -0.0002314700000000 ] - [ -0.0007520900000000, -0.0014325400000000, 0.0011613200000000 ] - [ -0.0024908800000000, -0.0005659400000000, -0.0004576800000000 ] - [ -0.0036348000000000, -0.0038811800000000, 0.0010053700000000 ] - [ -0.0044114200000000, -0.0021680700000000, 0.0013305400000000 ] - [ -0.0032956600000000, -0.0022148200000000, 0.0007726300000000 ] - [ -0.0027914100000000, -0.0037949200000000, 0.0015546200000000 ] - [ -0.0025614000000000, 0.0014263500000000, -0.0017852500000000 ] - [ -0.0026748000000000, 0.0028306400000000, -0.0024049900000000 ] - [ -0.0030351100000000, 0.0028605900000000, -0.0014433500000000 ] - [ -0.0038195300000000, 0.0008695500000000, -0.0024364900000000 ] - [ 0.0715534400000000, -0.0336507700000000, -0.0431562100000000 ] - [ 0.0015357400000000, 0.0017617200000000, 0.0021157600000000 ] - [ 0.0026773200000000, 0.0019847000000000, 0.0021898200000000 ] - [ 0.0018936000000000, 0.0018949600000000, 0.0021333700000000 ] - [ -0.0029759500000000, 0.0028337700000000, 0.0012114600000000 ] - [ -0.0020014200000000, 0.0034498000000000, 0.0008486000000000 ] - [ -0.0029011500000000, 0.0032082500000000, 0.0013077700000000 ] - [ -0.0019230700000000, 0.0024697100000000, 0.0011946100000000 ] - [ 0.0023125100000000, 0.0026080400000000, 0.0001835800000000 ] - [ 0.0015865500000000, 0.0032534300000000, -0.0022835000000000 ] - [ 0.0029114600000000, 0.0029444700000000, -0.0009958400000000 ] - [ 0.0026484000000000, 0.0030902200000000, -0.0015075200000000 ] - [ 0.0518682800000000, 0.0268736800000000, 0.0385630300000000 ] - [ 0.0021526600000000, -0.0030540500000000, -0.0014006600000000 ] - [ 0.0032954400000000, -0.0029898700000000, -0.0011722800000000 ] - [ 0.0025778900000000, -0.0030142700000000, -0.0013523300000000 ] - [ 0.0028583500000000, -0.0009351900000000, 0.0035068000000000 ] - [ 0.0018855100000000, -0.0018740600000000, 0.0015995000000000 ] - [ 0.0022731700000000, -0.0020161700000000, 0.0024195400000000 ] - [ 0.0019930400000000, -0.0018134500000000, 0.0019849200000000 ] - [ -0.0010991900000000, -0.0027903700000000, -0.0032969300000000 ] - [ -0.0025553100000000, -0.0017118800000000, -0.0020838200000000 ] - [ -0.0019418900000000, -0.0014685700000000, -0.0022758000000000 ] - [ -0.0022806000000000, -0.0019836700000000, -0.0022954200000000 ] - [ -0.0024946500000000, 0.0017435900000000, 0.0011863000000000 ] - [ -0.0006318800000000, -0.0026533500000000, 0.0052760400000000 ] - [ -0.0026373700000000, 0.0012809400000000, 0.0011644700000000 ] - [ -0.0031746400000000, 0.0018458100000000, 0.0011490900000000 ] - [ -0.0020025200000000, 0.0008699100000000, 0.0010177500000000 ] - [ 0.0001182000000000, -0.0001364800000000, 0.0022763100000000 ] - [ -0.0003395500000000, -0.0002233900000000, 0.0018632100000000 ] - [ 0.0000070100000000, -0.0000874100000000, 0.0020533600000000 ] - [ 0.0018121100000000, -0.0020720400000000, -0.0009697500000000 ] - [ 0.0030346700000000, -0.0015163800000000, -0.0009632200000000 ] - [ 0.0027353400000000, -0.0014220800000000, -0.0012767400000000 ] - [ 0.0030114100000000, -0.0015519500000000, -0.0011764200000000 ] - [ 0.0070242400000000, 0.0049425200000000, -0.0030140800000000 ] - [ 0.0042166200000000, 0.0014441400000000, -0.0009858100000000 ] - [ 0.0027931700000000, 0.0013003100000000, -0.0013119000000000 ] - [ 0.0030504200000000, 0.0016697200000000, -0.0011146000000000 ] - [ -0.0028347600000000, -0.0012022500000000, 0.0014173100000000 ] - [ -0.0028430300000000, -0.0017275900000000, 0.0009864900000000 ] - [ -0.0024860100000000, -0.0025106800000000, 0.0028879600000000 ] - [ -0.0025834700000000, -0.0012588500000000, 0.0006259600000000 ] - [ 0.0001897600000000, 0.0002064400000000, -0.0027408000000000 ] - [ 0.0005217200000000, -0.0001928100000000, -0.0016083500000000 ] - [ -0.0000318400000000, -0.0001127200000000, -0.0022580900000000 ] - [ 0.0004835300000000, -0.0000935900000000, -0.0015947700000000 ] - [ -0.0017525700000000, -0.0011325100000000, -0.0015097000000000 ] - [ 0.0004571100000000, 0.0002098700000000, -0.0018630000000000 ] - [ -0.0013047300000000, -0.0006773600000000, -0.0020433300000000 ] - [ 0.0005055500000000, 0.0001432800000000, -0.0018737000000000 ] - [ 0.0059536800000000, -0.0005143900000000, -0.0027846600000000 ] - [ 0.0003834900000000, 0.0000858100000000, 0.0022313300000000 ] - [ -0.0002845000000000, 0.0001038200000000, 0.0018328200000000 ] - [ 0.0000435300000000, 0.0000249300000000, 0.0020463500000000 ] - [ -0.1279988600000000, 0.0089612600000000, -0.0007201700000000 ] - [ 0.0006229400000000, -0.0002092600000000, 0.0004231100000000 ] - [ -0.0003164400000000, -0.0002737100000000, 0.0001223800000000 ] - [ 0.0002405100000000, -0.0001929400000000, 0.0003180900000000 ] - [ -0.0011424100000000, 0.0000507700000000, -0.0011375500000000 ] - [ -0.0062297000000000, 0.0024319100000000, 0.0011178300000000 ] - [ -0.0017782200000000, 0.0003923100000000, -0.0008509800000000 ] - [ -0.0023574800000000, -0.0002751700000000, -0.0005054000000000 ] - [ -0.0004228400000000, 0.0003096900000000, -0.0010782500000000 ] - [ 0.0007348800000000, 0.0000495200000000, 0.0009492800000000 ] - [ -0.0001325600000000, 0.0001983200000000, -0.0000657900000000 ] - [ 0.0001763900000000, 0.0001534700000000, 0.0004777900000000 ] - [ 0.0006713900000000, 0.0009185600000000, -0.0001473800000000 ] - [ 0.0022507800000000, -0.0002148500000000, 0.0008593200000000 ] - [ 0.0009332000000000, -0.0004813300000000, 0.0006611600000000 ] - [ 0.0023499500000000, -0.0003494600000000, 0.0009476000000000 ] - [ 0.0006244800000000, 0.0008142000000000, -0.0001827300000000 ] - [ 0.0007229400000000, -0.0004442700000000, -0.0001622300000000 ] - [ 0.0006182500000000, -0.0019913400000000, -0.0009278800000000 ] - [ 0.0007249500000000, 0.0002496900000000, 0.0000008300000000 ] - [ -0.0000399200000000, 0.0014684700000000, 0.0022011100000000 ] - [ -0.0012270300000000, -0.0003666700000000, -0.0009271400000000 ] - [ -0.0020122000000000, -0.0005077900000000, -0.0006635800000000 ] - [ -0.0018603200000000, -0.0001129300000000, -0.0008664300000000 ] - [ -0.0003229100000000, 0.0004067200000000, -0.0003954800000000 ] - [ 0.0001370500000000, 0.0001250100000000, 0.0001961800000000 ] - [ -0.0002782300000000, 0.0001526900000000, -0.0003325100000000 ] - [ 0.0003676700000000, 0.0005860300000000, 0.0003267900000000 ] - [ -0.0050222900000000, 0.0021082900000000, 0.0000779700000000 ] - [ 0.0027524400000000, 0.0004866400000000, 0.0009312300000000 ] - [ 0.0014320800000000, 0.0005531800000000, 0.0005461100000000 ] - [ 0.0023066200000000, 0.0000489500000000, 0.0009669200000000 ]- atom: 81 displacement: [ -0.0099999997480003, 0.0000000000000000, -0.0000022449931169 ] forces: - [ 0.0021229600000000, -0.0007035000000000, -0.0016633100000000 ] - [ 0.0024520400000000, -0.0010495200000000, 0.0011960300000000 ] - [ 0.0014895500000000, -0.0009031500000000, -0.0004119600000000 ] - [ 0.0018431300000000, -0.0007414200000000, 0.0000026700000000 ] - [ -0.0058758200000000, 0.0039927800000000, -0.0013032000000000 ] - [ -0.0008042500000000, 0.0009444300000000, 0.0004463800000000 ] - [ -0.0023569100000000, 0.0004509000000000, -0.0003234500000000 ] - [ -0.0010273600000000, 0.0008983700000000, 0.0004557300000000 ] - [ -0.0081545500000000, 0.0056828000000000, -0.0032404900000000 ] - [ 0.0030850600000000, 0.0006722400000000, -0.0000154400000000 ] - [ 0.0011486300000000, 0.0009450700000000, -0.0001873300000000 ] - [ 0.0019971300000000, 0.0006469600000000, -0.0001900500000000 ] - [ -0.0023084000000000, -0.0016187900000000, -0.0006601500000000 ] - [ -0.0011870200000000, -0.0007227500000000, 0.0006360400000000 ] - [ -0.0025039000000000, -0.0002104400000000, -0.0007597600000000 ] - [ -0.0007596200000000, -0.0010850600000000, 0.0008605400000000 ] - [ -0.0019486600000000, -0.0021200000000000, 0.0015082500000000 ] - [ -0.0012013600000000, -0.0038332300000000, 0.0011688900000000 ] - [ -0.0022895600000000, -0.0037998500000000, 0.0017442300000000 ] - [ -0.0028007400000000, -0.0022152900000000, 0.0009604000000000 ] - [ -0.0019018300000000, 0.0022274600000000, -0.0025475400000000 ] - [ -0.0017936900000000, 0.0008183000000000, -0.0019225100000000 ] - [ -0.0014269700000000, 0.0007856600000000, -0.0028926500000000 ] - [ -0.0006548400000000, 0.0027784700000000, -0.0018840600000000 ] - [ -0.0652711700000000, 0.0361014600000000, 0.0456887600000000 ] - [ 0.0029339200000000, 0.0018919500000000, 0.0022144800000000 ] - [ 0.0017845200000000, 0.0016694600000000, 0.0021423400000000 ] - [ 0.0025731800000000, 0.0017566400000000, 0.0021976600000000 ] - [ -0.0026137400000000, 0.0031755900000000, 0.0013025800000000 ] - [ -0.0035921500000000, 0.0025531500000000, 0.0016624400000000 ] - [ -0.0026905200000000, 0.0027981100000000, 0.0012044300000000 ] - [ -0.0036432400000000, 0.0035336700000000, 0.0013221800000000 ] - [ 0.0032672800000000, 0.0033937900000000, -0.0026917600000000 ] - [ 0.0040156700000000, 0.0027527100000000, -0.0002223400000000 ] - [ 0.0026780600000000, 0.0030667000000000, -0.0015212400000000 ] - [ 0.0029455300000000, 0.0029169900000000, -0.0010046100000000 ] - [ -0.0456011400000000, -0.0318949200000000, -0.0399181800000000 ] - [ 0.0034432400000000, -0.0029504300000000, -0.0011093900000000 ] - [ 0.0022939300000000, -0.0030197000000000, -0.0013410400000000 ] - [ 0.0030164700000000, -0.0029916800000000, -0.0011583400000000 ] - [ 0.0015847300000000, -0.0027322100000000, 0.0008263100000000 ] - [ 0.0025825300000000, -0.0017761600000000, 0.0027327700000000 ] - [ 0.0021895500000000, -0.0016366900000000, 0.0019119400000000 ] - [ 0.0024729100000000, -0.0018389000000000, 0.0023465200000000 ] - [ -0.0033713800000000, -0.0008547900000000, -0.0010258900000000 ] - [ -0.0019102300000000, -0.0019408800000000, -0.0022410100000000 ] - [ -0.0025254900000000, -0.0021857200000000, -0.0020569900000000 ] - [ -0.0021824100000000, -0.0016677800000000, -0.0020341300000000 ] - [ -0.0033251200000000, 0.0012863300000000, 0.0012457200000000 ] - [ -0.0051736600000000, 0.0056599800000000, -0.0028146300000000 ] - [ -0.0031827000000000, 0.0017519900000000, 0.0012680900000000 ] - [ -0.0026466800000000, 0.0011867700000000, 0.0012828700000000 ] - [ 0.0017065800000000, -0.0011145100000000, 0.0028924600000000 ] - [ -0.0004212800000000, -0.0001085400000000, 0.0016249800000000 ] - [ 0.0000383400000000, -0.0000201800000000, 0.0020409700000000 ] - [ -0.0003082900000000, -0.0001559600000000, 0.0018480900000000 ] - [ 0.0040124300000000, -0.0009475900000000, -0.0014883000000000 ] - [ 0.0027859600000000, -0.0015164200000000, -0.0014702700000000 ] - [ 0.0030844400000000, -0.0016116300000000, -0.0011561700000000 ] - [ 0.0028083600000000, -0.0014796300000000, -0.0012556100000000 ] - [ -0.0011791300000000, -0.0018828000000000, 0.0005791700000000 ] - [ 0.0015963200000000, 0.0015880600000000, -0.0014457100000000 ] - [ 0.0030262300000000, 0.0017296100000000, -0.0011187000000000 ] - [ 0.0027696400000000, 0.0013621600000000, -0.0013172600000000 ] - [ -0.0029847100000000, -0.0018311500000000, 0.0010141600000000 ] - [ -0.0029746300000000, -0.0013049800000000, 0.0014443800000000 ] - [ -0.0033375000000000, -0.0005106100000000, -0.0004737100000000 ] - [ -0.0032365700000000, -0.0017741900000000, 0.0018032600000000 ] - [ 