# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dcc963eb-1fb2-4ff6-ba7f-50c5ca4dce42/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 SiO2 / Immm (71) / materials id 15078](https://mdr.nims.go.jp/datasets/2c34293e-de51-4d66-a1cd-219595e35d32) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.771155390000000, 7.146049560000000, 9.536869315000001 ] # a - [ 3.771155390000000, -7.146049560000000, 9.536869315000001 ] # b - [ 3.771155390000000, 7.146049560000000, -9.536869315000001 ] # c points: - symbol: O # 1 coordinates: [ 0.797361640000000, 0.620951710000000, 0.823590070000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.202638360000000, 0.026228430000000, 0.823590070000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.202638360000000, 0.379048290000000, 0.176409930000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.797361640000000, 0.973771570000000, 0.176409930000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.561950280000000, 0.344246900000000, 0.217703380000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.438049720000000, 0.655753100000000, 0.782296620000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.873456480000000, 0.655753100000000, 0.217703380000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.126543520000000, 0.344246900000000, 0.782296620000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.136678900000000, 0.062419680000000, 0.427244980000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.863321100000000, 0.290566080000000, 0.925740780000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.364825300000000, 0.937580320000000, 0.074259220000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.863321100000000, 0.937580320000000, 0.572755020000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.136678900000000, 0.709433920000000, 0.074259220000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.635174700000000, 0.062419680000000, 0.925740780000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.364825300000000, 0.290566080000000, 0.427244980000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.789209100000000, 0.000000000000000, 0.789209100000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.210790900000000, 0.000000000000000, 0.210790900000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.749742280000000, 0.249742280000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.250257720000000, 0.750257720000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.587884430000000, 0.429140200000000, 0.659137910000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.412115570000000, 0.071253480000000, 0.841255770000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.229997710000000, 0.570859800000000, 0.158744230000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.770002290000000, 0.928746520000000, 0.340862090000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.412115570000000, 0.570859800000000, 0.340862090000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.587884430000000, 0.928746520000000, 0.158744230000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.770002290000000, 0.429140200000000, 0.841255770000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.229997710000000, 0.071253480000000, 0.659137910000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.013376040000000, 0.104527050000000, 0.908848990000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.986623960000000, 0.895472950000000, 0.091151010000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.804321940000000, 0.895472950000000, 0.908848990000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.195678060000000, 0.104527050000000, 0.091151010000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.635174700000000, 0.709433920000000, 0.572755020000000 ] mass: 15.999400 - symbol: Si # 37 coordinates: [ 0.273668770000000, 0.980074530000000, 0.706405760000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.726331230000000, 0.432736990000000, 0.706405760000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.726331230000000, 0.019925470000000, 0.293594240000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.273668770000000, 0.567263010000000, 0.293594240000000 ] mass: 28.085500 - symbol: Si # 41 coordinates: [ 0.154159800000000, 0.154159800000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 42 coordinates: [ 0.845840200000000, 0.845840200000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 43 coordinates: [ 0.715522390000000, 0.916261470000000, 0.799260920000000 ] mass: 28.085500 - symbol: Si # 44 coordinates: [ 0.284477610000000, 0.083738530000000, 0.200739080000000 ] mass: 28.085500 - symbol: Si # 45 coordinates: [ 0.882999450000000, 0.083738530000000, 0.799260920000000 ] mass: 28.085500 - symbol: Si # 46 coordinates: [ 0.117000550000000, 0.916261470000000, 0.200739080000000 ] mass: 28.085500 - symbol: Si # 47 coordinates: [ 0.122886710000000, 0.118478090000000, 0.591652520000000 ] mass: 28.085500 - symbol: Si # 48 coordinates: [ 0.877113290000000, 0.468765810000000, 0.995591380000000 ] mass: 28.085500 - symbol: Si # 49 coordinates: [ 0.473174430000000, 0.881521910000000, 0.004408620000000 ] mass: 28.085500 - symbol: Si # 50 coordinates: [ 0.526825570000000, 0.531234190000000, 0.408347480000000 ] mass: 28.085500 - symbol: Si # 51 coordinates: [ 0.877113290000000, 0.881521910000000, 0.408347480000000 ] mass: 28.085500 - symbol: Si # 52 coordinates: [ 0.122886710000000, 0.531234190000000, 0.004408620000000 ] mass: 28.085500 - symbol: Si # 53 coordinates: [ 0.526825570000000, 0.118478090000000, 0.995591380000000 ] mass: 28.085500 - symbol: Si # 54 coordinates: [ 0.473174430000000, 0.468765810000000, 0.591652520000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.069968728288529, 0.052428106487061 ] # a* - [ 0.132585361326095, 0.000000000000000, 0.052428106487061 ] # b* - [ 0.132585361326095, 0.069968728288529, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.542310780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.292099120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.073738630000001 ] # c points: - symbol: O # 1 coordinates: [ 0.323590070000000, 0.500000000000000, 0.297361640000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.323590070000000, 0.500000000000000, 0.702638360000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.676409930000000, 0.500000000000000, 0.702638360000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.676409930000000, 0.500000000000000, 0.297361640000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.217703380000000, 0.344246900000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.782296620000000, 0.655753100000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.217703380000000, 0.655753100000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.782296620000000, 0.344246900000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.676492880000000, 0.750752100000000, 0.385926800000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.676492880000000, 0.249247900000000, 0.614073200000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.323507120000000, 0.750752100000000, 0.614073200000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.323507120000000, 0.249247900000000, 0.614073200000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.323507120000000, 0.750752100000000, 0.385926800000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.676492880000000, 0.249247900000000, 0.385926800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.676492880000000, 0.750752100000000, 0.614073200000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.289209100000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.710790900000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.249742280000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750257720000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.250196840000000, 0.408941070000000, 0.178943360000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.250196840000000, 0.591058930000000, 0.821056640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.749803160000000, 0.408941070000000, 0.821056640000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.749803160000000, 0.591058930000000, 0.178943360000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.749803160000000, 0.591058930000000, 0.821056640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.749803160000000, 0.408941070000000, 0.178943360000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.250196840000000, 0.591058930000000, 0.178943360000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.250196840000000, 0.408941070000000, 0.821056640000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.408848990000000, 0.604527050000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.591151010000000, 0.395472950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.408848990000000, 0.395472950000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.591151010000000, 0.604527050000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.323507120000000, 0.249247900000000, 0.385926800000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.823590070000000, 0.000000000000000, 0.797361640000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 38 coordinates: [ 0.823590070000000, 0.000000000000000, 0.202638360000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 39 coordinates: [ 0.176409930000000, 0.000000000000000, 0.202638360000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 40 coordinates: [ 0.176409930000000, 0.000000000000000, 0.797361640000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 41 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 45 coordinates: [ 0.500000000000000, 0.717703380000000, 0.844246900000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.282296620000000, 0.155753100000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.717703380000000, 0.155753100000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.282296620000000, 0.844246900000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 49 coordinates: [ 0.176492880000000, 0.250752100000000, 0.885926800000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 50 coordinates: [ 0.176492880000000, 0.749247900000000, 0.114073200000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 51 coordinates: [ 0.823507120000000, 0.250752100000000, 0.114073200000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 52 coordinates: [ 0.823507120000000, 0.749247900000000, 0.114073200000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 53 coordinates: [ 0.823507120000000, 0.250752100000000, 0.885926800000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 54 coordinates: [ 0.176492880000000, 0.749247900000000, 0.885926800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 55 coordinates: [ 0.176492880000000, 0.250752100000000, 0.114073200000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 56 coordinates: [ 0.000000000000000, 0.789209100000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.210790900000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749742280000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250257720000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 60 coordinates: [ 0.750196840000000, 0.908941070000000, 0.678943360000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 61 coordinates: [ 0.750196840000000, 0.091058930000000, 0.321056640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 62 coordinates: [ 0.249803160000000, 0.908941070000000, 0.321056640000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 63 coordinates: [ 0.249803160000000, 0.091058930000000, 0.678943360000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 64 coordinates: [ 0.249803160000000, 0.091058930000000, 0.321056640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 65 coordinates: [ 0.249803160000000, 0.908941070000000, 0.678943360000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 66 coordinates: [ 0.750196840000000, 0.091058930000000, 0.678943360000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 67 coordinates: [ 0.750196840000000, 0.908941070000000, 0.321056640000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.908848990000000, 0.104527050000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.091151010000000, 0.895472950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.908848990000000, 0.895472950000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.091151010000000, 0.104527050000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 72 coordinates: [ 0.823507120000000, 0.749247900000000, 0.885926800000000 ] mass: 15.999400 reduced_to: 36 - symbol: Si # 73 coordinates: [ 0.206405760000000, 0.500000000000000, 0.773668770000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.206405760000000, 0.500000000000000, 0.226331230000000 ] mass: 28.085500 reduced_to: 74 - symbol: Si # 75 coordinates: [ 0.793594240000000, 0.500000000000000, 0.226331230000000 ] mass: 28.085500 reduced_to: 75 - symbol: Si # 76 coordinates: [ 0.793594240000000, 0.500000000000000, 0.773668770000000 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.654159800000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.345840200000000 ] mass: 28.085500 reduced_to: 78 - symbol: Si # 79 coordinates: [ 0.500000000000000, 0.299260920000000, 0.416261470000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 80 coordinates: [ 0.500000000000000, 0.700739080000000, 0.583738530000000 ] mass: 28.085500 reduced_to: 80 - symbol: Si # 81 coordinates: [ 0.500000000000000, 0.299260920000000, 0.583738530000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.500000000000000, 0.700739080000000, 0.416261470000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 83 coordinates: [ 0.793621950000000, 0.798030570000000, 0.324856140000000 ] mass: 28.085500 reduced_to: 83 - symbol: Si # 84 coordinates: [ 0.793621950000000, 0.201969430000000, 0.675143860000000 ] mass: 28.085500 reduced_to: 84 - symbol: Si # 85 coordinates: [ 0.206378050000000, 0.798030570000000, 0.675143860000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.206378050000000, 0.201969430000000, 0.324856140000000 ] mass: 28.085500 reduced_to: 86 - symbol: Si # 87 coordinates: [ 0.206378050000000, 0.201969430000000, 0.675143860000000 ] mass: 28.085500 reduced_to: 87 - symbol: Si # 88 coordinates: [ 0.206378050000000, 0.798030570000000, 0.324856140000000 ] mass: 28.085500 reduced_to: 88 - symbol: Si # 89 coordinates: [ 0.793621950000000, 0.201969430000000, 0.324856140000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.793621950000000, 0.798030570000000, 0.675143860000000 ] mass: 28.085500 reduced_to: 90 - symbol: Si # 91 coordinates: [ 0.706405760000000, 0.000000000000000, 0.273668770000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 92 coordinates: [ 0.706405760000000, 0.000000000000000, 0.726331230000000 ] mass: 28.085500 reduced_to: 74 - symbol: Si # 93 coordinates: [ 0.293594240000000, 0.000000000000000, 0.726331230000000 ] mass: 28.085500 reduced_to: 75 - symbol: Si # 94 coordinates: [ 0.293594240000000, 0.000000000000000, 0.273668770000000 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 95 coordinates: [ 0.000000000000000, 0.000000000000000, 0.154159800000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 96 coordinates: [ 0.000000000000000, 0.000000000000000, 0.845840200000000 ] mass: 28.085500 reduced_to: 78 - symbol: Si # 97 coordinates: [ 0.000000000000000, 0.799260920000000, 0.916261470000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 98 coordinates: [ 0.000000000000000, 0.200739080000000, 0.083738530000000 ] mass: 28.085500 reduced_to: 80 - symbol: Si # 99 coordinates: [ 0.000000000000000, 0.799260920000000, 0.083738530000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 100 coordinates: [ 0.000000000000000, 0.200739080000000, 0.916261470000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 101 coordinates: [ 0.293621950000000, 0.298030570000000, 0.824856140000000 ] mass: 28.085500 reduced_to: 83 - symbol: Si # 102 coordinates: [ 0.293621950000000, 0.701969430000000, 0.175143860000000 ] mass: 28.085500 reduced_to: 84 - symbol: Si # 103 coordinates: [ 0.706378050000000, 0.298030570000000, 0.175143860000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 104 coordinates: [ 0.706378050000000, 0.701969430000000, 0.824856140000000 ] mass: 28.085500 reduced_to: 86 - symbol: Si # 105 coordinates: [ 0.706378050000000, 0.701969430000000, 0.175143860000000 ] mass: 28.085500 reduced_to: 87 - symbol: Si # 106 coordinates: [ 0.706378050000000, 0.298030570000000, 0.824856140000000 ] mass: 28.085500 reduced_to: 88 - symbol: Si # 107 coordinates: [ 0.293621950000000, 0.701969430000000, 0.824856140000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 108 coordinates: [ 0.293621950000000, 0.298030570000000, 0.175143860000000 ] mass: 28.085500 reduced_to: 90supercell: lattice: - [ 7.542310780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.292099120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.073738630000001 ] # c points: - symbol: O # 1 coordinates: [ 0.323590070000000, 0.500000000000000, 0.297361640000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.323590070000000, 0.500000000000000, 0.702638360000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.676409930000000, 0.500000000000000, 0.702638360000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.676409930000000, 0.500000000000000, 0.297361640000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.217703380000000, 0.344246900000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.782296620000000, 0.655753100000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.217703380000000, 0.655753100000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.782296620000000, 0.344246900000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.676492880000000, 0.750752100000000, 0.385926800000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.676492880000000, 0.249247900000000, 0.614073200000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.323507120000000, 0.750752100000000, 0.614073200000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.323507120000000, 0.249247900000000, 0.614073200000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.323507120000000, 0.750752100000000, 0.385926800000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.676492880000000, 0.249247900000000, 0.385926800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.676492880000000, 0.750752100000000, 0.614073200000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.289209100000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.710790900000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.249742280000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750257720000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.250196840000000, 0.408941070000000, 0.178943360000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.250196840000000, 0.591058930000000, 0.821056640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.749803160000000, 0.408941070000000, 0.821056640000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.749803160000000, 0.591058930000000, 0.178943360000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.749803160000000, 0.591058930000000, 0.821056640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.749803160000000, 0.408941070000000, 0.178943360000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.250196840000000, 0.591058930000000, 0.178943360000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.250196840000000, 0.408941070000000, 0.821056640000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.408848990000000, 0.604527050000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.591151010000000, 0.395472950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.408848990000000, 0.395472950000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.591151010000000, 0.604527050000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.323507120000000, 0.249247900000000, 0.385926800000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.823590070000000, 0.000000000000000, 0.797361640000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 38 coordinates: [ 0.823590070000000, 0.000000000000000, 0.202638360000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 39 coordinates: [ 0.176409930000000, 0.000000000000000, 0.202638360000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 40 coordinates: [ 0.176409930000000, 0.000000000000000, 0.797361640000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 41 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 45 coordinates: [ 0.500000000000000, 0.717703380000000, 0.844246900000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.282296620000000, 0.155753100000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.717703380000000, 0.155753100000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.282296620000000, 0.844246900000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 49 coordinates: [ 0.176492880000000, 0.250752100000000, 0.885926800000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 50 coordinates: [ 0.176492880000000, 0.749247900000000, 0.114073200000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 51 coordinates: [ 0.823507120000000, 0.250752100000000, 0.114073200000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 52 coordinates: [ 0.823507120000000, 0.749247900000000, 0.114073200000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 53 coordinates: [ 0.823507120000000, 0.250752100000000, 0.885926800000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 54 coordinates: [ 0.176492880000000, 0.749247900000000, 0.885926800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 55 coordinates: [ 0.176492880000000, 0.250752100000000, 0.114073200000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 56 coordinates: [ 0.000000000000000, 0.789209100000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.210790900000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749742280000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250257720000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 60 coordinates: [ 0.750196840000000, 0.908941070000000, 0.678943360000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 61 coordinates: [ 0.750196840000000, 0.091058930000000, 0.321056640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 62 coordinates: [ 0.249803160000000, 0.908941070000000, 0.321056640000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 63 coordinates: [ 0.249803160000000, 0.091058930000000, 0.678943360000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 64 coordinates: [ 0.249803160000000, 0.091058930000000, 0.321056640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 65 coordinates: [ 0.249803160000000, 0.908941070000000, 0.678943360000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 66 coordinates: [ 0.750196840000000, 0.091058930000000, 0.678943360000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 67 coordinates: [ 0.750196840000000, 0.908941070000000, 0.321056640000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.908848990000000, 0.104527050000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.091151010000000, 0.895472950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.908848990000000, 0.895472950000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.091151010000000, 0.104527050000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 72 coordinates: [ 0.823507120000000, 0.749247900000000, 0.885926800000000 ] mass: 15.999400 reduced_to: 36 - symbol: Si # 73 coordinates: [ 0.206405760000000, 0.500000000000000, 0.773668770000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.206405760000000, 0.500000000000000, 0.226331230000000 ] mass: 28.085500 reduced_to: 74 - symbol: Si # 75 coordinates: [ 0.793594240000000, 0.500000000000000, 0.226331230000000 ] mass: 28.085500 reduced_to: 75 - symbol: Si # 76 coordinates: [ 0.793594240000000, 0.500000000000000, 0.773668770000000 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.654159800000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.345840200000000 ] mass: 28.085500 reduced_to: 78 - symbol: Si # 79 coordinates: [ 0.500000000000000, 0.299260920000000, 0.416261470000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 80 coordinates: [ 0.500000000000000, 0.700739080000000, 0.583738530000000 ] mass: 28.085500 reduced_to: 80 - symbol: Si # 81 coordinates: [ 0.500000000000000, 0.299260920000000, 0.583738530000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.500000000000000, 0.700739080000000, 0.416261470000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 83 coordinates: [ 0.793621950000000, 0.798030570000000, 0.324856140000000 ] mass: 28.085500 reduced_to: 83 - symbol: Si # 84 coordinates: [ 0.793621950000000, 0.201969430000000, 0.675143860000000 ] mass: 28.085500 reduced_to: 84 - symbol: Si # 85 coordinates: [ 0.206378050000000, 0.798030570000000, 0.675143860000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.206378050000000, 0.201969430000000, 0.324856140000000 ] mass: 28.085500 reduced_to: 86 - symbol: Si # 87 coordinates: [ 0.206378050000000, 0.201969430000000, 0.675143860000000 ] mass: 28.085500 reduced_to: 87 - symbol: Si # 88 coordinates: [ 0.206378050000000, 0.798030570000000, 0.324856140000000 ] mass: 28.085500 reduced_to: 88 - symbol: Si # 89 coordinates: [ 0.793621950000000, 0.201969430000000, 0.324856140000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.793621950000000, 0.798030570000000, 0.675143860000000 ] mass: 28.085500 reduced_to: 90 - symbol: Si # 91 coordinates: [ 0.706405760000000, 0.000000000000000, 0.273668770000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 92 coordinates: [ 0.706405760000000, 0.000000000000000, 0.726331230000000 ] mass: 28.085500 reduced_to: 74 - symbol: Si # 93 coordinates: [ 0.293594240000000, 0.000000000000000, 0.726331230000000 ] mass: 28.085500 reduced_to: 75 - symbol: Si # 94 coordinates: [ 0.293594240000000, 0.000000000000000, 0.273668770000000 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 95 coordinates: [ 0.000000000000000, 0.000000000000000, 0.154159800000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 96 coordinates: [ 0.000000000000000, 0.000000000000000, 0.845840200000000 ] mass: 28.085500 reduced_to: 78 - symbol: Si # 97 coordinates: [ 0.000000000000000, 0.799260920000000, 0.916261470000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 98 coordinates: [ 0.000000000000000, 0.200739080000000, 0.083738530000000 ] mass: 28.085500 reduced_to: 80 - symbol: Si # 99 coordinates: [ 0.000000000000000, 0.799260920000000, 0.083738530000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 100 coordinates: [ 0.000000000000000, 0.200739080000000, 0.916261470000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 101 coordinates: [ 0.293621950000000, 0.298030570000000, 0.824856140000000 ] mass: 28.085500 reduced_to: 83 - symbol: Si # 102 coordinates: [ 0.293621950000000, 0.701969430000000, 0.175143860000000 ] mass: 28.085500 reduced_to: 84 - symbol: Si # 103 coordinates: [ 0.706378050000000, 0.298030570000000, 0.175143860000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 104 coordinates: [ 0.706378050000000, 0.701969430000000, 0.824856140000000 ] mass: 28.085500 reduced_to: 86 - symbol: Si # 105 coordinates: [ 0.706378050000000, 0.701969430000000, 0.175143860000000 ] mass: 28.085500 reduced_to: 87 - symbol: Si # 106 coordinates: [ 0.706378050000000, 0.298030570000000, 0.824856140000000 ] mass: 28.085500 reduced_to: 88 - symbol: Si # 107 coordinates: [ 0.293621950000000, 0.701969430000000, 0.824856140000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 108 coordinates: [ 0.293621950000000, 0.298030570000000, 0.175143860000000 ] mass: 28.085500 reduced_to: 90displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.3398342400000000, 0.0000000000000000, -0.2796145000000000 ] - [ -0.0002668100000000, 0.0000000000000000, 0.0006205400000000 ] - [ 0.0002537200000000, 0.0000000000000000, 0.0006167200000000 ] - [ 0.0420951000000000, 0.0000000000000000, -0.0107561100000000 ] - [ 0.0000575300000000, -0.0001804900000000, 0.0008141100000000 ] - [ -0.0001489300000000, 0.0027302300000000, -0.0030483100000000 ] - [ 0.0001071900000000, -0.0003907600000000, -0.0022119100000000 ] - [ -0.0001489300000000, -0.0027302300000000, -0.0030483100000000 ] - [ 0.0007639300000000, 0.0001058800000000, -0.0012823100000000 ] - [ 0.0000083200000000, 0.0002726200000000, 0.0005950000000000 ] - [ 0.0000083200000000, -0.0002726200000000, 0.0005950000000000 ] - [ 0.0007639300000000, -0.0001058800000000, -0.0012823100000000 ] - [ 0.0023571300000000, 0.0030886400000000, -0.0021108600000000 ] - [ 0.0007150600000000, -0.0004966800000000, 0.0011939700000000 ] - [ -0.0007431000000000, 0.0004971600000000, 0.0012000200000000 ] - [ -0.0007431000000000, -0.0004971600000000, 0.0012000200000000 ] - [ -0.0030097100000000, 0.0025503300000000, -0.0025591800000000 ] - [ 0.0023571300000000, -0.0030886400000000, -0.0021108600000000 ] - [ 0.0007150600000000, 0.0004966800000000, 0.0011939700000000 ] - [ -0.0002777700000000, -0.0015392000000000, 0.0028583700000000 ] - [ -0.0002777700000000, 0.0015392000000000, 0.0028583700000000 ] - [ 0.0451106200000000, 0.0000000000000000, 0.0128131300000000 ] - [ 0.0000126500000000, 0.0000000000000000, 0.0011239700000000 ] - [ -0.0035450900000000, 0.0101158500000000, 0.0103915900000000 ] - [ 0.0003608200000000, 0.0006714000000000, 0.0009034300000000 ] - [ -0.0003607400000000, -0.0006751100000000, 0.0008860100000000 ] - [ 0.0036985900000000, -0.0000977700000000, -0.0023002800000000 ] - [ -0.0003607400000000, 0.0006751100000000, 0.0008860100000000 ] - [ 0.0036985900000000, 0.0000977700000000, -0.0023002800000000 ] - [ -0.0035450900000000, -0.0101158500000000, 0.0103915900000000 ] - [ 0.0003608200000000, -0.0006714000000000, 0.0009034300000000 ] - [ -0.0000194600000000, 0.0002123300000000, 0.0009023000000000 ] - [ 0.0050375300000000, 0.0153075100000000, 0.0140667300000000 ] - [ 0.0050375300000000, -0.0153075100000000, 0.0140667300000000 ] - [ -0.0000194600000000, -0.0002123300000000, 0.0009023000000000 ] - [ -0.0030097100000000, -0.0025503300000000, -0.0025591800000000 ] - [ 0.0004791600000000, 0.0000000000000000, 0.0007678300000000 ] - [ 0.0006239700000000, 0.0000000000000000, -0.0010449200000000 ] - [ -0.0004488000000000, 0.0000000000000000, -0.0008652200000000 ] - [ -0.0004766800000000, 0.0000000000000000, 0.0007643200000000 ] - [ 0.0001071900000000, 0.0003907600000000, -0.0022119100000000 ] - [ -0.0000584900000000, -0.0001762400000000, 0.0008085800000000 ] - [ 0.0000575300000000, 0.0001804900000000, 0.0008141100000000 ] - [ -0.0000584900000000, 0.0001762400000000, 0.0008085800000000 ] - [ -0.0000150900000000, -0.0001680200000000, 0.0000470600000000 ] - [ -0.0021483400000000, 0.0015095700000000, -0.0001100700000000 ] - [ -0.0021483400000000, -0.0015095700000000, -0.0001100700000000 ] - [ -0.0000150900000000, 0.0001680200000000, 0.0000470600000000 ] - [ -0.0000862700000000, -0.0000561000000000, 0.0002761500000000 ] - [ 0.0013683600000000, -0.0023928600000000, 0.0014931500000000 ] - [ 0.0000088900000000, 0.0002461500000000, 0.0001614300000000 ] - [ 0.0000088900000000, -0.0002461500000000, 0.0001614300000000 ] - [ 0.0001112300000000, -0.0000755000000000, 0.0002675000000000 ] - [ -0.0000862700000000, 0.0000561000000000, 0.0002761500000000 ] - [ 0.0013683600000000, 0.0023928600000000, 0.0014931500000000 ] - [ 0.0001733500000000, 0.0002227100000000, 0.0012287300000000 ] - [ 0.0001733500000000, -0.0002227100000000, 0.0012287300000000 ] - [ -0.0000037400000000, 0.0000000000000000, -0.0005665200000000 ] - [ -0.0002172500000000, 0.0000000000000000, 0.0004167400000000 ] - [ 0.0003463900000000, -0.0002249200000000, -0.0001373300000000 ] - [ 0.0004760600000000, -0.0001275000000000, -0.0003120200000000 ] - [ -0.0004330200000000, -0.0003652000000000, -0.0004274300000000 ] - [ -0.0003462700000000, 0.0002279500000000, -0.0001414300000000 ] - [ -0.0004330200000000, 0.0003652000000000, -0.0004274300000000 ] - [ -0.0003462700000000, -0.0002279500000000, -0.0001414300000000 ] - [ 0.0003463900000000, 0.0002249200000000, -0.0001373300000000 ] - [ 0.0004760600000000, 0.0001275000000000, -0.0003120200000000 ] - [ 0.0002465500000000, -0.0006635800000000, -0.0001266300000000 ] - [ -0.0000039600000000, 0.0002964600000000, 0.0004512300000000 ] - [ -0.0000039600000000, -0.0002964600000000, 0.0004512300000000 ] - [ 0.0002465500000000, 0.0006635800000000, -0.0001266300000000 ] - [ 0.0001112300000000, 0.0000755000000000, 0.0002675000000000 ] - [ -0.0004493200000000, 0.0000000000000000, -0.0010946000000000 ] - [ 0.0872930200000000, 0.0000000000000000, 0.1011373800000000 ] - [ -0.0294069200000000, 0.0000000000000000, 0.0181896400000000 ] - [ 0.0004260200000000, 0.0000000000000000, -0.0010735800000000 ] - [ 0.0000365700000000, 0.0000000000000000, -0.0010490000000000 ] - [ 0.1790179300000000, 0.0000000000000000, 0.1105361100000000 ] - [ 0.0019053400000000, 0.0134513200000000, -0.0004542400000000 ] - [ 0.0000464900000000, -0.0003856700000000, -0.0033569700000000 ] - [ 0.0000464900000000, 0.0003856700000000, -0.0033569700000000 ] - [ 0.0019053400000000, -0.0134513200000000, -0.0004542400000000 ] - [ -0.0024958900000000, -0.0010053100000000, 0.0036551000000000 ] - [ -0.0005039400000000, 0.0002906600000000, -0.0015497800000000 ] - [ 0.0004874200000000, -0.0002836900000000, -0.0015358800000000 ] - [ 0.0012428900000000, -0.0008562900000000, 0.0051666100000000 ] - [ 0.0004874200000000, 0.0002836900000000, -0.0015358800000000 ] - [ 0.0012428900000000, 0.0008562900000000, 0.0051666100000000 ] - [ -0.0024958900000000, 0.0010053100000000, 0.0036551000000000 ] - [ -0.0005039400000000, -0.0002906600000000, -0.0015497800000000 ] - [ -0.0004561100000000, 0.0000000000000000, 0.0013566800000000 ] - [ -0.0006921800000000, 0.0000000000000000, -0.0007488000000000 ] - [ 0.0006985000000000, 0.0000000000000000, -0.0007429900000000 ] - [ 0.0008446300000000, 0.0000000000000000, 0.0009964400000000 ] - [ -0.0002275600000000, 0.0000000000000000, 0.0017144900000000 ] - [ -0.0000062900000000, 0.0000000000000000, -0.0016370400000000 ] - [ -0.0000354900000000, 0.0001004900000000, -0.0008048800000000 ] - [ -0.0014661000000000, -0.0012903100000000, -0.0019578800000000 ] - [ -0.0014661000000000, 0.0012903100000000, -0.0019578800000000 ] - [ -0.0000354900000000, -0.0001004900000000, -0.0008048800000000 ] - [ -0.0001848900000000, 0.0000921900000000, -0.0006292200000000 ] - [ 0.0025745400000000, 0.0100249500000000, 0.0003774300000000 ] - [ 0.0013743600000000, -0.0003287900000000, 0.0019797200000000 ] - [ 0.0002115900000000, -0.0001087400000000, -0.0005979900000000 ] - [ 0.0013743600000000, 0.0003287900000000, 0.0019797200000000 ] - [ 0.0002115900000000, 0.0001087400000000, -0.0005979900000000 ] - [ -0.0001848900000000, -0.0000921900000000, -0.0006292200000000 ] - [ 0.0025745400000000, -0.0100249500000000, 0.0003774300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.3330266500000000, 0.0000000000000000, 0.2769228700000000 ] - [ 0.0006641400000000, 0.0000000000000000, -0.0010404200000000 ] - [ -0.0006516300000000, 0.0000000000000000, -0.0010393200000000 ] - [ -0.0417519100000000, 0.0000000000000000, 0.0111449100000000 ] - [ -0.0000571800000000, 0.0001796900000000, -0.0008103900000000 ] - [ 0.0001536600000000, -0.0027055700000000, 0.0030263100000000 ] - [ -0.0001093300000000, 0.0004010400000000, 0.0022060600000000 ] - [ 0.0001536600000000, 0.0027055700000000, 0.0030263100000000 ] - [ -0.0007550400000000, -0.0004844000000000, 0.0006588600000000 ] - [ -0.0000081400000000, 0.0001034700000000, 0.0000248700000000 ] - [ -0.0000081400000000, -0.0001034700000000, 0.0000248700000000 ] - [ -0.0007550400000000, 0.0004844000000000, 0.0006588600000000 ] - [ -0.0020233300000000, -0.0029095800000000, 0.0014190200000000 ] - [ -0.0003830100000000, 0.0003264400000000, -0.0005043300000000 ] - [ 0.0004110800000000, -0.0003269800000000, -0.0005077800000000 ] - [ 0.0004110800000000, 0.0003269800000000, -0.0005077800000000 ] - [ 0.0026678600000000, -0.0023733300000000, 0.0018607000000000 ] - [ -0.0020233300000000, 0.0029095800000000, 0.0014190200000000 ] - [ -0.0003830100000000, -0.0003264400000000, -0.0005043300000000 ] - [ 0.0002765800000000, 0.0023703200000000, -0.0028468300000000 ] - [ 0.0002765800000000, -0.0023703200000000, -0.0028468300000000 ] - [ -0.0455802400000000, 0.0000000000000000, -0.0147295600000000 ] - [ -0.0000123700000000, 0.0000000000000000, 0.0004871900000000 ] - [ 0.0043595600000000, -0.0109449900000000, -0.0112004800000000 ] - [ 0.0003374600000000, 0.0002770900000000, 0.0000038300000000 ] - [ -0.0003366200000000, -0.0002735500000000, 0.0000206800000000 ] - [ -0.0044209200000000, 0.0011034500000000, 0.0013449800000000 ] - [ -0.0003366200000000, 0.0002735500000000, 0.0000206800000000 ] - [ -0.0044209200000000, -0.0011034500000000, 0.0013449800000000 ] - [ 0.0043595600000000, 0.0109449900000000, -0.0112004800000000 ] - [ 0.0003374600000000, -0.0002770900000000, 0.0000038300000000 ] - [ 0.0000363100000000, -0.0002168100000000, -0.0008245300000000 ] - [ -0.0050786900000000, -0.0151988700000000, -0.0140059400000000 ] - [ -0.0050786900000000, 0.0151988700000000, -0.0140059400000000 ] - [ 0.0000363100000000, 0.0002168100000000, -0.0008245300000000 ] - [ 0.0026678600000000, 0.0023733300000000, 0.0018607000000000 ] - [ -0.0000778800000000, 0.0000000000000000, -0.0003388800000000 ] - [ -0.0002204900000000, 0.0000000000000000, 0.0006164200000000 ] - [ 0.0000478400000000, 0.0000000000000000, 0.0004365500000000 ] - [ 0.0000753900000000, 0.0000000000000000, -0.0003386400000000 ] - [ -0.0001093300000000, -0.0004010400000000, 0.0022060600000000 ] - [ 0.0000582100000000, 0.0001753200000000, -0.0008047300000000 ] - [ -0.0000571800000000, -0.0001796900000000, -0.0008103900000000 ] - [ 0.0000582100000000, -0.0001753200000000, -0.0008047300000000 ] - [ 0.0000150900000000, -0.0002077100000000, -0.0006642100000000 ] - [ 0.0021157300000000, -0.0011300000000000, 0.0007265000000000 ] - [ 0.0021157300000000, 0.0011300000000000, 0.0007265000000000 ] - [ 0.0000150900000000, 0.0002077100000000, -0.0006642100000000 ] - [ 0.0004149000000000, 0.0002238200000000, -0.0009621700000000 ] - [ -0.0010253600000000, 0.0021965700000000, -0.0007926000000000 ] - [ -0.0003306100000000, -0.0000868200000000, 0.0005198200000000 ] - [ -0.0003306100000000, 0.0000868200000000, 0.0005198200000000 ] - [ -0.0004396800000000, 0.0002432100000000, -0.0009507100000000 ] - [ 0.0004149000000000, -0.0002238200000000, -0.0009621700000000 ] - [ -0.0010253600000000, -0.0021965700000000, -0.0007926000000000 ] - [ -0.0001703800000000, 0.0006154100000000, -0.0012223800000000 ] - [ -0.0001703800000000, -0.0006154100000000, -0.0012223800000000 ] - [ 0.0000036100000000, 0.0000000000000000, -0.0010419500000000 ] - [ 0.0002142500000000, 0.0000000000000000, 0.0011917800000000 ] - [ 0.0003509600000000, -0.0007216400000000, -0.0007659500000000 ] - [ 0.0002217800000000, 0.0010699500000000, 0.0012136600000000 ] - [ -0.0002636500000000, -0.0005834500000000, 0.0013263400000000 ] - [ -0.0003517200000000, 0.0007185300000000, -0.0007622400000000 ] - [ -0.0002636500000000, 0.0005834500000000, 0.0013263400000000 ] - [ -0.0003517200000000, -0.0007185300000000, -0.0007622400000000 ] - [ 0.0003509600000000, 0.0007216400000000, -0.0007659500000000 ] - [ 0.0002217800000000, -0.0010699500000000, 0.0012136600000000 ] - [ -0.0002256900000000, 0.0006545600000000, 0.0002004100000000 ] - [ -0.0000128200000000, -0.0002897200000000, -0.0005239100000000 ] - [ -0.0000128200000000, 0.0002897200000000, -0.0005239100000000 ] - [ -0.0002256900000000, -0.0006545600000000, 0.0002004100000000 ] - [ -0.0004396800000000, -0.0002432100000000, -0.0009507100000000 ] - [ -0.0007724700000000, 0.0000000000000000, 0.0011182800000000 ] - [ -0.0901390200000000, 0.0000000000000000, -0.1057928600000000 ] - [ 0.0305808300000000, 0.0000000000000000, -0.0180375800000000 ] - [ 0.0007957900000000, 0.0000000000000000, 0.0010976600000000 ] - [ -0.0000363300000000, 0.0000000000000000, 0.0023272600000000 ] - [ -0.1706192400000000, 0.0000000000000000, -0.1042962700000000 ] - [ -0.0018943800000000, -0.0134656400000000, 0.0017522600000000 ] - [ -0.0000459100000000, 0.0004317800000000, 0.0020490200000000 ] - [ -0.0000459100000000, -0.0004317800000000, 0.0020490200000000 ] - [ -0.0018943800000000, 0.0134656400000000, 0.0017522600000000 ] - [ 0.0019615300000000, 0.0010393400000000, -0.0026864300000000 ] - [ -0.0000237100000000, -0.0003379000000000, 0.0005796300000000 ] - [ 0.0000401600000000, 0.0003309700000000, 0.0005660000000000 ] - [ -0.0007252000000000, 0.0008010600000000, -0.0041729300000000 ] - [ 0.0000401600000000, -0.0003309700000000, 0.0005660000000000 ] - [ -0.0007252000000000, -0.0008010600000000, -0.0041729300000000 ] - [ 0.0019615300000000, -0.0010393400000000, -0.0026864300000000 ] - [ -0.0000237100000000, 0.0003379000000000, 0.0005796300000000 ] - [ -0.0007641100000000, 0.0000000000000000, -0.0013189700000000 ] - [ -0.0005306100000000, 0.0000000000000000, 0.0007156600000000 ] - [ 0.0005243500000000, 0.0000000000000000, 0.0007100800000000 ] - [ 0.0003810300000000, 0.0000000000000000, -0.0009636500000000 ] - [ 0.0002244300000000, 0.0000000000000000, -0.0004224000000000 ] - [ 0.0000064800000000, 0.0000000000000000, 0.0003470500000000 ] - [ 0.0000351400000000, -0.0001477800000000, 0.0020960000000000 ] - [ 0.0014409000000000, 0.0013315300000000, 0.0006524300000000 ] - [ 0.0014409000000000, -0.0013315300000000, 0.0006524300000000 ] - [ 0.0000351400000000, 0.0001477800000000, 0.0020960000000000 ] - [ -0.0003413900000000, -0.0000433100000000, 0.0015887400000000 ] - [ -0.0030630400000000, -0.0099594200000000, -0.0013418600000000 ] - [ -0.0008205000000000, 0.0004219900000000, -0.0029213400000000 ] - [ 0.0003151400000000, 0.0000596300000000, 0.0015580200000000 ] - [ -0.0008205000000000, -0.0004219900000000, -0.0029213400000000 ] - [ 0.0003151400000000, -0.0000596300000000, 0.0015580200000000 ] - [ -0.0003413900000000, 0.0000433100000000, 0.0015887400000000 ] - [ -0.0030630400000000, 0.0099594200000000, -0.0013418600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003880000000000, -0.0477889200000000, 0.0000321800000000 ] - [ 0.0002060100000000, -0.0003090300000000, -0.0002074600000000 ] - [ -0.0002059600000000, -0.0003077300000000, -0.0002084800000000 ] - [ -0.0002355500000000, -0.0077892000000000, 0.0002086000000000 ] - [ 0.0000056800000000, -0.0000300200000000, 0.0001753200000000 ] - [ 0.0004811100000000, 0.0025665200000000, -0.0000718600000000 ] - [ 0.0002937500000000, 0.0002712900000000, -0.0002888000000000 ] - [ -0.0004847300000000, 0.0025751400000000, 0.0000566600000000 ] - [ 0.0007227800000000, 0.0006902000000000, -0.0003893400000000 ] - [ -0.0000052000000000, 0.0003245100000000, 0.0004840400000000 ] - [ 0.0000051300000000, -0.0000606900000000, 0.0001424700000000 ] - [ -0.0007287900000000, 0.0010767600000000, -0.0002363900000000 ] - [ 0.0012413600000000, 0.0015958200000000, -0.0007934300000000 ] - [ -0.0001993700000000, 0.0001231700000000, -0.0003333100000000 ] - [ -0.0005200700000000, 0.0002936800000000, 0.0010402900000000 ] - [ 0.0001975100000000, 0.0001214300000000, -0.0003486400000000 ] - [ -0.0005024600000000, 0.0018750400000000, 0.0000532700000000 ] - [ -0.0009183500000000, 0.0014267700000000, 0.0001028600000000 ] - [ 0.0005222100000000, 0.0002955800000000, 0.0010222600000000 ] - [ 0.0000440900000000, 0.0013036600000000, -0.0030305800000000 ] - [ -0.0000433600000000, 0.0004717500000000, 0.0030312900000000 ] - [ 0.0000191800000000, -0.0057862100000000, -0.0007943600000000 ] - [ 0.0000000700000000, -0.0001693200000000, 0.0008150300000000 ] - [ 0.0049049100000000, 0.0031507900000000, 0.0143531700000000 ] - [ 0.0003060300000000, 0.0001166900000000, 0.0003454200000000 ] - [ -0.0003930400000000, -0.0008253300000000, 0.0005525700000000 ] - [ 0.0005498100000000, -0.0016772400000000, 0.0001443700000000 ] - [ -0.0003051600000000, 0.0001225800000000, 0.0003517900000000 ] - [ -0.0012398000000000, -0.0026039100000000, -0.0010360400000000 ] - [ -0.0042427100000000, 0.0040858900000000, -0.0153906500000000 ] - [ 0.0003931000000000, -0.0008308500000000, 0.0005588000000000 ] - [ 0.0000091200000000, -0.0010622300000000, -0.0006743100000000 ] - [ 0.0094756800000000, 0.0037346100000000, 0.0126251100000000 ] - [ -0.0094181900000000, 0.0037276300000000, -0.0125965400000000 ] - [ 0.0000081100000000, -0.0010517400000000, 0.0007616200000000 ] - [ 0.0001859400000000, 0.0017020500000000, -0.0007343100000000 ] - [ 0.0002064200000000, 0.0002114600000000, 0.0002092300000000 ] - [ 0.0002066400000000, 0.0008028100000000, -0.0002079300000000 ] - [ -0.0002070900000000, 0.0009810400000000, -0.0002097800000000 ] - [ -0.0002063600000000, 0.0002131900000000, 0.0002076900000000 ] - [ -0.0002932600000000, 0.0002756500000000, 0.0002841200000000 ] - [ -0.0000055400000000, -0.0000302800000000, 0.0001752300000000 ] - [ -0.0000055600000000, -0.0000300000000000, -0.0001743000000000 ] - [ 0.0000054400000000, -0.0000299900000000, -0.0001739100000000 ] - [ 0.0000072200000000, -0.0002786300000000, -0.0003604800000000 ] - [ -0.0018553900000000, 0.0007989800000000, 0.0009086500000000 ] - [ 0.0018579100000000, 0.0004084400000000, -0.0002864200000000 ] - [ -0.0000067900000000, 0.0001064000000000, -0.0002642800000000 ] - [ 0.0000854100000000, 0.0000405200000000, -0.0001229100000000 ] - [ -0.0012154800000000, 0.0020309700000000, -0.0013219600000000 ] - [ -0.0003879600000000, 0.0003778100000000, 0.0008302900000000 ] - [ 0.0000647400000000, 0.0002017800000000, -0.0001383400000000 ] - [ -0.0000692700000000, 0.0000307800000000, -0.0001279900000000 ] - [ 0.0002368700000000, -0.0001316000000000, -0.0005667300000000 ] - [ 0.0015382500000000, 0.0022083100000000, 0.0020094900000000 ] - [ -0.0001483600000000, 0.0006996500000000, -0.0010103000000000 ] - [ 0.0001483600000000, -0.0001297900000000, 0.0010116300000000 ] - [ -0.0000000700000000, 0.0002044500000000, -0.0008143300000000 ] - [ 0.0000005800000000, 0.0010224000000000, 0.0008147100000000 ] - [ 0.0002994000000000, 0.0000205300000000, -0.0002630400000000 ] - [ 0.0006590700000000, 0.0026022700000000, 0.0010278900000000 ] - [ -0.0000740600000000, 0.0023547000000000, 0.0000086300000000 ] - [ -0.0003988500000000, 0.0009725800000000, -0.0006414600000000 ] - [ -0.0006239500000000, 0.0032995600000000, 0.0008937700000000 ] - [ -0.0003000800000000, 0.0000248400000000, -0.0002607700000000 ] - [ 0.0003988700000000, 0.0009683400000000, -0.0006392300000000 ] - [ 0.0000395000000000, 0.0016537900000000, -0.0001249900000000 ] - [ -0.0001812500000000, 0.0016183800000000, 0.0003148700000000 ] - [ -0.0000067400000000, 0.0005242500000000, 0.0002383300000000 ] - [ -0.0000101300000000, 0.0005131600000000, -0.0003239500000000 ] - [ 0.0001980000000000, 0.0016310100000000, -0.0002289100000000 ] - [ -0.0002533800000000, -0.0001417700000000, -0.0005589400000000 ] - [ -0.0006122900000000, 0.0005303100000000, 0.0000170400000000 ] - [ -0.0002820500000000, 0.0316013400000000, 0.0004885000000000 ] - [ 0.0006010200000000, 0.0028969300000000, -0.0000491500000000 ] - [ 0.0006124400000000, 0.0005181000000000, 0.0000170500000000 ] - [ -0.0000001100000000, 0.0015575500000000, 0.0006466500000000 ] - [ -0.0005376100000000, 0.0320541900000000, -0.0009827900000000 ] - [ 0.0007405500000000, -0.0071012700000000, 0.0037629300000000 ] - [ -0.0000186600000000, 0.0005865300000000, -0.0033657900000000 ] - [ 0.0000185300000000, 0.0005299300000000, 0.0020712000000000 ] - [ -0.0007546900000000, -0.0070246200000000, -0.0024754200000000 ] - [ -0.0001730400000000, -0.0023211800000000, 0.0012858100000000 ] - [ -0.0001201600000000, -0.0005341800000000, 0.0000609900000000 ] - [ 0.0004158800000000, -0.0004874700000000, -0.0010342400000000 ] - [ -0.0009326800000000, -0.0045723100000000, 0.0013867800000000 ] - [ 0.0001102000000000, -0.0005398400000000, 0.0000700800000000 ] - [ 0.0014654200000000, -0.0045373400000000, -0.0004282200000000 ] - [ -0.0003483900000000, -0.0023758300000000, -0.0003193400000000 ] - [ -0.0004057200000000, -0.0004816900000000, -0.0010252700000000 ] - [ -0.0006133200000000, -0.0029349000000000, 0.0000180700000000 ] - [ -0.0006124400000000, -0.0006819800000000, -0.0000178400000000 ] - [ 0.0006123800000000, -0.0006881400000000, -0.0000177500000000 ] - [ 0.0006121800000000, -0.0037521900000000, 0.0000192200000000 ] - [ 0.0000006800000000, -0.0023087200000000, 0.0006494600000000 ] - [ 0.0000001400000000, -0.0007235400000000, -0.0006470100000000 ] - [ 0.0000204100000000, -0.0004052500000000, 0.0015625900000000 ] - [ -0.0012769500000000, -0.0019733100000000, -0.0020812900000000 ] - [ 0.0012766100000000, -0.0020261800000000, 0.0007859600000000 ] - [ -0.0000201300000000, -0.0003495000000000, -0.0002690400000000 ] - [ -0.0002230000000000, 0.0003753400000000, 0.0003765900000000 ] - [ -0.0016425300000000, -0.0076346800000000, 0.0024221200000000 ] - [ 0.0022224100000000, 0.0010229900000000, -0.0011745500000000 ] - [ 0.0002897400000000, 0.0003204300000000, 0.0005666400000000 ] - [ -0.0017036400000000, 0.0009886200000000, 0.0002167500000000 ] - [ 0.0002361200000000, 0.0003725600000000, 0.0003960900000000 ] - [ -0.0003029400000000, 0.0003232300000000, 0.0005861600000000 ] - [ 0.0011256800000000, -0.0076090700000000, -0.0033551600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.2766299700000000, 0.0000000000000000, -0.3541983400000000 ] - [ -0.0006340500000000, 0.0000000000000000, 0.0013779700000000 ] - [ 0.0006315600000000, 0.0000000000000000, 0.0013749300000000 ] - [ 0.0105969500000000, 0.0000000000000000, -0.0146046100000000 ] - [ 0.0001257400000000, -0.0003519200000000, 0.0015808300000000 ] - [ 0.0005584700000000, 0.0044642500000000, -0.0070348100000000 ] - [ -0.0005485500000000, -0.0015725700000000, -0.0045053500000000 ] - [ 0.0005584700000000, -0.0044642500000000, -0.0070348100000000 ] - [ 0.0004419500000000, -0.0004561100000000, -0.0023095100000000 ] - [ -0.0000035700000000, 0.0003701500000000, 0.0009049300000000 ] - [ -0.0000035700000000, -0.0003701500000000, 0.0009049300000000 ] - [ 0.0004419500000000, 0.0004561100000000, -0.0023095100000000 ] - [ 0.0036689000000000, 0.0047380300000000, -0.0036150600000000 ] - [ 0.0010654300000000, -0.0008312000000000, 0.0018112100000000 ] - [ -0.0010741800000000, 0.0008435900000000, 0.0018515100000000 ] - [ -0.0010741800000000, -0.0008435900000000, 0.0018515100000000 ] - [ -0.0034561900000000, 0.0043867400000000, -0.0037358500000000 ] - [ 0.0036689000000000, -0.0047380300000000, -0.0036150600000000 ] - [ 0.0010654300000000, 0.0008312000000000, 0.0018112100000000 ] - [ -0.0002445800000000, -0.0021794800000000, 0.0040200000000000 ] - [ -0.0002445800000000, 0.0021794800000000, 0.0040200000000000 ] - [ 0.0203196200000000, 0.0000000000000000, -0.0012835600000000 ] - [ 0.0000124900000000, 0.0000000000000000, 0.0014670000000000 ] - [ 0.0067126400000000, 0.0227707400000000, 0.0186467800000000 ] - [ 0.0003804400000000, 0.0008727200000000, 0.0013403600000000 ] - [ -0.0003815900000000, -0.0008764500000000, 0.0013068600000000 ] - [ 0.0008845500000000, -0.0004312200000000, -0.0020511800000000 ] - [ -0.0003815900000000, 0.0008764500000000, 0.0013068600000000 ] - [ 0.0008845500000000, 0.0004312200000000, -0.0020511800000000 ] - [ 0.0067126400000000, -0.0227707400000000, 0.0186467800000000 ] - [ 0.0003804400000000, -0.0008727200000000, 0.0013403600000000 ] - [ 0.0000305100000000, 0.0002944700000000, 0.0015471900000000 ] - [ 0.0163178800000000, 0.0229743600000000, 0.0161427400000000 ] - [ 0.0163178800000000, -0.0229743600000000, 0.0161427400000000 ] - [ 0.0000305100000000, -0.0002944700000000, 0.0015471900000000 ] - [ -0.0034561900000000, -0.0043867400000000, -0.0037358500000000 ] - [ 0.0007482600000000, 0.0000000000000000, 0.0012961400000000 ] - [ 0.0010250500000000, 0.0000000000000000, -0.0019036000000000 ] - [ -0.0008454600000000, 0.0000000000000000, -0.0017419100000000 ] - [ -0.0007466900000000, 0.0000000000000000, 0.0012968200000000 ] - [ -0.0005485500000000, 0.0015725700000000, -0.0045053500000000 ] - [ -0.0001293700000000, -0.0003438100000000, 0.0015585600000000 ] - [ 0.0001257400000000, 0.0003519200000000, 0.0015808300000000 ] - [ -0.0001293700000000, 0.0003438100000000, 0.0015585600000000 ] - [ -0.0000221100000000, -0.0001480000000000, 0.0003906500000000 ] - [ -0.0034087900000000, 0.0028429700000000, -0.0003383600000000 ] - [ -0.0034087900000000, -0.0028429700000000, -0.0003383600000000 ] - [ -0.0000221100000000, 0.0001480000000000, 0.0003906500000000 ] - [ -0.0003308800000000, -0.0001952900000000, 0.0008719800000000 ] - [ 0.0023738400000000, -0.0049772600000000, 0.0025059600000000 ] - [ -0.0001173800000000, 0.0008542500000000, 0.0002713900000000 ] - [ -0.0001173800000000, -0.0008542500000000, 0.0002713900000000 ] - [ 0.0003717100000000, -0.0002265900000000, 0.0008540900000000 ] - [ -0.0003308800000000, 0.0001952900000000, 0.0008719800000000 ] - [ 0.0023738400000000, 0.0049772600000000, 0.0025059600000000 ] - [ 0.0002968600000000, 0.0000221500000000, 0.0024169900000000 ] - [ 0.0002968600000000, -0.0000221500000000, 0.0024169900000000 ] - [ -0.0000009800000000, 0.0000000000000000, -0.0003392600000000 ] - [ -0.0002061400000000, 0.0000000000000000, -0.0000357600000000 ] - [ 0.0003297800000000, -0.0000056600000000, 0.0001601500000000 ] - [ 0.0003787000000000, -0.0005475700000000, -0.0010665100000000 ] - [ -0.0003792800000000, 0.0000725100000000, -0.0012667500000000 ] - [ -0.0003313700000000, 0.0000029800000000, 0.0001627600000000 ] - [ -0.0003792800000000, -0.0000725100000000, -0.0012667500000000 ] - [ -0.0003313700000000, -0.0000029800000000, 0.0001627600000000 ] - [ 0.0003297800000000, 0.0000056600000000, 0.0001601500000000 ] - [ 0.0003787000000000, 0.0005475700000000, -0.0010665100000000 ] - [ 0.0004046000000000, -0.0014469200000000, -0.0003904400000000 ] - [ -0.0000013800000000, 0.0005828100000000, 0.0009167700000000 ] - [ -0.0000013800000000, -0.0005828100000000, 0.0009167700000000 ] - [ 0.0004046000000000, 0.0014469200000000, -0.0003904400000000 ] - [ 0.0003717100000000, 0.0002265900000000, 0.0008540900000000 ] - [ -0.0003259000000000, 0.0000000000000000, -0.0021920700000000 ] - [ 0.0974389500000000, 0.0000000000000000, 0.1871299600000000 ] - [ -0.0113385400000000, 0.0000000000000000, 0.0087495200000000 ] - [ 0.0003082000000000, 0.0000000000000000, -0.0021333300000000 ] - [ -0.0000199200000000, 0.0000000000000000, -0.0025097900000000 ] - [ 0.1024103000000000, 0.0000000000000000, 0.1042900200000000 ] - [ 0.0012618100000000, 0.0188387200000000, -0.0009317700000000 ] - [ -0.0000552600000000, -0.0008982700000000, -0.0049267800000000 ] - [ -0.0000552600000000, 0.0008982700000000, -0.0049267800000000 ] - [ 0.0012618100000000, -0.0188387200000000, -0.0009317700000000 ] - [ -0.0022381800000000, -0.0012456000000000, 0.0069754700000000 ] - [ -0.0005993900000000, 0.0005492600000000, -0.0025265500000000 ] - [ 0.0006081200000000, -0.0005575000000000, -0.0025476300000000 ] - [ 0.0013792600000000, 0.0008608700000000, 0.0091052300000000 ] - [ 0.0006081200000000, 0.0005575000000000, -0.0025476300000000 ] - [ 0.0013792600000000, -0.0008608700000000, 0.0091052300000000 ] - [ -0.0022381800000000, 0.0012456000000000, 0.0069754700000000 ] - [ -0.0005993900000000, -0.0005492600000000, -0.0025265500000000 ] - [ -0.0005196600000000, 0.0000000000000000, 0.0026558500000000 ] - [ -0.0007735800000000, 0.0000000000000000, -0.0014515600000000 ] - [ 0.0007750900000000, 0.0000000000000000, -0.0014545700000000 ] - [ 0.0008835100000000, 0.0000000000000000, 0.0023443900000000 ] - [ -0.0002228000000000, 0.0000000000000000, 0.0030791800000000 ] - [ -0.0000069800000000, 0.0000000000000000, -0.0025909500000000 ] - [ -0.0000563200000000, 0.0002218800000000, -0.0022020000000000 ] - [ -0.0025528900000000, -0.0026887400000000, -0.0031632100000000 ] - [ -0.0025528900000000, 0.0026887400000000, -0.0031632100000000 ] - [ -0.0000563200000000, -0.0002218800000000, -0.0022020000000000 ] - [ -0.0001211800000000, 0.0001741600000000, -0.0016949000000000 ] - [ 0.0040307600000000, 0.0202405600000000, 0.0030087400000000 ] - [ 0.0028305500000000, -0.0026421800000000, 0.0032773600000000 ] - [ 0.0001602400000000, -0.0002012600000000, -0.0016330700000000 ] - [ 0.0028305500000000, 0.0026421800000000, 0.0032773600000000 ] - [ 0.0001602400000000, 0.0002012600000000, -0.0016330700000000 ] - [ -0.0001211800000000, -0.0001741600000000, -0.0016949000000000 ] - [ 0.0040307600000000, -0.0202405600000000, 0.0030087400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.2799364700000000, 0.0000000000000000, 0.3619986400000000 ] - [ 0.0010340100000000, 0.0000000000000000, -0.0018082500000000 ] - [ -0.0010312800000000, 0.0000000000000000, -0.0018035300000000 ] - [ -0.0113090500000000, 0.0000000000000000, 0.0150624000000000 ] - [ -0.0001261700000000, 0.0003528600000000, -0.0015825600000000 ] - [ -0.0005570300000000, -0.0044767700000000, 0.0070680300000000 ] - [ 0.0005491100000000, 0.0015668900000000, 0.0045146900000000 ] - [ -0.0005570300000000, 0.0044767700000000, 0.0070680300000000 ] - [ -0.0004435600000000, 0.0000852300000000, 0.0016953700000000 ] - [ 0.0000034700000000, 0.0000039700000000, -0.0002869700000000 ] - [ 0.0000034700000000, -0.0000039700000000, -0.0002869700000000 ] - [ -0.0004435600000000, -0.0000852300000000, 0.0016953700000000 ] - [ -0.0033344600000000, -0.0045661300000000, 0.0029239300000000 ] - [ -0.0007356400000000, 0.0006639900000000, -0.0011261400000000 ] - [ 0.0007442500000000, -0.0006764000000000, -0.0011636700000000 ] - [ 0.0007442500000000, 0.0006764000000000, -0.0011636700000000 ] - [ 0.0031251100000000, -0.0042255400000000, 0.0030519000000000 ] - [ -0.0033344600000000, 0.0045661300000000, 0.0029239300000000 ] - [ -0.0007356400000000, -0.0006639900000000, -0.0011261400000000 ] - [ 0.0002425100000000, 0.0030201900000000, -0.0040219200000000 ] - [ 0.0002425100000000, -0.0030201900000000, -0.0040219200000000 ] - [ -0.0204538900000000, 0.0000000000000000, -0.0002413200000000 ] - [ -0.0000127000000000, 0.0000000000000000, 0.0001401400000000 ] - [ -0.0061566600000000, -0.0240486400000000, -0.0198733600000000 ] - [ 0.0003174100000000, 0.0000741800000000, -0.0004351300000000 ] - [ -0.0003156600000000, -0.0000705200000000, -0.0004016800000000 ] - [ -0.0015850200000000, 0.0013520500000000, 0.0011776900000000 ] - [ -0.0003156600000000, 0.0000705200000000, -0.0004016800000000 ] - [ -0.0015850200000000, -0.0013520500000000, 0.0011776900000000 ] - [ -0.0061566600000000, 0.0240486400000000, -0.0198733600000000 ] - [ 0.0003174100000000, -0.0000741800000000, -0.0004351300000000 ] - [ -0.0000134300000000, -0.0002997400000000, -0.0014749200000000 ] - [ -0.0161178800000000, -0.0227853100000000, -0.0160898000000000 ] - [ -0.0161178800000000, 0.0227853100000000, -0.0160898000000000 ] - [ -0.0000134300000000, 0.0002997400000000, -0.0014749200000000 ] - [ 0.0031251100000000, 0.0042255400000000, 0.0030519000000000 ] - [ -0.0003509200000000, 0.0000000000000000, -0.0008695200000000 ] - [ -0.0006291800000000, 0.0000000000000000, 0.0014865600000000 ] - [ 0.0004487700000000, 0.0000000000000000, 0.0013215600000000 ] - [ 0.0003490300000000, 0.0000000000000000, -0.0008734100000000 ] - [ 0.0005491100000000, -0.0015668900000000, 0.0045146900000000 ] - [ 0.0001296000000000, 0.0003445500000000, -0.0015600300000000 ] - [ -0.0001261700000000, -0.0003528600000000, -0.0015825600000000 ] - [ 0.0001296000000000, -0.0003445500000000, -0.0015600300000000 ] - [ 0.0000223500000000, -0.0002263800000000, -0.0010087500000000 ] - [ 0.0034358200000000, -0.0024768100000000, 0.0009637700000000 ] - [ 0.0034358200000000, 0.0024768100000000, 0.0009637700000000 ] - [ 0.0000223500000000, 0.0002263800000000, -0.0010087500000000 ] - [ 0.0006621300000000, 0.0003635000000000, -0.0015621700000000 ] - [ -0.0020536100000000, 0.0048396100000000, -0.0018316000000000 ] - [ -0.0002187600000000, -0.0006813200000000, 0.0004261700000000 ] - [ -0.0002187600000000, 0.0006813200000000, 0.0004261700000000 ] - [ -0.0007037900000000, 0.0003952800000000, -0.0015411400000000 ] - [ 0.0006621300000000, -0.0003635000000000, -0.0015621700000000 ] - [ -0.0020536100000000, -0.0048396100000000, -0.0018316000000000 ] - [ -0.0002991300000000, 0.0008198100000000, -0.0024194000000000 ] - [ -0.0002991300000000, -0.0008198100000000, -0.0024194000000000 ] - [ 0.0000008100000000, 0.0000000000000000, -0.0012671400000000 ] - [ 0.0002067500000000, 0.0000000000000000, 0.0016475900000000 ] - [ 0.0003673800000000, -0.0009425100000000, -0.0010652000000000 ] - [ 0.0003198400000000, 0.0014983800000000, 0.0019745400000000 ] - [ -0.0003184500000000, -0.0010211300000000, 0.0021763000000000 ] - [ -0.0003667300000000, 0.0009450600000000, -0.0010681900000000 ] - [ -0.0003184500000000, 0.0010211300000000, 0.0021763000000000 ] - [ -0.0003667300000000, -0.0009450600000000, -0.0010681900000000 ] - [ 0.0003673800000000, 0.0009425100000000, -0.0010652000000000 ] - [ 0.0003198400000000, -0.0014983800000000, 0.0019745400000000 ] - [ -0.0003906100000000, 0.0014477200000000, 0.0004688600000000 ] - [ -0.0000156900000000, -0.0005795900000000, -0.0009915200000000 ] - [ -0.0000156900000000, 0.0005795900000000, -0.0009915200000000 ] - [ -0.0003906100000000, -0.0014477200000000, 0.0004688600000000 ] - [ -0.0007037900000000, -0.0003952800000000, -0.0015411400000000 ] - [ -0.0008965800000000, 0.0000000000000000, 0.0022264600000000 ] - [ -0.1063140100000000, 0.0000000000000000, -0.1962709500000000 ] - [ 0.0126517100000000, 0.0000000000000000, -0.0089508900000000 ] - [ 0.0009145800000000, 0.0000000000000000, 0.0021675600000000 ] - [ 0.0000194100000000, 0.0000000000000000, 0.0038017300000000 ] - [ -0.0974152500000000, 0.0000000000000000, -0.1035467500000000 ] - [ -0.0012522700000000, -0.0189019500000000, 0.0022470700000000 ] - [ 0.0000549300000000, 0.0009466900000000, 0.0036367800000000 ] - [ 0.0000549300000000, -0.0009466900000000, 0.0036367800000000 ] - [ -0.0012522700000000, 0.0189019500000000, 0.0022470700000000 ] - [ 0.0017121900000000, 0.0013035000000000, -0.0060116600000000 ] - [ 0.0000728800000000, -0.0005984300000000, 0.0015666000000000 ] - [ -0.0000816500000000, 0.0006065800000000, 0.0015880100000000 ] - [ -0.0008516300000000, -0.0009196000000000, -0.0081544600000000 ] - [ -0.0000816500000000, -0.0006065800000000, 0.0015880100000000 ] - [ -0.0008516300000000, 0.0009196000000000, -0.0081544600000000 ] - [ 0.0017121900000000, -0.0013035000000000, -0.0060116600000000 ] - [ 0.0000728800000000, 0.0005984300000000, 0.0015666000000000 ] - [ -0.0007027100000000, 0.0000000000000000, -0.0026327500000000 ] - [ -0.0004483900000000, 0.0000000000000000, 0.0014262400000000 ] - [ 0.0004465500000000, 0.0000000000000000, 0.0014295700000000 ] - [ 0.0003374000000000, 0.0000000000000000, -0.0023204100000000 ] - [ 0.0002236000000000, 0.0000000000000000, -0.0018021000000000 ] - [ 0.0000071900000000, 0.0000000000000000, 0.0013109200000000 ] - [ 0.0000568000000000, -0.0002706600000000, 0.0035069500000000 ] - [ 0.0025693700000000, 0.0027446700000000, 0.0018684500000000 ] - [ 0.0025693700000000, -0.0027446700000000, 0.0018684500000000 ] - [ 0.0000568000000000, 0.0002706600000000, 0.0035069500000000 ] - [ -0.0004061500000000, -0.0001253100000000, 0.0026659100000000 ] - [ -0.0045982000000000, -0.0203881300000000, -0.0040054500000000 ] - [ -0.0023156600000000, 0.0026645300000000, -0.0042650200000000 ] - [ 0.0003665200000000, 0.0001527100000000, 0.0026035600000000 ] - [ -0.0023156600000000, -0.0026645300000000, -0.0042650200000000 ] - [ 0.0003665200000000, -0.0001527100000000, 0.0026035600000000 ] - [ -0.0004061500000000, 0.0001253100000000, 0.0026659100000000 ] - [ -0.0045982000000000, 0.0203881300000000, -0.0040054500000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002531300000000, 0.0000055800000000, 0.0003393700000000 ] - [ 0.0000416200000000, -0.0004825100000000, -0.0007640000000000 ] - [ -0.0000888300000000, -0.0002962000000000, -0.0007637800000000 ] - [ -0.0002541900000000, 0.0000053900000000, 0.0003408800000000 ] - [ -0.0695698200000000, 0.0514776400000000, -0.1086912200000000 ] - [ -0.0000205900000000, -0.0000623500000000, 0.0001307900000000 ] - [ 0.0000486900000000, 0.0001009000000000, 0.0002800300000000 ] - [ -0.0000518000000000, 0.0000977600000000, 0.0002666200000000 ] - [ -0.0000006000000000, -0.0002102100000000, -0.0002529300000000 ] - [ 0.0183365600000000, -0.0065344400000000, 0.0163880800000000 ] - [ 0.0000107400000000, -0.0003908500000000, 0.0002401700000000 ] - [ -0.0000097500000000, 0.0001945400000000, -0.0001507200000000 ] - [ 