0.0001154100000000, -0.0004512500000000, -0.0011651100000000 ] - [ -0.0002225400000000, -0.0000516000000000, -0.0022953400000000 ] - [ 0.0003386400000000, -0.0001338400000000, -0.0016448800000000 ] - [ -0.0001839300000000, -0.0001479600000000, -0.0023084400000000 ] - [ 0.0020646900000000, 0.0013903100000000, -0.0023885800000000 ] - [ -0.0001585300000000, 0.0000329200000000, -0.0020400800000000 ] - [ 0.0016148000000000, 0.0009130600000000, -0.0018534900000000 ] - [ -0.0002062100000000, 0.0001006500000000, -0.0020296800000000 ] - [ -0.0063372000000000, 0.0007591000000000, 0.0067468400000000 ] - [ -0.0006859100000000, 0.0001569700000000, 0.0016695800000000 ] - [ -0.0000153100000000, 0.0001399300000000, 0.0020706100000000 ] - [ -0.0003447600000000, 0.0002197500000000, 0.0018552600000000 ] - [ 0.1258117000000000, -0.0093980200000000, 0.0020271400000000 ] - [ -0.0006950200000000, -0.0001426600000000, 0.0000265100000000 ] - [ 0.0002375100000000, -0.0000787800000000, 0.0003273600000000 ] - [ -0.0003111000000000, -0.0001581600000000, 0.0001314200000000 ] - [ -0.0027247000000000, 0.0004597500000000, -0.0003630500000000 ] - [ 0.0024262400000000, -0.0018442800000000, -0.0024725800000000 ] - [ -0.0020867100000000, 0.0001172500000000, -0.0006541700000000 ] - [ -0.0015082100000000, 0.0007842600000000, -0.0009991500000000 ] - [ 0.0003472300000000, 0.0000469700000000, 0.0015291100000000 ] - [ -0.0008062700000000, 0.0003019500000000, -0.0005018000000000 ] - [ 0.0000582400000000, 0.0001527800000000, 0.0005150700000000 ] - [ -0.0002500500000000, 0.0001989500000000, -0.0000285100000000 ] - [ 0.0031957700000000, -0.0014275800000000, 0.0016493300000000 ] - [ 0.0016154100000000, -0.0002959700000000, 0.0006459700000000 ] - [ 0.0029734000000000, -0.0000815000000000, 0.0008021600000000 ] - [ 0.0015168200000000, -0.0001597000000000, 0.0005549500000000 ] - [ -0.0005401100000000, -0.0011691600000000, -0.0002622000000000 ] - [ -0.0006552300000000, 0.0000911800000000, -0.0002863100000000 ] - [ -0.0005467400000000, 0.0016523000000000, 0.0004884200000000 ] - [ -0.0006519300000000, -0.0006006800000000, -0.0004533200000000 ] - [ -0.0038426000000000, -0.0019921400000000, -0.0037284700000000 ] - [ -0.0026365800000000, -0.0001424300000000, -0.0005808800000000 ] - [ -0.0018520600000000, -0.0000007800000000, -0.0008397800000000 ] - [ -0.0020062100000000, -0.0003971600000000, -0.0006431000000000 ] - [ 0.0003995100000000, -0.0000551900000000, -0.0000540000000000 ] - [ -0.0000702700000000, 0.0002273300000000, -0.0006486200000000 ] - [ 0.0003578400000000, 0.0002002300000000, -0.0001157300000000 ] - [ -0.0003022500000000, -0.0002324100000000, -0.0007771100000000 ] - [ 0.0088865200000000, -0.0016915400000000, 0.0013069800000000 ] - [ 0.0011093700000000, 0.0000200900000000, 0.0005769000000000 ] - [ 0.0024326400000000, -0.0000435800000000, 0.0009601300000000 ] - [ 0.0015576200000000, 0.0004631300000000, 0.0005421200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016718200000000, -0.0000563900000000, -0.0005037700000000 ] - [ 0.0014418300000000, 0.0010214000000000, -0.0001772500000000 ] - [ 0.0016660100000000, -0.0014868400000000, -0.0002381100000000 ] - [ 0.0015389500000000, -0.0015844600000000, -0.0001181500000000 ] - [ -0.0017730600000000, 0.0047903800000000, 0.0001714400000000 ] - [ -0.0014553800000000, 0.0011537500000000, 0.0002306200000000 ] - [ -0.0011449500000000, -0.0009560000000000, 0.0000493600000000 ] - [ -0.0016955300000000, 0.0005511000000000, 0.0001986200000000 ] - [ -0.0039761300000000, 0.0098535800000000, -0.0030880800000000 ] - [ 0.0012999400000000, 0.0013609900000000, -0.0002319700000000 ] - [ 0.0007085100000000, -0.0007737300000000, -0.0003242200000000 ] - [ 0.0018285500000000, 0.0003457300000000, -0.0002680000000000 ] - [ -0.0013344300000000, -0.0019653700000000, -0.0007807700000000 ] - [ -0.0016814400000000, -0.0010065500000000, 0.0002508100000000 ] - [ -0.0018139500000000, -0.0007000900000000, 0.0008657100000000 ] - [ -0.0016395600000000, -0.0007108200000000, 0.0001439900000000 ] - [ -0.0034531000000000, -0.0025925600000000, 0.0008596300000000 ] - [ -0.0012449600000000, -0.0034475800000000, 0.0016050500000000 ] - [ -0.0024146100000000, -0.0035078100000000, 0.0015446300000000 ] - [ -0.0029608400000000, -0.0033197200000000, 0.0013120400000000 ] - [ -0.0027476900000000, 0.0014185000000000, -0.0018809800000000 ] - [ -0.0018366700000000, 0.0009864200000000, -0.0020373200000000 ] - [ -0.0017336300000000, 0.0020649000000000, -0.0025045400000000 ] - [ -0.0037424000000000, 0.0011132100000000, -0.0020905100000000 ] - [ -0.0265860800000000, 0.0306580300000000, 0.0245291400000000 ] - [ 0.0021808700000000, 0.0023090600000000, 0.0022241300000000 ] - [ 0.0020275700000000, 0.0004091000000000, 0.0021793900000000 ] - [ 0.0023232400000000, 0.0014774900000000, 0.0020704700000000 ] - [ -0.0029759700000000, 0.0028069500000000, 0.0009204100000000 ] - [ -0.0025325100000000, 0.0029801600000000, 0.0021015900000000 ] - [ -0.0027263900000000, 0.0031487200000000, 0.0014500700000000 ] - [ -0.0042190900000000, 0.0026106200000000, 0.0004493500000000 ] - [ 0.0032765700000000, 0.0045420400000000, -0.0017478700000000 ] - [ 0.0024396200000000, 0.0035375100000000, -0.0013488300000000 ] - [ 0.0029021700000000, 0.0024156900000000, -0.0011159600000000 ] - [ 0.0029214200000000, 0.0026481500000000, -0.0011329300000000 ] - [ 0.0373830800000000, 0.0279456200000000, 0.0287492800000000 ] - [ 0.0029627500000000, -0.0027489400000000, -0.0012916700000000 ] - [ 0.0028593300000000, -0.0040678500000000, -0.0013093000000000 ] - [ 0.0026424400000000, -0.0032557100000000, -0.0013579700000000 ] - [ 0.0037567300000000, -0.0003045000000000, 0.0010186200000000 ] - [ 0.0021865700000000, -0.0014887600000000, 0.0022239700000000 ] - [ 0.0018338700000000, -0.0026239400000000, 0.0024372700000000 ] - [ 0.0021922400000000, -0.0021334100000000, 0.0021998400000000 ] - [ -0.0027374200000000, -0.0010885000000000, -0.0031332200000000 ] - [ -0.0021364900000000, -0.0016073300000000, -0.0022610000000000 ] - [ -0.0019868800000000, -0.0027577200000000, -0.0014813900000000 ] - [ -0.0020260100000000, -0.0022617900000000, -0.0024723000000000 ] - [ -0.0028318000000000, 0.0012503800000000, 0.0012492600000000 ] - [ -0.0061261500000000, 0.0024226200000000, -0.0026570200000000 ] - [ -0.0030295500000000, 0.0017233100000000, 0.0012396200000000 ] - [ -0.0027506100000000, 0.0021237100000000, 0.0011733300000000 ] - [ 0.0004454500000000, -0.0017184100000000, 0.0018856800000000 ] - [ -0.0002087200000000, -0.0005061000000000, 0.0020913000000000 ] - [ -0.0000966600000000, 0.0006022800000000, 0.0022059800000000 ] - [ -0.0001334500000000, 0.0001761800000000, 0.0019208800000000 ] - [ 0.0024402000000000, -0.0034461200000000, -0.0005402400000000 ] - [ 0.0029675200000000, -0.0018168800000000, -0.0010210200000000 ] - [ 0.0028100900000000, -0.0007990900000000, -0.0012311400000000 ] - [ 0.0028898100000000, -0.0012710200000000, -0.0013134500000000 ] - [ 0.0040572100000000, 0.0002654600000000, -0.0030403700000000 ] - [ 0.0021031000000000, 0.0012144600000000, -0.0013374200000000 ] - [ 0.0028196900000000, 0.0021053900000000, -0.0011815300000000 ] - [ 0.0030865900000000, 0.0018206500000000, -0.0010715900000000 ] - [ -0.0026529000000000, -0.0013205200000000, 0.0013821400000000 ] - [ -0.0030990500000000, -0.0012802700000000, 0.0012299400000000 ] - [ -0.0032189800000000, -0.0011903700000000, 0.0003541400000000 ] - [ -0.0028519100000000, -0.0015007300000000, 0.0014812800000000 ] - [ 0.0005766900000000, -0.0002325500000000, -0.0022813100000000 ] - [ 0.0000103100000000, -0.0002114200000000, -0.0021137800000000 ] - [ -0.0002153900000000, 0.0003124100000000, -0.0018018900000000 ] - [ 0.0002444800000000, 0.0000361800000000, -0.0019217100000000 ] - [ 0.0014618300000000, 0.0049692800000000, -0.0006912200000000 ] - [ 0.0000712200000000, 0.0001226100000000, -0.0019557000000000 ] - [ 0.0001533300000000, 0.0043102300000000, -0.0038485900000000 ] - [ 0.0001706500000000, 0.0001529200000000, -0.0018856400000000 ] - [ -0.0007161700000000, -0.0018764500000000, 0.0024208500000000 ] - [ -0.0000536900000000, -0.0004170100000000, 0.0018753700000000 ] - [ -0.0002430800000000, 0.0006869200000000, 0.0019506300000000 ] - [ -0.0002052700000000, 0.0004830700000000, 0.0019473700000000 ] - [ 0.0086583400000000, -0.0723122400000000, -0.0445722100000000 ] - [ -0.0000873900000000, -0.0004346600000000, 0.0002502400000000 ] - [ -0.0001508100000000, 0.0011367200000000, 0.0004499400000000 ] - [ -0.0000698400000000, 0.0000445400000000, 0.0002664200000000 ] - [ -0.0020565100000000, -0.0000077400000000, -0.0006714200000000 ] - [ -0.0062339100000000, -0.0036781500000000, -0.0030598000000000 ] - [ -0.0017808900000000, 0.0005684700000000, -0.0007494700000000 ] - [ -0.0019973800000000, 0.0008578800000000, -0.0009501300000000 ] - [ -0.0001921000000000, -0.0007141200000000, 0.0006487100000000 ] - [ 0.0000682600000000, -0.0001644400000000, 0.0003378100000000 ] - [ -0.0000733600000000, 0.0006967900000000, 0.0001645500000000 ] - [ -0.0000299100000000, 0.0004549400000000, 0.0001539600000000 ] - [ 0.0011693000000000, 0.0018679300000000, -0.0004610500000000 ] - [ 0.0019869000000000, -0.0001340600000000, 0.0008090800000000 ] - [ -0.0000967000000000, 0.0026814600000000, 0.0049210600000000 ] - [ 0.0019179000000000, -0.0003510500000000, 0.0006875600000000 ] - [ 0.0018663000000000, 0.0005297500000000, 0.0003037200000000 ] - [ -0.0003527500000000, -0.0000299900000000, -0.0002701700000000 ] - [ -0.0009434600000000, 0.0005334500000000, 0.0000779300000000 ] - [ 0.0003242100000000, -0.0000302900000000, -0.0003043300000000 ] - [ -0.0009449200000000, -0.0019045500000000, -0.0004271900000000 ] - [ -0.0026383800000000, -0.0007994100000000, -0.0007384900000000 ] - [ -0.0022019600000000, 0.0004619000000000, -0.0007165900000000 ] - [ -0.0019813300000000, 0.0001367200000000, -0.0007094100000000 ] - [ 0.0002811000000000, 0.0001242800000000, 0.0003910200000000 ] - [ 0.0000144400000000, -0.0001058300000000, -0.0005561000000000 ] - [ 0.0000274300000000, 0.0002341800000000, -0.0007396300000000 ] - [ 0.0004645800000000, 0.0006447200000000, 0.0002754400000000 ] - [ 0.0013156800000000, -0.0043621600000000, 0.0017203500000000 ] - [ 0.0022368900000000, -0.0000118400000000, 0.0007639200000000 ] - [ 0.0023587000000000, 0.0006385500000000, 0.0005816200000000 ] - [ 0.0017978900000000, 0.0005344400000000, 0.0007191800000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015737700000000, -0.0016045000000000, 0.0000708700000000 ] - [ 0.0017980300000000, -0.0026841200000000, -0.0002481300000000 ] - [ 0.0015706000000000, -0.0001719100000000, -0.0001898200000000 ] - [ 0.0017004500000000, -0.0000783200000000, -0.0003082400000000 ] - [ -0.0016033400000000, -0.0034338900000000, 0.0004817600000000 ] - [ -0.0017793600000000, 0.0005022900000000, 0.0001997200000000 ] - [ -0.0020947600000000, 0.0026201200000000, 0.0003715900000000 ] - [ -0.0015415200000000, 0.0011056700000000, 0.0002315000000000 ] - [ 0.0069733900000000, -0.0081117100000000, 0.0025419100000000 ] - [ 0.0019451400000000, 0.0002998400000000, -0.0001931300000000 ] - [ 0.0025339000000000, 0.0024321200000000, -0.0001009700000000 ] - [ 0.0014066100000000, 0.0013179600000000, -0.0001613000000000 ] - [ -0.0019068100000000, 0.0003000400000000, 0.0012069000000000 ] - [ -0.0015550000000000, -0.0006517000000000, 0.0001791400000000 ] - [ -0.0014279100000000, -0.0009550600000000, -0.0004439500000000 ] - [ -0.0015954200000000, -0.0009504900000000, 0.0002882300000000 ] - [ -0.0021240100000000, -0.0034127400000000, 0.0016638200000000 ] - [ -0.0043434900000000, -0.0025496700000000, 0.0008988000000000 ] - [ -0.0031684400000000, -0.0024959900000000, 0.0009757800000000 ] - [ -0.0026297300000000, -0.0026760400000000, 0.0012010500000000 ] - [ -0.0017143100000000, 0.0022385400000000, -0.0024546100000000 ] - [ -0.0026457100000000, 0.0026588000000000, -0.0022837700000000 ] - [ -0.0027334800000000, 0.0015869800000000, -0.0018296500000000 ] - [ -0.0007291600000000, 0.0025366600000000, -0.0022323400000000 ] - [ 0.0314780100000000, -0.0270021100000000, -0.0206026700000000 ] - [ 0.0022899900000000, 0.0013441600000000, 0.0021074700000000 ] - [ 0.0024359900000000, 0.0032391100000000, 0.0021525100000000 ] - [ 0.0021454900000000, 0.0021775000000000, 0.0022626900000000 ] - [ -0.0026072500000000, 0.0031954700000000, 0.0015970800000000 ] - [ -0.0030607200000000, 0.0030142800000000, 0.0004058700000000 ] - [ -0.0028584700000000, 0.0028551200000000, 0.0010641400000000 ] - [ -0.0013680000000000, 0.0033876500000000, 0.0020614500000000 ] - [ 0.0023118400000000, 0.0014519000000000, -0.0007700200000000 ] - [ 0.0031525300000000, 0.0024617400000000, -0.0011620400000000 ] - [ 0.0026803600000000, 0.0035874100000000, -0.0014040500000000 ] - [ 0.0026667700000000, 0.0033532300000000, -0.0013802600000000 ] - [ -0.0310670500000000, -0.0335999500000000, -0.0304194900000000 ] - [ 0.0026274600000000, -0.0032522100000000, -0.0012227800000000 ] - [ 0.0027294300000000, -0.0019316200000000, -0.0012049300000000 ] - [ 0.0029475700000000, -0.0027454600000000, -0.0011574300000000 ] - [ 0.0007089900000000, -0.0033475600000000, 0.0033074600000000 ] - [ 0.0022842900000000, -0.0021643900000000, 0.0021071500000000 ] - [ 0.0026364300000000, -0.0010248900000000, 0.0018911600000000 ] - [ 0.0022762200000000, -0.0015204100000000, 0.0021323800000000 ] - [ -0.0017342000000000, -0.0025707200000000, -0.0011924400000000 ] - [ -0.0023371600000000, -0.0020436400000000, -0.0020653700000000 ] - [ -0.0024799900000000, -0.0008972900000000, -0.0028439700000000 ] - [ -0.0024421500000000, -0.0013904100000000, -0.0018583600000000 ] - [ -0.0029924700000000, 0.0017844000000000, 0.0011855100000000 ] - [ 0.0003302800000000, 0.0006140300000000, 0.0050982300000000 ] - [ -0.0027939400000000, 0.0013115200000000, 0.0011967900000000 ] - [ -0.0030690200000000, 0.0009118800000000, 0.0012624000000000 ] - [ -0.0007374600000000, 0.0014634100000000, 0.0020329900000000 ] - [ -0.0000882800000000, 0.0002649900000000, 0.0018033300000000 ] - [ -0.0002033000000000, -0.0008452400000000, 0.0016896100000000 ] - [ -0.0001650700000000, -0.0004167600000000, 0.0019767800000000 ] - [ 0.0033846100000000, 0.0004171500000000, -0.0018947100000000 ] - [ 0.0028534700000000, -0.0012195100000000, -0.0014137000000000 ] - [ 0.0030118400000000, -0.0022401700000000, -0.0012026000000000 ] - [ 0.0029300900000000, -0.0017664400000000, -0.0011202600000000 ] - [ 0.0017468200000000, 0.0027439400000000, 0.0006056900000000 ] - [ 0.0037129800000000, 0.0018223500000000, -0.0010982700000000 ] - [ 0.0030049300000000, 0.0009296200000000, -0.0012509100000000 ] - [ 0.0027338200000000, 0.0012154300000000, -0.0013647400000000 ] - [ -0.0031704700000000, -0.0017149700000000, 0.0010489200000000 ] - [ -0.0027196800000000, -0.0017574200000000, 0.0012065500000000 ] - [ -0.0026025500000000, -0.0018427500000000, 0.0020769000000000 ] - [ -0.0029717500000000, -0.0015403600000000, 0.0009543900000000 ] - [ -0.0002828800000000, -0.0000093400000000, -0.0016079400000000 ] - [ 0.0002864500000000, -0.0000292900000000, -0.0017814100000000 ] - [ 0.0005166300000000, -0.0005569300000000, -0.0020942100000000 ] - [ 0.0000523600000000, -0.0002783200000000, -0.0019736400000000 ] - [ -0.0011540500000000, -0.0047535800000000, -0.0032224700000000 ] - [ 0.0002218300000000, 0.0001177000000000, -0.0019389400000000 ] - [ 0.0001477500000000, -0.0040342700000000, -0.0000632800000000 ] - [ 0.0001253700000000, 0.0000856100000000, -0.0020099200000000 ] - [ 0.0004151100000000, 0.0021176700000000, 0.0014785000000000 ] - [ -0.0002437300000000, 0.0006564200000000, 0.0020202200000000 ] - [ -0.0000562600000000, -0.0004474000000000, 0.0019468600000000 ] - [ -0.0000905000000000, -0.0002430800000000, 0.0019468200000000 ] - [ -0.0097010500000000, 0.0719721300000000, 0.0445282800000000 ] - [ -0.0000271800000000, 0.0000743500000000, 0.0001999700000000 ] - [ 0.0000416200000000, -0.0014956200000000, 0.0000013500000000 ] - [ -0.0000416200000000, -0.0004052300000000, 0.0001836600000000 ] - [ -0.0018159400000000, 0.0005207000000000, -0.0008220700000000 ] - [ 0.0024125900000000, 0.0041368000000000, 0.0015967100000000 ] - [ -0.0020911300000000, -0.0000551400000000, -0.0007416900000000 ] - [ -0.0018688100000000, -0.0003450000000000, -0.0005632800000000 ] - [ 0.0000750400000000, 0.0010753300000000, -0.0001981700000000 ] - [ -0.0001816000000000, 0.0005258400000000, 0.0001087400000000 ] - [ -0.0000271200000000, -0.0003380100000000, 0.0002845000000000 ] - [ -0.0000758300000000, -0.0000953700000000, 0.0002944800000000 ] - [ 0.0027048100000000, -0.0023943300000000, 0.0019648800000000 ] - [ 0.0018764900000000, -0.0003764500000000, 0.0006786900000000 ] - [ 0.0039479400000000, -0.0031892600000000, -0.0034064200000000 ] - [ 0.0019476700000000, -0.0001589300000000, 0.0008069800000000 ] - [ -0.0017798800000000, -0.0008957900000000, -0.0007586600000000 ] - [ 0.0004908000000000, -0.0003327000000000, -0.0001789400000000 ] - [ 0.0010419700000000, -0.0008921300000000, -0.0005292700000000 ] - [ -0.0002073400000000, -0.0003336400000000, -0.0001457700000000 ] - [ -0.0029302900000000, 0.0013908400000000, -0.0010774500000000 ] - [ -0.0012262900000000, 0.0002897800000000, -0.0007678700000000 ] - [ -0.0016653800000000, -0.0009730300000000, -0.0007830600000000 ] - [ -0.0018863500000000, -0.0006510100000000, -0.0007719200000000 ] - [ -0.0001862200000000, 0.0002349300000000, -0.0008416000000000 ] - [ 0.0001103000000000, 0.0004682300000000, 0.0001075300000000 ] - [ 0.0000736300000000, 0.0001206400000000, 0.0002875400000000 ] - [ -0.0003543000000000, -0.0002872300000000, -0.0007259600000000 ] - [ 0.0026671100000000, 0.0048788700000000, -0.0002853000000000 ] - [ 0.0016286900000000, 0.0005210300000000, 0.0007156300000000 ] - [ 0.0015150200000000, -0.0001276600000000, 0.0009190100000000 ] - [ 0.0020738700000000, -0.0000229700000000, 0.0007552500000000 ]- atom: 81 displacement: [ -0.0053278232563963, 0.0000000000000000, 0.0084625232258826 ] forces: - [ 0.0030150800000000, -0.0011452600000000, -0.0023809700000000 ] - [ 0.0007594100000000, -0.0003777400000000, -0.0003419000000000 ] - [ 0.0018215200000000, -0.0008922000000000, -0.0004343100000000 ] - [ 0.0014517600000000, -0.0010280700000000, -0.0001665600000000 ] - [ -0.0039267700000000, 0.0024842200000000, 0.0038837400000000 ] - [ -0.0014088700000000, 0.0008698300000000, 0.0001536800000000 ] - [ -0.0015553200000000, -0.0001762800000000, 0.0008969700000000 ] - [ -0.0015478100000000, 0.0008766600000000, 0.0002091100000000 ] - [ -0.0003771000000000, 0.0008372100000000, 0.0036991300000000 ] - [ 0.0025053900000000, 0.0008251800000000, -0.0002335700000000 ] - [ 0.0009151900000000, 0.0004190900000000, 0.0000371800000000 ] - [ 0.0018338700000000, 0.0006715200000000, -0.0002433000000000 ] - [ -0.0015923300000000, -0.0021294100000000, -0.0009621900000000 ] - [ -0.0017873400000000, -0.0007623700000000, 0.0002274900000000 ] - [ -0.0007971100000000, 0.0004610100000000, -0.0005861800000000 ] - [ -0.0017949600000000, -0.0007956000000000, 0.0001887300000000 ] - [ -0.0027552600000000, -0.0030234400000000, 0.0019892900000000 ] - [ -0.0006595000000000, -0.0036108000000000, 0.0022934300000000 ] - [ -0.0027240200000000, -0.0032314000000000, 0.0016039300000000 ] - [ -0.0025675900000000, -0.0025566500000000, 0.0012707800000000 ] - [ -0.0018632500000000, 0.0021296600000000, -0.0023798600000000 ] - [ -0.0024962400000000, 0.0016616000000000, -0.0017793000000000 ] - [ -0.0014639700000000, 0.0010008500000000, -0.0023204900000000 ] - [ -0.0028047900000000, 0.0016332200000000, -0.0008568800000000 ] - [ -0.0688412300000000, 0.0419958000000000, 0.0626744700000000 ] - [ 0.0023476400000000, 0.0019187000000000, 0.0021421000000000 ] - [ 0.0021595800000000, 0.0017416700000000, 0.0023592200000000 ] - [ 0.0022991200000000, 0.0017923000000000, 0.0021175700000000 ] - [ -0.0028669400000000, 0.0027378700000000, 0.0007727000000000 ] - [ -0.0033265100000000, 0.0032210800000000, 0.0012055500000000 ] - [ -0.0028562500000000, 0.0033227500000000, 0.0006933300000000 ] - [ -0.0043420500000000, 0.0027339300000000, 0.0005003800000000 ] - [ 0.0040997300000000, 0.0037453600000000, -0.0031420800000000 ] - [ 0.0024206200000000, 0.0031183500000000, -0.0012801000000000 ] - [ 0.0029241100000000, 0.0029885700000000, -0.0015154100000000 ] - [ 0.0026840200000000, 0.0029179600000000, -0.0012325300000000 ] - [ 0.0131856400000000, 0.0044186800000000, 0.0197369800000000 ] - [ 0.0030963400000000, -0.0029871700000000, -0.0013234500000000 ] - [ 0.0026601200000000, -0.0029685100000000, -0.0007165600000000 ] - [ 0.0028713400000000, -0.0030349000000000, -0.0012992900000000 ] - [ 0.0037929800000000, -0.0019700900000000, 0.0001121400000000 ] - [ 0.0020501900000000, -0.0016787900000000, 0.0022094200000000 ] - [ 0.0026118000000000, -0.0015545800000000, 0.0017986200000000 ] - [ 0.0021446300000000, -0.0018891500000000, 0.0021741800000000 ] - [ -0.0030165900000000, -0.0023804800000000, -0.0021780000000000 ] - [ -0.0019771700000000, -0.0017082500000000, -0.0030752400000000 ] - [ -0.0024816900000000, -0.0017772200000000, -0.0020303700000000 ] - [ -0.0019688100000000, -0.0019897800000000, -0.0025074400000000 ] - [ -0.0032677300000000, 0.0013601400000000, 0.0013795100000000 ] - [ -0.0020890400000000, 0.0011262900000000, -0.0020750100000000 ] - [ -0.0030764100000000, 0.0016008800000000, 0.0013188400000000 ] - [ -0.0027655700000000, 0.0017900200000000, 0.0009025600000000 ] - [ 0.0010665900000000, -0.0027920600000000, 0.0075490200000000 ] - [ -0.0001140500000000, -0.0001587700000000, 0.0021822300000000 ] - [ -0.0001221400000000, 0.0001575900000000, 0.0020890600000000 ] - [ -0.0001636000000000, -0.0000836800000000, 0.0020064200000000 ] - [ 0.0029179900000000, -0.0029035200000000, 0.0028229000000000 ] - [ 0.0030697800000000, -0.0015282600000000, -0.0008417900000000 ] - [ 0.0029187400000000, -0.0013162300000000, -0.0011754600000000 ] - [ 0.0029397400000000, -0.0015484200000000, -0.0011512500000000 ] - [ -0.0008213900000000, -0.0024775400000000, -0.0018635400000000 ] - [ 0.0028216000000000, 0.0015149300000000, -0.0014362900000000 ] - [ 0.0028284900000000, 0.0018298700000000, -0.0012707600000000 ] - [ 0.0029157800000000, 0.0014392400000000, -0.0013129000000000 ] - [ -0.0026133500000000, -0.0013591600000000, 0.0011483100000000 ] - [ -0.0032731300000000, -0.0012621800000000, 0.0016685500000000 ] - [ -0.0027771900000000, -0.0013410700000000, 0.0006152800000000 ] - [ -0.0033166300000000, -0.0016269600000000, 0.0020039600000000 ] - [ -0.0004223600000000, -0.0003962200000000, -0.0011361700000000 ] - [ 0.0002341300000000, -0.0001566500000000, -0.0020255100000000 ] - [ -0.0002598800000000, 0.0001539900000000, -0.0016244800000000 ] - [ 0.0002633200000000, -0.0000600000000000, -0.0019469500000000 ] - [ 0.0023853800000000, 0.0036725800000000, -0.0028791300000000 ] - [ 0.0000852300000000, 0.0000821500000000, -0.0018889300000000 ] - [ 0.0005507000000000, -0.0001973600000000, -0.0027035500000000 ] - [ 0.0000727000000000, 0.0000827500000000, -0.0018632100000000 ] - [ -0.0064240200000000, 0.0007734300000000, 0.0048051900000000 ] - [ -0.0000701300000000, -0.0000413200000000, 0.0016950900000000 ] - [ -0.0001790800000000, 0.0001946900000000, 0.0018883300000000 ] - [ -0.0001212800000000, 0.0001468900000000, 0.0018861900000000 ] - [ 0.0647115600000000, -0.0415767800000000, -0.0855049500000000 ] - [ -0.0002402300000000, -0.0001413400000000, 0.0002489700000000 ] - [ 0.0000049300000000, 0.0000599600000000, -0.0001563700000000 ] - [ -0.0001241600000000, -0.0001364900000000, 0.0002606700000000 ] - [ -0.0026878400000000, 0.0002700500000000, -0.0001040100000000 ] - [ -0.0021190700000000, 0.0002963900000000, -0.0065120400000000 ] - [ -0.0021463200000000, 0.0002641000000000, -0.0005552900000000 ] - [ -0.0017059600000000, 0.0002250800000000, -0.0008934000000000 ] - [ -0.0009555700000000, -0.0002452300000000, 0.0016470200000000 ] - [ 0.0001430800000000, 0.0001511300000000, 0.0002496400000000 ] - [ -0.0002492300000000, 0.0002172000000000, 0.0005259300000000 ] - [ 0.0000447200000000, 0.0002512500000000, 0.0002091900000000 ] - [ 0.0028087300000000, -0.0019022700000000, 0.0016319700000000 ] - [ 0.0019111700000000, -0.0001955100000000, 0.0008240100000000 ] - [ 0.0007458700000000, 0.0032105600000000, 0.0037616600000000 ] - [ 0.0019120800000000, -0.0002498400000000, 0.0008366500000000 ] - [ -0.0008636100000000, -0.0009648800000000, -0.0011097400000000 ] - [ -0.0001033200000000, 0.0000267600000000, -0.0006279100000000 ] - [ -0.0002245500000000, 0.0003394200000000, -0.0007114600000000 ] - [ -0.0002568300000000, -0.0003677500000000, -0.0007186900000000 ] - [ -0.0009882300000000, -0.0006148600000000, -0.0012989200000000 ] - [ -0.0030805300000000, -0.0003433400000000, -0.0001313700000000 ] - [ -0.0017559500000000, -0.0001106900000000, -0.0008091300000000 ] - [ -0.0021558400000000, -0.0002145000000000, -0.0005893000000000 ] - [ 0.0000977400000000, 0.0005774100000000, 0.0005445600000000 ] - [ 0.0003706600000000, -0.0000726600000000, -0.0001656300000000 ] - [ 0.0001287900000000, -0.0002417000000000, -0.0001103200000000 ] - [ 0.0003435600000000, 0.0003847000000000, 0.0001404400000000 ] - [ 0.0073745200000000, -0.0030088500000000, -0.0037337100000000 ] - [ 0.0020679300000000, 0.0002947300000000, 0.0006104100000000 ] - [ 0.0019737200000000, -0.0000376400000000, 0.0008049800000000 ] - [ 0.0019744000000000, 0.0003246100000000, 0.0007054700000000 ]- atom: 81 displacement: [ 0.0053278232563963, 0.0000000000000000, -0.0084625232258826 ] forces: - [ 0.0002286900000000, -0.0005103800000000, 0.0019579100000000 ] - [ 0.0024793000000000, -0.0012903900000000, -0.0000807900000000 ] - [ 0.0014159300000000, -0.0007633200000000, 0.0000066900000000 ] - [ 0.0017875700000000, -0.0006342400000000, -0.0002597500000000 ] - [ 0.0006220800000000, -0.0010311600000000, -0.0033454800000000 ] - [ -0.0018294200000000, 0.0007851800000000, 0.0002742700000000 ] - [ -0.0016840000000000, 0.0018463000000000, -0.0004694200000000 ] - [ -0.0016915000000000, 0.0007782300000000, 0.0002199600000000 ] - [ 0.0036837500000000, 0.0007651200000000, -0.0041041500000000 ] - [ 0.0007300300000000, 0.0008348100000000, -0.0001940800000000 ] - [ 0.0023265600000000, 0.0012382700000000, -0.0004638100000000 ] - [ 0.0013987300000000, 0.0009961500000000, -0.0001865900000000 ] - [ -0.0016377500000000, 0.0004827200000000, 0.0013975200000000 ] - [ -0.0014518600000000, -0.0008936300000000, 0.0002011700000000 ] - [ -0.0024401300000000, -0.0021284100000000, 0.0010084700000000 ] - [ -0.0014428200000000, -0.0008621400000000, 0.0002417200000000 ] - [ -0.0028293100000000, -0.0029827200000000, 0.0005304500000000 ] - [ -0.0049599200000000, -0.0023806800000000, 0.0001817200000000 ] - [ -0.0028631100000000, -0.0027675800000000, 0.0009126000000000 ] - [ -0.0030215400000000, -0.0034471400000000, 0.0012434600000000 ] - [ -0.0026035300000000, 0.0015260000000000, -0.0019521100000000 ] - [ -0.0019796900000000, 0.0019824700000000, -0.0025477100000000 ] - [ -0.0030092300000000, 0.0026484000000000, -0.0020077700000000 ] - [ -0.0016555400000000, 0.0020204300000000, -0.0034696000000000 ] - [ 0.0767124000000000, -0.0404639300000000, -0.0609263800000000 ] - [ 0.0021213400000000, 0.0017323800000000, 0.0021885000000000 ] - [ 0.0023111400000000, 0.0019160600000000, 0.0019712500000000 ] - [ 0.0021687400000000, 0.0018635400000000, 0.0022149300000000 ] - [ -0.0027153400000000, 0.0032666800000000, 0.0017462900000000 ] - [ -0.0022647200000000, 0.0027752300000000, 0.0013070100000000 ] - [ -0.0027273600000000, 0.0026760700000000, 0.0018225700000000 ] - [ -0.0012412600000000, 0.0032663800000000, 0.0020150200000000 ] - [ 0.0014762600000000, 0.0022373200000000, 0.0006382100000000 ] - [ 0.0031672000000000, 0.0028805500000000, -0.0012354100000000 ] - [ 0.0026590900000000, 0.0030166600000000, -0.0010042100000000 ] - [ 0.0029024100000000, 0.0030850300000000, -0.0012832600000000 ] - [ -0.0076170600000000, -0.0104499300000000, -0.0224153700000000 ] - [ 0.0024940400000000, -0.0030134100000000, -0.0011886400000000 ] - [ 0.0029301300000000, -0.0030308400000000, -0.0017980000000000 ] - [ 0.0027187200000000, -0.0029646800000000, -0.0012155100000000 ] - [ 0.0006677600000000, -0.0016915200000000, 0.0042204300000000 ] - [ 0.0024216400000000, -0.0019747700000000, 0.0021183900000000 ] - [ 0.0018571300000000, -0.0020952700000000, 0.0025338400000000 ] - [ 0.0023236200000000, -0.0017644800000000, 0.0021574600000000 ] - [ -0.0014468200000000, -0.0012760400000000, -0.0021590800000000 ] - [ -0.0025035400000000, -0.0019389600000000, -0.0012505000000000 ] - [ -0.0019862700000000, -0.0018725500000000, -0.0023046200000000 ] - [ -0.0025013800000000, -0.0016625400000000, -0.0018226700000000 ] - [ -0.0025549200000000, 0.0016746800000000, 0.0010528800000000 ] - [ -0.0037471100000000, 0.0019253300000000, 0.0045232000000000 ] - [ -0.0027454800000000, 0.0014336900000000, 0.0011159600000000 ] - [ -0.0030562000000000, 0.0012451500000000, 0.0015320500000000 ] - [ -0.0013854200000000, 0.0025820800000000, -0.0036936400000000 ] - [ -0.0001801400000000, -0.0000796400000000, 0.0017113100000000 ] - [ -0.0001796200000000, -0.0004012200000000, 0.0018080800000000 ] - [ -0.0001344200000000, -0.0001567500000000, 0.0018912300000000 ] - [ 0.0029099400000000, -0.0001275000000000, -0.0052462100000000 ] - [ 0.0027488300000000, -0.0015078600000000, -0.0015930800000000 ] - [ 0.0029027300000000, -0.0017229300000000, -0.0012593600000000 ] - [ 0.0028797700000000, -0.0014888200000000, -0.0012815600000000 ] - [ 0.0066757000000000, 0.0055636200000000, -0.0005584100000000 ] - [ 0.0030067100000000, 0.0015228500000000, -0.0009993600000000 ] - [ 0.0029938000000000, 0.0011995100000000, -0.0011605400000000 ] - [ 0.0029054300000000, 0.0015974100000000, -0.0011226200000000 ] - [ -0.0032095700000000, -0.0016759600000000, 0.0012837500000000 ] - [ -0.0025413200000000, -0.0017798100000000, 0.0007625900000000 ] - [ -0.0030436900000000, -0.0016952700000000, 0.0018236900000000 ] - [ -0.0025034900000000, -0.0014102600000000, 0.0004264800000000 ] - [ 0.0007228900000000, 0.0001553700000000, -0.0027652800000000 ] - [ 0.0000621400000000, -0.0000825900000000, -0.0018702200000000 ] - [ 0.0005622700000000, -0.0003974900000000, -0.0022743500000000 ] - [ 0.0000346300000000, -0.0001805600000000, -0.0019471600000000 ] - [ -0.0020990500000000, -0.0034628700000000, -0.0010129900000000 ] - [ 0.0002092200000000, 0.0001582300000000, -0.0020053500000000 ] - [ -0.0002552400000000, 0.0004215900000000, -0.0011833200000000 ] - [ 0.0002252400000000, 0.0001564900000000, -0.0020327800000000 ] - [ 0.0060464100000000, -0.0005337400000000, -0.0008890700000000 ] - [ -0.0002261000000000, 0.0002811800000000, 0.0022029600000000 ] - [ -0.0001198800000000, 0.0000442500000000, 0.0020079700000000 ] - [ -0.0001740100000000, 0.0000933900000000, 0.0020084300000000 ] - [ -0.0682871300000000, 0.0436450200000000, 0.0885620200000000 ] - [ 0.0001255900000000, -0.0002189800000000, 0.0002009900000000 ] - [ -0.0001116800000000, -0.0004229200000000, 0.0006045000000000 ] - [ 0.0000131400000000, -0.0002246700000000, 0.0001887200000000 ] - [ -0.0011827300000000, 0.0002454700000000, -0.0013953500000000 ] - [ -0.0016419500000000, 0.0002442100000000, 0.0050342700000000 ] - [ -0.0017234900000000, 0.0002486200000000, -0.0009381800000000 ] - [ -0.0021597000000000, 0.0002894200000000, -0.0006214200000000 ] - [ 0.0008407200000000, 0.0006131700000000, -0.0012053500000000 ] - [ -0.0002540300000000, 0.0002100400000000, 0.0001992700000000 ] - [ 0.0001495600000000, 0.0001401700000000, -0.0000795600000000 ] - [ -0.0001469600000000, 0.0001077300000000, 0.0002402100000000 ] - [ 0.0010638500000000, 0.0013836100000000, -0.0001289400000000 ] - [ 0.0019533000000000, -0.0003147100000000, 0.0006615300000000 ] - [ 0.0031258000000000, -0.0037360100000000, -0.0022761800000000 ] - [ 0.0019537500000000, -0.0002585200000000, 0.0006549400000000 ] - [ 0.0009553900000000, 0.0006064500000000, 0.0006553800000000 ] - [ 0.0002442000000000, -0.0003926000000000, 0.0001884600000000 ] - [ 0.0003313600000000, -0.0007030800000000, 0.0002564900000000 ] - [ 0.0003769200000000, 0.0000076600000000, 0.0002723100000000 ] - [ -0.0028821500000000, 0.0001116600000000, -0.0001864500000000 ] - [ -0.0007726100000000, -0.0001633300000000, -0.0013750300000000 ] - [ -0.0021099500000000, -0.0004022300000000, -0.0006868900000000 ] - [ -0.0017120800000000, -0.0002998000000000, -0.0008927500000000 ] - [ -0.0000067400000000, -0.0002204200000000, -0.0009986100000000 ] - [ -0.0002420700000000, 0.0004345100000000, -0.0002840900000000 ] - [ -0.0000307700000000, 0.0006019300000000, -0.0003368600000000 ] - [ -0.0002323600000000, -0.0000274000000000, -0.0005923500000000 ] - [ -0.0034587300000000, 0.0034599800000000, 0.0052639400000000 ] - [ 0.0017994700000000, 0.0002162400000000, 0.0008725900000000 ] - [ 0.0018922300000000, 0.0005526000000000, 0.0006939500000000 ] - [ 0.0018986300000000, 0.0001853700000000, 0.0007682200000000 ]- atom: 85 displacement: [ 0.0099999997480003, 0.0000000000000000, 0.0000022449931169 ] forces: - [ 0.0073671000000000, -0.0027569600000000, 0.0009597300000000 ] - [ 0.0006294000000000, -0.0011101100000000, -0.0004423100000000 ] - [ 0.0028420400000000, -0.0013482700000000, -0.0007625400000000 ] - [ 0.0010223700000000, -0.0005929900000000, -0.0002600100000000 ] - [ -0.0027487500000000, 0.0022631200000000, 0.0003157500000000 ] - [ -0.0022395700000000, -0.0006434100000000, -0.0000613300000000 ] - [ -0.0031789300000000, -0.0002272700000000, 0.0001781000000000 ] - [ -0.0016890800000000, 0.0034852000000000, -0.0013691500000000 ] - [ 0.0012156800000000, 0.0012233900000000, 0.0021358100000000 ] - [ 0.0001935100000000, 0.0012823500000000, -0.0016072400000000 ] - [ 0.0016762700000000, 0.0007152200000000, 0.0001289600000000 ] - [ 0.0014480400000000, 0.0007212000000000, -0.0004563300000000 ] - [ -0.0013707300000000, -0.0007430000000000, 0.0000597200000000 ] - [ -0.0017521300000000, -0.0010355000000000, 0.0002347300000000 ] - [ -0.0009222900000000, -0.0016126400000000, -0.0013779200000000 ] - [ -0.0018696000000000, -0.0004508400000000, 0.0007718600000000 ] - [ -0.0021583700000000, -0.0028891700000000, 0.0019192800000000 ] - [ -0.0031443400000000, -0.0029769800000000, 0.0008821000000000 ] - [ -0.0017015300000000, -0.0042771200000000, 0.0037324500000000 ] - [ -0.0031551000000000, -0.0027982300000000, 0.0006924900000000 ] - [ -0.0016095200000000, 0.0015947100000000, -0.0021417200000000 ] - [ -0.0025426600000000, 0.0017553100000000, -0.0022220500000000 ] - [ 0.0642018500000000, 0.0381330700000000, -0.0459835300000000 ] - [ -0.0031222900000000, 0.0017862400000000, -0.0023235900000000 ] - [ 0.0021178900000000, 0.0019496800000000, 0.0023470300000000 ] - [ 0.0035583100000000, 0.0010006100000000, 0.0005165500000000 ] - [ 0.0022120100000000, 0.0017058800000000, 0.0023207300000000 ] - [ 0.0026283300000000, 0.0017724600000000, 0.0022869600000000 ] - [ -0.0023428100000000, 0.0025491900000000, 0.0016897900000000 ] - [ -0.0031484500000000, 0.0030157900000000, 0.0010769200000000 ] - [ 0.0008390500000000, 0.0011123400000000, -0.0012849200000000 ] - [ -0.0037077500000000, 0.0028982700000000, 0.0008437700000000 ] - [ 0.0020456500000000, 0.0038367800000000, -0.0024971000000000 ] - [ 0.0029256900000000, 0.0027493400000000, 0.0000634500000000 ] - [ 0.0025540300000000, 0.0027105300000000, -0.0017739200000000 ] - [ 0.0029030700000000, 0.0029705100000000, -0.0008596700000000 ] - [ 0.0019976300000000, -0.0029449400000000, -0.0013394900000000 ] - [ 0.0503608900000000, 0.0239970500000000, 0.0446454500000000 ] - [ 0.0025112300000000, -0.0030250600000000, -0.0012548000000000 ] - [ 0.0031404900000000, -0.0034055800000000, -0.0014296900000000 ] - [ 0.0007818400000000, -0.0021584100000000, 0.0017809100000000 ] - [ -0.0010329400000000, -0.0044042200000000, 0.0048011200000000 ] - [ 0.0021094300000000, -0.0019001200000000, 0.0021569800000000 ] - [ 0.0020521300000000, -0.0018207100000000, 0.0022769900000000 ] - [ -0.0017156700000000, -0.0021620900000000, -0.0015739200000000 ] - [ -0.0026256700000000, -0.0018122700000000, -0.0024306100000000 ] - [ -0.0028849200000000, -0.0012592300000000, -0.0010255000000000 ] - [ -0.0025454300000000, -0.0017386400000000, -0.0024835700000000 ] - [ -0.0042557100000000, 0.0034707300000000, 0.0007700800000000 ] - [ -0.0025240100000000, 0.0014817500000000, 0.0013020400000000 ] - [ -0.0063274700000000, 0.0040488000000000, 0.0016318900000000 ] - [ -0.0025079000000000, 0.0014996400000000, 0.0012131800000000 ] - [ -0.0009421600000000, -0.0000756200000000, 0.0018627600000000 ] - [ 0.0000992400000000, -0.0001880100000000, 0.0022340000000000 ] - [ -0.0003302700000000, -0.0003275300000000, 0.0018925500000000 ] - [ -0.0000605900000000, -0.0000326800000000, 0.0019730800000000 ] - [ 0.0035618200000000, -0.0018435300000000, -0.0010430900000000 ] - [ 0.0045165100000000, 0.0023234000000000, -0.0046034400000000 ] - [ 0.0033204200000000, -0.0013204600000000, -0.0010913600000000 ] - [ 0.0026989000000000, -0.0022858500000000, -0.0010743600000000 ] - [ 0.0031805300000000, 0.0016526000000000, -0.0008010300000000 ] - [ 0.0004086000000000, -0.0000828000000000, -0.0026526500000000 ] - [ 0.0029943500000000, 0.0015687700000000, -0.0010867500000000 ] - [ 0.0028110500000000, 0.0015777000000000, -0.0013319800000000 ] - [ -0.0029900300000000, -0.0014436300000000, 0.0010343100000000 ] - [ -0.0027705600000000, -0.0014655300000000, 0.0013752600000000 ] - [ -0.0029525400000000, -0.0018639400000000, -0.0002210100000000 ] - [ -0.0024905200000000, -0.0013401600000000, 0.0019039600000000 ] - [ 0.0000718100000000, -0.0006877700000000, -0.0017868400000000 ] - [ 0.0004768900000000, 0.0001846400000000, -0.0019425500000000 ] - [ 0.0015467400000000, 0.0024182500000000, 0.0004386900000000 ] - [ 0.0012169400000000, -0.0010279900000000, -0.0023109200000000 ] - [ 0.0001049800000000, 0.0000531400000000, -0.0021717700000000 ] - [ 0.0002894900000000, 0.0004810800000000, -0.0017573700000000 ] - [ 0.0006159600000000, 0.0003278900000000, -0.0025282800000000 ] - [ 0.0001725300000000, -0.0006608200000000, -0.0011115900000000 ] - [ 0.0049550800000000, -0.0055883100000000, -0.0001568800000000 ] - [ 0.0005845200000000, 0.0003929800000000, 0.0022969200000000 ] - [ -0.0002463400000000, 0.0006865000000000, 0.0018915400000000 ] - [ 0.0000634700000000, -0.0001325500000000, 0.0020420600000000 ] - [ 0.0007329200000000, -0.0003004300000000, -0.0001681700000000 ] - [ -0.0043475500000000, -0.0045125000000000, -0.0028136200000000 ] - [ 0.0000979600000000, -0.0000245800000000, 0.0000710400000000 ] - [ -0.0004819000000000, -0.0002444200000000, 0.0002275400000000 ] - [ -0.1276387200000000, -0.0452690600000000, 0.0044804000000000 ] - [ -0.0010388700000000, 0.0002902400000000, -0.0006254800000000 ] - [ -0.0021611800000000, 0.0006650000000000, -0.0007897900000000 ] - [ -0.0015702000000000, 0.0002782400000000, -0.0007096200000000 ] - [ 0.0018477900000000, -0.0008205400000000, 0.0025480500000000 ] - [ 0.0006520800000000, 0.0008854300000000, -0.0006916400000000 ] - [ -0.0001299700000000, 0.0004490500000000, 0.0003818600000000 ] - [ 0.0000206400000000, 0.0002270900000000, 0.0000082300000000 ] - [ 0.0022318800000000, -0.0004510500000000, 0.0008751000000000 ] - [ 0.0018690900000000, 0.0001216000000000, 0.0008085600000000 ] - [ 0.0031584800000000, -0.0000176400000000, 0.0007941700000000 ] - [ 0.0163537600000000, -0.0057952500000000, -0.0010894600000000 ] - [ -0.0004536300000000, -0.0006020600000000, -0.0004899100000000 ] - [ 0.0004443100000000, -0.0000452500000000, 0.0000572200000000 ] - [ -0.0069074600000000, 0.0005415000000000, 0.0017386500000000 ] - [ 0.0008802000000000, -0.0004847700000000, 0.0004525100000000 ] - [ -0.0023448800000000, -0.0004494600000000, -0.0017151200000000 ] - [ -0.0013045900000000, -0.0003240800000000, -0.0001483800000000 ] - [ -0.0015155700000000, 0.0000421400000000, -0.0015105900000000 ] - [ -0.0016660100000000, -0.0003295900000000, -0.0004564900000000 ] - [ -0.0012145800000000, -0.0005877200000000, 0.0000113900000000 ] - [ 0.0003788600000000, 0.0002354100000000, -0.0000495200000000 ] - [ -0.0009797100000000, -0.0018502300000000, -0.0022881000000000 ] - [ 0.0004698200000000, 0.0001650000000000, 0.0000129800000000 ] - [ 0.0019948800000000, -0.0000034200000000, 0.0010425400000000 ] - [ 0.0016046800000000, 0.0005227800000000, 0.0006364700000000 ] - [ 0.0019968700000000, 0.0004148400000000, 0.0010393900000000 ] - [ 0.0016035100000000, 0.0003386300000000, 0.0003126500000000 ]- atom: 85 displacement: [ -0.0099999997480003, 0.0000000000000000, -0.0000022449931169 ] forces: - [ -0.0041671300000000, 0.0011154900000000, -0.0013914700000000 ] - [ 0.0026065000000000, -0.0005532800000000, 0.0000145100000000 ] - [ 0.0004024900000000, -0.0003072300000000, 0.0003361500000000 ] - [ 0.0022159600000000, -0.0010717800000000, -0.0001662100000000 ] - [ -0.0004876600000000, -0.0006016800000000, 0.0001113400000000 ] - [ -0.0009992700000000, 0.0023029400000000, 0.0004877900000000 ] - [ -0.0000666700000000, 0.0018845700000000, 0.0002461800000000 ] - [ -0.0015571900000000, -0.0018330300000000, 0.0017962000000000 ] - [ 0.0020229100000000, 0.0004379400000000, -0.0025541600000000 ] - [ 0.0030463200000000, 0.0003787300000000, 0.0011815200000000 ] - [ 0.0015646600000000, 0.0009387200000000, -0.0005555200000000 ] - [ 0.0017852900000000, 0.0009434800000000, 0.0000258600000000 ] - [ -0.0018657800000000, -0.0009219400000000, 0.0003707100000000 ] - [ -0.0014862600000000, -0.0006216200000000, 0.0001940100000000 ] - [ -0.0023070300000000, -0.0000546900000000, 0.0017980900000000 ] - [ -0.0013693800000000, -0.0012077400000000, -0.0003428100000000 ] - [ -0.0034241800000000, -0.0031132000000000, 0.0005988900000000 ] - [ -0.0024486300000000, -0.0030172000000000, 0.0016261700000000 ] - [ -0.0038562500000000, -0.0017339300000000, -0.0012057800000000 ] - [ -0.0024333100000000, -0.0032035700000000, 0.0018232400000000 ] - [ -0.0028549200000000, 0.0020583200000000, -0.0021928600000000 ] - [ -0.0019381900000000, 0.0018909800000000, -0.0021009500000000 ] - [ -0.0667284500000000, -0.0328234100000000, 0.0399193300000000 ] - [ -0.0013480800000000, 0.0018644800000000, -0.0020053900000000 ] - [ 0.0023560300000000, 0.0016995100000000, 0.0019846200000000 ] - [ 0.0008943500000000, 0.0026495700000000, 0.0038111400000000 ] - [ 0.0022579700000000, 0.0019459800000000, 0.0020124800000000 ] - [ 0.0018399200000000, 0.0018822800000000, 0.0020407600000000 ] - [ -0.0032440300000000, 0.0034543800000000, 0.0008278100000000 ] - [ -0.0024388100000000, 0.0029819800000000, 0.0014340700000000 ] - [ -0.0064709400000000, 0.0050611200000000, 0.0039497900000000 ] - [ -0.0018823800000000, 0.0031009800000000, 0.0016698200000000 ] - [ 0.0035414100000000, 0.0021677400000000, -0.0000182100000000 ] - [ 0.0026618600000000, 0.0032510400000000, -0.0025793100000000 ] - [ 0.0030296900000000, 0.0032897100000000, -0.0007462300000000 ] - [ 0.0026836900000000, 0.0030308000000000, -0.0016542200000000 ] - [ 0.0035905700000000, -0.0030540200000000, -0.0011721700000000 ] - [ -0.0464110000000000, -0.0309226800000000, -0.0489438000000000 ] - [ 0.0030813500000000, -0.0029768200000000, -0.0012580700000000 ] - [ 0.0024476100000000, -0.0025949800000000, -0.0010865600000000 ] - [ 0.0036840300000000, -0.0014933200000000, 0.0025493400000000 ] - [ 0.0055049000000000, 0.0007611800000000, -0.0004829000000000 ] - [ 0.0023609300000000, -0.0017551000000000, 0.0021745800000000 ] - [ 0.0024140400000000, -0.0018324800000000, 0.0020554100000000 ] - [ -0.0027556200000000, -0.0014919000000000, -0.0027585200000000 ] - [ -0.0018497400000000, -0.0018354700000000, -0.0018954000000000 ] - [ -0.0015922900000000, -0.0023895400000000, -0.0032959700000000 ] - [ -0.0019221600000000, -0.0019170500000000, -0.0018488200000000 ] - [ -0.0015600600000000, -0.0004319600000000, 0.0016704100000000 ] - [ -0.0032970000000000, 0.0015564700000000, 0.0011328900000000 ] - [ 0.0005029300000000, -0.0010227400000000, 0.0008114500000000 ] - [ -0.0033117900000000, 0.0015379700000000, 0.0012206600000000 ] - [ 0.0006451500000000, -0.0001620400000000, 0.0020198900000000 ] - [ -0.0003937200000000, -0.0000521900000000, 0.0016600500000000 ] - [ 0.0000298100000000, 0.0000849300000000, 0.0020028100000000 ] - [ -0.0002368100000000, -0.0002067200000000, 0.0019255500000000 ] - [ 0.0022598600000000, -0.0011931600000000, -0.0013896100000000 ] - [ 0.0012861400000000, -0.0053914500000000, 0.0021964400000000 ] - [ 0.0025003900000000, -0.0017155700000000, -0.0013421900000000 ] - [ 0.0031238400000000, -0.0007552700000000, -0.0013577900000000 ] - [ 0.0026396500000000, 