0.0001943500000000, 0.0001124500000000, -0.0002060700000000 ] - [ 0.0002537500000000, -0.0002980500000000, 0.0003596900000000 ] - [ -0.0046552900000000, 0.0006231500000000, -0.0061708700000000 ] - [ -0.0002552000000000, -0.0003047700000000, 0.0003615400000000 ] - [ -0.0001619800000000, 0.0000955700000000, -0.0002117300000000 ] - [ 0.0001615100000000, -0.0001004500000000, -0.0002959500000000 ] - [ 0.0041372600000000, 0.0015439300000000, 0.0007471300000000 ] - [ 0.0000003900000000, 0.0003438200000000, -0.0000166800000000 ] - [ 0.0004242900000000, -0.0002688100000000, -0.0001097400000000 ] - [ 0.0000019400000000, -0.0000108600000000, -0.0007322700000000 ] - [ 0.0000390300000000, 0.0000857500000000, 0.0000172900000000 ] - [ 0.0003480500000000, -0.0004969400000000, -0.0003832300000000 ] - [ -0.0064751800000000, -0.0014117000000000, 0.0004007500000000 ] - [ -0.0003150700000000, -0.0011229400000000, 0.0003982300000000 ] - [ -0.0003316400000000, 0.0004303500000000, -0.0003295000000000 ] - [ 0.0020491700000000, -0.0015189400000000, -0.0009288700000000 ] - [ -0.0003482300000000, -0.0004991700000000, -0.0003820600000000 ] - [ 0.0003306400000000, 0.0004342800000000, -0.0003384500000000 ] - [ 0.0004067900000000, -0.0011581900000000, 0.0004114300000000 ] - [ 0.0000213100000000, -0.0003972900000000, -0.0002578100000000 ] - [ -0.0000061900000000, 0.0001316800000000, 0.0000568000000000 ] - [ -0.0000075100000000, -0.0000221900000000, 0.0000094300000000 ] - [ 0.0003259800000000, 0.0004198900000000, -0.0006318900000000 ] - [ -0.0001608100000000, -0.0000999000000000, -0.0002947100000000 ] - [ 0.0003057100000000, -0.0002906100000000, -0.0003336600000000 ] - [ 0.0001379900000000, 0.0000052600000000, -0.0000821600000000 ] - [ -0.0001383800000000, 0.0000055000000000, -0.0000871100000000 ] - [ -0.0003438700000000, -0.0004832900000000, -0.0003510600000000 ] - [ 0.0000206500000000, -0.0000634600000000, 0.0001318900000000 ] - [ 0.0061482300000000, 0.0020680400000000, -0.0049264200000000 ] - [ -0.0000983800000000, -0.0004021700000000, -0.0003984800000000 ] - [ 0.0000867300000000, -0.0003771200000000, -0.0003932200000000 ] - [ 0.0185213600000000, -0.0069870700000000, 0.0160684400000000 ] - [ -0.0000005800000000, 0.0001643900000000, 0.0003601200000000 ] - [ -0.0000098200000000, -0.0001736700000000, 0.0004622600000000 ] - [ 0.0000074500000000, -0.0000215500000000, -0.0003735400000000 ] - [ 0.0000814700000000, -0.0001329500000000, -0.0003279000000000 ] - [ 0.0001729200000000, -0.0000739800000000, 0.0004724900000000 ] - [ -0.0001740400000000, 0.0000701100000000, 0.0003935300000000 ] - [ -0.0001400200000000, -0.0000566800000000, 0.0004809100000000 ] - [ -0.0000809000000000, -0.0001287400000000, -0.0003253100000000 ] - [ -0.0042765400000000, 0.0004478900000000, -0.0069040400000000 ] - [ 0.0001751700000000, 0.0000708900000000, 0.0003914000000000 ] - [ 0.0004328900000000, 0.0005681900000000, -0.0001190000000000 ] - [ 0.0000006400000000, -0.0004954500000000, -0.0000142200000000 ] - [ 0.0000238100000000, 0.0000886800000000, -0.0015877800000000 ] - [ 0.0000017900000000, -0.0000107000000000, 0.0008679700000000 ] - [ 0.0027391800000000, -0.0024444700000000, -0.0018359800000000 ] - [ 0.0003499400000000, 0.0004482100000000, 0.0005265000000000 ] - [ -0.0003664600000000, -0.0005135700000000, 0.0005708800000000 ] - [ -0.0002916700000000, -0.0002253600000000, -0.0005006700000000 ] - [ -0.0003495100000000, 0.0004506400000000, 0.0005242700000000 ] - [ -0.0071517600000000, -0.0024246600000000, -0.0004823200000000 ] - [ 0.0003825300000000, -0.0001689600000000, -0.0005126600000000 ] - [ 0.0003663100000000, -0.0005175800000000, 0.0005795700000000 ] - [ 0.0000107500000000, 0.0001276700000000, 0.0001242300000000 ] - [ 0.0000059800000000, -0.0003921900000000, -0.0003263900000000 ] - [ 0.0003164100000000, 0.0004123200000000, -0.0006934600000000 ] - [ 0.0000094000000000, -0.0000184100000000, 0.0000783200000000 ] - [ 0.0038280700000000, 0.0013811900000000, 0.0000815400000000 ] - [ 0.0005207500000000, 0.0011428000000000, 0.0014846800000000 ] - [ -0.0006234400000000, 0.0000450900000000, -0.0002169400000000 ] - [ 0.0006205200000000, 0.0000508300000000, -0.0002250400000000 ] - [ -0.0003651200000000, 0.0012236000000000, 0.0012477800000000 ] - [ -0.0002016000000000, 0.0007248400000000, 0.0018562500000000 ] - [ -0.0000017700000000, -0.0000788300000000, -0.0008425000000000 ] - [ -0.0000012900000000, 0.0000316000000000, 0.0006046600000000 ] - [ -0.0031045500000000, -0.0007564800000000, 0.0007909600000000 ] - [ -0.0000013500000000, 0.0004422400000000, -0.0005813900000000 ] - [ -0.0000285100000000, -0.0001378000000000, 0.0005320600000000 ] - [ -0.0003116700000000, -0.0000166600000000, 0.0000826600000000 ] - [ -0.0003283100000000, 0.0006812500000000, -0.0002389200000000 ] - [ 0.0375361400000000, -0.0195717100000000, 0.0395261800000000 ] - [ 0.0002744800000000, 0.0000498500000000, 0.0003251800000000 ] - [ 0.0003304300000000, 0.0007310900000000, -0.0002515200000000 ] - [ 0.0003304400000000, -0.0000190600000000, 0.0001209300000000 ] - [ -0.0002729800000000, 0.0000524200000000, 0.0003242800000000 ] - [ -0.0167238000000000, 0.0001434700000000, 0.0054074600000000 ] - [ -0.0005997500000000, 0.0000509000000000, -0.0002020900000000 ] - [ -0.0015787100000000, 0.0012015000000000, 0.0012204700000000 ] - [ 0.0017637200000000, 0.0011804300000000, 0.0015099900000000 ] - [ 0.0005971800000000, 0.0000455300000000, -0.0001940500000000 ] - [ -0.0000021600000000, -0.0000775100000000, 0.0004351900000000 ] - [ -0.0002113900000000, 0.0007176600000000, 0.0005738200000000 ] - [ -0.0031730100000000, -0.0007721100000000, 0.0020830100000000 ] - [ -0.0000017900000000, 0.0000707000000000, -0.0006973200000000 ] - [ -0.0000287200000000, -0.0001772700000000, -0.0007657700000000 ] - [ -0.0000038000000000, 0.0004796600000000, 0.0007192900000000 ] - [ -0.0001948200000000, 0.0007692300000000, 0.0007170200000000 ] - [ -0.0001975300000000, -0.0000642000000000, -0.0008445400000000 ] - [ 0.0002555900000000, 0.0000972900000000, -0.0006420900000000 ] - [ -0.0162232800000000, 0.0001168400000000, 0.0063429700000000 ] - [ 0.0002166300000000, -0.0000621500000000, -0.0008836400000000 ] - [ 0.0002026600000000, 0.0007294300000000, 0.0007263000000000 ] - [ 0.0364087500000000, -0.0194615700000000, 0.0402209500000000 ] - [ -0.0002539200000000, 0.0000948800000000, -0.0006410000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000156300000000, -0.0000294800000000, -0.0001384500000000 ] - [ -0.0025154400000000, 0.0025651500000000, 0.0042480300000000 ] - [ 0.0002004400000000, 0.0002755200000000, 0.0013544600000000 ] - [ -0.0000203900000000, -0.0000298800000000, -0.0001321800000000 ] - [ 0.0514810900000000, -0.1555919900000000, 0.2264489200000000 ] - [ 0.0000623000000000, 0.0002080800000000, -0.0003914100000000 ] - [ -0.0001008200000000, -0.0002833500000000, -0.0007605800000000 ] - [ 0.0000977500000000, -0.0002927800000000, -0.0007774300000000 ] - [ -0.0000066800000000, -0.0000967700000000, -0.0004644200000000 ] - [ -0.0092835900000000, -0.0045205000000000, -0.0045686900000000 ] - [ -0.0004697600000000, 0.0012151000000000, 0.0005102300000000 ] - [ -0.0000132400000000, 0.0001249800000000, -0.0006487700000000 ] - [ 0.0003401500000000, 0.0000834500000000, -0.0008700900000000 ] - [ -0.0002477100000000, 0.0010461600000000, 0.0001329200000000 ] - [ 0.0022492900000000, -0.0083434500000000, -0.0029718700000000 ] - [ 0.0004789200000000, 0.0015786200000000, -0.0000939300000000 ] - [ -0.0003057700000000, 0.0000559700000000, -0.0008719100000000 ] - [ 0.0001750500000000, 0.0000029100000000, -0.0004740500000000 ] - [ -0.0012044600000000, -0.0018434200000000, 0.0000866600000000 ] - [ 0.0000402400000000, 0.0008569700000000, 0.0000539800000000 ] - [ 0.0003680300000000, -0.0012263100000000, -0.0012301800000000 ] - [ 0.0000075400000000, 0.0000259000000000, -0.0009696600000000 ] - [ 0.0036032500000000, 0.0021513400000000, 0.0020184400000000 ] - [ 0.0003425500000000, -0.0003783100000000, -0.0006676100000000 ] - [ 0.0010108800000000, 0.0267758900000000, -0.0130651100000000 ] - [ 0.0002776200000000, 0.0019356900000000, 0.0000798100000000 ] - [ -0.0003631200000000, 0.0005512400000000, -0.0007695100000000 ] - [ -0.0005366300000000, 0.0000063700000000, 0.0010076200000000 ] - [ -0.0003431000000000, -0.0003850200000000, -0.0006542300000000 ] - [ 0.0003622700000000, 0.0005490000000000, -0.0007900000000000 ] - [ -0.0002562100000000, 0.0065596200000000, 0.0002320400000000 ] - [ -0.0003320300000000, 0.0019697300000000, 0.0016338100000000 ] - [ -0.0000082600000000, -0.0005673400000000, -0.0004310400000000 ] - [ -0.0000084500000000, 0.0000916800000000, -0.0001302300000000 ] - [ -0.0002025700000000, -0.0034425200000000, 0.0022679700000000 ] - [ -0.0001657900000000, 0.0000133000000000, -0.0004774400000000 ] - [ 0.0005911300000000, 0.0002707100000000, 0.0017848700000000 ] - [ 0.0003717800000000, -0.0000315400000000, -0.0005561900000000 ] - [ -0.0003760500000000, -0.0000311000000000, -0.0005658300000000 ] - [ -0.0029204900000000, 0.0025758800000000, 0.0046928800000000 ] - [ -0.0000634500000000, 0.0002006500000000, -0.0003817500000000 ] - [ -0.0020682000000000, -0.0038485400000000, 0.0055117300000000 ] - [ 0.0004021800000000, 0.0030935300000000, 0.0025837500000000 ] - [ -0.0003772600000000, 0.0017925200000000, 0.0016646600000000 ] - [ -0.0093346700000000, -0.0048036500000000, -0.0052013700000000 ] - [ -0.0000065400000000, 0.0002789100000000, 0.0001500600000000 ] - [ -0.0000131100000000, -0.0002430600000000, -0.0000359300000000 ] - [ -0.0004654900000000, 0.0015823600000000, -0.0001020900000000 ] - [ 0.0008096400000000, 0.0017428300000000, -0.0007753600000000 ] - [ 0.0000270900000000, -0.0001118500000000, -0.0001910700000000 ] - [ -0.0001604200000000, 0.0001732000000000, 0.0002168400000000 ] - [ 0.0000075500000000, -0.0000841500000000, -0.0001865000000000 ] - [ -0.0005806700000000, 0.0012136800000000, -0.0005489200000000 ] - [ 0.0026307400000000, -0.0084780400000000, -0.0037632600000000 ] - [ 0.0001699000000000, 0.0001836200000000, 0.0002102200000000 ] - [ 0.0003754400000000, -0.0003919700000000, -0.0012514500000000 ] - [ 0.0000399600000000, 0.0000146700000000, 0.0000641300000000 ] - [ 0.0036255600000000, 0.0021541000000000, 0.0004221100000000 ] - [ 0.0000074900000000, 0.0000249100000000, 0.0006310100000000 ] - [ 0.0001728500000000, -0.0009703300000000, 0.0000897800000000 ] - [ 0.0003549100000000, 0.0005603000000000, 0.0002517800000000 ] - [ -0.0003353700000000, -0.0004019700000000, 0.0001184000000000 ] - [ -0.0009555100000000, 0.0075327000000000, -0.0006777200000000 ] - [ -0.0003548400000000, 0.0005671600000000, 0.0002374000000000 ] - [ 0.0003127400000000, 0.0262533600000000, -0.0143156400000000 ] - [ 0.0009761800000000, 0.0028807800000000, -0.0008295800000000 ] - [ 0.0003353400000000, -0.0003998200000000, 0.0001390200000000 ] - [ 0.0000086000000000, -0.0005762400000000, -0.0003667300000000 ] - [ -0.0003518200000000, 0.0019701200000000, 0.0015702800000000 ] - [ -0.0002187600000000, -0.0034737300000000, 0.0022144600000000 ] - [ 0.0000084300000000, 0.0000911600000000, -0.0000596400000000 ] - [ -0.0015381700000000, -0.0020155700000000, -0.0005977900000000 ] - [ -0.0040199500000000, -0.0166639900000000, -0.0096329200000000 ] - [ -0.0005600400000000, -0.0001180300000000, 0.0005625400000000 ] - [ 0.0005480100000000, -0.0001128100000000, 0.0005361200000000 ] - [ -0.0024496800000000, -0.0019139500000000, -0.0001509000000000 ] - [ 0.0030769700000000, -0.0001699400000000, -0.0054716000000000 ] - [ 0.0000038100000000, 0.0003032000000000, -0.0000878900000000 ] - [ -0.0000121800000000, -0.0003207000000000, 0.0007554300000000 ] - [ -0.0021923000000000, 0.0060134100000000, -0.0001344600000000 ] - [ -0.0002727000000000, -0.0027881200000000, -0.0007929800000000 ] - [ -0.0000209700000000, 0.0006302900000000, 0.0019460400000000 ] - [ -0.0002602600000000, 0.0001690100000000, 0.0014661300000000 ] - [ 0.0002095700000000, -0.0035182400000000, -0.0013911500000000 ] - [ -0.0193840900000000, 0.0706581200000000, -0.0854678400000000 ] - [ 0.0002404000000000, -0.0003085300000000, 0.0009586000000000 ] - [ 0.0005601300000000, -0.0060356600000000, -0.0014028300000000 ] - [ 0.0002835400000000, 0.0001882200000000, 0.0015123700000000 ] - [ -0.0002295400000000, -0.0002908700000000, 0.0009401300000000 ] - [ 0.0063062700000000, 0.0038164000000000, -0.0052314900000000 ] - [ -0.0006726800000000, -0.0001089300000000, 0.0005590600000000 ] - [ -0.0036878400000000, -0.0018966600000000, -0.0001637600000000 ] - [ -0.0028202600000000, -0.0167298300000000, -0.0097039800000000 ] - [ 0.0006607800000000, -0.0001139200000000, 0.0005856300000000 ] - [ 0.0000036100000000, 0.0003106600000000, 0.0011885000000000 ] - [ 0.0030966300000000, -0.0001552500000000, -0.0067773400000000 ] - [ -0.0022474500000000, 0.0060309500000000, 0.0011845500000000 ] - [ -0.0000122200000000, -0.0002795300000000, -0.0005554800000000 ] - [ -0.0000207000000000, 0.0005946800000000, 0.0006569500000000 ] - [ -0.0002700000000000, -0.0027461100000000, 0.0004997400000000 ] - [ 0.0000296900000000, -0.0059789400000000, -0.0004426600000000 ] - [ -0.0002439300000000, 0.0001398500000000, 0.0005480400000000 ] - [ 0.0002988300000000, -0.0002480800000000, -0.0000288900000000 ] - [ 0.0068822200000000, 0.0037429600000000, -0.0042888300000000 ] - [ 0.0002672100000000, 0.0001205600000000, 0.0005014000000000 ] - [ 0.0007335500000000, -0.0034727600000000, -0.0004262200000000 ] - [ -0.0193720900000000, 0.0706108100000000, -0.0821122600000000 ] - [ -0.0002880000000000, -0.0002654700000000, -0.0000104300000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010079600000000, 0.0001739400000000, 0.0017937900000000 ] - [ 0.0032292100000000, -0.0000592500000000, -0.0072596900000000 ] - [ -0.0024041700000000, 0.0002865300000000, -0.0047211100000000 ] - [ -0.0010028400000000, 0.0001738500000000, 0.0017695700000000 ] - [ -0.1087568100000000, 0.2265675900000000, -0.5170313800000000 ] - [ -0.0001306700000000, -0.0003916200000000, 0.0011536900000000 ] - [ 0.0002800200000000, 0.0007608400000000, 0.0029918600000000 ] - [ -0.0002665700000000, 0.0007775800000000, 0.0030517000000000 ] - [ 0.0000078700000000, -0.0002397800000000, 0.0001538000000000 ] - [ 0.0287119900000000, -0.0068217000000000, 0.0092702500000000 ] - [ 0.0003561800000000, -0.0011927500000000, -0.0003106200000000 ] - [ 0.0000452000000000, 0.0000511700000000, 0.0009869000000000 ] - [ -0.0011366100000000, -0.0006840200000000, 0.0023792400000000 ] - [ 0.0000468000000000, -0.0004285400000000, -0.0000604900000000 ] - [ -0.0161053700000000, 0.0034696000000000, 0.0346414400000000 ] - [ -0.0002342800000000, -0.0008059100000000, 0.0001150700000000 ] - [ 0.0009704600000000, -0.0005760700000000, 0.0023763600000000 ] - [ -0.0001247600000000, 0.0001071000000000, 0.0002700100000000 ] - [ -0.0011512100000000, 0.0012288500000000, -0.0015127700000000 ] - [ -0.0000349900000000, 0.0003790200000000, 0.0003708400000000 ] - [ -0.0025066100000000, 0.0016793700000000, 0.0083756000000000 ] - [ -0.0000115800000000, -0.0001191600000000, -0.0001186700000000 ] - [ -0.0022336600000000, -0.0018548500000000, -0.0023951900000000 ] - [ 0.0003578200000000, -0.0004663500000000, 0.0002298300000000 ] - [ -0.0009248000000000, -0.0266829900000000, 0.0002008400000000 ] - [ -0.0007570700000000, -0.0025012000000000, -0.0003021700000000 ] - [ -0.0002799100000000, -0.0003419400000000, 0.0007392400000000 ] - [ 0.0020032600000000, -0.0038468400000000, -0.0037302500000000 ] - [ -0.0003573100000000, -0.0004535200000000, 0.0002120700000000 ] - [ 0.0002824600000000, -0.0003530700000000, 0.0007879600000000 ] - [ 0.0008075800000000, -0.0061230200000000, -0.0005911200000000 ] - [ 0.0001199200000000, 0.0005995600000000, -0.0011498900000000 ] - [ -0.0000089300000000, 0.0022250900000000, 0.0022439800000000 ] - [ -0.0000144400000000, 0.0003482300000000, 0.0004998100000000 ] - [ -0.0017570300000000, 0.0086931700000000, -0.0028854300000000 ] - [ 0.0001144200000000, 0.0000971900000000, 0.0002769400000000 ] - [ -0.0020139500000000, 0.0002865600000000, -0.0043007200000000 ] - [ -0.0006104700000000, 0.0001755900000000, 0.0013468600000000 ] - [ 0.0006160700000000, 0.0001758000000000, 0.0013678400000000 ] - [ 0.0028458800000000, -0.0000694300000000, -0.0068447800000000 ] - [ 0.0001318600000000, -0.0003818500000000, 0.0011413000000000 ] - [ 0.0049263900000000, 0.0055118500000000, -0.0153508500000000 ] - [ -0.0003985700000000, -0.0025838600000000, -0.0032645800000000 ] - [ 0.0003933800000000, -0.0016644400000000, -0.0025245900000000 ] - [ 0.0289353500000000, -0.0072744900000000, 0.0087116100000000 ] - [ 0.0000079700000000, 0.0001351900000000, 0.0007671100000000 ] - [ 0.0000456900000000, -0.0003190400000000, 0.0016014600000000 ] - [ 0.0003546600000000, -0.0008217800000000, -0.0009267600000000 ] - [ 0.0001026400000000, -0.0006339000000000, -0.0005778800000000 ] - [ 0.0013063800000000, -0.0007466800000000, 0.0030656600000000 ] - [ -0.0004582400000000, 0.0002769400000000, 0.0009576600000000 ] - [ -0.0014737000000000, -0.0008553200000000, 0.0030717900000000 ] - [ -0.0002889800000000, -0.0002574700000000, -0.0007500600000000 ] - [ -0.0159709200000000, 0.0032875700000000, 0.0345798300000000 ] - [ 0.0004481900000000, 0.0002671800000000, 0.0009613000000000 ] - [ -0.0025255200000000, 0.0025308900000000, 0.0084040400000000 ] - [ -0.0000348500000000, -0.0004598600000000, 0.0003645900000000 ] - [ -0.0022414100000000, -0.0018619400000000, -0.0039935100000000 ] - [ -0.0000116200000000, -0.0001176800000000, 0.0014828800000000 ] - [ 0.0026922200000000, -0.0047831200000000, -0.0046277000000000 ] - [ 0.0003412400000000, 0.0004968700000000, 0.0011210000000000 ] - [ -0.0004145100000000, -0.0012977300000000, 0.0016955400000000 ] - [ 0.0001117900000000, -0.0051839600000000, -0.0014982000000000 ] - [ -0.0003400900000000, 0.0004842700000000, 0.0011378300000000 ] - [ -0.0016355800000000, -0.0275443200000000, -0.0006311800000000 ] - [ -0.0000617700000000, -0.0015558900000000, -0.0012089400000000 ] - [ 0.0004178800000000, -0.0012869100000000, 0.0016469400000000 ] - [ 0.0000080700000000, 0.0022282800000000, 0.0023174600000000 ] - [ 0.0001045500000000, 0.0006051300000000, -0.0012256100000000 ] - [ -0.0017816100000000, 0.0087215900000000, -0.0029730000000000 ] - [ 0.0000023700000000, 0.0003576700000000, 0.0005664600000000 ] - [ -0.0015106200000000, 0.0010563000000000, -0.0022193600000000 ] - [ 0.0016009400000000, 0.0134836500000000, 0.0152645000000000 ] - [ -0.0008593500000000, 0.0005327100000000, -0.0022376900000000 ] - [ 0.0008760400000000, 0.0005081000000000, -0.0021856400000000 ] - [ 0.0026612600000000, 0.0040102100000000, 0.0056866100000000 ] - [ -0.0006028900000000, -0.0059568800000000, 0.0092740200000000 ] - [ 0.0000126200000000, -0.0016692000000000, -0.0034215100000000 ] - [ 0.0000184700000000, -0.0003861400000000, -0.0002546400000000 ] - [ 0.0184208200000000, -0.0150474500000000, -0.0087699200000000 ] - [ 0.0002390800000000, 0.0003094900000000, -0.0005597100000000 ] - [ 0.0000599800000000, -0.0009568200000000, -0.0071629000000000 ] - [ 0.0000648500000000, 0.0005297800000000, -0.0034821500000000 ] - [ -0.0004803300000000, 0.0025408100000000, 0.0017643500000000 ] - [ 0.0376527500000000, -0.0798505000000000, 0.1988883400000000 ] - [ 0.0002022200000000, 0.0001582300000000, -0.0009877800000000 ] - [ -0.0001136100000000, 0.0043278800000000, 0.0018158200000000 ] - [ -0.0001491600000000, 0.0005241400000000, -0.0036602000000000 ] - [ -0.0002155200000000, 0.0001366400000000, -0.0009681300000000 ] - [ -0.0161261200000000, -0.0001090000000000, 0.0170991000000000 ] - [ -0.0003445800000000, 0.0005041500000000, -0.0021635700000000 ] - [ 0.0014533300000000, 0.0040135500000000, 0.0056580600000000 ] - [ 0.0028250800000000, 0.0135345600000000, 0.0152451000000000 ] - [ 0.0003613200000000, 0.0005287400000000, -0.0022155100000000 ] - [ 0.0000126000000000, -0.0016760200000000, -0.0021443700000000 ] - [ -0.0006161100000000, -0.0059638700000000, 0.0080302500000000 ] - [ 0.0185293300000000, -0.0151608000000000, -0.0074645400000000 ] - [ 0.0000183100000000, -0.0003502000000000, -0.0015475200000000 ] - [ 0.0000609300000000, -0.0009996300000000, -0.0084801000000000 ] - [ 0.0002378600000000, 0.0003475300000000, 0.0007513100000000 ] - [ -0.0006410200000000, 0.0043639900000000, 0.0027883600000000 ] - [ -0.0006793300000000, 0.0004828900000000, -0.0046287200000000 ] - [ 0.0003128000000000, 0.0001837300000000, -0.0019324100000000 ] - [ -0.0155957200000000, -0.0001534200000000, 0.0181248400000000 ] - [ 0.0005943100000000, 0.0004880100000000, -0.0044500200000000 ] - [ 0.0000501000000000, 0.0025823800000000, 0.0027345400000000 ] - [ 0.0403230800000000, -0.0865909200000000, 0.2113302800000000 ] - [ -0.0003260400000000, 0.0002055500000000, -0.0019519300000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009490100000000, 0.0007277200000000, 0.0006500200000000 ] - [ 0.0002032100000000, 0.0000056200000000, -0.0002064300000000 ] - [ -0.0001862200000000, -0.0000041800000000, -0.0002152200000000 ] - [ 0.0005699600000000, -0.0007234700000000, -0.0002373300000000 ] - [ -0.0000005800000000, -0.0000065400000000, 0.0000083800000000 ] - [ 0.0184571200000000, 0.0093158100000000, -0.0289222100000000 ] - [ 0.0000093700000000, 0.0004681700000000, 0.0003553000000000 ] - [ 0.0000089500000000, -0.0004671500000000, -0.0003555000000000 ] - [ -0.6163340400000000, 0.0024416000000000, 0.0040260400000000 ] - [ -0.0000293200000000, 0.0001876200000000, 0.0003065200000000 ] - [ -0.0001508000000000, -0.0001850200000000, 0.0003062100000000 ] - [ -0.0011615400000000, 0.0001852900000000, -0.0003065300000000 ] - [ 0.0004865100000000, 0.0005787300000000, -0.0006745800000000 ] - [ 0.0003650600000000, -0.0001887100000000, 0.0002778100000000 ] - [ -0.0001506000000000, 0.0000701700000000, 0.0003504800000000 ] - [ 0.0000217300000000, 0.0000142700000000, 0.0004192800000000 ] - [ 0.0001484000000000, -0.0004055000000000, -0.0000135800000000 ] - [ 0.0456707100000000, -0.0124662300000000, -0.0160976100000000 ] - [ 0.0001853100000000, 0.0001013900000000, 0.0003370100000000 ] - [ 0.0037773400000000, 0.0004282300000000, 0.0000363300000000 ] - [ 0.0001060500000000, -0.0004196700000000, 0.0000007100000000 ] - [ -0.0015999400000000, -0.0000037300000000, -0.0007974500000000 ] - [ -0.0000148000000000, 0.0000002600000000, 0.0008007600000000 ] - [ 0.0003327200000000, 0.0028214000000000, -0.0017372700000000 ] - [ 0.0003487200000000, 0.0004774200000000, 0.0004542300000000 ] - [ -0.0003482500000000, -0.0004810900000000, 0.0004583800000000 ] - [ -0.0003873500000000, -0.0001321500000000, -0.0003542300000000 ] - [ -0.0003491100000000, 0.0004716100000000, 0.0004552100000000 ] - [ -0.0003611400000000, -0.0037669500000000, 0.0008282300000000 ] - [ 0.0003083800000000, 0.0010800400000000, -0.0005549000000000 ] - [ 0.0003493300000000, -0.0004668200000000, 0.0004526700000000 ] - [ 0.0000636000000000, 0.0000034300000000, 0.0000396900000000 ] - [ 0.0002996500000000, 0.0000089000000000, -0.0000342600000000 ] - [ 0.0043851300000000, 0.0000371200000000, -0.0000389300000000 ] - [ 0.0000299700000000, 0.0000040600000000, 0.0000336000000000 ] - [ 0.0458660800000000, 0.0123960900000000, 0.0155874800000000 ] - [ 0.0001811700000000, 0.0000069500000000, 0.0001921000000000 ] - [ -0.0019334700000000, 0.0018575100000000, 0.0032086300000000 ] - [ -0.0023302000000000, -0.0018558500000000, -0.0036374100000000 ] - [ -0.0002108500000000, -0.0000071500000000, 0.0002348300000000 ] - [ 0.0183995900000000, -0.0093034900000000, 0.0287250600000000 ] - [ -0.0000005600000000, 0.0000066500000000, -0.0000074100000000 ] - [ -0.0000098800000000, 0.0000132900000000, 0.0000474300000000 ] - [ -0.0000095800000000, -0.0000129100000000, -0.0000433600000000 ] - [ 0.0000094100000000, -0.0001872700000000, -0.0003060900000000 ] - [ 0.0095015000000000, 0.0001875400000000, 0.0003047600000000 ] - [ 0.0003974000000000, -0.0001840700000000, 0.0003063200000000 ] - [ 0.0000301900000000, 0.0001846400000000, -0.0003062100000000 ] - [ 0.0001403300000000, 0.0000701600000000, -0.0003359100000000 ] - [ 0.0000408200000000, 0.0000091200000000, 0.0001812100000000 ] - [ -0.0021559500000000, 0.0005095700000000, 0.0039431800000000 ] - [ -0.0002938600000000, -0.0001779100000000, 0.0005055800000000 ] - [ -0.0001934500000000, 0.0000986200000000, -0.0003480400000000 ] - [ 0.0001624600000000, -0.0000820700000000, -0.0003436100000000 ] - [ -0.0018255300000000, -0.0003400100000000, -0.0032606000000000 ] - [ -0.0000306200000000, 0.0004207500000000, 0.0000006100000000 ] - [ -0.0005737600000000, -0.0004206300000000, 0.0000032600000000 ] - [ 0.0000481700000000, -0.0000003300000000, -0.0007998300000000 ] - [ 0.0095268300000000, 0.0000003300000000, 0.0007987500000000 ] - [ 0.0003486700000000, -0.0004524500000000, -0.0004765900000000 ] - [ 0.0184824100000000, 0.0274535600000000, 0.0114292300000000 ] - [ -0.0004293300000000, -0.0045800100000000, 0.0004026200000000 ] - [ -0.0003537100000000, 0.0004459500000000, -0.0003846400000000 ] - [ 0.0178339800000000, -0.0266760700000000, -0.0105890300000000 ] - [ -0.0003493100000000, -0.0004954000000000, -0.0004318500000000 ] - [ 0.0003444600000000, 0.0004988900000000, -0.0005230100000000 ] - [ 0.0002701900000000, 0.0036314600000000, 0.0005064200000000 ] - [ -0.0007002200000000, 0.0000001200000000, 0.0000349700000000 ] - [ -0.0000185500000000, 0.0000020400000000, -0.0000341100000000 ] - [ -0.0000177400000000, -0.0000022200000000, -0.0000328200000000 ] - [ -0.0011257300000000, 0.0000017600000000, 0.0000365400000000 ] - [ -0.0001718500000000, -0.0000876600000000, -0.0003422700000000 ] - [ -0.0005953300000000, -0.0000094000000000, 0.0000107400000000 ] - [ 0.0007204900000000, -0.0026468000000000, -0.0007251700000000 ] - [ 0.0019245300000000, 0.0026528500000000, 0.0007060500000000 ] - [ 0.0006244500000000, 0.0000089200000000, 0.0000088600000000 ] - [ -0.0000556800000000, -0.0000041200000000, 0.0006354500000000 ] - [ -0.0021417400000000, -0.0000209100000000, -0.0006208000000000 ] - [ -0.0317499700000000, -0.0000537200000000, 0.0006270400000000 ] - [ -0.0000599500000000, 0.0000174700000000, -0.0006512100000000 ] - [ -0.0004480600000000, -0.0000198600000000, -0.0006734800000000 ] - [ -0.0007932900000000, 0.0000145000000000, 0.0006526400000000 ] - [ 0.0006686500000000, -0.0021312000000000, 0.0008633500000000 ] - [ -0.0001208600000000, -0.0000209400000000, -0.0002607600000000 ] - [ 0.0002898500000000, 0.0000549600000000, -0.0005044700000000 ] - [ 0.2465333000000000, -0.0340942100000000, -0.0544132200000000 ] - [ 0.0004130400000000, -0.0000194900000000, -0.0007116100000000 ] - [ 0.0011992600000000, 0.0021703200000000, 0.0001064500000000 ] - [ 0.2298641800000000, 0.0314911300000000, 0.0511582300000000 ] - [ -0.0002387500000000, -0.0000102500000000, -0.0004626500000000 ] - [ -0.0055659000000000, -0.0145336700000000, -0.0103378200000000 ] - [ -0.0006498500000000, -0.0000421000000000, 0.0000569400000000 ] - [ 0.0005711800000000, 0.0000441400000000, -0.0000809600000000 ] - [ -0.0043399500000000, 0.0145133600000000, 0.0103530500000000 ] - [ 0.0049458800000000, -0.0000043200000000, 0.0006331800000000 ] - [ 0.0000395300000000, 0.0000003700000000, -0.0006392500000000 ] - [ 0.0000174900000000, -0.0000195800000000, 0.0006499900000000 ] - [ 0.0046562100000000, 0.0000216700000000, -0.0006563500000000 ] - [ 0.0003075800000000, -0.0000209800000000, -0.0006531300000000 ] - [ 0.0000461700000000, 0.0000195900000000, 0.0006485500000000 ] - [ -0.0002923000000000, 0.0000116700000000, 0.0004740300000000 ] - [ -0.0006113300000000, -0.0002319800000000, -0.0000427700000000 ] - [ -0.0048105700000000, 0.0075242100000000, -0.0170242200000000 ] - [ 0.0002557100000000, -0.0000210500000000, 0.0004861900000000 ] - [ -0.0000829700000000, 0.0001860300000000, -0.0009236700000000 ] - [ 0.0002353400000000, 0.0000337100000000, 0.0004897500000000 ] - [ -0.0002722200000000, -0.0000254600000000, 0.0004794900000000 ] - [ -0.0053361700000000, -0.0074760300000000, 0.0160445800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004904500000000, 0.0008836500000000, -0.0000604400000000 ] - [ 0.0001092400000000, 0.0001299300000000, -0.0000269800000000 ] - [ -0.0001092400000000, 0.0001299300000000, -0.0000269800000000 ] - [ -0.0004904500000000, 0.0008836500000000, -0.0000604400000000 ] - [ -0.0000228800000000, 0.0000911200000000, -0.0000515900000000 ] - [ 0.0067520400000000, -0.0046838200000000, -0.0070405100000000 ] - [ 0.0002060700000000, 0.0013977400000000, 0.0010063000000000 ] - [ -0.0002060700000000, 0.0013977400000000, 0.0010063000000000 ] - [ 0.0000000000000000, -0.0649769000000000, -0.0158820200000000 ] - [ 0.0000000000000000, 0.0002494700000000, 0.0002340700000000 ] - [ 0.0000000000000000, -0.0003834200000000, 0.0004130000000000 ] - [ 0.0000000000000000, 0.0013109200000000, -0.0003837300000000 ] - [ 0.0008094800000000, 0.0013809100000000, -0.0009938000000000 ] - [ 0.0004501500000000, -0.0004435500000000, 0.0008350800000000 ] - [ -0.0002045200000000, 0.0002412000000000, 0.0002602000000000 ] - [ -0.0004501500000000, -0.0004435500000000, 0.0008350800000000 ] - [ -0.0008094800000000, 0.0013809100000000, -0.0009938000000000 ] - [ -0.0067843800000000, -0.0042630300000000, 0.0014761600000000 ] - [ 0.0002045200000000, 0.0002412000000000, 0.0002602000000000 ] - [ 0.0000000000000000, 0.0004497900000000, 0.0019735600000000 ] - [ 0.0000000000000000, 0.0000482300000000, -0.0003915900000000 ] - [ 0.0000000000000000, 0.0011872000000000, -0.0016199800000000 ] - [ 0.0000000000000000, 0.0000691400000000, 0.0008743800000000 ] - [ 0.0005039200000000, -0.0000381600000000, -0.0009007900000000 ] - [ 0.0003745900000000, 0.0007202300000000, 0.0005468400000000 ] - [ -0.0003406700000000, -0.0004448100000000, 0.0004769500000000 ] - [ -0.0007085800000000, 0.0022544100000000, -0.0009685300000000 ] - [ -0.0003745900000000, 0.0007202300000000, 0.0005468400000000 ] - [ -0.0005039200000000, -0.0000381600000000, -0.0009007900000000 ] - [ 0.0007085800000000, 0.0022544100000000, -0.0009685300000000 ] - [ 0.0003406700000000, -0.0004448100000000, 0.0004769500000000 ] - [ 0.0000000000000000, 0.0004070300000000, 0.0005461700000000 ] - [ 0.0000000000000000, 0.0020033200000000, 0.0005636200000000 ] - [ 0.0000000000000000, 0.0008329100000000, -0.0000458000000000 ] - [ 0.0000000000000000, 0.0005221000000000, -0.0000543700000000 ] - [ 0.0067843800000000, -0.0042630300000000, 0.0014761600000000 ] - [ 0.0002138100000000, -0.0000843600000000, 0.0002505300000000 ] - [ -0.0011244900000000, 0.0006027700000000, 0.0024468000000000 ] - [ 0.0011244900000000, 0.0006027700000000, 0.0024468000000000 ] - [ -0.0002138100000000, -0.0000843600000000, 0.0002505300000000 ] - [ -0.0067520400000000, -0.0046838200000000, -0.0070405100000000 ] - [ 0.0000228800000000, 0.0000911200000000, -0.0000515900000000 ] - [ -0.0000102500000000, -0.0000587300000000, 0.0001345300000000 ] - [ 0.0000102500000000, -0.0000587300000000, 0.0001345300000000 ] - [ 0.0000000000000000, -0.0000971900000000, -0.0002745700000000 ] - [ 0.0000000000000000, 0.0004379700000000, -0.0009508100000000 ] - [ 0.0000000000000000, 0.0004895300000000, 0.0004558800000000 ] - [ 0.0000000000000000, 0.0001619000000000, -0.0002931800000000 ] - [ 0.0001195500000000, -0.0000022400000000, -0.0003207300000000 ] - [ -0.0000036700000000, 0.0005388600000000, 0.0003643900000000 ] - [ 0.0006678400000000, -0.0008669500000000, -0.0007841700000000 ] - [ 0.0000036700000000, 0.0005388600000000, 0.0003643900000000 ] - [ -0.0001195500000000, -0.0000022400000000, -0.0003207300000000 ] - [ 0.0000631400000000, 0.0000398000000000, -0.0001794200000000 ] - [ -0.0006678400000000, -0.0008669500000000, -0.0007841700000000 ] - [ 0.0000000000000000, 0.0006321500000000, 0.0005842300000000 ] - [ 0.0000000000000000, -0.0008519600000000, -0.0001824800000000 ] - [ 0.0000000000000000, -0.0000856300000000, -0.0008002100000000 ] - [ 0.0000000000000000, 0.0025568200000000, 0.0032443100000000 ] - [ 0.0003667800000000, -0.0005291500000000, -0.0005634400000000 ] - [ 0.0176955100000000, 0.0108861900000000, 0.0070159600000000 ] - [ 0.0001960400000000, 0.0030031400000000, 0.0000915800000000 ] - [ -0.0003213100000000, 0.0000976800000000, -0.0004071100000000 ] - [ -0.0176955100000000, 0.0108861900000000, 0.0070159600000000 ] - [ -0.0003667800000000, -0.0005291500000000, -0.0005634400000000 ] - [ 0.0003213100000000, 0.0000976800000000, -0.0004071100000000 ] - [ -0.0001960400000000, 0.0030031400000000, 0.0000915800000000 ] - [ 0.0000000000000000, 0.0011195600000000, 0.0011764100000000 ] - [ 0.0000000000000000, -0.0002638200000000, -0.0000674100000000 ] - [ 0.0000000000000000, -0.0001223000000000, 0.0001402300000000 ] - [ 0.0000000000000000, -0.0021729300000000, 0.0013469700000000 ] - [ -0.0000631400000000, 0.0000398000000000, -0.0001794200000000 ] - [ -0.0005831700000000, -0.0002064600000000, -0.0002053700000000 ] - [ -0.0015601700000000, -0.0023102600000000, 0.0015314700000000 ] - [ 0.0015601700000000, -0.0023102600000000, 0.0015314700000000 ] - [ 0.0005831700000000, -0.0002064600000000, -0.0002053700000000 ] - [ 0.0000000000000000, -0.0006572600000000, 0.0002650800000000 ] - [ 0.0000000000000000, -0.0024377700000000, -0.0011392900000000 ] - [ 0.0000000000000000, -0.0021243400000000, -0.0014218900000000 ] - [ 0.0000000000000000, -0.0006728700000000, -0.0002912900000000 ] - [ 0.0000000000000000, 0.0002661000000000, -0.0024083400000000 ] - [ 0.0000000000000000, -0.0026047500000000, 0.0012403800000000 ] - [ -0.0004405900000000, -0.0036522300000000, 0.0005513200000000 ] - [ -0.0003973000000000, 0.0005837600000000, -0.0008290800000000 ] - [ 0.0003006200000000, -0.0001122700000000, -0.0003143500000000 ] - [ -0.0314780600000000, 0.0363939500000000, 0.0085065000000000 ] - [ 0.0003973000000000, 0.0005837600000000, -0.0008290800000000 ] - [ 0.0004405900000000, -0.0036522300000000, 0.0005513200000000 ] - [ 0.0314780600000000, 0.0363939500000000, 0.0085065000000000 ] - [ -0.0003006200000000, -0.0001122700000000, -0.0003143500000000 ] - [ 0.0006573900000000, -0.0076086000000000, -0.0052052100000000 ] - [ -0.0006127300000000, 0.0002856100000000, 0.0000184100000000 ] - [ 0.0006127300000000, 0.0002856100000000, 0.0000184100000000 ] - [ -0.0006573900000000, -0.0076086000000000, -0.0052052100000000 ] - [ 0.0000000000000000, 0.0006130600000000, -0.0036005200000000 ] - [ 0.0000000000000000, 0.0002713300000000, -0.0007587300000000 ] - [ 0.0000000000000000, -0.0001111400000000, 0.0000784500000000 ] - [ 0.0000000000000000, 0.0030591500000000, -0.0002474900000000 ] - [ 0.0000000000000000, -0.0014626800000000, -0.0013240000000000 ] - [ 0.0000000000000000, 0.0003802600000000, 0.0007325100000000 ] - [ -0.0002455200000000, 0.0000584500000000, 0.0004048500000000 ] - [ -0.0002491000000000, -0.0022724600000000, -0.0010523600000000 ] - [ 0.0000422400000000, -0.0006955700000000, 0.0027313200000000 ] - [ 0.0002198800000000, -0.0003382100000000, 0.0003889000000000 ] - [ 0.0002491000000000, -0.0022724600000000, -0.0010523600000000 ] - [ 0.0002455200000000, 0.0000584500000000, 0.0004048500000000 ] - [ -0.0002198800000000, -0.0003382100000000, 0.0003889000000000 ] - [ -0.0000422400000000, -0.0006955700000000, 0.0027313200000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000954100000000, -0.0008850300000000, 0.0004849200000000 ] - [ 0.0002825500000000, -0.0001300800000000, -0.0003969100000000 ] - [ -0.0002825500000000, -0.0001300800000000, -0.0003969100000000 ] - [ 0.0000954100000000, -0.0008850300000000, 0.0004849200000000 ] - [ 0.0000229900000000, -0.0000911100000000, 0.0000528200000000 ] - [ -0.0067690100000000, 0.0046400900000000, 0.0070549300000000 ] - [ -0.0002065400000000, -0.0013996500000000, -0.0010083000000000 ] - [ 0.0002065400000000, -0.0013996500000000, -0.0010083000000000 ] - [ 0.0000000000000000, 0.0637809800000000, 0.0147958100000000 ] - [ 0.0000000000000000, 0.0001257900000000, 0.0003801900000000 ] - [ 0.0000000000000000, 0.0000151700000000, 0.0001995300000000 ] - [ 0.0000000000000000, -0.0009443300000000, -0.0002290200000000 ] - [ -0.0004754400000000, -0.0012129300000000, 0.0003091500000000 ] - [ -0.0001167800000000, 0.0002747400000000, -0.0001496400000000 ] - [ -0.0001310600000000, -0.0000703400000000, 0.0004283200000000 ] - [ 0.0001167800000000, 0.0002747400000000, -0.0001496400000000 ] - [ 0.0004754400000000, -0.0012129300000000, 0.0003091500000000 ] - [ 0.0071296700000000, 0.0040639200000000, -0.0021562800000000 ] - [ 0.0001310600000000, -0.0000703400000000, 0.0004283200000000 ] - [ 0.0000000000000000, 0.0003877700000000, -0.0019893100000000 ] - [ 0.0000000000000000, -0.0008894100000000, 0.0003961000000000 ] - [ 0.0000000000000000, -0.0011844600000000, 0.0000142700000000 ] - [ 0.0000000000000000, -0.0000688900000000, 0.0007273600000000 ] - [ 0.0001992900000000, -0.0009246000000000, -0.0000077700000000 ] - [ 0.0003231200000000, 0.0002273100000000, 0.0003614400000000 ] - [ -0.0003571100000000, -0.0005034400000000, 0.0004336200000000 ] - [ 0.0000101900000000, -0.0013092100000000, 0.0000595100000000 ] - [ -0.0003231200000000, 0.0002273100000000, 0.0003614400000000 ] - [ -0.0001992900000000, -0.0009246000000000, -0.0000077700000000 ] - [ -0.0000101900000000, -0.0013092100000000, 0.0000595100000000 ] - [ 0.0003571100000000, -0.0005034400000000, 0.0004336200000000 ] - [ 0.0000000000000000, -0.0004126600000000, -0.0004792600000000 ] - [ 0.0000000000000000, -0.0020041600000000, -0.0006320000000000 ] - [ 0.0000000000000000, -0.0008556700000000, -0.0000198600000000 ] - [ 0.0000000000000000, -0.0005192400000000, 0.0001229300000000 ] - [ -0.0071296700000000, 0.0040639200000000, -0.0021562800000000 ] - [ 0.0001780200000000, 0.0000852500000000, 0.0001755500000000 ] - [ 0.0015196900000000, -0.0006021400000000, -0.0028775000000000 ] - [ -0.0015196900000000, -0.0006021400000000, -0.0028775000000000 ] - [ -0.0001780200000000, 0.0000852500000000, 0.0001755500000000 ] - [ 0.0067690100000000, 0.0046400900000000, 0.0070549300000000 ] - [ -0.0000229900000000, -0.0000911100000000, 0.0000528200000000 ] - [ 0.0000105000000000, 0.0000593700000000, -0.0001334900000000 ] - [ -0.0000105000000000, 0.0000593700000000, -0.0001334900000000 ] - [ 0.0000000000000000, -0.0002774500000000, -0.0003381200000000 ] - [ 0.0000000000000000, -0.0000681400000000, 0.0015768000000000 ] - [ 0.0000000000000000, -0.0008582400000000, 0.0001563100000000 ] - [ 0.0000000000000000, 0.0002076000000000, -0.0003202000000000 ] - [ 0.0002150300000000, 0.0001718500000000, -0.0003643000000000 ] - [ 0.0003382900000000, -0.0007083800000000, 0.0003214700000000 ] - [ -0.0010084600000000, 0.0010404800000000, 0.0014796700000000 ] - [ -0.0003382900000000, -0.0007083800000000, 0.0003214700000000 ] - [ -0.0002150300000000, 0.0001718500000000, -0.0003643000000000 ] - [ 0.0002720200000000, -0.0002099500000000, -0.0005080100000000 ] - [ 0.0010084600000000, 0.0010404800000000, 0.0014796700000000 ] - [ 0.0000000000000000, 0.0002088200000000, -0.0005875000000000 ] - [ 0.0000000000000000, 0.0000138000000000, 0.0001883200000000 ] - [ 0.0000000000000000, 0.0000861600000000, -0.0007999600000000 ] - [ 0.0000000000000000, -0.0025656000000000, -0.0016546800000000 ] - [ 0.0003308800000000, -0.0004174700000000, -0.0003440000000000 ] - [ -0.0172511400000000, -0.0100649800000000, -0.0061567300000000 ] - [ -0.0008950700000000, -0.0039555600000000, 0.0008184400000000 ] - [ -0.0003763600000000, 0.0008515300000000, -0.0005016100000000 ] - [ 0.0172511400000000, -0.0100649800000000, -0.0061567300000000 ] - [ -0.0003308800000000, -0.0004174700000000, -0.0003440000000000 ] - [ 0.0003763600000000, 0.0008515300000000, -0.0005016100000000 ] - [ 0.0008950700000000, -0.0039555600000000, 0.0008184400000000 ] - [ 0.0000000000000000, -0.0011226000000000, -0.0011105800000000 ] - [ 0.0000000000000000, 0.0002696100000000, -0.0000011400000000 ] - [ 0.0000000000000000, 0.0001194900000000, -0.0002071500000000 ] - [ 0.0000000000000000, 0.0021859900000000, -0.0012817600000000 ] - [ -0.0002720200000000, -0.0002099500000000, -0.0005080100000000 ] - [ -0.0006376300000000, 0.0002081000000000, 0.0002275100000000 ] - [ 0.0003302600000000, 0.0023168100000000, -0.0015421100000000 ] - [ -0.0003302600000000, 0.0023168100000000, -0.0015421100000000 ] - [ 0.0006376300000000, 0.0002081000000000, 0.0002275100000000 ] - [ 0.0000000000000000, 0.0006603300000000, 0.0010124100000000 ] - [ 0.0000000000000000, 0.0024496100000000, -0.0001426700000000 ] - [ 0.0000000000000000, 0.0021292300000000, 0.0027621000000000 ] - [ 0.0000000000000000, 0.0007132500000000, -0.0010136900000000 ] - [ 0.0000000000000000, -0.0003038000000000, 0.0011167600000000 ] - [ 0.0000000000000000, 0.0026477100000000, 0.0000610300000000 ] - [ -0.0000870900000000, 0.0037028300000000, 0.0004160300000000 ] - [ -0.0001301000000000, -0.0006296900000000, -0.0001372700000000 ] - [ 0.0002275500000000, 0.0001571300000000, -0.0006529400000000 ] - [ 0.0310812700000000, -0.0358750300000000, -0.0072903700000000 ] - [ 0.0001301000000000, -0.0006296900000000, -0.0001372700000000 ] - [ 0.0000870900000000, 0.0037028300000000, 0.0004160300000000 ] - [ -0.0310812700000000, -0.0358750300000000, -0.0072903700000000 ] - [ -0.0002275500000000, 0.0001571300000000, -0.0006529400000000 ] - [ -0.0018845200000000, 0.0076179100000000, 0.0052369000000000 ] - [ -0.0006080100000000, -0.0002864500000000, -0.0000412400000000 ] - [ 0.0006080100000000, -0.0002864500000000, -0.0000412400000000 ] - [ 0.0018845200000000, 0.0076179100000000, 0.0052369000000000 ] - [ 0.0000000000000000, -0.0006169800000000, 0.0048900800000000 ] - [ 0.0000000000000000, -0.0002720300000000, -0.0005183000000000 ] - [ 0.0000000000000000, 0.0000718100000000, 0.0012260900000000 ] - [ 0.0000000000000000, -0.0030320300000000, -0.0010596200000000 ] - [ 0.0000000000000000, 0.0014245300000000, 0.0000239200000000 ] - [ 0.0000000000000000, -0.0003426700000000, 0.0005656200000000 ] - [ -0.0002824600000000, -0.0000125700000000, 0.0005611700000000 ] - [ -0.0002795700000000, 0.0022307400000000, 0.0000893400000000 ] - [ 0.0004983400000000, 0.0007665400000000, -0.0037354200000000 ] - [ 0.0003086400000000, 0.0002943700000000, 0.0005777000000000 ] - [ 0.0002795700000000, 0.0022307400000000, 0.0000893400000000 ] - [ 0.0002824600000000, -0.0000125700000000, 0.0005611700000000 ] - [ -0.0003086400000000, 0.0002943700000000, 0.0005777000000000 ] - [ -0.0004983400000000, 0.0007665400000000, -0.0037354200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007669500000000, -0.0000767000000000, -0.0017924300000000 ] - [ -0.0000817300000000, 0.0001705400000000, 0.0003903900000000 ] - [ 0.0000817300000000, 0.0001705400000000, 0.0003903900000000 ] - [ 0.0007669500000000, -0.0000767000000000, -0.0017924300000000 ] - [ 0.0000537800000000, -0.0001570700000000, 0.0004629700000000 ] - [ -0.0160988500000000, -0.0048492000000000, 0.0089354300000000 ] - [ -0.0000664800000000, -0.0002026700000000, -0.0006146200000000 ] - [ 0.0000664800000000, -0.0002026700000000, -0.0006146200000000 ] - [ 0.0000000000000000, -0.0156556600000000, -0.0817276900000000 ] - [ 0.0000000000000000, 0.0001200000000000, 0.0004455800000000 ] - [ 0.0000000000000000, -0.0002968100000000, 0.0010525800000000 ] - [ 0.0000000000000000, 0.0002684900000000, -0.0007019300000000 ] - [ 0.0004686500000000, 0.0003889900000000, -0.0009204300000000 ] - [ 0.0004213600000000, -0.0002774200000000, 0.0014470900000000 ] - [ -0.0001869600000000, 0.0001088800000000, 0.0003986500000000 ] - [ -0.0004213600000000, -0.0002774200000000, 0.0014470900000000 ] - [ -0.0004686500000000, 0.0003889900000000, -0.0009204300000000 ] - [ -0.0120159900000000, 0.0028992100000000, -0.0025021600000000 ] - [ 0.0001869600000000, 0.0001088800000000, 0.0003986500000000 ] - [ 0.0000000000000000, 0.0010760700000000, 0.0018616000000000 ] - [ 0.0000000000000000, -0.0003265300000000, -0.0005601900000000 ] - [ 0.0000000000000000, -0.0007413400000000, -0.0016105700000000 ] - [ 0.0000000000000000, 0.0000416800000000, 0.0010987800000000 ] - [ 0.0008591100000000, -0.0035149500000000, -0.0007867400000000 ] - [ 0.0003705600000000, 0.0006675300000000, 0.0007840700000000 ] - [ -0.0003589800000000, -0.0006171300000000, 0.0008888700000000 ] - [ -0.0002096600000000, -0.0002926500000000, -0.0006590200000000 ] - [ -0.0003705600000000, 0.0006675300000000, 0.0007840700000000 ] - [ -0.0008591100000000, -0.0035149500000000, -0.0007867400000000 ] - [ 0.0002096600000000, -0.0002926500000000, -0.0006590200000000 ] - [ 0.0003589800000000, -0.0006171300000000, 0.0008888700000000 ] - [ 0.0000000000000000, 0.0010735000000000, 0.0009015300000000 ] - [ 0.0000000000000000, 0.0005597000000000, -0.0006379300000000 ] - [ 0.0000000000000000, 0.0038594900000000, -0.0016926200000000 ] - [ 0.0000000000000000, 0.0004442500000000, 0.0000470000000000 ] - [ 0.0120159900000000, 0.0028992100000000, -0.0025021600000000 ] - [ 0.0005588300000000, -0.0000479900000000, 0.0009076500000000 ] - [ 0.0006168100000000, 0.0005981000000000, -0.0008501800000000 ] - [ -0.0006168100000000, 0.0005981000000000, -0.0008501800000000 ] - [ -0.0005588300000000, -0.0000479900000000, 0.0009076500000000 ] - [ 0.0160988500000000, -0.0048492000000000, 0.0089354300000000 ] - [ -0.0000537800000000, -0.0001570700000000, 0.0004629700000000 ] - [ 0.0001558800000000, 0.0003421000000000, 0.0012962200000000 ] - [ -0.0001558800000000, 0.0003421000000000, 0.0012962200000000 ] - [ 0.0000000000000000, -0.0001614900000000, -0.0000763700000000 ] - [ 0.0000000000000000, -0.0010694700000000, 0.0030495900000000 ] - [ 0.0000000000000000, -0.0003398600000000, 0.0002351600000000 ] - [ 0.0000000000000000, 0.0001769500000000, 0.0001932400000000 ] - [ -0.0002668900000000, -0.0001804600000000, 0.0006069000000000 ] - [ 0.0001704600000000, -0.0000918500000000, 0.0004232700000000 ] - [ -0.0010984600000000, 0.0004948800000000, 0.0021743100000000 ] - [ -0.0001704600000000, -0.0000918500000000, 0.0004232700000000 ] - [ 0.0002668900000000, -0.0001804600000000, 0.0006069000000000 ] - [ -0.0000403600000000, 0.0000598400000000, 0.0000835500000000 ] - [ 0.0010984600000000, 0.0004948800000000, 0.0021743100000000 ] - [ 0.0000000000000000, 0.0004835800000000, 0.0008239800000000 ] - [ 0.0000000000000000, -0.0002054400000000, 0.0023515600000000 ] - [ 0.0000000000000000, -0.0001532500000000, -0.0005082200000000 ] - [ 0.0000000000000000, 0.0002246400000000, 0.0004713400000000 ] - [ 0.0003698700000000, -0.0006824200000000, -0.0002381900000000 ] - [ 0.0027661100000000, 0.0012963600000000, -0.0057224000000000 ] - [ -0.0001659600000000, 0.0001763500000000, -0.0002331200000000 ] - [ -0.0002436600000000, -0.0001023100000000, 0.0001688100000000 ] - [ -0.0027661100000000, 0.0012963600000000, -0.0057224000000000 ] - [ -0.0003698700000000, -0.0006824200000000, -0.0002381900000000 ] - [ 0.0002436600000000, -0.0001023100000000, 0.0001688100000000 ] - [ 0.0001659600000000, 0.0001763500000000, -0.0002331200000000 ] - [ 0.0000000000000000, 0.0007735100000000, 0.0003832700000000 ] - [ 0.0000000000000000, 0.0005255300000000, 0.0007282100000000 ] - [ 0.0000000000000000, -0.0001381500000000, 0.0004052900000000 ] - [ 0.0000000000000000, 0.0012367700000000, 0.0003053100000000 ] - [ 0.0000403600000000, 0.0000598400000000, 0.0000835500000000 ] - [ -0.0005341400000000, -0.0000666300000000, -0.0008599400000000 ] - [ -0.0002121400000000, 0.0025858600000000, 0.0024345500000000 ] - [ 0.0002121400000000, 0.0025858600000000, 0.0024345500000000 ] - [ 0.0005341400000000, -0.0000666300000000, -0.0008599400000000 ] - [ 0.0000000000000000, -0.0010469400000000, -0.0003719300000000 ] - [ 0.0000000000000000, -0.0022890300000000, 0.0032783400000000 ] - [ 0.0000000000000000, -0.0052019300000000, -0.0015914800000000 ] - [ 0.0000000000000000, -0.0003171900000000, -0.0003073800000000 ] - [ 0.0000000000000000, -0.0007785800000000, -0.0031308100000000 ] - [ 0.0000000000000000, -0.0004841600000000, 0.0015740700000000 ] - [ -0.0002989100000000, -0.0002978200000000, 0.0016428600000000 ] - [ -0.0001603600000000, 0.0003373300000000, -0.0024656100000000 ] - [ 0.0002414700000000, 0.0003006500000000, -0.0009103600000000 ] - [ -0.0532609800000000, 0.0084525600000000, 0.0454774200000000 ] - [ 0.0001603600000000, 0.0003373300000000, -0.0024656100000000 ] - [ 0.0002989100000000, -0.0002978200000000, 0.0016428600000000 ] - [ 0.0532609800000000, 0.0084525600000000, 0.0454774200000000 ] - [ -0.0002414700000000, 0.0003006500000000, -0.0009103600000000 ] - [ -0.0007830100000000, -0.0015739600000000, 0.0008796000000000 ] - [ -0.0007115400000000, 0.0005595300000000, -0.0009899900000000 ] - [ 0.0007115400000000, 0.0005595300000000, -0.0009899900000000 ] - [ 0.0007830100000000, -0.0015739600000000, 0.0008796000000000 ] - [ 0.0000000000000000, -0.0020075200000000, 0.0006327700000000 ] - [ 0.0000000000000000, -0.0002334700000000, -0.0019091600000000 ] - [ 0.0000000000000000, -0.0000781100000000, -0.0003762300000000 ] - [ 0.0000000000000000, -0.0016343200000000, -0.0038933900000000 ] - [ 0.0000000000000000, -0.0005536900000000, -0.0014147100000000 ] - [ 0.0000000000000000, -0.0000652000000000, -0.0018225000000000 ] - [ -0.0001470600000000, 0.0000492300000000, -0.0011015300000000 ] - [ -0.0002569900000000, 0.0005321400000000, -0.0001284000000000 ] - [ 0.0015157100000000, 0.0046215200000000, -0.0071382100000000 ] - [ 0.0002075500000000, -0.0001533600000000, -0.0002423400000000 ] - [ 0.0002569900000000, 0.0005321400000000, -0.0001284000000000 ] - [ 0.0001470600000000, 0.0000492300000000, -0.0011015300000000 ] - [ -0.0002075500000000, -0.0001533600000000, -0.0002423400000000 ] - [ -0.0015157100000000, 0.0046215200000000, -0.0071382100000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011803100000000, 0.0000770800000000, 0.0022183900000000 ] - [ 0.0004932900000000, -0.0001706500000000, -0.0008091700000000 ] - [ -0.0004932900000000, -0.0001706500000000, -0.0008091700000000 ] - [ -0.0011803100000000, 0.0000770800000000, 0.0022183900000000 ] - [ -0.0000536000000000, 0.0001573200000000, -0.0004616800000000 ] - [ 0.0163570200000000, 0.0049224400000000, -0.0090516100000000 ] - [ 0.0000667800000000, 0.0002061500000000, 0.0006201200000000 ] - [ -0.0000667800000000, 0.0002061500000000, 0.0006201200000000 ] - [ 0.0000000000000000, 0.0150195900000000, 0.0796294300000000 ] - [ 0.0000000000000000, 0.0002658500000000, 0.0001803600000000 ] - [ 0.0000000000000000, -0.0000831000000000, -0.0004270100000000 ] - [ 0.0000000000000000, 0.0001141300000000, 0.0000782600000000 ] - [ -0.0001444500000000, -0.0002177600000000, 0.0002334400000000 ] - [ -0.0001007800000000, 0.0001095100000000, -0.0007608600000000 ] - [ -0.0001360600000000, 0.0000612000000000, 0.0002905800000000 ] - [ 0.0001007800000000, 0.0001095100000000, -0.0007608600000000 ] - [ 0.0001444500000000, -0.0002177600000000, 0.0002334400000000 ] - [ 0.0123231400000000, -0.0030658300000000, 0.0018030800000000 ] - [ 0.0001360600000000, 0.0000612000000000, 0.0002905800000000 ] - [ 0.0000000000000000, -0.0002442700000000, -0.0018812100000000 ] - [ 0.0000000000000000, -0.0005078700000000, 0.0005615100000000 ] - [ 0.0000000000000000, 0.0007431700000000, -0.0000119900000000 ] - [ 0.0000000000000000, -0.0000412100000000, 0.0005290900000000 ] - [ -0.0001640700000000, 0.0025785100000000, -0.0001116300000000 ] - [ 0.0003280800000000, 0.0002801300000000, 0.0001196800000000 ] - [ -0.0003392700000000, -0.0003294500000000, 0.0000153200000000 ] - [ -0.0004892500000000, 0.0012431600000000, -0.0002408500000000 ] - [ -0.0003280800000000, 0.0002801300000000, 0.0001196800000000 ] - [ 0.0001640700000000, 0.0025785100000000, -0.0001116300000000 ] - [ 0.0004892500000000, 0.0012431600000000, -0.0002408500000000 ] - [ 0.0003392700000000, -0.0003294500000000, 0.0000153200000000 ] - [ 0.0000000000000000, -0.0010831600000000, -0.0008181000000000 ] - [ 0.0000000000000000, -0.0005528500000000, 0.0005555900000000 ] - [ 0.0000000000000000, -0.0038827100000000, 0.0016147300000000 ] - [ 0.0000000000000000, -0.0004351800000000, 0.0000368300000000 ] - [ -0.0123231400000000, -0.0030658300000000, 0.0018030800000000 ] - [ -0.0001478000000000, 0.0000475600000000, -0.0004864800000000 ] - [ -0.0002135100000000, -0.0005985800000000, 0.0004438400000000 ] - [ 0.0002135100000000, -0.0005985800000000, 0.0004438400000000 ] - [ 0.0001478000000000, 0.0000475600000000, -0.0004864800000000 ] - [ -0.0163570200000000, 0.0049224400000000, -0.0090516100000000 ] - [ 0.0000536000000000, 0.0001573200000000, -0.0004616800000000 ] - [ -0.0001558700000000, -0.0003420600000000, -0.0012948400000000 ] - [ 0.0001558700000000, -0.0003420600000000, -0.0012948400000000 ] - [ 0.0000000000000000, -0.0002243800000000, -0.0005463600000000 ] - [ 0.0000000000000000, 0.0014580500000000, -0.0024398500000000 ] - [ 0.0000000000000000, -0.0000398300000000, 0.0003928600000000 ] - [ 0.0000000000000000, 0.0002035200000000, -0.0008165400000000 ] - [ 0.0005905900000000, 0.0003500700000000, -0.0012930300000000 ] - [ 0.0001529300000000, -0.0000767100000000, 0.0002659400000000 ] - [ 0.0007776500000000, -0.0003262100000000, -0.0014882900000000 ] - [ -0.0001529300000000, -0.0000767100000000, 0.0002659400000000 ] - [ -0.0005905900000000, 0.0003500700000000, -0.0012930300000000 ] - [ 0.0003638700000000, -0.0002303400000000, -0.0007694100000000 ] - [ -0.0007776500000000, -0.0003262100000000, -0.0014882900000000 ] - [ 0.0000000000000000, 0.0003507100000000, -0.0008224200000000 ] - [ 0.0000000000000000, -0.0006300100000000, -0.0023512400000000 ] - [ 0.0000000000000000, 0.0001526400000000, -0.0011163300000000 ] - [ 0.0000000000000000, -0.0002139100000000, 0.0011669500000000 ] - [ 0.0003287700000000, -0.0002660100000000, -0.0006618900000000 ] - [ -0.0020472200000000, -0.0003305300000000, 0.0066747100000000 ] - [ -0.0005301200000000, -0.0011142200000000, 0.0011368200000000 ] - [ -0.0004541000000000, 0.0010495500000000, -0.0010692800000000 ] - [ 0.0020472200000000, -0.0003305300000000, 0.0066747100000000 ] - [ -0.0003287700000000, -0.0002660100000000, -0.0006618900000000 ] - [ 0.0004541000000000, 0.0010495500000000, -0.0010692800000000 ] - [ 0.0005301200000000, -0.0011142200000000, 0.0011368200000000 ] - [ 0.0000000000000000, -0.0007809800000000, -0.0002940400000000 ] - [ 0.0000000000000000, -0.0005187600000000, -0.0008122600000000 ] - [ 0.0000000000000000, 0.0001284500000000, -0.0004859800000000 ] - [ 0.0000000000000000, -0.0012371100000000, -0.0002184000000000 ] - [ -0.0003638700000000, -0.0002303400000000, -0.0007694100000000 ] - [ -0.0006909000000000, 0.0000660600000000, 0.0008978000000000 ] - [ -0.0010117900000000, -0.0025948700000000, -0.0024764700000000 ] - [ 0.0010117900000000, -0.0025948700000000, -0.0024764700000000 ] - [ 0.0006909000000000, 0.0000660600000000, 0.0008978000000000 ] - [ 0.0000000000000000, 0.0010474600000000, 0.0016692600000000 ] - [ 0.0000000000000000, 0.0022957600000000, -0.0045794200000000 ] - [ 0.0000000000000000, 0.0051951700000000, 0.0029254500000000 ] - [ 0.0000000000000000, 0.0003738700000000, -0.0009838300000000 ] - [ 0.0000000000000000, 0.0007200400000000, 0.0018512500000000 ] - [ 0.0000000000000000, 0.0005395700000000, -0.0002731200000000 ] - [ -0.0002265000000000, 0.0003419900000000, -0.0006784900000000 ] - [ -0.0003630400000000, -0.0003901900000000, 0.0015031400000000 ] - [ 0.0002837100000000, -0.0002474000000000, -0.0000501100000000 ] - [ 0.0535272400000000, -0.0084700600000000, -0.0437932900000000 ] - [ 0.0003630400000000, -0.0003901900000000, 0.0015031400000000 ] - [ 0.0002265000000000, 0.0003419900000000, -0.0006784900000000 ] - [ -0.0535272400000000, -0.0084700600000000, -0.0437932900000000 ] - [ -0.0002837100000000, -0.0002474000000000, -0.0000501100000000 ] - [ -0.0004300600000000, 0.0015412700000000, -0.0008699800000000 ] - [ -0.0005129900000000, -0.0005584400000000, 0.0009563500000000 ] - [ 0.0005129900000000, -0.0005584400000000, 0.0009563500000000 ] - [ 0.0004300600000000, 0.0015412700000000, -0.0008699800000000 ] - [ 0.0000000000000000, 0.0020193400000000, 0.0006526400000000 ] - [ 0.0000000000000000, 0.0002360500000000, 0.0006187500000000 ] - [ 0.0000000000000000, 0.0000215200000000, 0.0016723300000000 ] - [ 0.0000000000000000, 0.0016979400000000, 0.0026088900000000 ] - [ 0.0000000000000000, 0.0004949500000000, 0.0001182500000000 ] - [ 0.0000000000000000, 0.0001216200000000, 0.0031220300000000 ] - [ -0.0003782700000000, 0.0000021100000000, 0.0020681600000000 ] - [ -0.0002694300000000, -0.0005889000000000, -0.0008359900000000 ] - [ -0.0009975200000000, -0.0045784000000000, 0.0061952300000000 ] - [ 0.0003182200000000, 0.0001004600000000, 0.0012075600000000 ] - [ 0.0002694300000000, -0.0005889000000000, -0.0008359900000000 ] - [ 0.0003782700000000, 0.0000021100000000, 0.0020681600000000 ] - [ -0.0003182200000000, 0.0001004600000000, 0.0012075600000000 ] - [ 0.0009975200000000, -0.0045784000000000, 0.0061952300000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0023920200000000, 0.0010772000000000, 0.0037042200000000 ] - [ 0.0007503500000000, 0.0003599700000000, -0.0011040300000000 ] - [ -0.0007782300000000, 0.0003577300000000, -0.0011145400000000 ] - [ -0.0030361600000000, 0.0003460500000000, 0.0034896100000000 ] - [ 0.0000268000000000, 0.0001729000000000, -0.0013015900000000 ] - [ 0.0000862500000000, 0.0004137000000000, 0.0001200800000000 ] - [ -0.0045195800000000, -0.0024214100000000, -0.0159359000000000 ] - [ 0.0039947800000000, -0.0013804400000000, 0.0012885900000000 ] - [ 0.0003144100000000, 0.0004479800000000, -0.0000085200000000 ] - [ 0.0001921100000000, -0.0000897700000000, 0.0000532100000000 ] - [ 0.0000171200000000, -0.0001533600000000, 0.0002881600000000 ] - [ 0.0459973700000000, 0.0072249500000000, -0.0126164900000000 ] - [ -0.3422032100000000, -0.1806418200000000, 0.2148854200000000 ] - [ -0.0000072600000000, 0.0001761800000000, 0.0002861400000000 ] - [ 0.0017743300000000, -0.0012465300000000, -0.0026080800000000 ] - [ -0.0000109200000000, 0.0001616300000000, 0.0002835800000000 ] - [ 0.0412195300000000, -0.0046773600000000, 0.0095391100000000 ] - [ -0.0008205400000000, 0.0013281200000000, 0.0006368600000000 ] - [ -0.0018825800000000, -0.0011073400000000, -0.0019080500000000 ] - [ -0.0000388600000000, 0.0009697700000000, 0.0004079500000000 ] - [ 0.0046901700000000, 0.0041385200000000, -0.0208945500000000 ] - [ 0.0005970800000000, -0.0006358900000000, -0.0003835200000000 ] - [ 0.0000110400000000, 0.0000663600000000, 0.0005306000000000 ] - [ 0.0005188600000000, -0.0001008700000000, 0.0000999700000000 ] - [ 0.0003570700000000, 0.0003276900000000, 0.0000285300000000 ] - [ -0.0003228200000000, -0.0000978100000000, 0.0000715200000000 ] - [ -0.0002871300000000, -0.0024661800000000, -0.0004025000000000 ] - [ -0.0003572600000000, 0.0003083400000000, 0.0000345500000000 ] - [ -0.0004618400000000, -0.0005050000000000, -0.0000467300000000 ] - [ 0.0002613600000000, -0.0008660100000000, 0.0003271700000000 ] - [ 0.0003238000000000, -0.0000930900000000, 0.0000715400000000 ] - [ -0.0000099800000000, 0.0010507100000000, 0.0000722500000000 ] - [ 0.0048088600000000, 0.0208567100000000, 0.0031369900000000 ] - [ -0.0003032600000000, 0.0040764900000000, 0.0001591800000000 ] - [ -0.0001927400000000, 0.0026966400000000, -0.0027574000000000 ] - [ 0.0006135700000000, 0.0010357100000000, 0.0004503500000000 ] - [ -0.0000471000000000, -0.0000756400000000, -0.0002876600000000 ] - [ 0.0013942200000000, 0.0013706100000000, -0.0024073500000000 ] - [ -0.0000370600000000, 0.0002285500000000, -0.0001616900000000 ] - [ 0.0000718600000000, -0.0000915800000000, -0.0003302300000000 ] - [ -0.0000871000000000, 0.0006422300000000, -0.0000651600000000 ] - [ 0.0000047700000000, 0.0001389500000000, -0.0011349500000000 ] - [ -0.0000065300000000, -0.0000074300000000, -0.0002906400000000 ] - [ 0.0000068700000000, 0.0000022700000000, -0.0002801600000000 ] - [ -0.0000266300000000, -0.0002405100000000, -0.0007406900000000 ] - [ -0.0001258300000000, 0.0003638200000000, 0.0003044900000000 ] - [ -0.0019744800000000, -0.0010273300000000, -0.0006226600000000 ] - [ -0.0000046300000000, 0.0002940700000000, -0.0005143600000000 ] - [ 0.0003893900000000, 0.0002942200000000, -0.0007796400000000 ] - [ 0.0003467700000000, -0.0002964500000000, 0.0002952600000000 ] - [ -0.0001899100000000, 0.0003257900000000, 0.0002118000000000 ] - [ 0.0010121900000000, -0.0000694100000000, -0.0021453000000000 ] - [ -0.0003858800000000, 0.0002921600000000, -0.0007763800000000 ] - [ 0.0005759500000000, -0.0003849600000000, -0.0011827900000000 ] - [ 0.0002710900000000, 0.0003939400000000, 0.0003114400000000 ] - [ 0.0001896800000000, 0.0004163800000000, -0.0018851100000000 ] - [ 0.0000098100000000, -0.0002607800000000, -0.0009555500000000 ] - [ -0.0000409200000000, -0.0001669900000000, -0.0010155300000000 ] - [ -0.0020167900000000, 0.0011326800000000, 0.0003356300000000 ] - [ 0.0003286200000000, -0.0012728600000000, -0.0008420300000000 ] - [ 0.0005590700000000, 0.0038489100000000, 0.0010650100000000 ] - [ 0.0035983200000000, -0.0009772400000000, 0.0019650100000000 ] - [ -0.0003087500000000, 0.0003359000000000, -0.0005068800000000 ] - [ -0.0006136400000000, 0.0016616800000000, 0.0010355000000000 ] - [ -0.0003079000000000, -0.0013916300000000, -0.0009738000000000 ] - [ 0.0003077100000000, 0.0003771400000000, -0.0004845900000000 ] - [ -0.0034794900000000, 0.0133171400000000, -0.0076683100000000 ] - [ 0.0003429800000000, -0.0000348900000000, -0.0006852600000000 ] - [ -0.0000030800000000, -0.0001304600000000, -0.0004589300000000 ] - [ -0.0000021000000000, 0.0002445200000000, -0.0006225000000000 ] - [ 0.0002284000000000, 0.0011472500000000, -0.0007925900000000 ] - [ -0.0005483300000000, -0.0003729900000000, -0.0011546100000000 ] - [ -0.0008475300000000, -0.0001824600000000, 0.0010553600000000 ] - [ -0.0025987200000000, 0.0008460000000000, -0.0026764500000000 ] - [ 0.0015221600000000, 0.0024178500000000, -0.0024938800000000 ] - [ 0.0008276100000000, -0.0001592400000000, 0.0010509300000000 ] - [ 0.0000335100000000, -0.0022482500000000, 0.0023699200000000 ] - [ 0.0019932100000000, -0.0099963200000000, -0.0105287100000000 ] - [ 0.0002295200000000, -0.0031034100000000, -0.0000301100000000 ] - [ 0.0015549200000000, 0.0002380500000000, 0.0107972400000000 ] - [ 0.0000367900000000, -0.0011056000000000, -0.0009314100000000 ] - [ 0.1752637100000000, 0.0820240500000000, -0.0656605400000000 ] - [ 0.0954064200000000, 0.0565545800000000, -0.0962631600000000 ] - [ -0.0001849400000000, -0.0001120900000000, -0.0002941100000000 ] - [ -0.0009695900000000, 0.0012691800000000, 0.0014903400000000 ] - [ -0.0003508500000000, -0.0017262500000000, -0.0004258200000000 ] - [ 0.0001552300000000, -0.0000699100000000, -0.0002762400000000 ] - [ -0.0298984100000000, 0.0097511600000000, -0.0147921600000000 ] - [ -0.0001892800000000, -0.0028538200000000, -0.0006258900000000 ] - [ 0.0005573500000000, 0.0011518900000000, 0.0009963600000000 ] - [ 0.0014244500000000, -0.0071273200000000, 0.0030446900000000 ] - [ -0.0004902400000000, 0.0005451900000000, 0.0005417800000000 ] - [ 0.0005586900000000, 0.0006467600000000, 0.0006529200000000 ] - [ 0.0020560300000000, -0.0006624400000000, -0.0009934200000000 ] - [ -0.0014644600000000, -0.0009844100000000, 0.0025176700000000 ] - [ -0.0000302300000000, -0.0000477400000000, 0.0003282100000000 ] - [ -0.0000263300000000, 0.0001424300000000, 0.0026609400000000 ] - [ -0.0000970800000000, -0.0010524800000000, 0.0003120400000000 ] - [ -0.0014597600000000, -0.0002352000000000, 0.0016736500000000 ] - [ -0.0000070500000000, -0.0001003600000000, 0.0017602500000000 ] - [ -0.0003317000000000, -0.0003596400000000, 0.0010994000000000 ] - [ 0.0010932400000000, 0.0013278500000000, -0.0011971900000000 ] - [ 0.0004101600000000, -0.0004435400000000, -0.0003652200000000 ] - [ 0.0004066200000000, 0.0001053900000000, 0.0018256700000000 ] - [ 0.0024739500000000, 0.0053332000000000, 0.0063670200000000 ] - [ 0.0003398500000000, -0.0003585200000000, 0.0010924600000000 ] - [ -0.0003548600000000, 0.0000675300000000, 0.0019006600000000 ] - [ -0.0001884900000000, -0.0006296300000000, -0.0006256700000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0019932400000000, -0.0010828900000000, -0.0032893200000000 ] - [ -0.0003520500000000, -0.0003619200000000, 0.0006886200000000 ] - [ 0.0003804300000000, -0.0003599200000000, 0.0006955300000000 ] - [ 0.0026461600000000, -0.0003428300000000, -0.0030831600000000 ] - [ -0.0000263600000000, -0.0001744300000000, 0.0013092100000000 ] - [ -0.0000862600000000, -0.0004141900000000, -0.0001217800000000 ] - [ 0.0044127900000000, 0.0024589400000000, 0.0161370900000000 ] - [ -0.0039695700000000, 0.0013619400000000, -0.0013733400000000 ] - [ -0.0003193100000000, -0.0008305400000000, -0.0006131900000000 ] - [ -0.0001938100000000, 0.0004710900000000, 0.0005690100000000 ] - [ -0.0000168700000000, -0.0002206200000000, 0.0003314400000000 ] - [ -0.0455392300000000, -0.0066975100000000, 0.0117320800000000 ] - [ 0.3498369800000000, 0.1843683500000000, -0.2164664000000000 ] - [ 0.0003367800000000, -0.0003467600000000, 0.0004004300000000 ] - [ -0.0021105200000000, 0.0014221200000000, 0.0033120500000000 ] - [ -0.0003184400000000, -0.0003318700000000, 0.0004057900000000 ] - [ -0.0422752600000000, 0.0048504000000000, -0.0102621100000000 ] - [ 0.0011544000000000, -0.0015053100000000, -0.0013341900000000 ] - [ 0.0022224000000000, 0.0012840400000000, 0.0026072300000000 ] - [ 0.0000394000000000, -0.0001346900000000, -0.0004149900000000 ] - [ -0.0046907100000000, -0.0050322000000000, 0.0210830500000000 ] - [ -0.0006048000000000, 0.0006364200000000, -0.0012340400000000 ] - [ -0.0000109100000000, -0.0000666500000000, 0.0010840800000000 ] - [ 0.0001785400000000, -0.0008495300000000, -0.0010060300000000 ] - [ 0.0003415000000000, 0.0006203500000000, 0.0008790700000000 ] - [ -0.0003747000000000, -0.0008517300000000, 0.0008370300000000 ] - [ -0.0004117400000000, 0.0034413400000000, -0.0004998800000000 ] - [ -0.0003402900000000, 0.0006399100000000, 0.0008731400000000 ] - [ -0.0002367000000000, -0.0004392500000000, -0.0008586500000000 ] - [ 0.0004378700000000, 0.0018102900000000, -0.0012396600000000 ] - [ 0.0003747600000000, -0.0008563400000000, 0.0008372300000000 ] - [ 0.0000272300000000, -0.0010623800000000, 0.0000039700000000 ] - [ -0.0047779600000000, -0.0209911300000000, -0.0032094500000000 ] - [ 0.0002881200000000, -0.0040942000000000, -0.0002380900000000 ] - [ 0.0002110300000000, -0.0027051900000000, 0.0028473300000000 ] - [ -0.0009445100000000, -0.0012085200000000, -0.0011416800000000 ] - [ 0.0004494400000000, 0.0000759600000000, 0.0007139900000000 ] - [ -0.0010038800000000, -0.0013828200000000, 0.0020106800000000 ] - [ -0.0003715800000000, -0.0002237600000000, -0.0002720100000000 ] - [ -0.0004743400000000, 0.0000921800000000, 0.0007537500000000 ] - [ 0.0000873000000000, -0.0006462700000000, 0.0000664200000000 ] - [ -0.0000053300000000, -0.0001401200000000, 0.0011416700000000 ] - [ 0.0000066800000000, 0.0000074000000000, 0.0002923000000000 ] - [ -0.0000068200000000, -0.0000019300000000, 0.0002820200000000 ] - [ 0.0000271700000000, -0.0001392200000000, 0.0001239400000000 ] - [ 0.0001280700000000, 0.0000156300000000, 0.0003148400000000 ] - [ 0.0020077500000000, 0.0006558400000000, 0.0012445500000000 ] - [ 0.0000049800000000, 0.0000794100000000, -0.0001042700000000 ] - [ -0.0000615500000000, -0.0001261700000000, 0.0000925400000000 ] - [ -0.0000255500000000, 0.0001292100000000, 0.0003804400000000 ] - [ -0.0001395800000000, -0.0001560200000000, 0.0004810700000000 ] - [ -0.0013550600000000, -0.0001032300000000, 0.0028706500000000 ] - [ 0.0000580400000000, -0.0001238000000000, 0.0000920200000000 ] - [ -0.0002494700000000, 0.0002163000000000, 0.0004968600000000 ] - [ 0.0000576600000000, -0.0002251400000000, 0.0003766600000000 ] - [ -0.0001930100000000, 0.0004201700000000, 0.0018956100000000 ] - [ -0.0000096700000000, -0.0005771000000000, 0.0009632800000000 ] - [ 0.0000412800000000, 0.0001677000000000, -0.0005963400000000 ] - [ 0.0020452800000000, -0.0011353000000000, 0.0012778200000000 ] - [ 0.0003689100000000, 0.0003296900000000, -0.0000612700000000 ] - [ 0.0001396400000000, -0.0029300500000000, -0.0001636100000000 ] - [ -0.0042698600000000, 0.0001027000000000, -0.0010916600000000 ] - [ -0.0003896000000000, 0.0006128800000000, -0.0003991400000000 ] - [ -0.0000823900000000, -0.0007070400000000, -0.0001348400000000 ] - [ -0.0003901700000000, 0.0004492700000000, 0.0000718400000000 ] - [ 0.0003899800000000, 0.0005712600000000, -0.0004212600000000 ] - [ 0.0040749500000000, -0.0144024300000000, 0.0086411500000000 ] - [ -0.0003318600000000, 0.0000271800000000, 0.0007652600000000 ] - [ -0.0000137900000000, 0.0001374900000000, 0.0003832300000000 ] - [ -0.0000147200000000, -0.0002532600000000, 0.0005503200000000 ] - [ -0.0002147800000000, -0.0011464100000000, 0.0008736100000000 ] - [ 0.0002210900000000, 0.0002039500000000, 0.0004718300000000 ] - [ -0.0003737800000000, 0.0001834500000000, -0.0010323500000000 ] - [ 0.0013837500000000, -0.0008405100000000, 0.0026558300000000 ] - [ -0.0002923000000000, -0.0024377800000000, 0.0024782000000000 ] - [ 0.0003943400000000, 0.0001605200000000, -0.0010278900000000 ] - [ -0.0000340100000000, 0.0022591400000000, -0.0010921800000000 ] - [ -0.0020034800000000, 0.0100088400000000, 0.0092629400000000 ] - [ -0.0002334100000000, 0.0030638400000000, 0.0013354000000000 ] - [ -0.0015589200000000, -0.0001907500000000, -0.0121294600000000 ] - [ -0.0000366800000000, 0.0010623000000000, -0.0003630700000000 ] - [ -0.1838408100000000, -0.0878394200000000, 0.0718489100000000 ] - [ -0.0942673600000000, -0.0540056200000000, 0.0930825300000000 ] - [ -0.0003422000000000, 0.0000630700000000, -0.0006726700000000 ] - [ 0.0015006000000000, -0.0012261200000000, -0.0024681300000000 ] - [ 0.0008829300000000, 0.0016776900000000, 0.0013940100000000 ] - [ 0.0003722800000000, 0.0000206700000000, -0.0006901200000000 ] - [ 0.0304715600000000, -0.0097959600000000, 0.0159105800000000 ] - [ -0.0003334100000000, 0.0028242500000000, 0.0015971200000000 ] - [ -0.0010852500000000, -0.0011088900000000, -0.0019697400000000 ] - [ -0.0026902100000000, 0.0072076500000000, -0.0030641600000000 ] - [ -0.0007329600000000, -0.0005483400000000, -0.0005744800000000 ] - [ 0.0006639800000000, -0.0006512200000000, -0.0006866600000000 ] - [ -0.0008569900000000, 0.0006296700000000, 0.0010516000000000 ] - [ 0.0014883400000000, 0.0009895100000000, -0.0012394700000000 ] - [ 0.0000308600000000, 0.0000490300000000, -0.0016192000000000 ] - [ 0.0000272000000000, -0.0001912000000000, -0.0013747800000000 ] - [ 0.0000983200000000, 0.0011046200000000, -0.0016163500000000 ] - [ 0.0014875900000000, 0.0001926100000000, -0.0029869700000000 ] - [ 0.0000070700000000, 0.0001477400000000, -0.0004691000000000 ] - [ -0.0001945700000000, 0.0004100900000000, -0.0001381700000000 ] - [ -0.0016462800000000, -0.0013650500000000, 0.0002799400000000 ] - [ 0.0001156100000000, 0.0004922600000000, -0.0006022500000000 ] - [ 0.0001196800000000, -0.0001549000000000, -0.0008693500000000 ] - [ -0.0019962600000000, -0.0054434200000000, -0.0074294500000000 ] - [ 0.0001865900000000, 0.0004085900000000, -0.0001307200000000 ] - [ -0.0001718400000000, -0.0001163800000000, -0.0009443000000000 ] - [ -0.0003402800000000, 0.0006812800000000, -0.0003374500000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0031943000000000, 0.0015099200000000, 0.0048468700000000 ] - [ 0.0006156100000000, 0.0002106700000000, -0.0009554300000000 ] - [ -0.0006160600000000, 0.0002083600000000, -0.0009696500000000 ] - [ -0.0026590800000000, 0.0017884700000000, 0.0045033300000000 ] - [ 0.0000279800000000, 0.0000006000000000, -0.0007702000000000 ] - [ 0.0002135700000000, 0.0011309200000000, -0.0003447500000000 ] - [ -0.0005470100000000, -0.0084132900000000, -0.0032950900000000 ] - [ 0.0014614500000000, -0.0019262600000000, -0.0011321900000000 ] - [ 0.0004937700000000, 0.0011054500000000, -0.0000107400000000 ] - [ 0.0001014300000000, -0.0001661800000000, 0.0001188300000000 ] - [ 0.0000158600000000, -0.0000334200000000, 0.0002898700000000 ] - [ 0.0124268800000000, -0.0040130200000000, -0.0032899000000000 ] - [ -0.1817892800000000, -0.1660046200000000, 0.1437900900000000 ] - [ -0.0000988200000000, 0.0003553500000000, 0.0001552000000000 ] - [ 0.0011733900000000, -0.0010708700000000, -0.0016338500000000 ] - [ 0.0000838500000000, 0.0003348900000000, 0.0001535700000000 ] - [ 0.0046703300000000, -0.0093655900000000, 0.0028741000000000 ] - [ -0.0012539900000000, 0.0024035300000000, 0.0009376000000000 ] - [ -0.0010349300000000, -0.0010217000000000, -0.0010862200000000 ] - [ -0.0000391600000000, 0.0013788800000000, -0.0001150000000000 ] - [ 0.0051935600000000, -0.0037230500000000, -0.0111073200000000 ] - [ -0.0000641700000000, -0.0000890500000000, 0.0003031900000000 ] - [ 0.0000015000000000, 0.0000497500000000, 0.0005429400000000 ] - [ 0.0002970500000000, 0.0009438900000000, 0.0005958800000000 ] - [ 0.0003417300000000, 0.0002731700000000, 0.0001355100000000 ] - [ -0.0003196300000000, -0.0001082900000000, 0.0001493600000000 ] - [ -0.0002780100000000, -0.0021227000000000, 0.0004805200000000 ] - [ -0.0003421100000000, 0.0002593700000000, 0.0001383200000000 ] - [ -0.0003187200000000, 0.0009813000000000, 0.0006042000000000 ] - [ 0.0002148200000000, -0.0014613100000000, 0.0005532100000000 ] - [ 0.0003195800000000, -0.0001088400000000, 0.0001505600000000 ] - [ 0.0000156100000000, 0.0008526000000000, -0.0001715700000000 ] - [ 0.0176454300000000, 0.0268385300000000, 0.0021678700000000 ] - [ -0.0002477000000000, 0.0064085100000000, -0.0005721600000000 ] - [ -0.0000139600000000, 0.0010208300000000, -0.0015583500000000 ] - [ 0.0009583600000000, 0.0018646100000000, 0.0006335600000000 ] - [ 0.0000642900000000, -0.0000452800000000, -0.0000692900000000 ] - [ 0.0025063000000000, 0.0021243800000000, -0.0051339200000000 ] - [ -0.0003703900000000, 0.0002874400000000, -0.0009768900000000 ] - [ -0.0000449100000000, -0.0000551000000000, -0.0001023800000000 ] - [ -0.0002191000000000, 0.0016639000000000, -0.0007230400000000 ] - [ -0.0000109800000000, -0.0000268400000000, -0.0006616100000000 ] - [ 0.0000151800000000, 0.0000889400000000, -0.0001912200000000 ] - [ -0.0000144700000000, 0.0000997800000000, -0.0001811100000000 ] - [ -0.0000140900000000, -0.0002784800000000, -0.0005777800000000 ] - [ -0.0000935400000000, 0.0008178400000000, 0.0003043800000000 ] - [ -0.0004181600000000, -0.0011398800000000, -0.0000923000000000 ] - [ -0.0000025900000000, 0.0003155400000000, -0.0004576100000000 ] - [ 0.0003722600000000, 0.0003118500000000, -0.0007028500000000 ] - [ 0.0003755500000000, -0.0007629100000000, 0.0002499500000000 ] - [ -0.0004023900000000, 0.0008220400000000, 0.0004013700000000 ] - [ -0.0001507400000000, -0.0006492000000000, -0.0002349100000000 ] - [ -0.0003700100000000, 0.0003116800000000, -0.0007005400000000 ] - [ 0.0004622600000000, -0.0003535600000000, -0.0009016800000000 ] - [ 0.0004712000000000, 0.0008269600000000, 0.0004958400000000 ] - [ 0.0000427000000000, 0.0001809500000000, -0.0012116400000000 ] - [ 0.0000058700000000, -0.0001240400000000, -0.0008268400000000 ] - [ -0.0000320000000000, -0.0000905900000000, -0.0009043200000000 ] - [ -0.0032576400000000, 0.0018249800000000, -0.0003007500000000 ] - [ 0.0003696300000000, -0.0011308000000000, -0.0005816200000000 ] - [ 0.0007229300000000, 0.0066543300000000, 0.0011734400000000 ] - [ -0.0002973300000000, -0.0016164100000000, 0.0006939400000000 ] - [ -0.0003440000000000, 0.0005688600000000, -0.0004445000000000 ] - [ -0.0008708900000000, 0.0028221300000000, 0.0011010400000000 ] - [ -0.0003611100000000, -0.0011840500000000, -0.0006771900000000 ] - [ 0.0003436300000000, 0.0006013100000000, -0.0004175300000000 ] - [ 0.0065325700000000, 0.0263432600000000, -0.0199098100000000 ] - [ 0.0003055200000000, -0.0011929100000000, -0.0011700900000000 ] - [ -0.0000041600000000, -0.0000324500000000, -0.0003455600000000 ] - [ -0.0000033900000000, 0.0000419200000000, -0.0004047300000000 ] - [ 0.0003682500000000, 0.0017250800000000, -0.0012883900000000 ] - [ -0.0004504000000000, -0.0003507000000000, -0.0008841300000000 ] - [ -0.0007701600000000, -0.0001288500000000, 0.0009084600000000 ] - [ -0.0019575000000000, 0.0004636600000000, -0.0041460100000000 ] - [ 0.0020498600000000, 0.0003783100000000, -0.0049198500000000 ] - [ 0.0007693600000000, -0.0001195400000000, 0.0009195100000000 ] - [ -0.0000239400000000, -0.0013106200000000, 0.0022324400000000 ] - [ 0.0005758100000000, -0.0145225700000000, -0.0121368100000000 ] - [ 0.0002785500000000, -0.0055670400000000, 0.0004629400000000 ] - [ 0.0007206000000000, 0.0008215300000000, 0.0060787700000000 ] - [ 0.0000195600000000, -0.0013969300000000, -0.0003660700000000 ] - [ 0.0806632300000000, 0.0758188900000000, -0.0356164500000000 ] - [ 0.0550443600000000, 0.0719486000000000, -0.0733488600000000 ] - [ -0.0001510800000000, -0.0004803400000000, -0.0003160900000000 ] - [ -0.0004315900000000, 0.0012157200000000, 0.0006520300000000 ] - [ -0.0005567200000000, -0.0034498700000000, -0.0002998100000000 ] - [ 0.0001244900000000, -0.0004330000000000, -0.0002957900000000 ] - [ -0.0067162800000000, 0.0044951800000000, -0.0020506600000000 ] - [ -0.0003074300000000, -0.0055201800000000, -0.0005713900000000 ] - [ 0.0002116700000000, 0.0012167700000000, 0.0004268700000000 ] - [ 0.0036515100000000, -0.0130786000000000, 0.0075696000000000 ] - [ -0.0005564800000000, 0.0002846100000000, 0.0001831700000000 ] - [ 0.0006090600000000, 0.0003493200000000, 0.0002771300000000 ] - [ 0.0032020300000000, -0.0016966000000000, -0.0002860200000000 ] - [ -0.0023624800000000, -0.0003776900000000, 0.0044213700000000 ] - [ -0.0000223300000000, 0.0000120000000000, -0.0000372900000000 ] - [ -0.0000145800000000, 0.0002874400000000, 0.0019701500000000 ] - [ -0.0000804700000000, -0.0019172800000000, 0.0001731900000000 ] - [ -0.0003536500000000, 0.0014030000000000, 0.0007828000000000 ] - [ -0.0000049000000000, -0.0002281300000000, 0.0015784600000000 ] - [ -0.0003336500000000, -0.0004087800000000, 0.0009365900000000 ] - [ -0.0000791900000000, 0.0028283900000000, -0.0000771700000000 ] - [ 0.0004390400000000, -0.0021956500000000, -0.0002536100000000 ] - [ 0.0003689300000000, 0.0002416000000000, 0.0013216600000000 ] - [ 0.0011988900000000, 0.0035975600000000, 0.0016433600000000 ] - [ 0.0003388400000000, -0.0004122400000000, 0.0009305000000000 ] - [ -0.0003415900000000, 0.0002144600000000, 0.0013705000000000 ] - [ -0.0002710300000000, -0.0020245000000000, -0.0005755400000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0028119000000000, -0.0015136700000000, -0.0044520800000000 ] - [ -0.0002148900000000, -0.0002081400000000, 0.0005351400000000 ] - [ 0.0002154200000000, -0.0002061200000000, 0.0005457000000000 ] - [ 0.0022718100000000, -0.0017895200000000, -0.0041044900000000 ] - [ -0.0000278300000000, 0.0000001600000000, 0.0007689900000000 ] - [ -0.0002130800000000, -0.0011298200000000, 0.0003409700000000 ] - [ 0.0005242800000000, 0.0084067500000000, 0.0034606300000000 ] - [ -0.0014634800000000, 0.0019313900000000, 0.0011528500000000 ] - [ -0.0004903200000000, -0.0014834500000000, -0.0006098500000000 ] - [ -0.0001012200000000, 0.0005454200000000, 0.0004991900000000 ] - [ -0.0000154700000000, -0.0003402400000000, 0.0003304000000000 ] - [ -0.0124324200000000, 0.0043066900000000, 0.0026823700000000 ] - [ 0.1831124500000000, 0.1663161700000000, -0.1436321300000000 ] - [ 0.0004295300000000, -0.0005248500000000, 0.0005341700000000 ] - [ -0.0015009500000000, 0.0012399500000000, 0.0023190200000000 ] - [ -0.0004148900000000, -0.0005043800000000, 0.0005386100000000 ] - [ -0.0048614700000000, 0.0095577200000000, -0.0035405400000000 ] - [ 0.0015850100000000, -0.0025744100000000, -0.0016276400000000 ] - [ 0.0013620300000000, 0.0011908400000000, 0.0017688100000000 ] - [ 0.0000387000000000, -0.0005429100000000, 0.0001208900000000 ] - [ -0.0052106100000000, 0.0029578200000000, 0.0110974000000000 ] - [ 0.0000630600000000, 0.0000954300000000, -0.0019203500000000 ] - [ -0.0000013200000000, -0.0000480300000000, 0.0010696600000000 ] - [ 0.0003989400000000, -0.0018885700000000, -0.0015032200000000 ] - [ 0.0003569700000000, 0.0006771400000000, 0.0007696700000000 ] - [ -0.0003775700000000, -0.0008371900000000, 0.0007563600000000 ] - [ -0.0004217400000000, 0.0030989100000000, -0.0013890000000000 ] - [ -0.0003557300000000, 0.0006910600000000, 0.0007668600000000 ] - [ -0.0003781600000000, -0.0019231300000000, -0.0015121600000000 ] - [ 0.0004847000000000, 0.0024261600000000, -0.0014633100000000 ] - [ 0.0003785000000000, -0.0008365400000000, 0.0007552100000000 ] - [ 0.0000012700000000, -0.0008532600000000, 0.0002521400000000 ] - [ -0.0180065200000000, -0.0272572700000000, -0.0022062200000000 ] - [ 0.0002340000000000, -0.0064397900000000, 0.0004965700000000 ] - [ 0.0000301400000000, -0.0010024300000000, 0.0016265700000000 ] - [ -0.0012910500000000, -0.0020379600000000, -0.0013230600000000 ] - [ 0.0003366800000000, 0.0000448400000000, 0.0004941700000000 ] - [ -0.0020909500000000, -0.0021148700000000, 0.0046774900000000 ] - [ -0.0000296000000000, -0.0002921400000000, 0.0005531500000000 ] - [ -0.0003561100000000, 0.0000547400000000, 0.0005238200000000 ] - [ 0.0002186500000000, -0.0016586700000000, 0.0007162500000000 ] - [ 0.0000107900000000, 0.0000275700000000, 0.0006608900000000 ] - [ -0.0000150200000000, -0.0000881100000000, 0.0001927300000000 ] - [ 0.0000143900000000, -0.0000984700000000, 0.0001830000000000 ] - [ 0.0000143200000000, -0.0000999600000000, -0.0000408000000000 ] - [ 0.0000934600000000, -0.0004363700000000, 0.0003125500000000 ] - [ 0.0004313400000000, 0.0007730700000000, 0.0007202400000000 ] - [ 0.0000028000000000, 0.0000594700000000, -0.0001618200000000 ] - [ -0.0000426800000000, -0.0001421700000000, 0.0000134100000000 ] - [ -0.0000449800000000, 0.0005931800000000, 0.0004409600000000 ] - [ 0.0000740600000000, -0.0006514100000000, 0.0002868400000000 ] - [ -0.0001897200000000, 0.0004778400000000, 0.0009505400000000 ] - [ 0.0000404300000000, -0.0001417200000000, 0.0000135900000000 ] - [ -0.0001336000000000, 0.0001846800000000, 0.0002126200000000 ] - [ -0.0001422300000000, -0.0006565700000000, 0.0001896200000000 ] - [ -0.0000444500000000, 0.0006541300000000, 0.0012171400000000 ] - [ -0.0000056900000000, -0.0007122300000000, 0.0008257700000000 ] - [ 0.0000317000000000, 0.0000898400000000, -0.0007077000000000 ] - [ 0.0032335100000000, -0.0018220700000000, 0.0019090000000000 ] - [ 0.0003284000000000, 0.0001807500000000, -0.0003237100000000 ] - [ -0.0000264500000000, -0.0056853400000000, -0.0002692100000000 ] - [ -0.0004114100000000, 0.0006316900000000, 0.0002230200000000 ] - [ -0.0003539500000000, 0.0003769200000000, -0.0004600300000000 ] - [ 0.0001729100000000, -0.0018805600000000, -0.0001994200000000 ] - [ -0.0003374900000000, 0.0002338900000000, -0.0002284500000000 ] - [ 0.0003534700000000, 0.0003446800000000, -0.0004862300000000 ] - [ -0.0056832500000000, -0.0269015000000000, 0.0205003300000000 ] - [ -0.0002882500000000, 0.0011741400000000, 0.0012422800000000 ] - [ -0.0000127600000000, 0.0000368800000000, 0.0002667700000000 ] - [ -0.0000134300000000, -0.0000505800000000, 0.0003310000000000 ] - [ -0.0003487800000000, -0.0017189000000000, 0.0013615200000000 ] - [ 0.0001210700000000, 0.0001815100000000, 0.0001984100000000 ] - [ -0.0004522700000000, 0.0001269300000000, -0.0008808800000000 ] - [ 0.0007445900000000, -0.0004790200000000, 0.0041346400000000 ] - [ -0.0008347900000000, -0.0003994100000000, 0.0049153200000000 ] - [ 0.0004532600000000, 0.0001181400000000, -0.0008919800000000 ] - [ 0.0000239200000000, 0.0013021900000000, -0.0009493800000000 ] - [ -0.0005861900000000, 0.0145788900000000, 0.0109148800000000 ] - [ -0.0002759300000000, 0.0055322100000000, 0.0008279200000000 ] - [ -0.0007146600000000, -0.0007755500000000, -0.0073424800000000 ] - [ -0.0000189800000000, 0.0013486100000000, -0.0009418600000000 ] - [ -0.0830780300000000, -0.0758656600000000, 0.0380914700000000 ] - [ -0.0540289400000000, -0.0720134000000000, 0.0724336200000000 ] - [ -0.0003767900000000, 0.0004344900000000, -0.0006533900000000 ] - [ 0.0009564000000000, -0.0011627500000000, -0.0016129800000000 ] - [ 0.0010823700000000, 0.0034059500000000, 0.0012694300000000 ] - [ 0.0004030500000000, 0.0003876800000000, -0.0006729500000000 ] - [ 0.0072445100000000, -0.0043879700000000, 0.0029411200000000 ] - [ -0.0002236900000000, 0.0054631900000000, 0.0015399100000000 ] - [ -0.0007374900000000, -0.0011641400000000, -0.0013890100000000 ] - [ -0.0048501600000000, 0.0130473000000000, -0.0075106100000000 ] - [ -0.0006660100000000, -0.0002799800000000, -0.0002136300000000 ] - [ 0.0006136200000000, -0.0003449300000000, -0.0003069400000000 ] - [ -0.0019643500000000, 0.0017212600000000, 0.0003052500000000 ] - [ 0.0023481700000000, 0.0003915700000000, -0.0031212600000000 ] - [ 0.0000225000000000, -0.0000069100000000, -0.0012484200000000 ] - [ 0.0000150600000000, -0.0003328500000000, -0.0006774600000000 ] - [ 0.0000797300000000, 0.0019655300000000, -0.0014674600000000 ] - [ 0.0003652000000000, -0.0014320300000000, -0.0020932900000000 ] - [ 0.0000046800000000, 0.0002771700000000, -0.0002784100000000 ] - [ -0.0001931300000000, 0.0004563800000000, 0.0000274200000000 ] - [ -0.0004553800000000, -0.0028947700000000, -0.0008980400000000 ] - [ 0.0000882600000000, 0.0022407400000000, -0.0007043500000000 ] - [ 0.0001580100000000, -0.0002917700000000, -0.0003583500000000 ] - [ -0.0006970900000000, -0.0037027100000000, -0.0026750500000000 ] - [ 0.0001880900000000, 0.0004594000000000, 0.0000339200000000 ] - [ -0.0001854500000000, -0.0002642800000000, -0.0004064600000000 ] - [ -0.0002554400000000, 0.0020724100000000, -0.0003841200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0015612900000000, -0.0004434400000000, -0.0030405200000000 ] - [ -0.0006531100000000, -0.0006774700000000, 0.0012560500000000 ] - [ 0.0006578900000000, -0.0006946300000000, 0.0012933100000000 ] - [ 0.0020032500000000, 0.0003956700000000, -0.0031644300000000 ] - [ 0.0001368700000000, -0.0005282900000000, 0.0027252700000000 ] - [ -0.0000171300000000, -0.0002079300000000, -0.0004018200000000 ] - [ -0.0064374100000000, 0.0033595900000000, 0.0342536700000000 ] - [ -0.0004165400000000, 0.0002595600000000, -0.0018401700000000 ] - [ -0.0003290500000000, -0.0008375600000000, -0.0008831600000000 ] - [ 0.0000701300000000, 0.0006797900000000, 0.0014092100000000 ] - [ 0.0000060400000000, -0.0000999100000000, 0.0003597400000000 ] - [ -0.0157932900000000, -0.0016317800000000, -0.0024168700000000 ] - [ 0.2135657200000000, 0.1420085500000000, -0.2486905000000000 ] - [ 0.0002240900000000, -0.0002738200000000, 0.0001878100000000 ] - [ -0.0031309500000000, 0.0020645200000000, 0.0050777300000000 ] - [ -0.0002285700000000, -0.0002772900000000, 0.0001900700000000 ] - [ -0.0099567200000000, 0.0032792500000000, -0.0129603400000000 ] - [ 0.0011511400000000, -0.0013643800000000, -0.0018123700000000 ] - [ 0.0024267700000000, 0.0015137600000000, 0.0044807200000000 ] - [ 0.0000172000000000, -0.0000236200000000, -0.0017844300000000 ] - [ -0.0176544300000000, -0.0093491900000000, 0.0288957300000000 ] - [ -0.0007410200000000, 0.0009136200000000, -0.0015886700000000 ] - [ 0.0000054100000000, -0.0001768600000000, 0.0013545200000000 ] - [ 0.0001510200000000, -0.0001757700000000, -0.0007552100000000 ] - [ 0.0003319500000000, 0.0006216800000000, 0.0012752800000000 ] - [ -0.0004099100000000, -0.0011692000000000, 0.0011932900000000 ] - [ -0.0006681000000000, 0.0056790200000000, -0.0002115000000000 ] - [ -0.0003299000000000, 0.0006265200000000, 0.0012881200000000 ] - [ -0.0001941000000000, 0.0004835700000000, -0.0006442400000000 ] - [ 0.0007682400000000, 0.0024638600000000, -0.0012590600000000 ] - [ 0.0004120200000000, -0.0011671900000000, 0.0011839400000000 ] - [ -0.0000074600000000, -0.0018953900000000, -0.0003518400000000 ] - [ -0.0037553900000000, -0.0102927800000000, -0.0098848000000000 ] - [ 0.0001623100000000, -0.0017085700000000, -0.0010325400000000 ] - [ 0.0001356800000000, -0.0047133300000000, 0.0041366400000000 ] - [ -0.0009624900000000, -0.0010610000000000, -0.0015762400000000 ] - [ 0.0008142200000000, 0.0002220900000000, 0.0014293800000000 ] - [ -0.0009475800000000, -0.0016625800000000, 0.0019590200000000 ] - [ -0.0003719800000000, -0.0004837500000000, -0.0002851200000000 ] - [ -0.0008042900000000, 0.0002155200000000, 0.0014082300000000 ] - [ 0.0000168500000000, -0.0004340900000000, -0.0002282500000000 ] - [ -0.0001304000000000, -0.0005311100000000, 0.0027209100000000 ] - [ 0.0000486400000000, 0.0001283500000000, 0.0006135400000000 ] - [ -0.0000485000000000, 0.0001332400000000, 0.0006191000000000 ] - [ 0.0000067000000000, -0.0001658300000000, 0.0006418000000000 ] - [ 0.0001606900000000, 0.0002088800000000, 0.0003856300000000 ] - [ 0.0035800900000000, 0.0009429300000000, 0.0021323000000000 ] - [ 0.0000002000000000, 0.0000202700000000, 0.0001185900000000 ] - [ -0.0002677700000000, -0.0002726500000000, 0.0005367100000000 ] - [ 0.0002137800000000, -0.0001817600000000, 0.0011219300000000 ] - [ -0.0003035600000000, 0.0000295700000000, 0.0007986000000000 ] - [ -0.0026650900000000, -0.0006756900000000, 0.0060792700000000 ] - [ 0.0002660000000000, -0.0002717300000000, 0.0005414000000000 ] - [ -0.0006710000000000, 0.0004710700000000, 0.0014104100000000 ] - [ 0.0002025300000000, -0.0000653600000000, 0.0006747000000000 ] - [ -0.0003770000000000, 0.0002368400000000, 0.0040232600000000 ] - [ -0.0000128800000000, -0.0005832200000000, 0.0019854900000000 ] - [ -0.0000182000000000, 0.0004248600000000, -0.0003008500000000 ] - [ 0.0020256100000000, -0.0014273400000000, 0.0010127900000000 ] - [ 0.0002702000000000, 0.0012819900000000, 0.0007542800000000 ] - [ 0.0001224300000000, -0.0035918000000000, -0.0006236600000000 ] - [ -0.0014391200000000, -0.0004500100000000, -0.0008282400000000 ] - [ -0.0004417800000000, 0.0010172300000000, -0.0003246000000000 ] - [ -0.0000038000000000, -0.0010361800000000, -0.0005189700000000 ] - [ -0.0002745900000000, 0.0012901900000000, 0.0006866100000000 ] - [ 0.0004420200000000, 0.0010366600000000, -0.0003127500000000 ] - [ -0.0027106000000000, -0.0177195400000000, 0.0055163100000000 ] - [ -0.0005124700000000, -0.0006840000000000, 0.0009755100000000 ] - [ -0.0000089100000000, 0.0004153800000000, 0.0008893600000000 ] - [ -0.0000089200000000, -0.0006246000000000, 0.0012415500000000 ] - [ -0.0002263200000000, -0.0015931500000000, 0.0012249200000000 ] - [ 0.0006439800000000, 0.0004550300000000, 0.0014141800000000 ] - [ -0.0003103400000000, 0.0004440400000000, -0.0018659200000000 ] - [ 0.0008774200000000, -0.0018556700000000, 0.0024925100000000 ] - [ 0.0004863200000000, -0.0043422900000000, 0.0032372100000000 ] - [ 0.0002966200000000, 0.0004402000000000, -0.0018956500000000 ] - [ 0.0000728300000000, 0.0041293200000000, -0.0019863500000000 ] - [ -0.0014722200000000, 0.0049239200000000, 0.0069574300000000 ] - [ -0.0002033700000000, 0.0018924800000000, 0.0030965800000000 ] - [ -0.0009893500000000, 0.0012728000000000, -0.0176488100000000 ] - [ 0.0000119600000000, 0.0014973100000000, 0.0008768400000000 ] - [ -0.0637302800000000, -0.0355958100000000, 0.0612953200000000 ] - [ -0.0929248800000000, -0.0726679300000000, 0.1546649400000000 ] - [ -0.0003050600000000, -0.0004300400000000, -0.0008053700000000 ] - [ 0.0014257600000000, -0.0019448200000000, -0.0044634600000000 ] - [ 0.0007962300000000, 0.0016904500000000, 0.0020497600000000 ] - [ 0.0002950100000000, -0.0004093600000000, -0.0008036900000000 ] - [ 0.0095732300000000, -0.0031194400000000, 0.0077009600000000 ] - [ -0.0002027000000000, 0.0029077800000000, 0.0023313900000000 ] - [ -0.0015034200000000, -0.0019167500000000, -0.0047997300000000 ] - [ -0.0034057300000000, 0.0089376600000000, -0.0034399100000000 ] - [ -0.0007859200000000, -0.0015405700000000, -0.0015965600000000 ] - [ 0.0008118300000000, -0.0014925000000000, -0.0015385200000000 ] - [ -0.0010489500000000, 0.0014696200000000, 0.0016025000000000 ] - [ 0.0016621800000000, 0.0018574900000000, -0.0013746200000000 ] - [ -0.0000063500000000, 0.0000668600000000, -0.0028591400000000 ] - [ 0.0000157300000000, -0.0002085700000000, -0.0036498500000000 ] - [ 0.0001227600000000, 0.0012594800000000, -0.0026806000000000 ] - [ 0.0028913100000000, 0.0016391800000000, -0.0054634600000000 ] - [ 0.0000048300000000, 0.0000772300000000, -0.0016593400000000 ] - [ -0.0001315700000000, 0.0006548000000000, -0.0007990600000000 ] - [ -0.0031005900000000, -0.0017833100000000, -0.0003074200000000 ] - [ 0.0001426700000000, -0.0002976700000000, -0.0007513200000000 ] - [ 0.0000314200000000, 0.0000060600000000, -0.0025829900000000 ] - [ -0.0046087700000000, -0.0098758500000000, -0.0152705700000000 ] - [ 0.0001311800000000, 0.0006542200000000, -0.0008075900000000 ] - [ -0.0000448200000000, 0.0000087100000000, -0.0025460700000000 ] - [ -0.0004230600000000, -0.0000042900000000, -0.0004651600000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0019803300000000, 0.0004523000000000, 0.0034954700000000 ] - [ 0.0010550900000000, 0.0006762700000000, -0.0016773700000000 ] - [ -0.0010597100000000, 0.0006929500000000, -0.0017180600000000 ] - [ -0.0024268000000000, -0.0003913200000000, 0.0036202600000000 ] - [ -0.0001372600000000, 0.0005286300000000, -0.0027267300000000 ] - [ 0.0000171100000000, 0.0002074500000000, 0.0004077900000000 ] - [ 0.0066376900000000, -0.0033763700000000, -0.0349688700000000 ] - [ 0.0004121700000000, -0.0002513300000000, 0.0018901400000000 ] - [ 0.0003308900000000, 0.0004592500000000, 0.0002651600000000 ] - [ -0.0000703800000000, -0.0002997600000000, -0.0007909000000000 ] - [ -0.0000055900000000, -0.0002738300000000, 0.0002594900000000 ] - [ 0.0158854000000000, 0.0020066000000000, 0.0018833400000000 ] - [ -0.2177609100000000, -0.1454699000000000, 0.2538441200000000 ] - [ 0.0001019800000000, 0.0001058200000000, 0.0004967500000000 ] - [ 0.0027970100000000, -0.0018896700000000, -0.0043794700000000 ] - [ -0.0000978300000000, 0.0001094000000000, 0.0004974800000000 ] - [ 0.0098506800000000, -0.0031364400000000, 0.0122929000000000 ] - [ -0.0008287200000000, 0.0012024700000000, 0.0011250500000000 ] - [ -0.0020967500000000, -0.0013433200000000, -0.0037921600000000 ] - [ -0.0000174700000000, 0.0008631900000000, 0.0017745200000000 ] - [ 0.0173579400000000, 0.0083789500000000, -0.0285702200000000 ] - [ 0.0007481800000000, -0.0009196400000000, -0.0000145400000000 ] - [ -0.0000051700000000, 0.0001763900000000, 0.0002578700000000 ] - [ 0.0005477000000000, -0.0007695400000000, -0.0001400700000000 ] - [ 0.0003663000000000, 0.0003233900000000, -0.0003719300000000 ] - [ -0.0002875800000000, 0.0002208100000000, -0.0002875300000000 ] - [ -0.0000294100000000, -0.0047837400000000, -0.0006902400000000 ] - [ -0.0003674500000000, 0.0003186400000000, -0.0003845200000000 ] - [ -0.0005051600000000, -0.0014363400000000, -0.0002516300000000 ] - [ -0.0000738600000000, -0.0015293600000000, 0.0003692200000000 ] - [ 0.0002864000000000, 0.0002189300000000, -0.0002780000000000 ] - [ 0.0000243800000000, 0.0018857200000000, 0.0004258400000000 ] - [ 0.0038060300000000, 0.0104612900000000, 0.0097819400000000 ] - [ -0.0001815100000000, 0.0017384600000000, 0.0009547600000000 ] - [ -0.0001164000000000, 0.0047094800000000, -0.0040544400000000 ] - [ 0.0006387300000000, 0.0008974300000000, 0.0008905400000000 ] - [ -0.0004142200000000, -0.0002213200000000, -0.0010078400000000 ] - [ 0.0013492200000000, 0.0016678300000000, -0.0023745100000000 ] - [ -0.0000241100000000, 0.0004840900000000, -0.0001258600000000 ] - [ 0.0004043000000000, -0.0002145700000000, -0.0009898300000000 ] - [ -0.0000167600000000, 0.0004347000000000, 0.0002336000000000 ] - [ 0.0001306400000000, 0.0005317100000000, -0.0027228200000000 ] - [ -0.0000489800000000, -0.0001293800000000, -0.0006157000000000 ] - [ 0.0000489200000000, -0.0001337100000000, -0.0006209300000000 ] - [ -0.0000065800000000, -0.0002148700000000, -0.0012622800000000 ] - [ -0.0001617100000000, 0.0001719100000000, 0.0002369200000000 ] - [ -0.0036219200000000, -0.0013281200000000, -0.0015206100000000 ] - [ -0.0000000700000000, 0.0003537400000000, -0.0007383900000000 ] - [ 0.0005966000000000, 0.0004423200000000, -0.0012268200000000 ] - [ 0.0001199900000000, 0.0000111900000000, -0.0004273400000000 ] - [ -0.0000258100000000, 0.0001421500000000, -0.0001038200000000 ] - [ 0.0023594900000000, 0.0005113700000000, -0.0054447700000000 ] - [ -0.0005948900000000, 0.0004416500000000, -0.0012286000000000 ] - [ 0.0010009400000000, -0.0006427400000000, -0.0021048000000000 ] - [ 0.0001279500000000, 0.0002380600000000, 0.0000178500000000 ] - [ 0.0003812900000000, 0.0006018900000000, -0.0040370300000000 ] - [ 0.0000132100000000, -0.0002520300000000, -0.0019820000000000 ] - [ 0.0000180400000000, -0.0004245700000000, -0.0013124100000000 ] - [ -0.0020364900000000, 0.0014302300000000, 0.0006062100000000 ] - [ 0.0004276100000000, -0.0022286000000000, -0.0016592700000000 ] - [ 0.0005757500000000, 0.0045554400000000, 0.0015321800000000 ] - [ 0.0007440100000000, -0.0005246400000000, 0.0017529200000000 ] - [ -0.0002566800000000, -0.0000672800000000, -0.0005821200000000 ] - [ -0.0006945200000000, 0.0019848600000000, 0.0014260300000000 ] - [ -0.0004239400000000, -0.0022362500000000, -0.0015917300000000 ] - [ 0.0002556500000000, -0.0000867500000000, -0.0005935200000000 ] - [ 0.0034539400000000, 0.0169009600000000, -0.0045731000000000 ] - [ 0.0005340000000000, 0.0006898600000000, -0.0008945900000000 ] - [ -0.0000079500000000, -0.0004072500000000, -0.0009671800000000 ] - [ -0.0000079000000000, 0.0006209100000000, -0.0013208700000000 ] - [ 0.0002442700000000, 0.0016055300000000, -0.0011469700000000 ] - [ -0.0009741500000000, -0.0006266900000000, -0.0021054200000000 ] - [ -0.0009126700000000, -0.0004419700000000, 0.0018990000000000 ] - [ -0.0021150700000000, 0.0018638100000000, -0.0025521500000000 ] - [ 0.0007389600000000, 0.0043766200000000, -0.0033084900000000 ] - [ 0.0009265500000000, -0.0004377600000000, 0.0019286900000000 ] - [ -0.0000726000000000, -0.0041242100000000, 0.0032780300000000 ] - [ 0.0014857100000000, -0.0050230200000000, -0.0083329000000000 ] - [ 0.0002045000000000, -0.0019639500000000, -0.0017892700000000 ] - [ 0.0009838900000000, -0.0012247200000000, 0.0163468700000000 ] - [ -0.0000114900000000, -0.0015461300000000, -0.0021645400000000 ] - [ 0.0622638000000000, 0.0348145400000000, -0.0603158800000000 ] - [ 0.0980853100000000, 0.0770303800000000, -0.1589390100000000 ] - [ -0.0002213200000000, 0.0003790400000000, -0.0001551800000000 ] - [ -0.0008979800000000, 0.0019922400000000, 0.0035022000000000 ] - [ -0.0002726400000000, -0.0017432900000000, -0.0010909900000000 ] - [ 0.0002312000000000, 0.0003586900000000, -0.0001563200000000 ] - [ -0.0091155100000000, 0.0032336900000000, -0.0068666500000000 ] - [ -0.0003236800000000, -0.0029664000000000, -0.0013742400000000 ] - [ 0.0009756000000000, 0.0019640400000000, 0.0038371800000000 ] - [ 0.0021886000000000, -0.0089557600000000, 0.0034712400000000 ] - [ -0.0004364700000000, 0.0015385200000000, 0.0015714900000000 ] - [ 0.0004106400000000, 0.0014901400000000, 0.0015136700000000 ] - [ 0.0022806700000000, -0.0014573100000000, -0.0015954400000000 ] - [ -0.0016700400000000, -0.0018717500000000, 0.0026524500000000 ] - [ 0.0000064800000000, -0.0000697900000000, 0.0015798800000000 ] - [ -0.0000154300000000, 0.0001595100000000, 0.0049616800000000 ] - [ -0.0001240700000000, -0.0012179700000000, 0.0013799300000000 ] - [ -0.0029215300000000, -0.0017043500000000, 0.0041812000000000 ] - [ -0.0000049900000000, -0.0000324600000000, 0.0029589800000000 ] - [ -0.0003950400000000, -0.0006053900000000, 0.0017682300000000 ] - [ 0.0026001200000000, 0.0017410800000000, -0.0006927900000000 ] - [ 0.0003863700000000, 0.0003461900000000, -0.0002192800000000 ] - [ 0.0004960900000000, -0.0000529600000000, 0.0035538500000000 ] - [ 0.0051914700000000, 0.0099161900000000, 0.0144209400000000 ] - [ 0.0003955700000000, -0.0006050800000000, 0.0017770800000000 ] - [ -0.0004826700000000, -0.0000551900000000, 0.0035169100000000 ] - [ -0.0001035500000000, 0.0000499300000000, -0.0005068800000000 ]- atom: 20 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000783200000000, 0.0000422100000000, -0.0000283700000000 ] - [ -0.0000783200000000, 0.0000422100000000, 0.0000283700000000 ] - [ -0.0004751800000000, -0.0000453300000000, -0.0004586500000000 ] - [ -0.0004751800000000, -0.0000453300000000, 0.0004586500000000 ] - [ 0.0000010100000000, 0.0000396500000000, -0.0000345700000000 ] - [ 0.0004284700000000, -0.0003710100000000, 0.0025146400000000 ] - [ 0.0000008000000000, -0.0000405400000000, -0.0000353200000000 ] - [ 0.0000010100000000, 0.0000396500000000, 0.0000345700000000 ] - [ 0.0037777000000000, -0.0001853500000000, -0.0003067900000000 ] - [ 0.0001062500000000, 0.0001854700000000, 0.0003064600000000 ] - [ 0.0037777000000000, -0.0001853500000000, 0.0003067900000000 ] - [ 0.0001062500000000, 0.0001854700000000, -0.0003064600000000 ] - [ 0.0001295600000000, 0.0000458600000000, -0.0003257700000000 ] - [ 0.0048628200000000, -0.0053052200000000, 0.0179096700000000 ] - [ -0.0002058300000000, 0.0001234100000000, 0.0003608400000000 ] - [ 0.0045209900000000, 0.0050994500000000, -0.0171002600000000 ] - [ -0.0002058300000000, 0.0001234100000000, -0.0003608400000000 ] - [ 0.0048628200000000, -0.0053052200000000, -0.0179096700000000 ] - [ 0.0001295600000000, 0.0000458600000000, 0.0003257700000000 ] - [ -0.0484498400000000, 0.0006067700000000, 0.0000000000000000 ] - [ -0.0000521000000000, -0.0004222300000000, 0.0000000000000000 ] - [ 0.0001412500000000, 0.0000001300000000, -0.0007998300000000 ] - [ 0.0001412500000000, 0.0000001300000000, 0.0007998300000000 ] - [ 0.0003406600000000, -0.0007374500000000, -0.0003564100000000 ] - [ 0.0003523800000000, 0.0004351300000000, 0.0004623500000000 ] - [ -0.0003571700000000, -0.0002088600000000, 0.0005520500000000 ] - [ -0.0003454700000000, 0.0005113700000000, -0.0004453300000000 ] - [ -0.0003454700000000, 0.0005113700000000, 0.0004453300000000 ] - [ -0.0003571700000000, -0.0002088600000000, -0.0005520500000000 ] - [ 0.0003523800000000, 0.0004351300000000, -0.0004623500000000 ] - [ 0.0003406600000000, -0.0007374500000000, 0.0003564100000000 ] - [ -0.0054984500000000, -0.0000140100000000, 0.0000151200000000 ] - [ -0.0001080500000000, -0.0000016900000000, -0.0000350000000000 ] - [ -0.0054984500000000, -0.0000140100000000, -0.0000151200000000 ] - [ -0.0001080500000000, -0.0000016900000000, 0.0000350000000000 ] - [ 0.0045209900000000, 0.0050994500000000, 0.0171002600000000 ] - [ 0.0003684400000000, -0.0001482300000000, 0.0005109100000000 ] - [ 0.0003684400000000, -0.0001482300000000, -0.0005109100000000 ] - [ -0.0000235400000000, 0.0001481200000000, 0.0000852200000000 ] - [ -0.0000235400000000, 0.0001481200000000, -0.0000852200000000 ] - [ 0.0004293900000000, 0.0003726700000000, -0.0025173700000000 ] - [ 0.0000008000000000, -0.0000405400000000, 0.0000353200000000 ] - [ 0.0004284700000000, -0.0003710100000000, -0.0025146400000000 ] - [ 0.0004293900000000, 0.0003726700000000, 0.0025173700000000 ] - [ -0.0000302000000000, -0.0001858000000000, -0.0003060800000000 ] - [ -0.0005734500000000, 0.0001861400000000, 0.0003065200000000 ] - [ -0.0000302000000000, -0.0001858000000000, 0.0003060800000000 ] - [ -0.0005734500000000, 0.0001861400000000, -0.0003065200000000 ] - [ 0.0003601200000000, 0.0001289700000000, -0.0007225900000000 ] - [ 0.0001782700000000, -0.0000910200000000, 0.0003564500000000 ] - [ 0.0000242600000000, 0.0000416100000000, -0.0000356200000000 ] - [ -0.0001576300000000, -0.0000796700000000, 0.0003306200000000 ] - [ 0.0000242600000000, 0.0000416100000000, 0.0000356200000000 ] - [ 0.0001782700000000, -0.0000910200000000, -0.0003564500000000 ] - [ 0.0003601200000000, 0.0001289700000000, 0.0007225900000000 ] - [ 0.0000051000000000, 0.0004198300000000, 0.0000000000000000 ] - [ 0.0001158300000000, -0.0004194700000000, 0.0000000000000000 ] - [ -0.0005402200000000, -0.0000001700000000, -0.0008003400000000 ] - [ -0.0005402200000000, -0.0000001700000000, 0.0008003400000000 ] - [ 0.0003396500000000, -0.0007866600000000, -0.0004402200000000 ] - [ 0.0006938600000000, -0.0012224300000000, -0.0004678400000000 ] - [ -0.0003577100000000, -0.0001617100000000, 0.0004697500000000 ] - [ -0.0000041900000000, 0.0021683800000000, -0.0013767500000000 ] - [ -0.0000041900000000, 0.0021683800000000, 0.0013767500000000 ] - [ -0.0003577100000000, -0.0001617100000000, -0.0004697500000000 ] - [ 0.0006938600000000, -0.0012224300000000, 0.0004678400000000 ] - [ 0.0003396500000000, -0.0007866600000000, 0.0004402200000000 ] - [ 0.0000592600000000, -0.0000018000000000, 0.0000334300000000 ] - [ 0.0000980600000000, 0.0000020100000000, -0.0000345700000000 ] - [ 0.0000592600000000, -0.0000018000000000, -0.0000334300000000 ] - [ 0.0000980600000000, 0.0000020100000000, 0.0000345700000000 ] - [ -0.0001576300000000, -0.0000796700000000, -0.0003306200000000 ] - [ -0.0007195100000000, 0.0002737800000000, -0.0000111200000000 ] - [ -0.0007195100000000, 0.0002737800000000, 0.0000111200000000 ] - [ 0.0005034400000000, -0.0002744400000000, -0.0000375300000000 ] - [ 0.0005034400000000, -0.0002744400000000, 0.0000375300000000 ] - [ -0.0000635300000000, 0.0000161400000000, 0.0006449900000000 ] - [ -0.0000635300000000, 0.0000161400000000, -0.0006449900000000 ] - [ 0.0256937700000000, -0.0000648500000000, 0.0013396000000000 ] - [ 0.0001577500000000, 0.0000216200000000, -0.0006515600000000 ] - [ 0.0256937700000000, -0.0000648500000000, -0.0013396000000000 ] - [ 0.0001577500000000, 0.0000216200000000, 0.0006515600000000 ] - [ -0.0003565200000000, 0.0001956700000000, 0.0004737600000000 ] - [ -0.0057599700000000, 0.0029141700000000, -0.0046616400000000 ] - [ 0.0001716500000000, -0.0001492100000000, -0.0004925700000000 ] - [ -0.0052395200000000, -0.0029700400000000, -0.0037015400000000 ] - [ -0.0052395200000000, -0.0029700400000000, 0.0037015400000000 ] - [ 0.0001716500000000, -0.0001492100000000, 0.0004925700000000 ] - [ -0.0057599700000000, 0.0029141700000000, 0.0046616400000000 ] - [ -0.0003565200000000, 0.0001956700000000, -0.0004737600000000 ] - [ -0.0001015200000000, 0.0009160500000000, 0.0006678200000000 ] - [ -0.0001015200000000, 0.0009160500000000, -0.0006678200000000 ] - [ 0.0011193300000000, -0.0009149900000000, 0.0006439500000000 ] - [ 0.0011193300000000, -0.0009149900000000, -0.0006439500000000 ] - [ -0.0004017100000000, 0.0000004200000000, 0.0006397600000000 ] - [ -0.0004017100000000, 0.0000004200000000, -0.0006397600000000 ] - [ -0.0000242000000000, -0.0000198200000000, 0.0006508400000000 ] - [ -0.0004459800000000, 0.0000193300000000, -0.0006502100000000 ] - [ -0.0000242000000000, -0.0000198200000000, -0.0006508400000000 ] - [ -0.0004459800000000, 0.0000193300000000, 0.0006502100000000 ] - [ 0.0003076400000000, 0.0005755000000000, 0.0016420500000000 ] - [ -0.0002368200000000, -0.0000154300000000, -0.0005219800000000 ] - [ 0.0008362800000000, -0.0005319800000000, 0.0006762600000000 ] - [ 0.0002921300000000, -0.0000279900000000, 0.0004434200000000 ] - [ 0.0002921300000000, -0.0000279900000000, -0.0004434200000000 ] - [ 0.0008362800000000, -0.0005319800000000, -0.0006762600000000 ] - [ -0.0002368200000000, -0.0000154300000000, 0.0005219800000000 ] - [ 0.0003076400000000, 0.0005755000000000, -0.0016420500000000 ]- atom: 20 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0017626700000000, 0.0008896300000000, -0.0023904300000000 ] - [ -0.0017626700000000, 0.0008896300000000, 0.0023904300000000 ] - [ 0.0017626700000000, 0.0008896300000000, 0.0023904300000000 ] - [ 0.0017626700000000, 0.0008896300000000, -0.0023904300000000 ] - [ -0.0000758000000000, 0.0004363700000000, -0.0000398800000000 ] - [ -0.0001495800000000, -0.0008099200000000, 0.0021096200000000 ] - [ 0.0000758000000000, 0.0004363700000000, 0.0000398800000000 ] - [ -0.0000758000000000, 0.0004363700000000, 0.0000398800000000 ] - [ 0.0000000000000000, -0.0001526300000000, 0.0003547600000000 ] - [ 0.0000000000000000, 0.0006547400000000, 0.0003969700000000 ] - [ 0.0000000000000000, -0.0001526300000000, -0.0003547600000000 ] - [ 0.0000000000000000, 0.0006547400000000, -0.0003969700000000 ] - [ 0.0007225000000000, 0.0010481900000000, -0.0007896800000000 ] - [ -0.0044138800000000, -0.0034079900000000, -0.0085244400000000 ] - [ -0.0007225000000000, 0.0010481900000000, 0.0007896800000000 ] - [ 0.0044138800000000, -0.0034079900000000, -0.0085244400000000 ] - [ -0.0007225000000000, 0.0010481900000000, -0.0007896800000000 ] - [ -0.0044138800000000, -0.0034079900000000, 0.0085244400000000 ] - [ 0.0007225000000000, 0.0010481900000000, 0.0007896800000000 ] - [ 0.0000000000000000, -0.0548122500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003798400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002188200000000, -0.0012856700000000 ] - [ 0.0000000000000000, -0.0002188200000000, 0.0012856700000000 ] - [ 0.0004181700000000, -0.0016806900000000, -0.0009414500000000 ] - [ 0.0003217600000000, 0.0009577600000000, 0.0009852200000000 ] - [ -0.0004181700000000, -0.0016806900000000, 0.0009414500000000 ] - [ -0.0003217600000000, 0.0009577600000000, -0.0009852200000000 ] - [ -0.0003217600000000, 0.0009577600000000, 0.0009852200000000 ] - [ -0.0004181700000000, -0.0016806900000000, -0.0009414500000000 ] - [ 0.0003217600000000, 0.0009577600000000, -0.0009852200000000 ] - [ 0.0004181700000000, -0.0016806900000000, 0.0009414500000000 ] - [ 0.0000000000000000, 0.0101190900000000, 0.0201611300000000 ] - [ 0.0000000000000000, 0.0025344800000000, -0.0000533500000000 ] - [ 0.0000000000000000, 0.0101190900000000, -0.0201611300000000 ] - [ 0.0000000000000000, 0.0025344800000000, 0.0000533500000000 ] - [ 0.0044138800000000, -0.0034079900000000, 0.0085244400000000 ] - [ -0.0000009800000000, 0.0002857500000000, -0.0001861600000000 ] - [ -0.0000009800000000, 0.0002857500000000, 0.0001861600000000 ] - [ 0.0000009800000000, 0.0002857500000000, 0.0001861600000000 ] - [ 0.0000009800000000, 0.0002857500000000, -0.0001861600000000 ] - [ 0.0001495800000000, -0.0008099200000000, 0.0021096200000000 ] - [ 0.0000758000000000, 0.0004363700000000, -0.0000398800000000 ] - [ -0.0001495800000000, -0.0008099200000000, -0.0021096200000000 ] - [ 0.0001495800000000, -0.0008099200000000, -0.0021096200000000 ] - [ 0.0000000000000000, 0.0000271700000000, -0.0002393500000000 ] - [ 0.0000000000000000, -0.0002477500000000, 0.0005191800000000 ] - [ 0.0000000000000000, 0.0000271700000000, 0.0002393500000000 ] - [ 0.0000000000000000, -0.0002477500000000, -0.0005191800000000 ] - [ 0.0001680600000000, -0.0001499500000000, -0.0005289300000000 ] - [ 0.0000110100000000, 0.0002077000000000, 0.0001797100000000 ] - [ -0.0001680600000000, -0.0001499500000000, 0.0005289300000000 ] - [ -0.0000110100000000, 0.0002077000000000, 0.0001797100000000 ] - [ -0.0001680600000000, -0.0001499500000000, -0.0005289300000000 ] - [ 0.0000110100000000, 0.0002077000000000, -0.0001797100000000 ] - [ 0.0001680600000000, -0.0001499500000000, 0.0005289300000000 ] - [ 0.0000000000000000, 0.0005934900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004600000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004297300000000, -0.0010321100000000 ] - [ 0.0000000000000000, 0.0004297300000000, 0.0010321100000000 ] - [ 0.0002001600000000, 0.0006818200000000, -0.0003575100000000 ] - [ 0.0003514600000000, 0.0013781900000000, 0.0013015300000000 ] - [ -0.0002001600000000, 0.0006818200000000, 0.0003575100000000 ] - [ -0.0003514600000000, 0.0013781900000000, -0.0013015300000000 ] - [ -0.0003514600000000, 0.0013781900000000, 0.0013015300000000 ] - [ -0.0002001600000000, 0.0006818200000000, -0.0003575100000000 ] - [ 0.0003514600000000, 0.0013781900000000, -0.0013015300000000 ] - [ 0.0002001600000000, 0.0006818200000000, 0.0003575100000000 ] - [ 0.0000000000000000, 0.0005272300000000, 0.0002806400000000 ] - [ 0.0000000000000000, -0.0000168300000000, -0.0001599400000000 ] - [ 0.0000000000000000, 0.0005272300000000, -0.0002806400000000 ] - [ 0.0000000000000000, -0.0000168300000000, 0.0001599400000000 ] - [ -0.0000110100000000, 0.0002077000000000, -0.0001797100000000 ] - [ 0.0002049400000000, 0.0006814600000000, -0.0021607400000000 ] - [ 0.0002049400000000, 0.0006814600000000, 0.0021607400000000 ] - [ -0.0002049400000000, 0.0006814600000000, 0.0021607400000000 ] - [ -0.0002049400000000, 0.0006814600000000, -0.0021607400000000 ] - [ 0.0000000000000000, -0.0070105700000000, -0.0039262500000000 ] - [ 0.0000000000000000, -0.0070105700000000, 0.0039262500000000 ] - [ 0.0000000000000000, 0.0297194100000000, -0.0207953400000000 ] - [ 0.0000000000000000, -0.0027297300000000, -0.0008651000000000 ] - [ 0.0000000000000000, 0.0297194100000000, 0.0207953400000000 ] - [ 0.0000000000000000, -0.0027297300000000, 0.0008651000000000 ] - [ -0.0004876800000000, -0.0015428000000000, 0.0008354000000000 ] - [ 0.0008723300000000, -0.0011823800000000, 0.0025826900000000 ] - [ 0.0004876800000000, -0.0015428000000000, -0.0008354000000000 ] - [ -0.0008723300000000, -0.0011823800000000, -0.0025826900000000 ] - [ -0.0008723300000000, -0.0011823800000000, 0.0025826900000000 ] - [ 0.0004876800000000, -0.0015428000000000, 0.0008354000000000 ] - [ 0.0008723300000000, -0.0011823800000000, -0.0025826900000000 ] - [ -0.0004876800000000, -0.0015428000000000, -0.0008354000000000 ] - [ -0.0004916200000000, -0.0015132500000000, -0.0007331200000000 ] - [ -0.0004916200000000, -0.0015132500000000, 0.0007331200000000 ] - [ 0.0004916200000000, -0.0015132500000000, 0.0007331200000000 ] - [ 0.0004916200000000, -0.0015132500000000, -0.0007331200000000 ] - [ 0.0000000000000000, -0.0004073700000000, 0.0000267600000000 ] - [ 0.0000000000000000, -0.0004073700000000, -0.0000267600000000 ] - [ 0.0000000000000000, -0.0006848700000000, 0.0005907900000000 ] - [ 0.0000000000000000, 0.0001517100000000, -0.0007670400000000 ] - [ 0.0000000000000000, -0.0006848700000000, -0.0005907900000000 ] - [ 0.0000000000000000, 0.0001517100000000, 0.0007670400000000 ] - [ -0.0001164700000000, 0.0017158000000000, 0.0013137800000000 ] - [ -0.0002086900000000, -0.0007684700000000, -0.0002821700000000 ] - [ 0.0001164700000000, 0.0017158000000000, -0.0013137800000000 ] - [ 0.0002086900000000, -0.0007684700000000, 0.0002821700000000 ] - [ 0.0002086900000000, -0.0007684700000000, -0.0002821700000000 ] - [ 0.0001164700000000, 0.0017158000000000, 0.0013137800000000 ] - [ -0.0002086900000000, -0.0007684700000000, 0.0002821700000000 ] - [ -0.0001164700000000, 0.0017158000000000, -0.0013137800000000 ]- atom: 20 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021585900000000, -0.0008864000000000, 0.0028027300000000 ] - [ 0.0021585900000000, -0.0008864000000000, -0.0028027300000000 ] - [ -0.0021585900000000, -0.0008864000000000, -0.0028027300000000 ] - [ -0.0021585900000000, -0.0008864000000000, 0.0028027300000000 ] - [ 0.0000758900000000, -0.0004358800000000, 0.0000411600000000 ] - [ 0.0001498900000000, 0.0008074300000000, -0.0021006900000000 ] - [ -0.0000758900000000, -0.0004358800000000, -0.0000411600000000 ] - [ 0.0000758900000000, -0.0004358800000000, -0.0000411600000000 ] - [ 0.0000000000000000, -0.0002237900000000, -0.0009728600000000 ] - [ 0.0000000000000000, -0.0002753300000000, 0.0002232300000000 ] - [ 0.0000000000000000, -0.0002237900000000, 0.0009728600000000 ] - [ 0.0000000000000000, -0.0002753300000000, -0.0002232300000000 ] - [ -0.0003915300000000, -0.0008739800000000, 0.0000989700000000 ] - [ 0.0047470100000000, 0.0032738900000000, 0.0092003500000000 ] - [ 0.0003915300000000, -0.0008739800000000, -0.0000989700000000 ] - [ -0.0047470100000000, 0.0032738900000000, 0.0092003500000000 ] - [ 0.0003915300000000, -0.0008739800000000, 0.0000989700000000 ] - [ 0.0047470100000000, 0.0032738900000000, -0.0092003500000000 ] - [ -0.0003915300000000, -0.0008739800000000, -0.0000989700000000 ] - [ 0.0000000000000000, 0.0561687200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012345000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002179400000000, -0.0003309600000000 ] - [ 0.0000000000000000, 0.0002179400000000, 0.0003309600000000 ] - [ 0.0002802600000000, 0.0007290200000000, 0.0000335300000000 ] - [ 0.0003762900000000, -0.0000096200000000, -0.0000776000000000 ] - [ -0.0002802600000000, 0.0007290200000000, -0.0000335300000000 ] - [ -0.0003762900000000, -0.0000096200000000, 0.0000776000000000 ] - [ -0.0003762900000000, -0.0000096200000000, -0.0000776000000000 ] - [ -0.0002802600000000, 0.0007290200000000, 0.0000335300000000 ] - [ 0.0003762900000000, -0.0000096200000000, 0.0000776000000000 ] - [ 0.0002802600000000, 0.0007290200000000, -0.0000335300000000 ] - [ 0.0000000000000000, -0.0100361300000000, -0.0198527800000000 ] - [ 0.0000000000000000, -0.0025246500000000, -0.0000263800000000 ] - [ 0.0000000000000000, -0.0100361300000000, 0.0198527800000000 ] - [ 0.0000000000000000, -0.0025246500000000, 0.0000263800000000 ] - [ -0.0047470100000000, 0.0032738900000000, -0.0092003500000000 ] - [ 0.0004037300000000, -0.0002840300000000, 0.0006049900000000 ] - [ 0.0004037300000000, -0.0002840300000000, -0.0006049900000000 ] - [ -0.0004037300000000, -0.0002840300000000, -0.0006049900000000 ] - [ -0.0004037300000000, -0.0002840300000000, 0.0006049900000000 ] - [ -0.0001498900000000, 0.0008074300000000, -0.0021006900000000 ] - [ -0.0000758900000000, -0.0004358800000000, 0.0000411600000000 ] - [ 0.0001498900000000, 0.0008074300000000, 0.0021006900000000 ] - [ -0.0001498900000000, 0.0008074300000000, 0.0021006900000000 ] - [ 0.0000000000000000, -0.0004053500000000, -0.0003794800000000 ] - [ 0.0000000000000000, 0.0006253700000000, 0.0001015900000000 ] - [ 0.0000000000000000, -0.0004053500000000, 0.0003794800000000 ] - [ 0.0000000000000000, 0.0006253700000000, -0.0001015900000000 ] - [ 0.0001616800000000, 0.0003223000000000, -0.0001615700000000 ] - [ 0.0003176400000000, -0.0003792900000000, 0.0005086300000000 ] - [ -0.0001616800000000, 0.0003223000000000, 0.0001615700000000 ] - [ -0.0003176400000000, -0.0003792900000000, 0.0005086300000000 ] - [ -0.0001616800000000, 0.0003223000000000, -0.0001615700000000 ] - [ 0.0003176400000000, -0.0003792900000000, -0.0005086300000000 ] - [ 0.0001616800000000, 0.0003223000000000, 0.0001615700000000 ] - [ 0.0000000000000000, 0.0002402300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003721100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004275800000000, -0.0005838500000000 ] - [ 0.0000000000000000, -0.0004275800000000, 0.0005838500000000 ] - [ 0.0004977100000000, -0.0016261300000000, -0.0005475000000000 ] - [ 0.0003467900000000, -0.0004199900000000, -0.0003927800000000 ] - [ -0.0004977100000000, -0.0016261300000000, 0.0005475000000000 ] - [ -0.0003467900000000, -0.0004199900000000, 0.0003927800000000 ] - [ -0.0003467900000000, -0.0004199900000000, -0.0003927800000000 ] - [ -0.0004977100000000, -0.0016261300000000, -0.0005475000000000 ] - [ 0.0003467900000000, -0.0004199900000000, 0.0003927800000000 ] - [ 0.0004977100000000, -0.0016261300000000, 0.0005475000000000 ] - [ 0.0000000000000000, -0.0005333500000000, -0.0002016600000000 ] - [ 0.0000000000000000, 0.0000265700000000, 0.0000799900000000 ] - [ 0.0000000000000000, -0.0005333500000000, 0.0002016600000000 ] - [ 0.0000000000000000, 0.0000265700000000, -0.0000799900000000 ] - [ -0.0003176400000000, -0.0003792900000000, -0.0005086300000000 ] - [ -0.0014252900000000, -0.0006777800000000, 0.0021844800000000 ] - [ -0.0014252900000000, -0.0006777800000000, -0.0021844800000000 ] - [ 0.0014252900000000, -0.0006777800000000, -0.0021844800000000 ] - [ 0.0014252900000000, -0.0006777800000000, 0.0021844800000000 ] - [ 0.0000000000000000, 0.0070096000000000, 0.0052125000000000 ] - [ 0.0000000000000000, 0.0070096000000000, -0.0052125000000000 ] - [ 0.0000000000000000, -0.0301857700000000, 0.0233303500000000 ] - [ 0.0000000000000000, 0.0027747400000000, -0.0004353300000000 ] - [ 0.0000000000000000, -0.0301857700000000, -0.0233303500000000 ] - [ 0.0000000000000000, 0.0027747400000000, 0.0004353300000000 ] - [ -0.0000405000000000, 0.0015887500000000, 0.0001315600000000 ] - [ -0.0013805200000000, 0.0011160400000000, -0.0035285600000000 ] - [ 0.0000405000000000, 0.0015887500000000, -0.0001315600000000 ] - [ 0.0013805200000000, 0.0011160400000000, 0.0035285600000000 ] - [ 0.0013805200000000, 0.0011160400000000, -0.0035285600000000 ] - [ 0.0000405000000000, 0.0015887500000000, 0.0001315600000000 ] - [ -0.0013805200000000, 0.0011160400000000, 0.0035285600000000 ] - [ -0.0000405000000000, 0.0015887500000000, -0.0001315600000000 ] - [ -0.0007318700000000, 0.0015071500000000, 0.0007622300000000 ] - [ -0.0007318700000000, 0.0015071500000000, -0.0007622300000000 ] - [ 0.0007318700000000, 0.0015071500000000, -0.0007622300000000 ] - [ 0.0007318700000000, 0.0015071500000000, 0.0007622300000000 ] - [ 0.0000000000000000, 0.0004065100000000, 0.0012588400000000 ] - [ 0.0000000000000000, 0.0004065100000000, -0.0012588400000000 ] - [ 0.0000000000000000, 0.0006346200000000, 0.0007071400000000 ] - [ 0.0000000000000000, -0.0001049000000000, -0.0005303500000000 ] - [ 0.0000000000000000, 0.0006346200000000, -0.0007071400000000 ] - [ 0.0000000000000000, -0.0001049000000000, 0.0005303500000000 ] - [ -0.0004103900000000, -0.0016610700000000, -0.0003448300000000 ] - [ -0.0003193400000000, 0.0007197600000000, -0.0006802700000000 ] - [ 0.0004103900000000, -0.0016610700000000, 0.0003448300000000 ] - [ 0.0003193400000000, 0.0007197600000000, 0.0006802700000000 ] - [ 0.0003193400000000, 0.0007197600000000, -0.0006802700000000 ] - [ 0.0004103900000000, -0.0016610700000000, -0.0003448300000000 ] - [ -0.0003193400000000, 0.0007197600000000, 0.0006802700000000 ] - [ -0.0004103900000000, -0.0016610700000000, 0.0003448300000000 ]- atom: 20 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0030543200000000, -0.0030281500000000, 0.0042342500000000 ] - [ -0.0026494300000000, 0.0030310800000000, 0.0038066400000000 ] - [ 0.0026494300000000, 0.0030310800000000, 0.0038066400000000 ] - [ -0.0030543200000000, -0.0030281500000000, 0.0042342500000000 ] - [ -0.0000154200000000, 0.0000594800000000, 0.0003662300000000 ] - [ 0.0001138100000000, -0.0012400800000000, 0.0083805400000000 ] - [ -0.0000152000000000, -0.0000588700000000, 0.0003695900000000 ] - [ 0.0000152000000000, -0.0000588700000000, 0.0003695900000000 ] - [ 0.0000000000000000, 0.0017887300000000, 0.0015596900000000 ] - [ 0.0000000000000000, -0.0002035500000000, -0.0002499500000000 ] - [ 0.0000000000000000, -0.0021730900000000, 0.0021833800000000 ] - [ 0.0000000000000000, 0.0005797800000000, -0.0008720700000000 ] - [ 0.0005731700000000, -0.0000366300000000, -0.0021216100000000 ] - [ 0.0212724500000000, -0.0112280600000000, 0.0292231500000000 ] - [ 0.0002501200000000, 0.0001996000000000, -0.0014360500000000 ] - [ -0.0212724500000000, -0.0112280600000000, 0.0292231500000000 ] - [ -0.0005731700000000, -0.0000366300000000, -0.0021216100000000 ] - [ -0.0207069000000000, 0.0109775000000000, 0.0282418800000000 ] - [ -0.0002501200000000, 0.0001996000000000, -0.0014360500000000 ] - [ 0.0000000000000000, -0.0014660100000000, -0.7028953400000000 ] - [ 0.0000000000000000, -0.0004235400000000, -0.0074300200000000 ] - [ 0.0000000000000000, -0.0007984000000000, 0.0002340300000000 ] - [ 0.0000000000000000, 0.0007994400000000, 0.0018490400000000 ] - [ 0.0005655200000000, -0.0010714500000000, 0.0013269500000000 ] - [ 0.0005490100000000, 0.0029187200000000, 0.0023073200000000 ] - [ -0.0001311900000000, 0.0001296200000000, 0.0022236000000000 ] - [ -0.0001488700000000, -0.0019701100000000, 0.0014106000000000 ] - [ -0.0005490100000000, 0.0029187200000000, 0.0023073200000000 ] - [ -0.0005655200000000, -0.0010714500000000, 0.0013269500000000 ] - [ 0.0001488700000000, -0.0019701100000000, 0.0014106000000000 ] - [ 0.0001311900000000, 0.0001296200000000, 0.0022236000000000 ] - [ 0.0000000000000000, 0.0290055200000000, 0.0229894700000000 ] - [ 0.0000000000000000, -0.0074312800000000, -0.0033821300000000 ] - [ 0.0000000000000000, -0.0288122100000000, 0.0227927900000000 ] - [ 0.0000000000000000, 0.0074416000000000, -0.0033102600000000 ] - [ 0.0207069000000000, 0.0109775000000000, 0.0282418800000000 ] - [ 0.0014293400000000, -0.0010111700000000, 0.0026296300000000 ] - [ -0.0010231900000000, 0.0010089900000000, 0.0022039400000000 ] - [ 0.0010231900000000, 0.0010089900000000, 0.0022039400000000 ] - [ -0.0014293400000000, -0.0010111700000000, 0.0026296300000000 ] - [ -0.0001138100000000, -0.0012400800000000, 0.0083805400000000 ] - [ 0.0000154200000000, 0.0000594800000000, 0.0003662300000000 ] - [ -0.0001149200000000, 0.0012419000000000, 0.0083989400000000 ] - [ 0.0001149200000000, 0.0012419000000000, 0.0083989400000000 ] - [ 0.0000000000000000, 0.0003951900000000, 0.0005080700000000 ] - [ 0.0000000000000000, 0.0000042200000000, 0.0026593800000000 ] - [ 0.0000000000000000, -0.0007723800000000, 0.0011332300000000 ] - [ 0.0000000000000000, 0.0003743300000000, 0.0020380900000000 ] - [ -0.0017290200000000, -0.0011326400000000, 0.0036857900000000 ] - [ 0.0011219200000000, -0.0009088600000000, 0.0023264100000000 ] - [ -0.0020520500000000, 0.0012969200000000, 0.0043718100000000 ] - [ -0.0011219200000000, -0.0009088600000000, 0.0023264100000000 ] - [ 0.0017290200000000, -0.0011326400000000, 0.0036857900000000 ] - [ -0.0007971200000000, 0.0007435400000000, 0.0016371700000000 ] - [ 0.0020520500000000, 0.0012969200000000, 0.0043718100000000 ] - [ 0.0000000000000000, 0.0004217500000000, 0.0052107700000000 ] - [ 0.0000000000000000, -0.0004224800000000, 0.0075748700000000 ] - [ 0.0000000000000000, -0.0015811000000000, 0.0000890900000000 ] - [ 0.0000000000000000, 0.0015781900000000, 0.0017065400000000 ] - [ 0.0006956200000000, -0.0028793000000000, -0.0010589200000000 ] - [ 0.0003923300000000, 0.0073026800000000, 0.0034046200000000 ] - [ -0.0000021700000000, 0.0019264900000000, -0.0001576300000000 ] - [ -0.0003055700000000, -0.0063738700000000, 0.0025099700000000 ] - [ -0.0003923300000000, 0.0073026800000000, 0.0034046200000000 ] - [ -0.0006956200000000, -0.0028793000000000, -0.0010589200000000 ] - [ 0.0003055700000000, -0.0063738700000000, 0.0025099700000000 ] - [ 0.0000021700000000, 0.0019264900000000, -0.0001576300000000 ] - [ 0.0000000000000000, 0.0016210300000000, 0.0023058000000000 ] - [ 0.0000000000000000, 0.0003769700000000, 0.0022797300000000 ] - [ 0.0000000000000000, -0.0016279800000000, 0.0022267500000000 ] - [ 0.0000000000000000, -0.0003750900000000, 0.0023593300000000 ] - [ 0.0007971200000000, 0.0007435400000000, 0.0016371700000000 ] - [ 0.0005502600000000, -0.0022669500000000, -0.0042965400000000 ] - [ -0.0017753900000000, 0.0022613300000000, -0.0043379000000000 ] - [ 0.0017753900000000, 0.0022613300000000, -0.0043379000000000 ] - [ -0.0005502600000000, -0.0022669500000000, -0.0042965400000000 ] - [ 0.0000000000000000, -0.0181684200000000, -0.0053629200000000 ] - [ 0.0000000000000000, 0.0181807600000000, -0.0066729200000000 ] - [ 0.0000000000000000, -0.0203806300000000, 0.2733707100000000 ] - [ 0.0000000000000000, -0.0041136100000000, 0.0073597600000000 ] - [ 0.0000000000000000, 0.0221803900000000, 0.2910744200000000 ] - [ 0.0000000000000000, 0.0041735200000000, 0.0086530400000000 ] - [ -0.0002969300000000, -0.0015509700000000, 0.0017637700000000 ] - [ -0.0079117200000000, 0.0096613100000000, -0.0123625300000000 ] - [ 0.0002272900000000, 0.0016053200000000, 0.0008058700000000 ] - [ -0.0073823200000000, -0.0096982300000000, -0.0113950600000000 ] - [ 0.0079117200000000, 0.0096613100000000, -0.0123625300000000 ] - [ 0.0002969300000000, -0.0015509700000000, 0.0017637700000000 ] - [ 0.0073823200000000, -0.0096982300000000, -0.0113950600000000 ] - [ -0.0002272900000000, 0.0016053200000000, 0.0008058700000000 ] - [ -0.0003416700000000, -0.0055164100000000, -0.0026897500000000 ] - [ -0.0008824500000000, 0.0055249900000000, -0.0027211900000000 ] - [ 0.0008824500000000, 0.0055249900000000, -0.0027211900000000 ] - [ 0.0003416700000000, -0.0055164100000000, -0.0026897500000000 ] - [ 0.0000000000000000, -0.0011057300000000, -0.0038548300000000 ] - [ 0.0000000000000000, 0.0011097000000000, -0.0051454000000000 ] - [ 0.0000000000000000, 0.0004433000000000, -0.0051199700000000 ] - [ 0.0000000000000000, -0.0012324100000000, -0.0092585500000000 ] - [ 0.0000000000000000, -0.0004965900000000, -0.0064190700000000 ] - [ 0.0000000000000000, 0.0012888500000000, -0.0079619200000000 ] - [ 0.0001665600000000, -0.0011528300000000, -0.0072662900000000 ] - [ -0.0005676800000000, 0.0022945900000000, -0.0028193200000000 ] - [ 0.0006906600000000, 0.0011986100000000, -0.0082251400000000 ] - [ -0.0000427500000000, -0.0023474800000000, -0.0018520600000000 ] - [ 0.0005676800000000, 0.0022945900000000, -0.0028193200000000 ] - [ -0.0001665600000000, -0.0011528300000000, -0.0072662900000000 ] - [ 0.0000427500000000, -0.0023474800000000, -0.0018520600000000 ] - [ -0.0006906600000000, 0.0011986100000000, -0.0082251400000000 ]- atom: 22 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0458120600000000, 0.0000000000000000, 0.0207061700000000 ] - [ 0.0002078600000000, 0.0000000000000000, -0.0002228000000000 ] - [ -0.0001823800000000, 0.0000000000000000, -0.0001995100000000 ] - [ 0.0448785200000000, 0.0000000000000000, -0.0200749100000000 ] - [ 0.0000019500000000, 0.0000072700000000, -0.0000104000000000 ] - [ 0.0000274400000000, -0.0036139500000000, 0.0022363400000000 ] - [ 0.0000354100000000, -0.0036148200000000, -0.0022388700000000 ] - [ 0.0000274400000000, 