0.0013835000000000, -0.0016314300000000 ] - [ 0.0054117100000000, 0.0031141600000000, 0.0002099200000000 ] - [ 0.0028291400000000, 0.0014658800000000, -0.0013452800000000 ] - [ 0.0030105700000000, 0.0014601200000000, -0.0011019500000000 ] - [ -0.0028312800000000, -0.0015912000000000, 0.0013972000000000 ] - [ -0.0030482000000000, -0.0015723200000000, 0.0010587100000000 ] - [ -0.0028661100000000, -0.0011695300000000, 0.0026486700000000 ] - [ -0.0033301300000000, -0.0016968800000000, 0.0005299900000000 ] - [ 0.0002171700000000, 0.0004551200000000, -0.0021078300000000 ] - [ -0.0001794600000000, -0.0004258300000000, -0.0019525900000000 ] - [ -0.0012386600000000, -0.0026393600000000, -0.0043146200000000 ] - [ -0.0009194200000000, 0.0007890100000000, -0.0015821400000000 ] - [ 0.0001939800000000, 0.0001868200000000, -0.0017259400000000 ] - [ 0.0000042000000000, -0.0002428200000000, -0.0021357000000000 ] - [ -0.0003158100000000, -0.0000872200000000, -0.0013727400000000 ] - [ 0.0001250600000000, 0.0009032000000000, -0.0027848000000000 ] - [ -0.0052252600000000, 0.0057907100000000, 0.0040354700000000 ] - [ -0.0008806000000000, -0.0001553100000000, 0.0015999000000000 ] - [ -0.0000542100000000, -0.0004423700000000, 0.0020066500000000 ] - [ -0.0003573300000000, 0.0003739200000000, 0.0018525900000000 ] - [ -0.0008533300000000, -0.0000604600000000, 0.0006151800000000 ] - [ 0.0042966600000000, 0.0041334900000000, 0.0032042900000000 ] - [ -0.0002065800000000, -0.0003333500000000, 0.0003772700000000 ] - [ 0.0003721400000000, -0.0001157200000000, 0.0002246400000000 ] - [ 0.1236650000000000, 0.0448037000000000, -0.0024143600000000 ] - [ -0.0028279200000000, 0.0002231000000000, -0.0008750500000000 ] - [ -0.0017089000000000, -0.0001508000000000, -0.0007009200000000 ] - [ -0.0022970300000000, 0.0002352600000000, -0.0008041000000000 ] - [ -0.0019580600000000, 0.0011661000000000, -0.0020857100000000 ] - [ -0.0007674300000000, -0.0005273900000000, 0.0011445900000000 ] - [ 0.0000281300000000, -0.0000866500000000, 0.0000641300000000 ] - [ -0.0001252600000000, 0.0001335100000000, 0.0004405800000000 ] - [ 0.0016322600000000, -0.0000614200000000, 0.0006225100000000 ] - [ 0.0019974100000000, -0.0006328500000000, 0.0006795300000000 ] - [ 0.0007077000000000, -0.0004978100000000, 0.0007097300000000 ] - [ -0.0126707600000000, 0.0053615500000000, 0.0025738400000000 ] - [ 0.0005506700000000, 0.0002423900000000, 0.0000420200000000 ] - [ -0.0003039000000000, -0.0003189400000000, -0.0005042000000000 ] - [ 0.0069963200000000, -0.0008078800000000, -0.0023058300000000 ] - [ -0.0007605000000000, 0.0001247900000000, -0.0009005900000000 ] - [ -0.0015213000000000, -0.0000639000000000, 0.0002246100000000 ] - [ -0.0025585600000000, -0.0001889000000000, -0.0013555000000000 ] - [ -0.0023456100000000, -0.0005498800000000, 0.0000093400000000 ] - [ -0.0022018100000000, -0.0001816300000000, -0.0010223500000000 ] - [ 0.0013167500000000, 0.0009476000000000, -0.0004626700000000 ] - [ -0.0002528800000000, 0.0001256200000000, -0.0003988200000000 ] - [ 0.0010607300000000, 0.0021928300000000, 0.0018121800000000 ] - [ -0.0003575000000000, 0.0001954800000000, -0.0004606300000000 ] - [ 0.0018698600000000, 0.0005195600000000, 0.0004606000000000 ] - [ 0.0022663700000000, -0.0000138800000000, 0.0008468700000000 ] - [ 0.0018704700000000, 0.0001004600000000, 0.0004577500000000 ] - [ 0.0022659800000000, 0.0001738700000000, 0.0011619700000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015322100000000, 0.0128478100000000, -0.0057739300000000 ] - [ 0.0015830300000000, -0.0006503600000000, -0.0002648300000000 ] - [ 0.0012435500000000, -0.0027440600000000, -0.0006675500000000 ] - [ 0.0016872100000000, -0.0010033800000000, -0.0001505100000000 ] - [ -0.0011472800000000, 0.0005688100000000, 0.0001276500000000 ] - [ -0.0027153500000000, -0.0001383000000000, -0.0000846500000000 ] - [ -0.0027244700000000, 0.0002679300000000, -0.0000279300000000 ] - [ -0.0002919500000000, 0.0006564200000000, 0.0008285000000000 ] - [ 0.0012977000000000, 0.0026498100000000, 0.0001964600000000 ] - [ 0.0009261100000000, 0.0018725000000000, -0.0005224600000000 ] - [ 0.0015879900000000, -0.0000404100000000, -0.0003169000000000 ] - [ 0.0017360000000000, 0.0002665600000000, -0.0001405700000000 ] - [ -0.0014208600000000, -0.0017773500000000, 0.0006542000000000 ] - [ -0.0016788800000000, -0.0013932900000000, 0.0001078600000000 ] - [ -0.0021322200000000, 0.0007346500000000, -0.0006383300000000 ] - [ -0.0013184500000000, -0.0002635800000000, 0.0003986500000000 ] - [ -0.0025222100000000, -0.0033564100000000, 0.0009159100000000 ] - [ -0.0027391200000000, -0.0031370100000000, 0.0013393700000000 ] - [ -0.0026392600000000, -0.0036478800000000, 0.0028036300000000 ] - [ -0.0029394400000000, -0.0028940700000000, 0.0012038300000000 ] - [ -0.0020160700000000, 0.0003726600000000, -0.0022349700000000 ] - [ -0.0023435000000000, 0.0015122000000000, -0.0021394800000000 ] - [ 0.0390102900000000, 0.0374755500000000, -0.0352476100000000 ] - [ -0.0021421100000000, 0.0021525700000000, -0.0021469600000000 ] - [ 0.0023323300000000, 0.0018064500000000, 0.0025106000000000 ] - [ 0.0028024900000000, 0.0014300300000000, 0.0005613000000000 ] - [ 0.0021000700000000, 0.0015419200000000, 0.0019890500000000 ] - [ 0.0025960600000000, 0.0012909200000000, 0.0029163700000000 ] - [ -0.0033203100000000, 0.0016075300000000, 0.0010198800000000 ] - [ -0.0027651000000000, 0.0028037800000000, 0.0012114900000000 ] - [ -0.0031014600000000, 0.0103715500000000, 0.0044255600000000 ] - [ -0.0028892400000000, 0.0031872800000000, 0.0012458000000000 ] - [ 0.0030140600000000, 0.0030170200000000, -0.0009150500000000 ] - [ 0.0022958700000000, 0.0036909900000000, -0.0010710200000000 ] - [ 0.0026930700000000, 0.0025823400000000, -0.0014342600000000 ] - [ 0.0031373100000000, 0.0024510300000000, -0.0010369900000000 ] - [ 0.0028619300000000, -0.0026039000000000, -0.0011296000000000 ] - [ 0.0182879500000000, 0.0187672500000000, 0.0176440800000000 ] - [ 0.0027149600000000, -0.0033355100000000, -0.0013752700000000 ] - [ 0.0027270700000000, -0.0044184100000000, -0.0015393600000000 ] - [ 0.0024909100000000, -0.0004998900000000, 0.0018314600000000 ] - [ 0.0023314200000000, -0.0001486800000000, 0.0014153300000000 ] - [ 0.0022487800000000, -0.0026462600000000, 0.0021857400000000 ] - [ 0.0021383800000000, -0.0026218000000000, 0.0023489700000000 ] - [ -0.0027067800000000, -0.0020086100000000, -0.0011674300000000 ] - [ -0.0022233100000000, -0.0019475900000000, -0.0023493800000000 ] - [ -0.0011101800000000, -0.0023619500000000, -0.0030910800000000 ] - [ -0.0022180500000000, -0.0017602500000000, -0.0021297000000000 ] - [ -0.0028757100000000, 0.0049724500000000, 0.0021920900000000 ] - [ -0.0029344200000000, 0.0015536300000000, 0.0011619500000000 ] - [ -0.0055664000000000, 0.0076874800000000, -0.0001999300000000 ] - [ -0.0028387100000000, 0.0015014900000000, 0.0012859900000000 ] - [ 0.0000373600000000, -0.0010256600000000, 0.0004532600000000 ] - [ -0.0001967500000000, -0.0004507700000000, 0.0021955500000000 ] - [ 0.0000128200000000, 0.0007161000000000, 0.0019945600000000 ] - [ -0.0001892400000000, 0.0001604800000000, 0.0018549600000000 ] - [ 0.0027839400000000, -0.0016578100000000, -0.0011888100000000 ] - [ 0.0060000400000000, 0.0001915000000000, -0.0031617200000000 ] - [ 0.0030792800000000, -0.0012858300000000, -0.0011809300000000 ] - [ 0.0023869400000000, -0.0005874600000000, -0.0011785900000000 ] - [ 0.0029350000000000, 0.0011928600000000, -0.0012733400000000 ] - [ 0.0018102400000000, -0.0000506100000000, -0.0018706200000000 ] - [ 0.0029516100000000, 0.0017865200000000, -0.0012048000000000 ] - [ 0.0030014400000000, 0.0020369600000000, -0.0011677600000000 ] - [ -0.0027170400000000, -0.0010344700000000, 0.0011646400000000 ] - [ -0.0029339300000000, -0.0012578700000000, 0.0011860500000000 ] - [ -0.0032991700000000, -0.0022753800000000, 0.0014750400000000 ] - [ -0.0028702000000000, -0.0018946200000000, 0.0012932100000000 ] - [ -0.0012474700000000, 0.0015548900000000, -0.0017210900000000 ] - [ 0.0003728300000000, 0.0001403200000000, -0.0019457600000000 ] - [ 0.0016716800000000, 0.0011789900000000, -0.0002151000000000 ] - [ -0.0000132200000000, -0.0001987800000000, -0.0019715500000000 ] - [ 0.0000997000000000, 0.0004281000000000, -0.0020923500000000 ] - [ 0.0003026600000000, 0.0005504400000000, -0.0017737000000000 ] - [ 0.0006083400000000, -0.0003011200000000, -0.0019391100000000 ] - [ -0.0000647900000000, -0.0003942500000000, -0.0020935200000000 ] - [ -0.0017150700000000, -0.0013999600000000, 0.0030000100000000 ] - [ 0.0000748200000000, -0.0002825400000000, 0.0017497200000000 ] - [ -0.0000073300000000, 0.0008170700000000, 0.0019499100000000 ] - [ -0.0002908900000000, 0.0003745200000000, 0.0019595600000000 ] - [ -0.0002626600000000, -0.0004432700000000, 0.0001120800000000 ] - [ 0.0020504600000000, -0.0041040200000000, 0.0015517200000000 ] - [ 0.0000827200000000, 0.0001320600000000, 0.0003213400000000 ] - [ -0.0005883400000000, 0.0004200100000000, -0.0001450100000000 ] - [ -0.0473641900000000, -0.0786517800000000, 0.0153771400000000 ] - [ -0.0018989400000000, 0.0000085400000000, -0.0007391300000000 ] - [ -0.0015281100000000, 0.0017295200000000, -0.0006831800000000 ] - [ -0.0019113700000000, 0.0005042400000000, -0.0007665700000000 ] - [ -0.0017815000000000, -0.0014611000000000, -0.0004350200000000 ] - [ 0.0000537800000000, -0.0003615300000000, 0.0003999500000000 ] - [ 0.0002029300000000, 0.0008959800000000, 0.0002108900000000 ] - [ -0.0001933400000000, 0.0005733300000000, 0.0000856000000000 ] - [ 0.0017395100000000, 0.0000937000000000, 0.0007697000000000 ] - [ 0.0023080900000000, 0.0007494500000000, 0.0008659500000000 ] - [ 0.0021729400000000, -0.0006787500000000, 0.0008939700000000 ] - [ -0.0036272200000000, -0.0042000000000000, -0.0021409200000000 ] - [ -0.0002509500000000, 0.0002041800000000, -0.0000652700000000 ] - [ 0.0002784600000000, 0.0000964200000000, -0.0001754900000000 ] - [ -0.0018101500000000, -0.0048205800000000, 0.0023575000000000 ] - [ -0.0001725800000000, -0.0004473800000000, -0.0004156900000000 ] - [ -0.0017446800000000, -0.0006175000000000, -0.0010588700000000 ] - [ -0.0018637800000000, -0.0001988000000000, -0.0006800300000000 ] - [ -0.0022290500000000, 0.0002950200000000, -0.0007510100000000 ] - [ -0.0018584900000000, -0.0001880500000000, -0.0007185400000000 ] - [ 0.0012124300000000, 0.0022983800000000, -0.0014243700000000 ] - [ 0.0001035700000000, 0.0003016100000000, -0.0001268800000000 ] - [ -0.0001518800000000, 0.0031189100000000, 0.0037659700000000 ] - [ -0.0000397200000000, 0.0000830000000000, -0.0002773200000000 ] - [ 0.0017784300000000, 0.0003281600000000, 0.0005424600000000 ] - [ 0.0018531800000000, 0.0003695600000000, 0.0011257400000000 ] - [ 0.0021966500000000, 0.0003275200000000, 0.0010006500000000 ] - [ 0.0016687000000000, 0.0003699400000000, 0.0001989300000000 ]- atom: 85 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0050388500000000, -0.0151777700000000, 0.0058135600000000 ] - [ 0.0016503600000000, -0.0010167900000000, -0.0001640800000000 ] - [ 0.0019964800000000, 0.0010915400000000, 0.0002389100000000 ] - [ 