0.0036139500000000, 0.0022363400000000 ] - [ -0.0016000300000000, -0.0001823200000000, -0.0003082000000000 ] - [ -0.0000148700000000, 0.0001859700000000, 0.0003066700000000 ] - [ -0.0000148700000000, -0.0001859700000000, 0.0003066700000000 ] - [ -0.0016000300000000, 0.0001823200000000, -0.0003082000000000 ] - [ 0.0007747700000000, 0.0000272700000000, -0.0010918000000000 ] - [ 0.0001799600000000, -0.0000872100000000, 0.0003385500000000 ] - [ -0.0001572800000000, 0.0000843400000000, 0.0003506200000000 ] - [ -0.0001572800000000, -0.0000843400000000, 0.0003506200000000 ] - [ 0.0004277500000000, 0.0001545900000000, 0.0003983600000000 ] - [ 0.0007747700000000, -0.0000272700000000, -0.0010918000000000 ] - [ 0.0001799600000000, 0.0000872100000000, 0.0003385500000000 ] - [ 0.0001408900000000, 0.0004164200000000, 0.0000051600000000 ] - [ 0.0001408900000000, -0.0004164200000000, 0.0000051600000000 ] - [ -0.6010531900000000, 0.0000000000000000, 0.0042960700000000 ] - [ -0.0000272700000000, 0.0000000000000000, 0.0008011800000000 ] - [ 0.0189987000000000, -0.0238305700000000, -0.0150438200000000 ] - [ 0.0003498000000000, 0.0004793100000000, 0.0004241500000000 ] - [ -0.0003478700000000, -0.0004688800000000, 0.0004863700000000 ] - [ 0.0182475200000000, -0.0227752200000000, 0.0139635600000000 ] - [ -0.0003478700000000, 0.0004688800000000, 0.0004863700000000 ] - [ 0.0182475200000000, 0.0227752200000000, 0.0139635600000000 ] - [ 0.0189987000000000, 0.0238305700000000, -0.0150438200000000 ] - [ 0.0003498000000000, -0.0004793100000000, 0.0004241500000000 ] - [ 0.0000330200000000, -0.0000014300000000, 0.0000352300000000 ] - [ 0.0040713100000000, 0.0000297300000000, -0.0000070200000000 ] - [ 0.0040713100000000, -0.0000297300000000, -0.0000070200000000 ] - [ 0.0000330200000000, 0.0000014300000000, 0.0000352300000000 ] - [ 0.0004277500000000, -0.0001545900000000, 0.0003983600000000 ] - [ 0.0001926900000000, 0.0000000000000000, 0.0002134200000000 ] - [ -0.0000192600000000, 0.0000000000000000, -0.0000058300000000 ] - [ -0.0004116800000000, 0.0000000000000000, -0.0004203000000000 ] - [ -0.0001997000000000, 0.0000000000000000, 0.0002135000000000 ] - [ 0.0000354100000000, 0.0036148200000000, -0.0022388700000000 ] - [ 0.0000017800000000, -0.0000078400000000, 0.0000128700000000 ] - [ 0.0000019500000000, -0.0000072700000000, -0.0000104000000000 ] - [ 0.0000017800000000, 0.0000078400000000, 0.0000128700000000 ] - [ 0.0000482000000000, -0.0001859100000000, -0.0003060400000000 ] - [ 0.0095268400000000, 0.0001855800000000, 0.0003057100000000 ] - [ 0.0095268400000000, -0.0001855800000000, 0.0003057100000000 ] - [ 0.0000482000000000, 0.0001859100000000, -0.0003060400000000 ] - [ 0.0001263800000000, 0.0000530300000000, -0.0003612800000000 ] - [ -0.0018648400000000, 0.0031618400000000, -0.0016894700000000 ] - [ -0.0021965200000000, 0.0033291900000000, 0.0023745900000000 ] - [ -0.0021965200000000, -0.0033291900000000, 0.0023745900000000 ] - [ -0.0002080300000000, 0.0001166800000000, -0.0003235700000000 ] - [ 0.0001263800000000, -0.0000530300000000, -0.0003612800000000 ] - [ -0.0018648400000000, -0.0031618400000000, -0.0016894700000000 ] - [ -0.0005405100000000, 0.0004195400000000, 0.0000015200000000 ] - [ -0.0005405100000000, -0.0004195400000000, 0.0000015200000000 ] - [ 0.0000074400000000, 0.0000000000000000, -0.0007998200000000 ] - [ 0.0005282400000000, 0.0000000000000000, 0.0008002900000000 ] - [ 0.0003483600000000, -0.0004764500000000, -0.0004562900000000 ] - [ 0.0003289900000000, 0.0010731900000000, 0.0002045700000000 ] - [ -0.0003701400000000, 0.0001264200000000, 0.0007025200000000 ] - [ -0.0003493800000000, 0.0004704300000000, -0.0004522800000000 ] - [ -0.0003701400000000, -0.0001264200000000, 0.0007025200000000 ] - [ -0.0003493800000000, -0.0004704300000000, -0.0004522800000000 ] - [ 0.0003483600000000, 0.0004764500000000, -0.0004562900000000 ] - [ 0.0003289900000000, -0.0010731900000000, 0.0002045700000000 ] - [ -0.0006888600000000, -0.0000019100000000, 0.0000339700000000 ] - [ -0.0000228700000000, 0.0000022800000000, -0.0000335200000000 ] - [ -0.0000228700000000, -0.0000022800000000, -0.0000335200000000 ] - [ -0.0006888600000000, 0.0000019100000000, 0.0000339700000000 ] - [ -0.0002080300000000, -0.0001166800000000, -0.0003235700000000 ] - [ -0.0005805300000000, 0.0000000000000000, 0.0000570200000000 ] - [ 0.2384347200000000, 0.0000000000000000, -0.0660373400000000 ] - [ 0.2239229700000000, 0.0000000000000000, 0.0610595600000000 ] - [ 0.0006395300000000, 0.0000000000000000, -0.0000376200000000 ] - [ -0.0000474800000000, 0.0000000000000000, 0.0006361200000000 ] - [ -0.0311664300000000, 0.0000000000000000, -0.0006821400000000 ] - [ -0.0015967500000000, 0.0000062700000000, 0.0006468000000000 ] - [ -0.0000562400000000, 0.0000190100000000, -0.0006557400000000 ] - [ -0.0000562400000000, -0.0000190100000000, -0.0006557400000000 ] - [ -0.0015967500000000, -0.0000062700000000, 0.0006468000000000 ] - [ 0.0010319300000000, 0.0016542600000000, 0.0030385000000000 ] - [ -0.0002494500000000, -0.0000284000000000, -0.0004825000000000 ] - [ 0.0002797800000000, 0.0000156800000000, -0.0004872400000000 ] - [ 0.0015766900000000, 0.0016068000000000, -0.0020591900000000 ] - [ 0.0002797800000000, -0.0000156800000000, -0.0004872400000000 ] - [ 0.0015766900000000, -0.0016068000000000, -0.0020591900000000 ] - [ 0.0010319300000000, -0.0016542600000000, 0.0030385000000000 ] - [ -0.0002494500000000, 0.0000284000000000, -0.0004825000000000 ] - [ -0.0010782000000000, 0.0000000000000000, -0.0004194000000000 ] - [ -0.0006170000000000, 0.0000000000000000, -0.0000083000000000 ] - [ 0.0006038900000000, 0.0000000000000000, -0.0000166300000000 ] - [ 0.0001425200000000, 0.0000000000000000, 0.0004442700000000 ] - [ 0.0005631400000000, 0.0000000000000000, 0.0006392900000000 ] - [ 0.0000177500000000, 0.0000000000000000, -0.0006399500000000 ] - [ 0.0001146200000000, -0.0000194000000000, 0.0006489000000000 ] - [ 0.0045174400000000, 0.0000170900000000, -0.0006534500000000 ] - [ 0.0045174400000000, -0.0000170900000000, -0.0006534500000000 ] - [ 0.0001146200000000, 0.0000194000000000, 0.0006489000000000 ] - [ -0.0003070500000000, 0.0000503500000000, 0.0005366700000000 ] - [ -0.0058235000000000, -0.0187356700000000, 0.0013087900000000 ] - [ -0.0053004000000000, -0.0186957000000000, -0.0022778800000000 ] - [ 0.0002209400000000, 0.0000050800000000, 0.0004269300000000 ] - [ -0.0053004000000000, 0.0186957000000000, -0.0022778800000000 ] - [ 0.0002209400000000, -0.0000050800000000, 0.0004269300000000 ] - [ -0.0003070500000000, -0.0000503500000000, 0.0005366700000000 ] - [ -0.0058235000000000, 0.0187356700000000, 0.0013087900000000 ]- atom: 22 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001833700000000, -0.0057863700000000, 0.0002077400000000 ] - [ 0.0001956300000000, -0.0001696000000000, -0.0002125800000000 ] - [ -0.0001956300000000, -0.0001696000000000, -0.0002125800000000 ] - [ -0.0001833700000000, -0.0057863700000000, 0.0002077400000000 ] - [ -0.0000106700000000, 0.0000254400000000, -0.0001182700000000 ] - [ -0.0000838000000000, 0.0021541600000000, -0.0018624200000000 ] - [ -0.0000905700000000, 0.0021516700000000, 0.0018544100000000 ] - [ 0.0000905700000000, 0.0021516700000000, 0.0018544100000000 ] - [ 0.0000000000000000, 0.0009959300000000, -0.0010484500000000 ] - [ 0.0000000000000000, 0.0002566300000000, 0.0003482000000000 ] - [ 0.0000000000000000, -0.0001154200000000, 0.0002654200000000 ] - [ 0.0000000000000000, 0.0013729200000000, 0.0004359800000000 ] - [ -0.0004705200000000, -0.0000093300000000, 0.0005746900000000 ] - [ 0.0001007600000000, -0.0000361300000000, 0.0001663700000000 ] - [ -0.0002339800000000, 0.0001335000000000, 0.0005200600000000 ] - [ -0.0001007600000000, -0.0000361300000000, 0.0001663700000000 ] - [ 0.0004705200000000, -0.0000093300000000, 0.0005746900000000 ] - [ 0.0008018200000000, -0.0001764900000000, -0.0012592800000000 ] - [ 0.0002339800000000, 0.0001335000000000, 0.0005200600000000 ] - [ 0.0000000000000000, 0.0002029400000000, -0.0008005400000000 ] - [ 0.0000000000000000, -0.0006404200000000, 0.0007995700000000 ] - [ 0.0000000000000000, -0.0545781900000000, -0.0010423400000000 ] - [ 0.0000000000000000, -0.0001540000000000, 0.0007999500000000 ] - [ -0.0140134900000000, 0.0037562400000000, 0.0072949100000000 ] - [ 0.0003038900000000, 0.0000986900000000, 0.0003004200000000 ] - [ -0.0003939100000000, -0.0008490700000000, 0.0006077800000000 ] - [ -0.0148276400000000, 0.0046893200000000, -0.0082970400000000 ] - [ -0.0003038900000000, 0.0000986900000000, 0.0003004200000000 ] - [ 0.0140134900000000, 0.0037562400000000, 0.0072949100000000 ] - [ 0.0148276400000000, 0.0046893200000000, -0.0082970400000000 ] - [ 0.0003939100000000, -0.0008490700000000, 0.0006077800000000 ] - [ 0.0000000000000000, -0.0004109700000000, -0.0001938100000000 ] - [ 0.0000000000000000, -0.0015057500000000, -0.0005170400000000 ] - [ 0.0000000000000000, -0.0014967800000000, 0.0004389600000000 ] - [ 0.0000000000000000, -0.0004078300000000, 0.0002609600000000 ] - [ -0.0008018200000000, -0.0001764900000000, -0.0012592800000000 ] - [ 0.0001956900000000, 0.0002043600000000, 0.0002128400000000 ] - [ 0.0001960400000000, 0.0010219000000000, -0.0002136300000000 ] - [ -0.0001960400000000, 0.0010219000000000, -0.0002136300000000 ] - [ -0.0001956900000000, 0.0002043600000000, 0.0002128400000000 ] - [ 0.0000838000000000, 0.0021541600000000, -0.0018624200000000 ] - [ 0.0000106700000000, 0.0000254400000000, -0.0001182700000000 ] - [ 0.0000108000000000, 0.0000257300000000, 0.0001186400000000 ] - [ -0.0000108000000000, 0.0000257300000000, 0.0001186400000000 ] - [ 0.0000000000000000, -0.0002734400000000, -0.0004598700000000 ] - [ 0.0000000000000000, 0.0027511300000000, 0.0005249700000000 ] - [ 0.0000000000000000, 0.0023746100000000, 0.0000865300000000 ] - [ 0.0000000000000000, 0.0000989500000000, -0.0001541900000000 ] - [ 0.0000000500000000, -0.0000059700000000, 0.0000816400000000 ] - [ -0.0009655000000000, 0.0017368400000000, -0.0010859800000000 ] - [ -0.0013027600000000, 0.0019098900000000, 0.0017722100000000 ] - [ 0.0009655000000000, 0.0017368400000000, -0.0010859800000000 ] - [ -0.0000000500000000, -0.0000059700000000, 0.0000816400000000 ] - [ 0.0003347300000000, -0.0001757200000000, -0.0007682700000000 ] - [ 0.0013027600000000, 0.0019098900000000, 0.0017722100000000 ] - [ 0.0000000000000000, 0.0008492200000000, -0.0015807000000000 ] - [ 0.0000000000000000, 0.0000077700000000, 0.0015805100000000 ] - [ 0.0000000000000000, 0.0001275200000000, -0.0008003000000000 ] - [ 0.0000000000000000, 0.0010093800000000, 0.0008000400000000 ] - [ 0.0003152500000000, -0.0002030300000000, -0.0003764900000000 ] - [ 0.0007276500000000, 0.0026600700000000, 0.0005936800000000 ] - [ 0.0000308700000000, 0.0017134600000000, 0.0003140800000000 ] - [ -0.0003825300000000, 0.0007447700000000, -0.0005318300000000 ] - [ -0.0007276500000000, 0.0026600700000000, 0.0005936800000000 ] - [ -0.0003152500000000, -0.0002030300000000, -0.0003764900000000 ] - [ 0.0003825300000000, 0.0007447700000000, -0.0005318300000000 ] - [ -0.0000308700000000, 0.0017134600000000, 0.0003140800000000 ] - [ 0.0000000000000000, 0.0024040400000000, 0.0004454200000000 ] - [ 0.0000000000000000, 0.0007083600000000, 0.0003826300000000 ] - [ 0.0000000000000000, 0.0007044900000000, -0.0004508500000000 ] - [ 0.0000000000000000, 0.0024087100000000, -0.0003792200000000 ] - [ -0.0003347300000000, -0.0001757200000000, -0.0007682700000000 ] - [ -0.0006103200000000, 0.0005438200000000, 0.0000106900000000 ] - [ -0.0012366700000000, 0.0331670200000000, 0.0002047000000000 ] - [ 0.0012366700000000, 0.0331670200000000, 0.0002047000000000 ] - [ 0.0006103200000000, 0.0005438200000000, 0.0000106900000000 ] - [ 0.0000000000000000, 0.0005809400000000, 0.0006378400000000 ] - [ 0.0000000000000000, 0.0012104500000000, -0.0006099400000000 ] - [ 0.0000000000000000, 0.0014207000000000, 0.0019638800000000 ] - [ 0.0000000000000000, 0.0002862000000000, -0.0013827300000000 ] - [ 0.0000000000000000, 0.0002473000000000, 0.0000792400000000 ] - [ 0.0000000000000000, 0.0014724600000000, -0.0006606600000000 ] - [ 0.0006670600000000, -0.0029806400000000, -0.0019743500000000 ] - [ -0.0002388200000000, -0.0002967900000000, -0.0003996000000000 ] - [ 0.0002890700000000, -0.0002517200000000, -0.0005686900000000 ] - [ 0.0011861900000000, -0.0030197500000000, 0.0029393600000000 ] - [ 0.0002388200000000, -0.0002967900000000, -0.0003996000000000 ] - [ -0.0006670600000000, -0.0029806400000000, -0.0019743500000000 ] - [ -0.0011861900000000, -0.0030197500000000, 0.0029393600000000 ] - [ -0.0002890700000000, -0.0002517200000000, -0.0005686900000000 ] - [ -0.0006104600000000, -0.0031376400000000, 0.0000119600000000 ] - [ -0.0006103400000000, -0.0003978700000000, -0.0000115800000000 ] - [ 0.0006103400000000, -0.0003978700000000, -0.0000115800000000 ] - [ 0.0006104600000000, -0.0031376400000000, 0.0000119600000000 ] - [ 0.0000000000000000, -0.0033052500000000, 0.0006396600000000 ] - [ 0.0000000000000000, -0.0009595400000000, -0.0006382400000000 ] - [ 0.0000000000000000, -0.0005018800000000, 0.0021403100000000 ] - [ 0.0000000000000000, -0.0031741700000000, -0.0028774800000000 ] - [ 0.0000000000000000, -0.0032108800000000, 0.0015747000000000 ] - [ 0.0000000000000000, -0.0004640700000000, -0.0008379700000000 ] - [ -0.0002100700000000, 0.0003650400000000, 0.0000615600000000 ] - [ -0.0001826500000000, -0.0075470400000000, -0.0001808800000000 ] - [ 0.0003574800000000, -0.0075251500000000, -0.0007769100000000 ] - [ 0.0003179200000000, 0.0003203700000000, 0.0009048700000000 ] - [ 0.0001826500000000, -0.0075470400000000, -0.0001808800000000 ] - [ 0.0002100700000000, 0.0003650400000000, 0.0000615600000000 ] - [ -0.0003179200000000, 0.0003203700000000, 0.0009048700000000 ] - [ -0.0003574800000000, -0.0075251500000000, -0.0007769100000000 ]- atom: 22 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0139799600000000, 0.0000000000000000, -0.0003170600000000 ] - [ -0.0001269300000000, 0.0000000000000000, 0.0004537900000000 ] - [ 0.0001269300000000, 0.0000000000000000, 0.0004537900000000 ] - [ -0.0139799600000000, 0.0000000000000000, -0.0003170600000000 ] - [ 0.0000672200000000, -0.0001698900000000, 0.0006818500000000 ] - [ 0.0007852100000000, 0.0012203400000000, -0.0031940400000000 ] - [ -0.0007852100000000, -0.0012203400000000, -0.0031940400000000 ] - [ 0.0007852100000000, -0.0012203400000000, -0.0031940400000000 ] - [ 0.0000000000000000, -0.0010040300000000, -0.0011070600000000 ] - [ 0.0000000000000000, 0.0002594400000000, 0.0005893400000000 ] - [ 0.0000000000000000, -0.0002594400000000, 0.0005893400000000 ] - [ 0.0000000000000000, 0.0010040300000000, -0.0011070600000000 ] - [ 0.0005991300000000, 0.0012023400000000, -0.0011377500000000 ] - [ 0.0004504000000000, -0.0003540200000000, 0.0008969700000000 ] - [ -0.0004504000000000, 0.0003540200000000, 0.0008969700000000 ] - [ -0.0004504000000000, -0.0003540200000000, 0.0008969700000000 ] - [ -0.0005991300000000, 0.0012023400000000, -0.0011377500000000 ] - [ 0.0005991300000000, -0.0012023400000000, -0.0011377500000000 ] - [ 0.0004504000000000, 0.0003540200000000, 0.0008969700000000 ] - [ 0.0000000000000000, -0.0000641100000000, 0.0010392600000000 ] - [ 0.0000000000000000, 0.0000641100000000, 0.0010392600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0929441500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010451600000000 ] - [ -0.0101592600000000, 0.0084728600000000, -0.0018504200000000 ] - [ 0.0003627800000000, 0.0006254400000000, 0.0008379200000000 ] - [ -0.0003627800000000, -0.0006254400000000, 0.0008379200000000 ] - [ 0.0101592600000000, -0.0084728600000000, -0.0018504200000000 ] - [ -0.0003627800000000, 0.0006254400000000, 0.0008379200000000 ] - [ 0.0101592600000000, 0.0084728600000000, -0.0018504200000000 ] - [ -0.0101592600000000, -0.0084728600000000, -0.0018504200000000 ] - [ 0.0003627800000000, -0.0006254400000000, 0.0008379200000000 ] - [ 0.0000000000000000, 0.0001124700000000, 0.0005815800000000 ] - [ 0.0000000000000000, 0.0024255300000000, 0.0015644700000000 ] - [ 0.0000000000000000, -0.0024255300000000, 0.0015644700000000 ] - [ 0.0000000000000000, -0.0001124700000000, 0.0005815800000000 ] - [ -0.0005991300000000, -0.0012023400000000, -0.0011377500000000 ] - [ 0.0004292100000000, 0.0000000000000000, 0.0006722800000000 ] - [ 0.0005789500000000, 0.0000000000000000, -0.0010508900000000 ] - [ -0.0005789500000000, 0.0000000000000000, -0.0010508900000000 ] - [ -0.0004292100000000, 0.0000000000000000, 0.0006722800000000 ] - [ -0.0007852100000000, 0.0012203400000000, -0.0031940400000000 ] - [ -0.0000672200000000, -0.0001698900000000, 0.0006818500000000 ] - [ 0.0000672200000000, 0.0001698900000000, 0.0006818500000000 ] - [ -0.0000672200000000, 0.0001698900000000, 0.0006818500000000 ] - [ 0.0000000000000000, -0.0001862500000000, -0.0000032300000000 ] - [ 0.0000000000000000, 0.0026337600000000, -0.0000445800000000 ] - [ 0.0000000000000000, -0.0026337600000000, -0.0000445800000000 ] - [ 0.0000000000000000, 0.0001862500000000, -0.0000032300000000 ] - [ -0.0000358100000000, -0.0000078700000000, 0.0001562300000000 ] - [ 0.0006458600000000, -0.0011965400000000, 0.0005536500000000 ] - [ -0.0006458600000000, 0.0011965400000000, 0.0005536500000000 ] - [ -0.0006458600000000, -0.0011965400000000, 0.0005536500000000 ] - [ 0.0000358100000000, -0.0000078700000000, 0.0001562300000000 ] - [ -0.0000358100000000, 0.0000078700000000, 0.0001562300000000 ] - [ 0.0006458600000000, 0.0011965400000000, 0.0005536500000000 ] - [ 0.0000000000000000, 0.0001886100000000, 0.0008990200000000 ] - [ 0.0000000000000000, -0.0001886100000000, 0.0008990200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006019600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003619700000000 ] - [ 0.0003350400000000, -0.0002946900000000, -0.0001840300000000 ] - [ 0.0002126100000000, 0.0000475500000000, -0.0002175600000000 ] - [ -0.0002126100000000, -0.0000475500000000, -0.0002175600000000 ] - [ -0.0003350400000000, 0.0002946900000000, -0.0001840300000000 ] - [ -0.0002126100000000, 0.0000475500000000, -0.0002175600000000 ] - [ -0.0003350400000000, -0.0002946900000000, -0.0001840300000000 ] - [ 0.0003350400000000, 0.0002946900000000, -0.0001840300000000 ] - [ 0.0002126100000000, -0.0000475500000000, -0.0002175600000000 ] - [ 0.0000000000000000, -0.0007201200000000, -0.0002814200000000 ] - [ 0.0000000000000000, 0.0002661500000000, 0.0003551700000000 ] - [ 0.0000000000000000, -0.0002661500000000, 0.0003551700000000 ] - [ 0.0000000000000000, 0.0007201200000000, -0.0002814200000000 ] - [ 0.0000358100000000, 0.0000078700000000, 0.0001562300000000 ] - [ -0.0005040600000000, 0.0000000000000000, -0.0009472700000000 ] - [ -0.0611000300000000, 0.0000000000000000, 0.0497944300000000 ] - [ 0.0611000300000000, 0.0000000000000000, 0.0497944300000000 ] - [ 0.0005040600000000, 0.0000000000000000, -0.0009472700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006068900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063382200000000 ] - [ 0.0000000000000000, 0.0032021100000000, -0.0000040300000000 ] - [ 0.0000000000000000, -0.0003240900000000, -0.0020170700000000 ] - [ 0.0000000000000000, 0.0003240900000000, -0.0020170700000000 ] - [ 0.0000000000000000, -0.0032021100000000, -0.0000040300000000 ] - [ 0.0002979100000000, -0.0012017700000000, 0.0032503300000000 ] - [ -0.0003469200000000, 0.0001729300000000, -0.0013794100000000 ] - [ 0.0003469200000000, -0.0001729300000000, -0.0013794100000000 ] - [ -0.0002979100000000, 0.0012017700000000, 0.0032503300000000 ] - [ 0.0003469200000000, 0.0001729300000000, -0.0013794100000000 ] - [ -0.0002979100000000, -0.0012017700000000, 0.0032503300000000 ] - [ 0.0002979100000000, 0.0012017700000000, 0.0032503300000000 ] - [ -0.0003469200000000, -0.0001729300000000, -0.0013794100000000 ] - [ -0.0006583200000000, 0.0000000000000000, 0.0012651500000000 ] - [ -0.0006785000000000, 0.0000000000000000, -0.0006373100000000 ] - [ 0.0006785000000000, 0.0000000000000000, -0.0006373100000000 ] - [ 0.0006583200000000, 0.0000000000000000, 0.0012651500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020053500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014578100000000 ] - [ 0.0000000000000000, 0.0001581900000000, -0.0004876400000000 ] - [ 0.0000000000000000, -0.0014048100000000, -0.0014665100000000 ] - [ 0.0000000000000000, 0.0014048100000000, -0.0014665100000000 ] - [ 0.0000000000000000, -0.0001581900000000, -0.0004876400000000 ] - [ -0.0002200700000000, 0.0000422600000000, -0.0004517600000000 ] - [ -0.0015233000000000, 0.0062042800000000, 0.0022469400000000 ] - [ 0.0015233000000000, -0.0062042800000000, 0.0022469400000000 ] - [ 0.0002200700000000, -0.0000422600000000, -0.0004517600000000 ] - [ 0.0015233000000000, 0.0062042800000000, 0.0022469400000000 ] - [ 0.0002200700000000, 0.0000422600000000, -0.0004517600000000 ] - [ -0.0002200700000000, -0.0000422600000000, -0.0004517600000000 ] - [ -0.0015233000000000, -0.0062042800000000, 0.0022469400000000 ]- atom: 22 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0135393600000000, 0.0000000000000000, 0.0007260700000000 ] - [ 0.0005303000000000, 0.0000000000000000, -0.0008746600000000 ] - [ -0.0005303000000000, 0.0000000000000000, -0.0008746600000000 ] - [ 0.0135393600000000, 0.0000000000000000, 0.0007260700000000 ] - [ -0.0000672100000000, 0.0001700300000000, -0.0006834600000000 ] - [ -0.0007855000000000, -0.0012203600000000, 0.0031925000000000 ] - [ 0.0007855000000000, 0.0012203600000000, 0.0031925000000000 ] - [ -0.0007855000000000, 0.0012203600000000, 0.0031925000000000 ] - [ 0.0000000000000000, 0.0006234000000000, 0.0004848200000000 ] - [ 0.0000000000000000, 0.0001196600000000, 0.0000294700000000 ] - [ 0.0000000000000000, -0.0001196600000000, 0.0000294700000000 ] - [ 0.0000000000000000, -0.0006234000000000, 0.0004848200000000 ] - [ -0.0002732100000000, -0.0010321000000000, 0.0004472700000000 ] - [ -0.0001228500000000, 0.0001822400000000, -0.0002098400000000 ] - [ 0.0001228500000000, -0.0001822400000000, -0.0002098400000000 ] - [ 0.0001228500000000, 0.0001822400000000, -0.0002098400000000 ] - [ 0.0002732100000000, -0.0010321000000000, 0.0004472700000000 ] - [ -0.0002732100000000, 0.0010321000000000, 0.0004472700000000 ] - [ -0.0001228500000000, -0.0001822400000000, -0.0002098400000000 ] - [ 0.0000000000000000, 0.0008984600000000, -0.0010429000000000 ] - [ 0.0000000000000000, -0.0008984600000000, -0.0010429000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0900360500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005760500000000 ] - [ 0.0109684500000000, -0.0095035800000000, 0.0009456800000000 ] - [ 0.0003355500000000, 0.0003229300000000, 0.0000664300000000 ] - [ -0.0003355500000000, -0.0003229300000000, 0.0000664300000000 ] - [ -0.0109684500000000, 0.0095035800000000, 0.0009456800000000 ] - [ -0.0003355500000000, 0.0003229300000000, 0.0000664300000000 ] - [ -0.0109684500000000, -0.0095035800000000, 0.0009456800000000 ] - [ 0.0109684500000000, 0.0095035800000000, 0.0009456800000000 ] - [ 0.0003355500000000, -0.0003229300000000, 0.0000664300000000 ] - [ 0.0000000000000000, -0.0001217600000000, -0.0005045300000000 ] - [ 0.0000000000000000, -0.0024278500000000, -0.0016557500000000 ] - [ 0.0000000000000000, 0.0024278500000000, -0.0016557500000000 ] - [ 0.0000000000000000, 0.0001217600000000, -0.0005045300000000 ] - [ 0.0002732100000000, 0.0010321000000000, 0.0004472700000000 ] - [ -0.0000259800000000, 0.0000000000000000, -0.0002543000000000 ] - [ -0.0001753900000000, 0.0000000000000000, 0.0006306900000000 ] - [ 0.0001753900000000, 0.0000000000000000, 0.0006306900000000 ] - [ 0.0000259800000000, 0.0000000000000000, -0.0002543000000000 ] - [ 0.0007855000000000, -0.0012203600000000, 0.0031925000000000 ] - [ 0.0000672100000000, 0.0001700300000000, -0.0006834600000000 ] - [ -0.0000672100000000, -0.0001700300000000, -0.0006834600000000 ] - [ 0.0000672100000000, -0.0001700300000000, -0.0006834600000000 ] - [ 0.0000000000000000, -0.0001928300000000, -0.0006188000000000 ] - [ 0.0000000000000000, -0.0022574800000000, 0.0006597100000000 ] - [ 0.0000000000000000, 0.0022574800000000, 0.0006597100000000 ] - [ 0.0000000000000000, 0.0001928300000000, -0.0006188000000000 ] - [ 0.0003634500000000, 0.0001794700000000, -0.0008467700000000 ] - [ -0.0003172400000000, 0.0010238100000000, 0.0001352300000000 ] - [ 0.0003172400000000, -0.0010238100000000, 0.0001352300000000 ] - [ 0.0003172400000000, 0.0010238100000000, 0.0001352300000000 ] - [ -0.0003634500000000, 0.0001794700000000, -0.0008467700000000 ] - [ 0.0003634500000000, -0.0001794700000000, -0.0008467700000000 ] - [ -0.0003172400000000, -0.0010238100000000, 0.0001352300000000 ] - [ 0.0000000000000000, 0.0006449000000000, -0.0008998600000000 ] - [ 0.0000000000000000, -0.0006449000000000, -0.0008998600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010155200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012536400000000 ] - [ 0.0003632000000000, -0.0006534800000000, -0.0007234600000000 ] - [ 0.0004852500000000, 0.0009005900000000, 0.0011218800000000 ] - [ -0.0004852500000000, -0.0009005900000000, 0.0011218800000000 ] - [ -0.0003632000000000, 0.0006534800000000, -0.0007234600000000 ] - [ -0.0004852500000000, 0.0009005900000000, 0.0011218800000000 ] - [ -0.0003632000000000, -0.0006534800000000, -0.0007234600000000 ] - [ 0.0003632000000000, 0.0006534800000000, -0.0007234600000000 ] - [ 0.0004852500000000, -0.0009005900000000, 0.0011218800000000 ] - [ 0.0000000000000000, 0.0007115000000000, 0.0003597600000000 ] - [ 0.0000000000000000, -0.0002572600000000, -0.0004360500000000 ] - [ 0.0000000000000000, 0.0002572600000000, -0.0004360500000000 ] - [ 0.0000000000000000, -0.0007115000000000, 0.0003597600000000 ] - [ -0.0003634500000000, -0.0001794700000000, -0.0008467700000000 ] - [ -0.0007187800000000, 0.0000000000000000, 0.0009743800000000 ] - [ 0.0600914800000000, 0.0000000000000000, -0.0491243500000000 ] - [ -0.0600914800000000, 0.0000000000000000, -0.0491243500000000 ] - [ 0.0007187800000000, 0.0000000000000000, 0.0009743800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018914000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051127300000000 ] - [ 0.0000000000000000, -0.0032596200000000, 0.0013044600000000 ] - [ 0.0000000000000000, 0.0003713700000000, 0.0007190100000000 ] - [ 0.0000000000000000, -0.0003713700000000, 0.0007190100000000 ] - [ 0.0000000000000000, 0.0032596200000000, 0.0013044600000000 ] - [ -0.0008223600000000, 0.0012491600000000, -0.0022858800000000 ] - [ -0.0001802500000000, -0.0002212200000000, 0.0004130100000000 ] - [ 0.0001802500000000, 0.0002212200000000, 0.0004130100000000 ] - [ 0.0008223600000000, -0.0012491600000000, -0.0022858800000000 ] - [ 0.0001802500000000, -0.0002212200000000, 0.0004130100000000 ] - [ 0.0008223600000000, 0.0012491600000000, -0.0022858800000000 ] - [ -0.0008223600000000, -0.0012491600000000, -0.0022858800000000 ] - [ -0.0001802500000000, 0.0002212200000000, 0.0004130100000000 ] - [ -0.0005645800000000, 0.0000000000000000, -0.0012386300000000 ] - [ -0.0005441000000000, 0.0000000000000000, 0.0006072700000000 ] - [ 0.0005441000000000, 0.0000000000000000, 0.0006072700000000 ] - [ 0.0005645800000000, 0.0000000000000000, -0.0012386300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007218900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001718200000000 ] - [ 0.0000000000000000, -0.0002058700000000, 0.0017841600000000 ] - [ 0.0000000000000000, 0.0014530900000000, 0.0001645900000000 ] - [ 0.0000000000000000, -0.0014530900000000, 0.0001645900000000 ] - [ 0.0000000000000000, 0.0002058700000000, 0.0017841600000000 ] - [ -0.0003072300000000, 0.0000066100000000, 0.0014154800000000 ] - [ 0.0009992400000000, -0.0062413700000000, -0.0032114200000000 ] - [ -0.0009992400000000, 0.0062413700000000, -0.0032114200000000 ] - [ 0.0003072300000000, -0.0000066100000000, 0.0014154800000000 ] - [ -0.0009992400000000, -0.0062413700000000, -0.0032114200000000 ] - [ 0.0003072300000000, 0.0000066100000000, 0.0014154800000000 ] - [ -0.0003072300000000, -0.0000066100000000, 0.0014154800000000 ] - [ 0.0009992400000000, 0.0062413700000000, -0.0032114200000000 ]- atom: 24 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0037863300000000, 0.0045576500000000, 0.0066237600000000 ] - [ 0.0002081200000000, 0.0000435200000000, -0.0002435800000000 ] - [ -0.0002081400000000, 0.0000439500000000, -0.0002467400000000 ] - [ 0.0038491900000000, 0.0008969000000000, -0.0010114900000000 ] - [ -0.0000010000000000, -0.0000061000000000, 0.0000083000000000 ] - [ -0.0068191400000000, -0.0006212600000000, 0.0012534800000000 ] - [ 0.0000334800000000, -0.0006241500000000, -0.0004070300000000 ] - [ 0.0000575500000000, -0.0006095300000000, -0.0004617300000000 ] - [ -0.0000063800000000, -0.0000360100000000, 0.0002046000000000 ] - [ -0.0000004800000000, 0.0001614600000000, 0.0002851700000000 ] - [ 0.0000002900000000, -0.0001928000000000, 0.0002965700000000 ] - [ -0.0000379300000000, -0.0001748400000000, -0.0004462300000000 ] - [ 0.0003371700000000, 0.0000330000000000, -0.0005408300000000 ] - [ 0.0001749900000000, -0.0000771100000000, 0.0003592600000000 ] - [ -0.0001411100000000, 0.0000558000000000, 0.0002825900000000 ] - [ -0.0001755200000000, -0.0000780100000000, 0.0003620800000000 ] - [ -0.0002797800000000, 0.0000543700000000, -0.0004986400000000 ] - [ 0.0000778100000000, 0.0000499700000000, 0.0000790700000000 ] - [ 0.0001422500000000, 0.0000554000000000, 0.0002792300000000 ] - [ -0.0000093100000000, 0.0004888500000000, 0.0002145400000000 ] - [ 0.0000029500000000, -0.0003938300000000, -0.0002007400000000 ] - [ 0.0185304900000000, -0.0143114000000000, -0.0112590600000000 ] - [ 0.0000007900000000, 0.0000450600000000, 0.0007864000000000 ] - [ -0.0731586900000000, 0.1093010500000000, 0.0373135100000000 ] - [ 0.0003484100000000, 0.0005572500000000, 0.0004823800000000 ] - [ -0.0003114500000000, -0.0003500800000000, 0.0003931500000000 ] - [ 0.0020460100000000, -0.0008272700000000, 0.0009031100000000 ] - [ -0.0003482900000000, 0.0005582300000000, 0.0004810900000000 ] - [ 0.0056992200000000, 0.0040097600000000, 0.0013677600000000 ] - [ -0.0049398900000000, -0.0013426800000000, -0.0001918700000000 ] - [ 0.0003121400000000, -0.0003528800000000, 0.0003959200000000 ] - [ 0.0000101200000000, 0.0001050400000000, 0.0000676200000000 ] - [ 0.0005084500000000, 0.0003951900000000, 0.0000579500000000 ] - [ 0.0003180800000000, 0.0004286700000000, -0.0000213400000000 ] - [ 0.0000103200000000, 0.0000941100000000, -0.0000428100000000 ] - [ -0.0001077200000000, -0.0000147100000000, -0.0000285600000000 ] - [ 0.0001934800000000, -0.0000500700000000, 0.0001943100000000 ] - [ 0.0003239600000000, -0.0003102800000000, -0.0002408600000000 ] - [ -0.0002793500000000, -0.0002742100000000, -0.0002417500000000 ] - [ -0.0001928600000000, -0.0000497000000000, 0.0001937400000000 ] - [ 0.0023981700000000, -0.0001896300000000, 0.0023595500000000 ] - [ 0.0000008800000000, -0.0000059200000000, 0.0000074800000000 ] - [ -0.0000181200000000, -0.0000140000000000, -0.0000668100000000 ] - [ 0.0000173500000000, -0.0000143500000000, -0.0000696700000000 ] - [ -0.0000002500000000, -0.0001694100000000, -0.0002861700000000 ] - [ 0.0182498700000000, -0.0174314600000000, -0.0021416800000000 ] - [ -0.0000854300000000, -0.0007292700000000, 0.0004889100000000 ] - [ -0.0000046300000000, 0.0002117700000000, -0.0004128800000000 ] - [ 0.0001473400000000, 0.0001047600000000, -0.0004226400000000 ] - [ 0.0003795000000000, -0.0004628000000000, 0.0005719400000000 ] - [ 0.0037792700000000, 0.0000203000000000, -0.0007535400000000 ] - [ -0.0004313900000000, -0.0006044100000000, 0.0006886500000000 ] - [ -0.0001257400000000, 0.0000958600000000, -0.0004174300000000 ] - [ 0.0001265100000000, -0.0000802100000000, -0.0002514400000000 ] - [ -0.0035925300000000, 0.0062074700000000, 0.0034329400000000 ] - [ -0.0000089100000000, 0.0002716900000000, 0.0003467000000000 ] - [ 0.0003473400000000, -0.0004231900000000, -0.0000399500000000 ] - [ -0.0000004900000000, -0.0000339700000000, -0.0008143200000000 ] - [ -0.0000230400000000, -0.0003791300000000, 0.0009375100000000 ] - [ 0.0003594800000000, -0.0005560200000000, -0.0004852000000000 ] - [ 0.0003558500000000, -0.0000348500000000, 0.0005652100000000 ] - [ -0.0005006200000000, -0.0011210800000000, 