0.0015496100000000, -0.0006585200000000, -0.0002761100000000 ] - [ -0.0020909400000000, 0.0010878100000000, 0.0003017700000000 ] - [ -0.0005177100000000, 0.0017914500000000, 0.0005178700000000 ] - [ -0.0005133100000000, 0.0013922600000000, 0.0004540400000000 ] - [ -0.0029499700000000, 0.0010115100000000, -0.0004073600000000 ] - [ 0.0019537600000000, -0.0009954900000000, -0.0006217500000000 ] - [ 0.0023071400000000, -0.0002134600000000, 0.0000916900000000 ] - [ 0.0016534900000000, 0.0016972300000000, -0.0001096300000000 ] - [ 0.0014973700000000, 0.0013991300000000, -0.0002896500000000 ] - [ -0.0018193700000000, 0.0001190500000000, -0.0002312700000000 ] - [ -0.0015591900000000, -0.0002645800000000, 0.0003211300000000 ] - [ -0.0011047200000000, -0.0024071200000000, 0.0010629400000000 ] - [ -0.0019221500000000, -0.0013928700000000, 0.0000286600000000 ] - [ -0.0030596400000000, -0.0026495200000000, 0.0016063900000000 ] - [ -0.0028571600000000, -0.0028581700000000, 0.0011665400000000 ] - [ -0.0029390100000000, -0.0023564700000000, -0.0002811300000000 ] - [ -0.0026522500000000, -0.0031063300000000, 0.0013088600000000 ] - [ -0.0024521300000000, 0.0032869000000000, -0.0020954400000000 ] - [ -0.0021374400000000, 0.0021341000000000, -0.0021835900000000 ] - [ -0.0425322500000000, -0.0335234900000000, 0.0302970600000000 ] - [ -0.0023326100000000, 0.0014968300000000, -0.0021833600000000 ] - [ 0.0021395400000000, 0.0018430300000000, 0.0018154000000000 ] - [ 0.0016615900000000, 0.0022143600000000, 0.0037672700000000 ] - [ 0.0023683600000000, 0.0021101000000000, 0.0023425100000000 ] - [ 0.0018730300000000, 0.0023656300000000, 0.0014183400000000 ] - [ -0.0022577800000000, 0.0044022600000000, 0.0015023600000000 ] - [ -0.0028241000000000, 0.0031928600000000, 0.0012981100000000 ] - [ -0.0027119300000000, -0.0040943800000000, -0.0017103800000000 ] - [ -0.0027012300000000, 0.0028113700000000, 0.0012668900000000 ] - [ 0.0025679600000000, 0.0029831300000000, -0.0016031300000000 ] - [ 0.0033001700000000, 0.0023017100000000, -0.0014449000000000 ] - [ 0.0028891900000000, 0.0034207600000000, -0.0010854400000000 ] - [ 0.0024498900000000, 0.0035524000000000, -0.0014767800000000 ] - [ 0.0027238300000000, -0.0033984100000000, -0.0013851100000000 ] - [ -0.0128960100000000, -0.0246124600000000, -0.0202063400000000 ] - [ 0.0028762400000000, -0.0026651700000000, -0.0011379100000000 ] - [ 0.0028661400000000, -0.0015833300000000, -0.0009749800000000 ] - [ 0.0019755700000000, -0.0031549200000000, 0.0025013300000000 ] - [ 0.0021262900000000, -0.0035269000000000, 0.0029240600000000 ] - [ 0.0022180300000000, -0.0010017900000000, 0.0021457300000000 ] - [ 0.0023300300000000, -0.0010289300000000, 0.0019824900000000 ] - [ -0.0017529000000000, -0.0016468700000000, -0.0031729200000000 ] - [ -0.0022537200000000, -0.0017022400000000, -0.0019764400000000 ] - [ -0.0033557400000000, -0.0012905400000000, -0.0012352400000000 ] - [ -0.0022510900000000, -0.0018931100000000, -0.0022032200000000 ] - [ -0.0029523800000000, -0.0019524600000000, 0.0002273100000000 ] - [ -0.0028860200000000, 0.0014845800000000, 0.0012743400000000 ] - [ -0.0002597400000000, -0.0046041400000000, 0.0026110200000000 ] - [ -0.0029807100000000, 0.0015345100000000, 0.0011486000000000 ] - [ -0.0003403700000000, 0.0007917000000000, 0.0034507500000000 ] - [ -0.0000966400000000, 0.0002112800000000, 0.0016994200000000 ] - [ -0.0003138500000000, -0.0009606800000000, 0.0019016300000000 ] - [ -0.0001086000000000, -0.0004013800000000, 0.0020429400000000 ] - [ 0.0030389300000000, -0.0013770200000000, -0.0012434100000000 ] - [ -0.0002108200000000, -0.0032366600000000, 0.0007338800000000 ] - [ 0.0027420900000000, -0.0017531600000000, -0.0012528700000000 ] - [ 0.0034350400000000, -0.0024600400000000, -0.0012544700000000 ] - [ 0.0028874600000000, 0.0018443400000000, -0.0011574400000000 ] - [ 0.0040024300000000, 0.0030894600000000, -0.0005386700000000 ] - [ 0.0028725800000000, 0.0012465200000000, -0.0012264300000000 ] - [ 0.0028196000000000, 0.0009988900000000, -0.0012677800000000 ] - [ -0.0031076200000000, -0.0020025400000000, 0.0012679300000000 ] - [ -0.0028835100000000, -0.0017813800000000, 0.0012493600000000 ] - [ -0.0025248900000000, -0.0007611800000000, 0.0009536300000000 ] - [ -0.0029494500000000, -0.0011425800000000, 0.0011410300000000 ] - [ 0.0015603000000000, -0.0018135400000000, -0.0021800700000000 ] - [ -0.0000766600000000, -0.0003815500000000, -0.0019487200000000 ] - [ -0.0013697900000000, -0.0014183000000000, -0.0036790300000000 ] - [ 0.0003164100000000, -0.0000472600000000, -0.0019238600000000 ] - [ 0.0001998900000000, -0.0001894700000000, -0.0018029000000000 ] - [ -0.0000087000000000, -0.0003100100000000, -0.0021206900000000 ] - [ -0.0003093100000000, 0.0005425300000000, -0.0019577900000000 ] - [ 0.0003644600000000, 0.0006285300000000, -0.0017960100000000 ] - [ 0.0014251200000000, 0.0016600600000000, 0.0008856700000000 ] - [ -0.0003694800000000, 0.0005240800000000, 0.0021481700000000 ] - [ -0.0002920000000000, -0.0005776000000000, 0.0019468100000000 ] - [ -0.0000031000000000, -0.0001364900000000, 0.0019348200000000 ] - [ 0.0001449400000000, 0.0000837400000000, 0.0003389300000000 ] - [ -0.0022285700000000, 0.0037089400000000, -0.0012064100000000 ] - [ -0.0001904000000000, -0.0004922800000000, 0.0001285700000000 ] - [ 0.0004749300000000, -0.0007833200000000, 0.0005957700000000 ] - [ 0.0426788100000000, 0.0792713400000000, -0.0167001500000000 ] - [ -0.0019661800000000, 0.0005050200000000, -0.0007601000000000 ] - [ -0.0023432900000000, -0.0012192400000000, -0.0008076100000000 ] - [ -0.0019550700000000, 0.0000071900000000, -0.0007469100000000 ] - [ 0.0016803800000000, 0.0018348900000000, 0.0008876100000000 ] - [ -0.0001668100000000, 0.0007279500000000, 0.0000487000000000 ] - [ -0.0003050600000000, -0.0005388600000000, 0.0002379700000000 ] - [ 0.0000892100000000, -0.0002151000000000, 0.0003637600000000 ] - [ 0.0021295900000000, -0.0006075200000000, 0.0007260300000000 ] - [ 0.0015536600000000, -0.0012626500000000, 0.0006190800000000 ] - [ 0.0016926400000000, 0.0001644100000000, 0.0006085000000000 ] - [ 0.0075272800000000, 0.0036570000000000, 0.0036268300000000 ] - [ 0.0003496700000000, -0.0005631700000000, -0.0003861500000000 ] - [ -0.0001396300000000, -0.0004613600000000, -0.0002713500000000 ] - [ 0.0019859800000000, 0.0044227900000000, -0.0028894300000000 ] - [ 0.0002964400000000, 0.0000847400000000, -0.0000285700000000 ] - [ -0.0021292100000000, 0.0001067100000000, -0.0004337400000000 ] - [ -0.0019982600000000, -0.0003131300000000, -0.0008267200000000 ] - [ -0.0016381100000000, -0.0008079200000000, -0.0007470700000000 ] - [ -0.0020086400000000, -0.0003260000000000, -0.0007618000000000 ] - [ -0.0011327300000000, -0.0019618000000000, 0.0009817500000000 ] - [ 0.0000230100000000, 0.0000602000000000, -0.0003213900000000 ] - [ 0.0002499000000000, -0.0027503100000000, -0.0041918100000000 ] - [ 0.0001535700000000, 0.0002760100000000, -0.0001698700000000 ] - [ 0.0020909300000000, 0.0001885000000000, 0.0009662200000000 ] - [ 0.0020142100000000, 0.0001426700000000, 0.0003565700000000 ] - [ 0.0016733100000000, 0.0001866000000000, 0.0005020500000000 ] - [ 0.0022042500000000, 0.0001391900000000, 0.0012757600000000 ]- atom: 85 displacement: [ -0.0053278232563963, 0.0000000000000000, 0.0084625232258826 ] forces: - [ 0.0002052100000000, -0.0043071600000000, 0.0043705100000000 ] - [ 0.0020261700000000, -0.0007815800000000, -0.0002709000000000 ] - [ 0.0008670200000000, -0.0010789000000000, 0.0010016600000000 ] - [ 0.0019211100000000, -0.0009116400000000, -0.0002878400000000 ] - [ -0.0006695300000000, -0.0002022300000000, 0.0002974200000000 ] - [ -0.0016273100000000, 0.0009595300000000, 0.0010828800000000 ] - [ -0.0001968400000000, 0.0017388500000000, 0.0006435800000000 ] - [ -0.0018215200000000, -0.0007918300000000, 0.0016415600000000 ] - [ 0.0033690000000000, 0.0002267000000000, -0.0023606800000000 ] - [ 0.0012383400000000, 0.0010352400000000, 0.0000164400000000 ] - [ 0.0018006500000000, 0.0008049700000000, -0.0005664600000000 ] - [ 0.0014637900000000, 0.0008980800000000, -0.0001414900000000 ] - [ -0.0019118700000000, -0.0006745000000000, 0.0001455800000000 ] - [ -0.0015330800000000, -0.0008962100000000, -0.0000073700000000 ] - [ -0.0033736800000000, -0.0011987000000000, -0.0005509900000000 ] - [ -0.0016626900000000, -0.0005153800000000, -0.0009097000000000 ] - [ -0.0027295100000000, -0.0033087800000000, 0.0008575900000000 ] - [ -0.0028739700000000, -0.0029723800000000, 0.0012857800000000 ] - [ -0.0031351200000000, -0.0012996100000000, -0.0013619700000000 ] - [ -0.0028135300000000, -0.0031120700000000, 0.0014345000000000 ] - [ -0.0023972600000000, 0.0018309200000000, -0.0019297000000000 ] - [ -0.0021185800000000, 0.0018592300000000, -0.0021588000000000 ] - [ -0.0717358000000000, -0.0405021100000000, 0.0596357700000000 ] - [ -0.0018206400000000, 0.0018569900000000, -0.0021487900000000 ] - [ 0.0021981000000000, 0.0020835400000000, 0.0014835800000000 ] - [ 0.0015644200000000, 0.0007728300000000, 0.0016617200000000 ] - [ 0.0022319300000000, 0.0018209300000000, 0.0018636000000000 ] - [ 0.0019145400000000, 0.0021507500000000, 0.0019031500000000 ] - [ -0.0029100000000000, 0.0035373100000000, 0.0016559200000000 ] - [ -0.0026970300000000, 0.0029799500000000, 0.0012516300000000 ] - [ -0.0030657400000000, 0.0040377300000000, 0.0061960700000000 ] - [ -0.0024516000000000, 0.0030033000000000, 0.0013345100000000 ] - [ 0.0025959000000000, 0.0030053700000000, -0.0012857600000000 ] - [ 0.0033857300000000, 0.0028820100000000, -0.0027010100000000 ] - [ 0.0027385900000000, 0.0031211600000000, -0.0010297300000000 ] - [ 0.0030550200000000, 0.0030856100000000, -0.0015557000000000 ] - [ 0.0031473500000000, -0.0030771000000000, -0.0013543100000000 ] - [ 0.0078493500000000, 0.0032123600000000, 0.0222153000000000 ] - [ 0.0029131500000000, -0.0029810800000000, -0.0013230400000000 ] - [ 0.0024872800000000, -0.0026022200000000, -0.0008766300000000 ] - [ 0.0022710600000000, -0.0018333800000000, 0.0032800600000000 ] - [ 0.0045633900000000, -0.0006146100000000, 0.0003430900000000 ] - [ 0.0021891000000000, -0.0016037700000000, 0.0022853000000000 ] - [ 0.0024509500000000, -0.0019792800000000, 0.0021245700000000 ] - [ -0.0018355700000000, -0.0013861700000000, -0.0029657000000000 ] - [ -0.0023292900000000, -0.0018654600000000, -0.0021223600000000 ] - [ -0.0004690700000000, -0.0025852300000000, -0.0038381200000000 ] - [ -0.0022940100000000, -0.0017800200000000, -0.0021190300000000 ] - [ -0.0026350100000000, 0.0018193600000000, 0.0005861900000000 ] - [ -0.0030805600000000, 0.0015109000000000, 0.0012733200000000 ] - [ 0.0002886400000000, -0.0024359400000000, 0.0004902900000000 ] - [ -0.0031299200000000, 0.0015137300000000, 0.0013042400000000 ] - [ -0.0001440700000000, -0.0010406300000000, 0.0045494500000000 ] - [ -0.0000842900000000, -0.0000218000000000, 0.0020562000000000 ] - [ 0.0000243200000000, 0.0002598800000000, 0.0020373000000000 ] - [ -0.0001501000000000, -0.0001681400000000, 0.0020122000000000 ] - [ 0.0027337300000000, -0.0014347400000000, -0.0013764600000000 ] - [ 0.0009769900000000, -0.0040166200000000, -0.0000687700000000 ] - [ 0.0027443300000000, -0.0016886100000000, -0.0012967500000000 ] - [ 0.0028644200000000, -0.0004617500000000, -0.0016979700000000 ] - [ 0.0029555100000000, 0.0014812600000000, -0.0011517300000000 ] - [ 0.0030947600000000, 0.0027709000000000, 0.0036986100000000 ] - [ 0.0029394100000000, 0.0014901900000000, -0.0012340000000000 ] - [ 0.0028656600000000, 0.0014970200000000, -0.0011030200000000 ] - [ -0.0030603600000000, -0.0015645000000000, 0.0014139500000000 ] - [ -0.0028563100000000, -0.0015718000000000, 0.0011654300000000 ] - [ -0.0036016500000000, -0.0016939100000000, 0.0024834700000000 ] - [ -0.0028078700000000, -0.0014811000000000, 0.0010115800000000 ] - [ 0.0010195100000000, -0.0007407700000000, -0.0024097500000000 ] - [ -0.0000671700000000, -0.0002579100000000, -0.0019083100000000 ] - [ -0.0003546100000000, -0.0012681500000000, -0.0037667900000000 ] - [ -0.0003758200000000, 0.0002449800000000, -0.0016890700000000 ] - [ 0.0000879500000000, 0.0001349400000000, -0.0017002900000000 ] - [ 0.0002256200000000, 0.0001378400000000, -0.0019989400000000 ] - [ -0.0004307600000000, -0.0000081100000000, -0.0010827700000000 ] - [ 0.0005245400000000, 0.0000534600000000, -0.0021000300000000 ] - [ -0.0046115000000000, 0.0052020200000000, 0.0026747000000000 ] - [ -0.0003261700000000, -0.0001151300000000, 0.0015737400000000 ] - [ -0.0001753700000000, -0.0002755800000000, 0.0018705000000000 ] - [ -0.0002295100000000, 0.0002381300000000, 0.0018777300000000 ] - [ -0.0008114500000000, -0.0000548200000000, 0.0008733500000000 ] - [ 0.0037370800000000, 0.0001056600000000, -0.0030293600000000 ] - [ -0.0002159300000000, -0.0002624500000000, 0.0004441000000000 ] - [ 0.0003825200000000, -0.0003081200000000, 0.0002203800000000 ] - [ 0.0665133700000000, 0.0364430900000000, -0.0881971500000000 ] - [ -0.0023028200000000, 0.0002436900000000, -0.0007098600000000 ] - [ -0.0018503100000000, 0.0000918100000000, -0.0011048200000000 ] - [ -0.0020867800000000, 0.0002364700000000, -0.0007305000000000 ] - [ 0.0014352000000000, 0.0004312200000000, 0.0000138800000000 ] - [ -0.0005857100000000, -0.0002090900000000, 0.0012459400000000 ] - [ 0.0000646200000000, 0.0000095400000000, 0.0001249900000000 ] - [ -0.0001843600000000, 0.0001283900000000, 0.0004317700000000 ] - [ 0.0018807700000000, -0.0001345700000000, 0.0006087100000000 ] - [ 0.0020231900000000, -0.0003501800000000, 0.0004118200000000 ] - [ 0.0013181000000000, -0.0002661300000000, 0.0005665700000000 ] - [ -0.0073798700000000, 0.0002659400000000, -0.0037443200000000 ] - [ 0.0001353800000000, 0.0001868700000000, -0.0001372200000000 ] - [ 0.0000510500000000, -0.0002407800000000, -0.0002896000000000 ] - [ 0.0032802500000000, -0.0013271100000000, -0.0061277900000000 ] - [ -0.0002285300000000, -0.0000398400000000, -0.0006185100000000 ] - [ -0.0025392300000000, 0.0001076600000000, 0.0000512200000000 ] - [ -0.0017513100000000, -0.0002809600000000, -0.0007412500000000 ] - [ -0.0027986900000000, -0.0004095700000000, -0.0000182800000000 ] - [ -0.0018374800000000, -0.0002353600000000, -0.0008644600000000 ] - [ -0.0000332800000000, -0.0004338000000000, 0.0000467600000000 ] - [ -0.0000127700000000, 0.0002091000000000, -0.0001803800000000 ] - [ 0.0005389200000000, 0.0048089500000000, 0.0038692300000000 ] - [ 0.0000030300000000, 0.0001379700000000, -0.0001544900000000 ] - [ 0.0021454700000000, 0.0001874800000000, 0.0008374400000000 ] - [ 0.0017430900000000, 0.0005691300000000, 0.0011318800000000 ] - [ 0.0021473400000000, 0.0003549100000000, 0.0008328000000000 ] - [ 0.0020208800000000, -0.0001165300000000, 0.0012972000000000 ]- atom: 85 displacement: [ 0.0053278232563963, 0.0000000000000000, -0.0084625232258826 ] forces: - [ 0.0030522900000000, 0.0026646900000000, -0.0048241900000000 ] - [ 0.0012093900000000, -0.0008822300000000, -0.0001577300000000 ] - [ 0.0023709000000000, -0.0005824800000000, -0.0014227600000000 ] - [ 0.0013174000000000, -0.0007523100000000, -0.0001385500000000 ] - [ -0.0025654700000000, 0.0018630600000000, 0.0001300500000000 ] - [ -0.0016159900000000, 0.0006945500000000, -0.0006526300000000 ] - [ -0.0030509600000000, -0.0000834700000000, -0.0002270500000000 ] - [ -0.0014201700000000, 0.0024477900000000, -0.0012107900000000 ] - [ -0.0001266900000000, 0.0014406300000000, 0.0019384900000000 ] - [ 0.0019937800000000, 0.0006310700000000, -0.0004444700000000 ] - [ 0.0014412600000000, 0.0008457700000000, 0.0001377300000000 ] - [ 0.0017688000000000, 0.0007656900000000, -0.0002890900000000 ] - [ -0.0013257800000000, -0.0009911200000000, 0.0002836900000000 ] - [ -0.0017062200000000, -0.0007624200000000, 0.0004339600000000 ] - [ 0.0001275000000000, -0.0004644400000000, 0.0009719500000000 ] - [ -0.0015736000000000, -0.0011415100000000, 0.0013406200000000 ] - [ -0.0028515000000000, -0.0026951900000000, 0.0016580800000000 ] - [ -0.0027203000000000, -0.0030234900000000, 0.0012222200000000 ] - [ -0.0024239200000000, -0.0047147200000000, 0.0038996200000000 ] - [ -0.0027772300000000, -0.0028889400000000, 0.0010804100000000 ] - [ -0.0020654900000000, 0.0018172200000000, -0.0024031500000000 ] - [ -0.0023614500000000, 0.0017870300000000, -0.0021651100000000 ] - [ 0.0702403400000000, 0.0464611300000000, -0.0659717300000000 ] - [ -0.0026501000000000, 0.0017955200000000, -0.0021816100000000 ] - [ 0.0022719100000000, 0.0015703300000000, 0.0028434400000000 ] - [ 0.0029063900000000, 0.0028777800000000, 0.0026574300000000 ] - [ 0.0022346900000000, 0.0018295400000000, 0.0024676000000000 ] - [ 0.0025565900000000, 0.0015030300000000, 0.0024252400000000 ] - [ -0.0026780600000000, 0.0024633100000000, 0.0008635200000000 ] - [ -0.0028918800000000, 0.0030165400000000, 0.0012578500000000 ] - [ -0.0026583500000000, 0.0022127000000000, -0.0034907700000000 ] - [ -0.0031384200000000, 0.0029971100000000, 0.0011787000000000 ] - [ 0.0029899200000000, 0.0029955000000000, -0.0012278800000000 ] - [ 0.0022024900000000, 0.0031210700000000, 0.0001889600000000 ] - [ 0.0028436300000000, 0.0028802600000000, -0.0014900800000000 ] - [ 0.0025350300000000, 0.0029139600000000, -0.0009571400000000 ] - [ 0.0024384300000000, -0.0029226500000000, -0.0011608500000000 ] - [ -0.0022085000000000, -0.0089833600000000, -0.0244067700000000 ] - [ 0.0026768400000000, -0.0030222500000000, -0.0011924400000000 ] - [ 0.0031012900000000, -0.0034013700000000, -0.0016374100000000 ] - [ 0.0022012400000000, -0.0018156800000000, 0.0010482900000000 ] - [ -0.0000923400000000, -0.0030406200000000, 0.0039814800000000 ] - [ 0.0022801700000000, -0.0020504700000000, 0.0020460600000000 ] - [ 0.0020160500000000, -0.0016772200000000, 0.0022087900000000 ] - [ -0.0026330300000000, -0.0022645400000000, -0.0013642400000000 ] - [ -0.0021456900000000, -0.0017837100000000, -0.0022057500000000 ] - [ -0.0039898600000000, -0.0010702000000000, -0.0004953400000000 ] - [ -0.0021735000000000, -0.0018739300000000, -0.0022146700000000 ] - [ -0.0031907600000000, 0.0012432900000000, 0.0018492600000000 ] - [ -0.0027396400000000, 0.0015276700000000, 0.0011623000000000 ] - [ -0.0061229300000000, 0.0054750600000000, 0.0019499000000000 ] - [ -0.0026883900000000, 0.0015231600000000, 0.0011307400000000 ] - [ -0.0001513900000000, 0.0007867300000000, -0.0006332400000000 ] - [ -0.0002113600000000, -0.0002198700000000, 0.0018401100000000 ] - [ -0.0003234400000000, -0.0004967800000000, 0.0018585800000000 ] - [ -0.0001479400000000, -0.0000704300000000, 0.0018861600000000 ] - [ 0.0030872200000000, -0.0016006800000000, -0.0010553000000000 ] - [ 0.0048338500000000, 0.0009670000000000, -0.0023817600000000 ] - [ 0.0030766500000000, -0.0013473400000000, -0.0011358800000000 ] - [ 0.0029544300000000, -0.0025738200000000, -0.0007368700000000 ] - [ 0.0028670100000000, 0.0015536500000000, -0.0012809500000000 ] - [ 0.0027099900000000, 0.0002481900000000, -0.0061612300000000 ] - [ 0.0028848500000000, 0.0015450300000000, -0.0011981600000000 ] - [ 0.0029551300000000, 0.0015425800000000, -0.0013305600000000 ] - [ -0.0027614400000000, -0.0014695200000000, 0.0010180100000000 ] - [ -0.0029613500000000, -0.0014655200000000, 0.0012691800000000 ] - [ -0.0022204900000000, -0.0013425700000000, -0.0000562000000000 ] - [ -0.0030120700000000, -0.0015580300000000, 0.0014215500000000 ] - [ -0.0007206200000000, 0.0004989900000000, -0.0014874000000000 ] - [ 0.0003639700000000, 0.0000177300000000, -0.0019872800000000 ] - [ 0.0006584100000000, 0.0010310600000000, -0.0001287400000000 ] - [ 0.0006757600000000, -0.0004871400000000, -0.0022064000000000 ] - [ 0.0002111000000000, 0.0001056500000000, -0.0021975000000000 ] - [ 0.0000691100000000, 0.0001029300000000, -0.0018942600000000 ] - [ 0.0007333000000000, 0.0002477500000000, -0.0028162500000000 ] - [ -0.0002263100000000, 0.0001823200000000, -0.0017932100000000 ] - [ 0.0043389300000000, -0.0049925400000000, 0.0012207300000000 ] - [ 0.0000325900000000, 0.0003525100000000, 0.0023215800000000 ] - [ -0.0001259600000000, 0.0005206600000000, 0.0020283600000000 ] - [ -0.0000646500000000, 0.0000027100000000, 0.0020161200000000 ] - [ 0.0006943300000000, -0.0003068800000000, -0.0004215600000000 ] - [ -0.0039092000000000, -0.0005589300000000, 0.0034147000000000 ] - [ 0.0001133800000000, -0.0000937600000000, 0.0000054300000000 ] - [ -0.0004933400000000, -0.0000520600000000, 0.0002299600000000 ] - [ -0.0732817700000000, -0.0387089400000000, 0.0884094100000000 ] - [ -0.0015633100000000, 0.0002686100000000, -0.0007889400000000 ] - [ -0.0020177600000000, 0.0004257100000000, -0.0003901100000000 ] - [ -0.0017792000000000, 0.0002774200000000, -0.0007828900000000 ] - [ -0.0015545000000000, -0.0000762200000000, 0.0004320700000000 ] - [ 0.0004709100000000, 0.0005691600000000, -0.0007955100000000 ] - [ -0.0001658100000000, 0.0003515700000000, 0.0003223800000000 ] - [ 0.0000783800000000, 0.0002327900000000, 0.0000166500000000 ] - [ 0.0019861700000000, -0.0003778600000000, 0.0008921000000000 ] - [ 0.0018453800000000, -0.0001579900000000, 0.0010750800000000 ] - [ 0.0025482600000000, -0.0002521700000000, 0.0009420000000000 ] - [ 0.0111819700000000, -0.0007980200000000, 0.0051368500000000 ] - [ -0.0000443800000000, -0.0005444400000000, -0.0003108200000000 ] - [ 0.0000864700000000, -0.0001220700000000, -0.0001576000000000 ] - [ -0.0030852100000000, 0.0010844700000000, 0.0056658300000000 ] - [ 0.0003445700000000, -0.0003213500000000, 0.0001702500000000 ] - [ -0.0013312400000000, -0.0006230500000000, -0.0015438100000000 ] - [ -0.0021121300000000, -0.0002304500000000, -0.0007644400000000 ] - [ -0.0010699200000000, -0.0000970600000000, -0.0014821900000000 ] - [ -0.0020296700000000, -0.0002772500000000, -0.0006156800000000 ] - [ 0.0001367500000000, 0.0008000800000000, -0.0005041400000000 ] - [ 0.0001415700000000, 0.0001534200000000, -0.0002672000000000 ] - [ -0.0004314900000000, -0.0043998700000000, -0.0042851700000000 ] - [ 0.0001096900000000, 0.0002219400000000, -0.0002931400000000 ] - [ 0.0017225400000000, 0.0003282400000000, 0.0006681400000000 ] - [ 0.0021242500000000, -0.0000608400000000, 0.0003542300000000 ] - [ 0.0017242100000000, 0.0001594600000000, 0.0006676300000000 ] - [ 0.0018447300000000, 0.0006289200000000, 0.0001771100000000 ]