0.0005470700000000 ] - [ -0.0003436400000000, 0.0004196400000000, -0.0004496700000000 ] - [ -0.0002043500000000, 0.0000114800000000, 0.0005720800000000 ] - [ -0.0003600700000000, -0.0005554300000000, -0.0004846100000000 ] - [ 0.0003431400000000, 0.0004197200000000, -0.0004495600000000 ] - [ 0.0004859300000000, -0.0011595000000000, 0.0005563200000000 ] - [ -0.0000029400000000, -0.0006196800000000, -0.0001159600000000 ] - [ -0.0000050700000000, -0.0001332700000000, -0.0001054600000000 ] - [ -0.0000071000000000, -0.0001814400000000, 0.0000558700000000 ] - [ 0.0004096900000000, -0.0001602000000000, -0.0000400300000000 ] - [ -0.0001269800000000, -0.0000801500000000, -0.0002502700000000 ] - [ -0.0006003600000000, -0.0001516000000000, 0.0000508600000000 ] - [ 0.0377887500000000, -0.0377943900000000, -0.0263957400000000 ] - [ -0.0157961300000000, -0.0029718800000000, -0.0046264900000000 ] - [ 0.0005995800000000, -0.0001537900000000, 0.0000542400000000 ] - [ -0.0000014800000000, -0.0001408700000000, 0.0007005500000000 ] - [ -0.0035933400000000, -0.0010495200000000, -0.0013596100000000 ] - [ 0.0000335600000000, -0.0004022200000000, 0.0000790100000000 ] - [ -0.0000045200000000, -0.0000082000000000, -0.0004381600000000 ] - [ -0.0000026000000000, -0.0001268300000000, -0.0007947700000000 ] - [ -0.0000684900000000, -0.0002238600000000, 0.0009317700000000 ] - [ -0.0004849000000000, 0.0010016300000000, 0.0010077400000000 ] - [ -0.0002721300000000, 0.0000254800000000, -0.0004481200000000 ] - [ 0.0002567800000000, 0.0001116900000000, -0.0004303200000000 ] - [ 0.0001872500000000, 0.0001280700000000, -0.0008462300000000 ] - [ 0.0002717300000000, 0.0000253200000000, -0.0004501300000000 ] - [ 0.0005501600000000, 0.0008425600000000, 0.0009703200000000 ] - [ -0.0007213100000000, 0.0004072300000000, -0.0009307300000000 ] - [ -0.0002557300000000, 0.0001127300000000, -0.0004283000000000 ] - [ -0.0007938300000000, 0.0009992800000000, -0.0002221900000000 ] - [ -0.0006128800000000, 0.0001017100000000, 0.0000225600000000 ] - [ 0.0006140900000000, 0.0001007800000000, 0.0000214000000000 ] - [ 0.0008276900000000, 0.0009203000000000, -0.0001709600000000 ] - [ -0.0000531500000000, 0.0006677500000000, 0.0009048000000000 ] - [ -0.0000036900000000, 0.0002244100000000, -0.0006098600000000 ] - [ -0.0000013200000000, 0.0001460900000000, 0.0003075300000000 ] - [ -0.0033385600000000, -0.0006649500000000, -0.0007446200000000 ] - [ 0.0000906400000000, 0.0009077900000000, -0.0011153400000000 ] - [ -0.0000145800000000, 0.0000806700000000, 0.0007274000000000 ] - [ -0.0001822200000000, -0.0000753300000000, 0.0006612700000000 ] - [ -0.0006380600000000, 0.0013048200000000, -0.0008119300000000 ] - [ -0.0161026200000000, -0.0047492000000000, -0.0038046400000000 ] - [ 0.0002343600000000, -0.0000952600000000, 0.0004101000000000 ] - [ 0.0000131600000000, 0.0015945100000000, -0.0007348500000000 ] - [ 0.0001926500000000, -0.0000798700000000, 0.0006778500000000 ] - [ -0.0002338800000000, -0.0000940800000000, 0.0004098900000000 ] - [ 0.0381744700000000, -0.0447825800000000, -0.0024496000000000 ]- atom: 24 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0041178900000000, -0.0045905000000000, -0.0062450700000000 ] - [ 0.0001843300000000, -0.0000437000000000, -0.0001804900000000 ] - [ -0.0001845200000000, -0.0000440200000000, -0.0001808700000000 ] - [ -0.0042711900000000, -0.0008927000000000, 0.0014584200000000 ] - [ 0.0000005200000000, 0.0000062900000000, -0.0000094100000000 ] - [ 0.0068077500000000, 0.0007022500000000, -0.0013068400000000 ] - [ -0.0000339200000000, 0.0006297000000000, 0.0004117300000000 ] - [ -0.0000576200000000, 0.0006020600000000, 0.0004574900000000 ] - [ 0.0000217400000000, -0.0003405600000000, -0.0008185800000000 ] - [ 0.0000004100000000, 0.0002129100000000, 0.0003274800000000 ] - [ -0.0000002300000000, -0.0001762000000000, 0.0003160300000000 ] - [ 0.0000407400000000, 0.0005439600000000, -0.0001666000000000 ] - [ -0.0000036500000000, 0.0001349900000000, -0.0001445800000000 ] - [ 0.0001592200000000, -0.0000926100000000, 0.0003254600000000 ] - [ -0.0001938000000000, 0.0001141000000000, 0.0004053300000000 ] - [ -0.0001593900000000, -0.0000918200000000, 0.0003248800000000 ] - [ -0.0000553700000000, 0.0001140200000000, -0.0001879600000000 ] - [ 0.0002540700000000, -0.0002201800000000, -0.0007635100000000 ] - [ 0.0001928800000000, 0.0001145800000000, 0.0004053600000000 ] - [ 0.0000080100000000, 0.0003506400000000, -0.0002198200000000 ] - [ -0.0000032100000000, -0.0004478300000000, 0.0001991300000000 ] - [ -0.0187173800000000, 0.0145306600000000, 0.0098693300000000 ] - [ -0.0000007000000000, -0.0000449700000000, 0.0008137700000000 ] - [ 0.0738953600000000, -0.1103297400000000, -0.0380049900000000 ] - [ 0.0003495900000000, 0.0003904600000000, 0.0004257200000000 ] - [ -0.0003857300000000, -0.0005974200000000, 0.0005160100000000 ] - [ -0.0027523800000000, 0.0017971000000000, -0.0018177000000000 ] - [ -0.0003492200000000, 0.0003897400000000, 0.0004258700000000 ] - [ -0.0063974800000000, -0.0049593200000000, -0.0022692200000000 ] - [ 0.0056565700000000, 0.0022297900000000, -0.0007232000000000 ] - [ 0.0003855200000000, -0.0005951400000000, 0.0005122700000000 ] - [ 0.0000066200000000, -0.0001090900000000, -0.0000000200000000 ] - [ -0.0005375100000000, -0.0004005200000000, -0.0001349900000000 ] - [ -0.0003430900000000, -0.0004283200000000, -0.0000498000000000 ] - [ 0.0000064000000000, -0.0000896200000000, 0.0001091100000000 ] - [ -0.0002330900000000, -0.0001586700000000, -0.0006677200000000 ] - [ 0.0001976300000000, 0.0000498300000000, 0.0002319000000000 ] - [ 0.0000693200000000, 0.0003092900000000, -0.0001821700000000 ] - [ -0.0001105400000000, 0.0002757800000000, -0.0001810900000000 ] - [ -0.0001988400000000, 0.0000492800000000, 0.0002291000000000 ] - [ -0.0023901700000000, 0.0001741800000000, -0.0023359100000000 ] - [ -0.0000008800000000, 0.0000060000000000, -0.0000085700000000 ] - [ 0.0000177800000000, 0.0000130100000000, 0.0000653000000000 ] - [ -0.0000173400000000, 0.0000134700000000, 0.0000683000000000 ] - [ 0.0000001600000000, -0.0002051600000000, -0.0003272800000000 ] - [ -0.0180672400000000, 0.0175155800000000, 0.0026721300000000 ] - [ 0.0000742100000000, 0.0003618400000000, 0.0001248500000000 ] - [ 0.0000043700000000, 0.0001567700000000, -0.0002022600000000 ] - [ 0.0001876000000000, 0.0000640000000000, -0.0002658400000000 ] - [ -0.0000402600000000, 0.0002864400000000, 0.0001190800000000 ] - [ -0.0040900100000000, 0.0001349300000000, 0.0014301400000000 ] - [ 0.0000990500000000, 0.0004392300000000, -0.0000017900000000 ] - [ -0.0002089300000000, 0.0000726100000000, -0.0002685100000000 ] - [ 0.0002083200000000, -0.0000901400000000, -0.0004383000000000 ] - [ 0.0039612700000000, -0.0060078200000000, -0.0027321900000000 ] - [ 0.0000099200000000, 0.0005689100000000, -0.0003468300000000 ] - [ -0.0003415700000000, -0.0004181600000000, 0.0000463000000000 ] - [ 0.0000002200000000, 0.0000334000000000, -0.0007864300000000 ] - [ 0.0000186500000000, 0.0003793000000000, 0.0006652000000000 ] - [ 0.0003377400000000, -0.0003920400000000, -0.0004243100000000 ] - [ 0.0003424200000000, 0.0009775200000000, 0.0003467700000000 ] - [ -0.0001963700000000, 0.0001752900000000, 0.0003623800000000 ] - [ -0.0003545000000000, 0.0005275600000000, -0.0004611000000000 ] - [ -0.0004928700000000, 0.0009515000000000, 0.0003302600000000 ] - [ -0.0003381900000000, -0.0003926900000000, -0.0004248100000000 ] - [ 0.0003539600000000, 0.0005278100000000, -0.0004599700000000 ] - [ 0.0002117000000000, 0.0002119000000000, 0.0003539400000000 ] - [ 0.0000212900000000, 0.0006181300000000, 0.0001851100000000 ] - [ -0.0000119400000000, 0.0001359000000000, 0.0000348600000000 ] - [ -0.0000098600000000, 0.0001773400000000, -0.0001232500000000 ] - [ -0.0003843000000000, 0.0001667200000000, 0.0001093900000000 ] - [ -0.0002086000000000, -0.0000902800000000, -0.0004358600000000 ] - [ -0.0006206200000000, 0.0001508000000000, -0.0000261400000000 ] - [ -0.0383930400000000, 0.0375543600000000, 0.0261434900000000 ] - [ 0.0170440200000000, 0.0029429800000000, 0.0045850700000000 ] - [ 0.0006212200000000, 0.0001532800000000, -0.0000293900000000 ] - [ 0.0000013900000000, 0.0001404200000000, 0.0005799500000000 ] - [ 0.0036692000000000, 0.0010333700000000, 0.0000928100000000 ] - [ -0.0000230900000000, 0.0003621000000000, 0.0012242300000000 ] - [ 0.0000043000000000, 0.0000471900000000, -0.0008607400000000 ] - [ 0.0000029000000000, 0.0000867400000000, -0.0005032000000000 ] - [ 0.0000704200000000, 0.0002711300000000, 0.0003736400000000 ] - [ -0.0000443900000000, -0.0009596900000000, -0.0000475400000000 ] - [ -0.0002564300000000, -0.0000706600000000, -0.0005168100000000 ] - [ 0.0002712500000000, -0.0000668600000000, -0.0005341500000000 ] - [ 0.0003180800000000, -0.0001814600000000, 0.0018669200000000 ] - [ 0.0002563900000000, -0.0000703700000000, -0.0005142700000000 ] - [ -0.0000261700000000, -0.0007982600000000, -0.0000001300000000 ] - [ 0.0001834100000000, -0.0004412400000000, 0.0018750400000000 ] - [ -0.0002724200000000, -0.0000680200000000, -0.0005359700000000 ] - [ -0.0004243600000000, -0.0009968900000000, 0.0002447300000000 ] - [ -0.0006077400000000, -0.0001014700000000, -0.0000443500000000 ] - [ 0.0006063500000000, -0.0001010400000000, -0.0000432000000000 ] - [ 0.0003977800000000, -0.0009302200000000, 0.0001858300000000 ] - [ 0.0000487000000000, -0.0006694700000000, 0.0003716200000000 ] - [ 0.0000036900000000, -0.0002236100000000, -0.0006667100000000 ] - [ 0.0000013900000000, -0.0001870600000000, 0.0009939000000000 ] - [ 0.0032785600000000, 0.0007084100000000, -0.0005646800000000 ] - [ -0.0000993200000000, -0.0009499900000000, -0.0001897900000000 ] - [ 0.0000140500000000, -0.0000399600000000, 0.0005719500000000 ] - [ -0.0003453500000000, 0.0001209000000000, 0.0003074100000000 ] - [ 0.0001269400000000, -0.0013155700000000, -0.0001647400000000 ] - [ 0.0166022000000000, 0.0048278700000000, 0.0028318400000000 ] - [ 0.0002938300000000, 0.0000484700000000, 0.0005573500000000 ] - [ 0.0005244200000000, -0.0016620400000000, -0.0002306600000000 ] - [ 0.0003350200000000, 0.0001251800000000, 0.0002916000000000 ] - [ -0.0002945800000000, 0.0000476800000000, 0.0005577700000000 ] - [ -0.0393293400000000, 0.0452254800000000, 0.0014367200000000 ]- atom: 24 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0107018100000000, 0.0035526000000000, 0.0236129700000000 ] - [ 0.0000067900000000, -0.0003569700000000, 0.0001859900000000 ] - [ -0.0000030400000000, -0.0003514700000000, 0.0001879700000000 ] - [ -0.0008061800000000, -0.0021417600000000, 0.0011007000000000 ] - [ -0.0000230300000000, 0.0000944000000000, 0.0000076700000000 ] - [ 0.0019258800000000, 0.0263482100000000, -0.0269621800000000 ] - [ 0.0006465900000000, 0.0024037600000000, 0.0020300700000000 ] - [ -0.0006923200000000, 0.0070591500000000, 0.0056702200000000 ] - [ 0.0032844000000000, 0.0002552600000000, -0.0033524400000000 ] - [ -0.0000031300000000, 0.0004366600000000, 0.0005046900000000 ] - [ 0.0000074300000000, -0.0001576800000000, 0.0004548600000000 ] - [ -0.0006087900000000, 0.0019671300000000, 0.0004574900000000 ] - [ 0.0005337800000000, 0.0014927400000000, -0.0000465800000000 ] - [ 0.0003079600000000, -0.0002838100000000, 0.0004906600000000 ] - [ -0.0005383800000000, 0.0004461200000000, 0.0010385500000000 ] - [ -0.0003273600000000, -0.0002974900000000, 0.0004971500000000 ] - [ -0.0001258800000000, 0.0015281300000000, 0.0006208800000000 ] - [ 0.0014978000000000, -0.0020214900000000, -0.0023399400000000 ] - [ 0.0005428900000000, 0.0004453000000000, 0.0010355300000000 ] - [ -0.0002637000000000, -0.0007816100000000, -0.0006042100000000 ] - [ 0.0000383500000000, 0.0000600300000000, 0.0024402300000000 ] - [ -0.0232888900000000, 0.0041617800000000, 0.0082143000000000 ] - [ -0.0000051200000000, -0.0003747900000000, 0.0009588600000000 ] - [ 0.1095838800000000, -0.5303960700000000, -0.1536640800000000 ] - [ 0.0002657400000000, -0.0001284900000000, 0.0002202000000000 ] - [ -0.0004720300000000, -0.0016602100000000, 0.0009771200000000 ] - [ -0.0016531000000000, 0.0012832800000000, -0.0016969300000000 ] - [ -0.0002644200000000, -0.0001204100000000, 0.0002497000000000 ] - [ -0.0048253200000000, -0.0132952500000000, -0.0050893100000000 ] - [ 0.0021263100000000, 0.0450439300000000, 0.0001896300000000 ] - [ 0.0004698300000000, -0.0016872700000000, 0.0009875200000000 ] - [ 0.0000126300000000, -0.0008036200000000, 0.0000285700000000 ] - [ 0.0016842300000000, 0.0028225300000000, 0.0034398500000000 ] - [ 0.0009021700000000, -0.0071055200000000, 0.0035404100000000 ] - [ 0.0000131200000000, -0.0007223400000000, 0.0008469600000000 ] - [ -0.0031095100000000, -0.0026853400000000, -0.0055625000000000 ] - [ 0.0004509000000000, 0.0004938200000000, 0.0006799900000000 ] - [ 0.0007990600000000, 0.0021264800000000, -0.0012307800000000 ] - [ -0.0003114700000000, 0.0028242300000000, -0.0007577300000000 ] - [ -0.0004477800000000, 0.0004981700000000, 0.0006810700000000 ] - [ -0.0019785000000000, -0.0004749400000000, -0.0043107400000000 ] - [ 0.0000251700000000, 0.0000879100000000, 0.0000206900000000 ] - [ 0.0000396300000000, 0.0000735900000000, 0.0008235500000000 ] - [ -0.0000434800000000, 0.0000761300000000, 0.0008127500000000 ] - [ 0.0000215500000000, -0.0002468600000000, -0.0005209800000000 ] - [ -0.0269408100000000, 0.0106284700000000, 0.0011150500000000 ] - [ 0.0041225700000000, 0.0032939800000000, -0.0003332200000000 ] - [ -0.0000262900000000, -0.0001888100000000, 0.0002644500000000 ] - [ -0.0006367100000000, -0.0005716800000000, 0.0014077400000000 ] - [ -0.0032318100000000, 0.0060970300000000, -0.0037390400000000 ] - [ 0.0003677000000000, -0.0010304500000000, 0.0003122600000000 ] - [ 0.0010190800000000, 0.0022634900000000, -0.0011627000000000 ] - [ 0.0007555800000000, -0.0006247000000000, 0.0014170000000000 ] - [ 0.0002599900000000, 0.0000439300000000, -0.0009082000000000 ] - [ 0.0139493700000000, 0.0265044200000000, 0.0175174300000000 ] - [ -0.0003136600000000, 0.0015732500000000, -0.0024068300000000 ] - [ 0.0016885700000000, 0.0004791700000000, 0.0068230500000000 ] - [ -0.0000030400000000, 0.0002704700000000, -0.0006296700000000 ] - [ -0.0005978000000000, 0.0021853900000000, 0.0003831900000000 ] - [ 0.0002668900000000, 0.0003008300000000, -0.0001079300000000 ] - [ 0.0008549600000000, 0.0027357100000000, 0.0002155700000000 ] - [ 0.0002990100000000, 0.0053262500000000, -0.0002604900000000 ] - [ -0.0004027600000000, 0.0008014600000000, -0.0003840800000000 ] - [ -0.0008186000000000, 0.0072130200000000, -0.0014653000000000 ] - [ -0.0002677500000000, 0.0003074300000000, -0.0001090000000000 ] - [ 0.0004024100000000, 0.0007984200000000, -0.0003799000000000 ] - [ -0.0003361000000000, 0.0036953100000000, -0.0005531000000000 ] - [ -0.0003038500000000, 0.0060005600000000, 0.0012415500000000 ] - [ 0.0000022300000000, 0.0019840800000000, 0.0016058400000000 ] - [ -0.0000093500000000, 0.0016721000000000, -0.0006321500000000 ] - [ 0.0022862700000000, 0.0079211700000000, -0.0012804800000000 ] - [ -0.0003017800000000, 0.0000113300000000, -0.0008875900000000 ] - [ -0.0005544000000000, 0.0012891600000000, -0.0004200900000000 ] - [ -0.0400777800000000, 0.1814255000000000, 0.1067117600000000 ] - [ 0.0145427500000000, 0.0096229500000000, 0.0082183500000000 ] - [ 0.0005627700000000, 0.0012558900000000, -0.0004386400000000 ] - [ -0.0000068900000000, 0.0010817500000000, -0.0001856200000000 ] - [ -0.0111509400000000, 0.0049046900000000, -0.0120350100000000 ] - [ 0.0020060500000000, 0.0083111500000000, 0.0025466100000000 ] - [ -0.0000121200000000, 0.0000674800000000, -0.0030561500000000 ] - [ 0.0000048000000000, 0.0009905800000000, -0.0004699600000000 ] - [ -0.0004739200000000, -0.0034393500000000, -0.0022460900000000 ] - [ 0.0002639500000000, -0.0051925800000000, -0.0009357300000000 ] - [ -0.0003137800000000, -0.0002689600000000, -0.0010551000000000 ] - [ 0.0004160000000000, -0.0008702300000000, -0.0010527600000000 ] - [ -0.0034159500000000, -0.0055661900000000, 0.0202462100000000 ] - [ 0.0003003400000000, -0.0002682800000000, -0.0010456900000000 ] - [ 0.0008529900000000, -0.0068494300000000, -0.0036858000000000 ] - [ -0.0029596000000000, -0.0012856500000000, 0.0045336100000000 ] - [ -0.0004095400000000, -0.0008598100000000, -0.0010563000000000 ] - [ -0.0001442100000000, -0.0050802600000000, 0.0017452900000000 ] - [ -0.0006915400000000, -0.0008159500000000, -0.0005861500000000 ] - [ 0.0006967900000000, -0.0008252500000000, -0.0005850200000000 ] - [ 0.0011990900000000, -0.0084627300000000, 0.0006712300000000 ] - [ -0.0005938800000000, -0.0090355800000000, 0.0018601100000000 ] - [ -0.0000136100000000, -0.0024754300000000, -0.0015497900000000 ] - [ 0.0000529100000000, -0.0016107400000000, 0.0028736500000000 ] - [ -0.0154517700000000, -0.0088200800000000, -0.0095338200000000 ] - [ 0.0025954100000000, -0.0073621000000000, 0.0026460200000000 ] - [ -0.0000668900000000, -0.0006768800000000, -0.0053756500000000 ] - [ 0.0000873300000000, 0.0013949700000000, -0.0013148900000000 ] - [ -0.0041668000000000, -0.0206814200000000, 0.0019780800000000 ] - [ 0.0156836900000000, 0.0142431100000000, 0.0068669300000000 ] - [ 0.0002617300000000, 0.0003295200000000, 0.0009525200000000 ] - [ -0.0031159700000000, -0.0041461100000000, -0.0007511300000000 ] - [ -0.0000346800000000, 0.0013563400000000, -0.0012139700000000 ] - [ -0.0003004500000000, 0.0003111700000000, 0.0010134400000000 ] - [ -0.0437526600000000, 0.2388291100000000, 0.0117976700000000 ]- atom: 24 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0103680000000000, -0.0036842300000000, -0.0232020700000000 ] - [ 0.0003933000000000, 0.0003562100000000, -0.0006119400000000 ] - [ -0.0003969400000000, 0.0003504400000000, -0.0006175000000000 ] - [ 0.0004029400000000, 0.0021385400000000, -0.0006825900000000 ] - [ 0.0000230100000000, -0.0000962400000000, -0.0000096700000000 ] - [ -0.0019108900000000, -0.0266812900000000, 0.0272694500000000 ] - [ -0.0006453000000000, -0.0024141900000000, -0.0020269800000000 ] - [ 0.0006911500000000, -0.0070349600000000, -0.0056365600000000 ] - [ -0.0033038300000000, -0.0006298200000000, 0.0027468300000000 ] - [ 0.0000029500000000, -0.0000607800000000, 0.0001126200000000 ] - [ -0.0000071200000000, -0.0002152300000000, 0.0001626200000000 ] - [ 0.0006037100000000, -0.0016016000000000, -0.0010722000000000 ] - [ -0.0002091600000000, -0.0013375800000000, -0.0006381000000000 ] - [ 0.0000202400000000, 0.0001170700000000, 0.0001925600000000 ] - [ 0.0002106300000000, -0.0002814100000000, -0.0003524400000000 ] - [ -0.0000008700000000, 0.0001309000000000, 0.0001889900000000 ] - [ -0.0001965400000000, -0.0013745300000000, -0.0012977800000000 ] - [ -0.0011730800000000, 0.0018628500000000, 0.0016545500000000 ] - [ -0.0002148700000000, -0.0002805700000000, -0.0003518900000000 ] - [ 0.0002648900000000, 0.0016269300000000, 0.0005985800000000 ] - [ -0.0000377800000000, -0.0009081000000000, -0.0024471700000000 ] - [ 0.0233155600000000, -0.0042844400000000, -0.0097516000000000 ] - [ 0.0000053200000000, 0.0003741100000000, 0.0006488200000000 ] - [ -0.1101899500000000, 0.5377631600000000, 0.1465416100000000 ] - [ 0.0004324900000000, 0.0010739200000000, 0.0006825100000000 ] - [ -0.0002248100000000, 0.0007150700000000, -0.0000742200000000 ] - [ 0.0009710700000000, -0.0003737800000000, 0.0008120100000000 ] - [ -0.0004329700000000, 0.0010659300000000, 0.0006531100000000 ] - [ 0.0041436200000000, 0.0123901300000000, 0.0041944300000000 ] - [ -0.0014464700000000, -0.0434093000000000, -0.0010356400000000 ] - [ 0.0002278000000000, 0.0007418800000000, -0.0000852600000000 ] - [ 0.0000043300000000, 0.0008002300000000, 0.0000438100000000 ] - [ -0.0017124400000000, -0.0028494800000000, -0.0035409700000000 ] - [ -0.0009222300000000, 0.0071286400000000, -0.0036332300000000 ] - [ 0.0000039000000000, 0.0007266900000000, -0.0007770600000000 ] - [ 0.0027930900000000, 0.0025333200000000, 0.0049016400000000 ] - [ -0.0000537600000000, -0.0004961700000000, -0.0002565000000000 ] - [ -0.0004054800000000, -0.0021312000000000, 0.0008149800000000 ] - [ -0.0000856300000000, -0.0028309700000000, 0.0003356700000000 ] - [ 0.0000505500000000, -0.0005003800000000, -0.0002607200000000 ] - [ 0.0019850400000000, 0.0004874600000000, 0.0043190700000000 ] - [ -0.0000254000000000, -0.0000895300000000, -0.0000226500000000 ] - [ -0.0000396100000000, -0.0000749700000000, -0.0008268200000000 ] - [ 0.0000435600000000, -0.0000771200000000, -0.0008157500000000 ] - [ -0.0000213900000000, -0.0001336600000000, -0.0000985500000000 ] - [ 0.0271886000000000, -0.0103245900000000, -0.0005149400000000 ] - [ -0.0040890000000000, -0.0036617900000000, 0.0009496300000000 ] - [ 0.0000264500000000, 0.0005611900000000, -0.0008841900000000 ] - [ 0.0009706300000000, 0.0007415600000000, -0.0021021800000000 ] - [ 0.0035525800000000, -0.0062451800000000, 0.0044063500000000 ] - [ -0.0007166800000000, 0.0012191300000000, 0.0003861700000000 ] - [ -0.0013546500000000, -0.0024418800000000, 0.0018568000000000 ] - [ -0.0010901500000000, 0.0007949200000000, -0.0021091900000000 ] - [ 0.0000711700000000, -0.0002156400000000, 0.0002159900000000 ] - [ -0.0137682700000000, -0.0267384700000000, -0.0171084400000000 ] - [ 0.0003113600000000, -0.0007355700000000, 0.0023982800000000 ] - [ -0.0017023300000000, -0.0013203200000000, -0.0068548000000000 ] - [ 0.0000029400000000, -0.0002725300000000, -0.0009803000000000 ] - [ 0.0006019100000000, -0.0021896400000000, 0.0012281900000000 ] - [ 0.0004307700000000, -0.0012524600000000, -0.0007967300000000 ] - [ -0.0001571800000000, -0.0017860500000000, 0.0006904100000000 ] - [ -0.0009973400000000, -0.0062834100000000, 0.0011716500000000 ] - [ -0.0002950900000000, 0.0001454600000000, -0.0005212600000000 ] - [ 0.0001213100000000, -0.0062900400000000, 0.0023812300000000 ] - [ -0.0004305200000000, -0.0012588500000000, -0.0007959600000000 ] - [ 0.0002946400000000, 0.0001483900000000, -0.0005251900000000 ] - [ 0.0010354200000000, -0.0046549200000000, 0.0014622400000000 ] - [ 0.0003178600000000, -0.0060136700000000, -0.0011696600000000 ] - [ -0.0000191800000000, -0.0019863100000000, -0.0016868700000000 ] - [ -0.0000076400000000, -0.0016807700000000, 0.0005571100000000 ] - [ -0.0022863400000000, -0.0079496900000000, 0.0013584100000000 ] - [ -0.0000298900000000, -0.0001832100000000, 0.0001983900000000 ] - [ -0.0006685400000000, -0.0012922100000000, 0.0004509700000000 ] - [ 0.0361223100000000, -0.1729240900000000, -0.0995180400000000 ] - [ -0.0133864600000000, -0.0096076600000000, -0.0082806800000000 ] - [ 0.0006603000000000, -0.0012587300000000, 0.0004697200000000 ] - [ 0.0000068700000000, -0.0010848600000000, 0.0014740300000000 ] - [ 0.0112225800000000, -0.0049199600000000, 0.0108320700000000 ] - [ -0.0020146200000000, -0.0084006100000000, -0.0012442800000000 ] - [ 0.0000119300000000, -0.0000196000000000, 0.0017645500000000 ] - [ -0.0000045800000000, -0.0010432300000000, -0.0008250400000000 ] - [ 0.0004706000000000, 0.0035224400000000, 0.0035533500000000 ] - [ -0.0007857400000000, 0.0052563800000000, 0.0018951600000000 ] - [ -0.0002120900000000, 0.0002174000000000, 0.0000916600000000 ] - [ 0.0001096600000000, 0.0009209900000000, 0.0000898500000000 ] - [ 0.0039614400000000, 0.0055167200000000, -0.0193472100000000 ] - [ 0.0002255200000000, 0.0002168900000000, 0.0000825300000000 ] - [ -0.0003233300000000, 0.0069097600000000, 0.0046278500000000 ] - [ 0.0024442900000000, 0.0012225500000000, -0.0035717400000000 ] - [ -0.0001158700000000, 0.0009104000000000, 0.0000935600000000 ] - [ -0.0010810400000000, 0.0050847800000000, -0.0017287200000000 ] - [ -0.0005306900000000, 0.0008163100000000, 0.0005608100000000 ] - [ 0.0005252100000000, 0.0008251500000000, 0.0005596600000000 ] - [ 0.0000190900000000, 0.0084765200000000, -0.0006490500000000 ] - [ 0.0005985800000000, 0.0090543500000000, -0.0005869300000000 ] - [ 0.0000139400000000, 0.0024793800000000, 0.0002730800000000 ] - [ -0.0000524000000000, 0.0015675600000000, -0.0015671900000000 ] - [ 0.0155482700000000, 0.0088805100000000, 0.0082656400000000 ] - [ -0.0025789800000000, 0.0073203200000000, -0.0039401500000000 ] - [ 0.0000669700000000, 0.0007188000000000, 0.0066982300000000 ] - [ -0.0006152800000000, -0.0013536100000000, 0.0022864600000000 ] - [ 0.0036181200000000, 0.0205973000000000, -0.0029445000000000 ] - [ -0.0151877000000000, -0.0142888700000000, -0.0078615600000000 ] - [ 0.0002654600000000, -0.0003773900000000, 0.0000157200000000 ] - [ 0.0036256700000000, 0.0041364200000000, -0.0002289900000000 ] - [ 0.0005625900000000, -0.0013148200000000, 0.0021855900000000 ] - [ -0.0002268700000000, -0.0003585600000000, -0.0000448200000000 ] - [ 0.0471588100000000, -0.2550643100000000, -0.0138907800000000 ]- atom: 24 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0110956900000000, 0.0150330500000000, 0.0196651900000000 ] - [ -0.0002418000000000, -0.0001067200000000, 0.0006776600000000 ] - [ 0.0002248900000000, -0.0001011900000000, 0.0006424600000000 ] - [ 0.0016262900000000, -0.0005944700000000, -0.0014091100000000 ] - [ 0.0000702100000000, -0.0002151900000000, 0.0006852500000000 ] - [ 0.0000411500000000, -0.0137163000000000, -0.0002506800000000 ] - [ -0.0000572400000000, 0.0003773300000000, -0.0007548300000000 ] - [ 0.0000442700000000, 0.0002232900000000, -0.0010461500000000 ] - [ -0.0012778400000000, -0.0006401000000000, -0.0006563600000000 ] - [ 0.0000004300000000, 0.0002860000000000, 0.0006449300000000 ] - [ 0.0000030200000000, -0.0002122200000000, 0.0007494900000000 ] - [ -0.0001008100000000, 0.0007067800000000, -0.0005230000000000 ] - [ 0.0007142600000000, 0.0011363800000000, -0.0006523400000000 ] - [ 0.0005842200000000, -0.0004004600000000, 0.0011661400000000 ] - [ -0.0005422000000000, 0.0003871200000000, 0.0010859000000000 ] - [ -0.0005789100000000, -0.0003980100000000, 0.0011811200000000 ] - [ -0.0005664000000000, 0.0011449600000000, -0.0005383000000000 ] - [ 0.0009453500000000, -0.0010958700000000, -0.0011616100000000 ] - [ 0.0005427200000000, 0.0003861500000000, 0.0010757000000000 ] - [ 0.0000970500000000, -0.0000723400000000, 0.0017767500000000 ] - [ -0.0000086500000000, 0.0001152600000000, 0.0018675500000000 ] - [ -0.0145741000000000, 0.0078331500000000, -0.0022214700000000 ] - [ 0.0000311800000000, -0.0001537000000000, 0.0011983300000000 ] - [ 0.0386726100000000, -0.1532882900000000, -0.1444416200000000 ] - [ 0.0003213700000000, 0.0002449300000000, 0.0008074700000000 ] - [ -0.0004106300000000, -0.0010035700000000, 0.0011024100000000 ] - [ -0.0017129500000000, 0.0017335900000000, -0.0029164300000000 ] - [ -0.0003216300000000, 0.0002739400000000, 0.0007658000000000 ] - [ -0.0021754600000000, -0.0051357400000000, -0.0043692000000000 ] - [ 0.0006142000000000, -0.0001471700000000, -0.0062618200000000 ] - [ 0.0004077900000000, -0.0010139900000000, 0.0011671400000000 ] - [ 0.0000115700000000, 0.0001760100000000, 0.0007719700000000 ] - [ 0.0019147700000000, 0.0035888100000000, 0.0031619400000000 ] - [ 0.0012164400000000, -0.0030436700000000, 0.0023319400000000 ] - [ 0.0000110600000000, -0.0003643100000000, 0.0008270200000000 ] - [ -0.0002126800000000, -0.0010240200000000, -0.0001120100000000 ] - [ 0.0005233800000000, 0.0001878300000000, 0.0008265400000000 ] - [ 0.0009723200000000, 0.0005789600000000, -0.0017335600000000 ] - [ -0.0010857200000000, 0.0004458700000000, -0.0019349700000000 ] - [ -0.0005195400000000, 0.0001903700000000, 0.0008279200000000 ] - [ -0.0013859600000000, 0.0005492000000000, -0.0041856200000000 ] - [ -0.0000720400000000, -0.0002014700000000, 0.0006679900000000 ] - [ 0.0001158300000000, 0.0003354400000000, 0.0012434000000000 ] - [ -0.0001247300000000, 0.0003152500000000, 0.0011951000000000 ] - [ -0.0000221400000000, -0.0003029400000000, -0.0001012800000000 ] - [ -0.0110357500000000, 0.0067929700000000, -0.0058683000000000 ] - [ -0.0000530600000000, 0.0001736900000000, -0.0003728200000000 ] - [ -0.0000691000000000, 0.0001419400000000, 0.0003068700000000 ] - [ -0.0002329000000000, -0.0000483000000000, 0.0008666100000000 ] - [ -0.0004578300000000, 0.0006415200000000, -0.0007379700000000 ] - [ 0.0013649300000000, -0.0001530800000000, -0.0009449100000000 ] - [ 0.0004289400000000, 0.0005706300000000, -0.0006314100000000 ] - [ 0.0003651600000000, -0.0001433800000000, 0.0008004600000000 ] - [ 0.0001265500000000, -0.0001169200000000, -0.0002027100000000 ] - [ 0.0083035300000000, 0.0202255700000000, 0.0053887700000000 ] - [ 0.0000147300000000, 0.0005141800000000, -0.0006100600000000 ] - [ 0.0009235400000000, 0.0004293900000000, 0.0029666100000000 ] - [ -0.0000022200000000, 0.0000773500000000, -0.0005421900000000 ] - [ 0.0002478200000000, 0.0001427800000000, 0.0001422400000000 ] - [ 0.0003187900000000, -0.0001311600000000, -0.0000608400000000 ] - [ 0.0002407000000000, 0.0002417700000000, -0.0002957400000000 ] - [ -0.0002559200000000, 0.0002461500000000, -0.0001735000000000 ] - [ -0.0003551000000000, 0.0004076300000000, -0.0000738200000000 ] - [ -0.0002283100000000, -0.0014379400000000, 0.0004171800000000 ] - [ -0.0003195800000000, -0.0001318300000000, -0.0000569000000000 ] - [ 0.0003541800000000, 0.0004031300000000, -0.0000808200000000 ] - [ 0.0002475100000000, 0.0005362400000000, -0.0001509400000000 ] - [ -0.0000284700000000, 0.0012985000000000, -0.0002060500000000 ] - [ 0.0000126400000000, 0.0011734600000000, 0.0009368300000000 ] - [ -0.0000015300000000, 0.0003811900000000, 0.0000000900000000 ] - [ 0.0013914100000000, 0.0046699600000000, -0.0013742500000000 ] - [ -0.0001043700000000, -0.0000901900000000, -0.0002127200000000 ] - [ -0.0004878700000000, 0.0005610600000000, -0.0012793600000000 ] - [ -0.0276038900000000, 0.1068151800000000, 0.1041246900000000 ] - [ 0.0076337500000000, 0.0040048300000000, 0.0091883000000000 ] - [ 0.0004386100000000, 0.0005214800000000, -0.0011742100000000 ] - [ 0.0000125300000000, 0.0001527700000000, -0.0009728800000000 ] - [ -0.0120572900000000, 0.0014797200000000, -0.0084304000000000 ] - [ -0.0009553900000000, 0.0033869400000000, -0.0011196500000000 ] - [ -0.0000111300000000, -0.0001086500000000, -0.0027154700000000 ] - [ -0.0000124300000000, 0.0002897700000000, -0.0027068200000000 ] - [ -0.0001308400000000, -0.0038217800000000, -0.0010900000000000 ] - [ -0.0002856900000000, -0.0014464800000000, 0.0013364800000000 ] - [ -0.0003915100000000, -0.0000060100000000, -0.0018813500000000 ] - [ 0.0003899600000000, -0.0002940200000000, -0.0015435000000000 ] - [ 0.0016441900000000, 0.0022621900000000, -0.0022410500000000 ] - [ 0.0003863400000000, -0.0000157900000000, -0.0019214200000000 ] - [ 0.0004653900000000, -0.0015722200000000, 0.0013375900000000 ] - [ 0.0006153900000000, 0.0002886200000000, 0.0037602700000000 ] - [ -0.0003906500000000, -0.0002970600000000, -0.0015265900000000 ] - [ -0.0010316900000000, -0.0006270900000000, 0.0018209100000000 ] - [ -0.0007048200000000, -0.0002126000000000, -0.0008768900000000 ] - [ 0.0007089600000000, -0.0002154200000000, -0.0008824900000000 ] - [ 0.0006080200000000, 0.0003989900000000, 0.0024788000000000 ] - [ 0.0002116800000000, -0.0033440600000000, 0.0037614400000000 ] - [ -0.0000119700000000, -0.0010390900000000, -0.0017316400000000 ] - [ -0.0000399800000000, -0.0002368500000000, 0.0008956600000000 ] - [ -0.0087390900000000, -0.0056013000000000, -0.0039156100000000 ] - [ -0.0000165400000000, -0.0011917400000000, 0.0005490300000000 ] - [ -0.0001887100000000, -0.0008625800000000, -0.0025703900000000 ] - [ -0.0000882300000000, 0.0002572100000000, -0.0014718800000000 ] - [ -0.0003000000000000, -0.0013949900000000, 0.0015897400000000 ] - [ 0.0052059300000000, 0.0038226400000000, 0.0061183300000000 ] - [ 0.0003020200000000, 0.0003263000000000, -0.0001827800000000 ] - [ 0.0002019600000000, -0.0015103100000000, 0.0014912800000000 ] - [ 0.0002143200000000, 0.0003136600000000, -0.0012804400000000 ] - [ -0.0002647300000000, 0.0003856000000000, -0.0002207500000000 ] - [ -0.0013335700000000, 0.0086979100000000, 0.0312106000000000 ]- atom: 24 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0105149300000000, -0.0147133100000000, -0.0188579900000000 ] - [ 0.0006431500000000, 0.0001057400000000, -0.0010952600000000 ] - [ -0.0006260200000000, 0.0000998400000000, -0.0010634600000000 ] - [ -0.0020039300000000, 0.0005862900000000, 0.0018172400000000 ] - [ -0.0000703100000000, 0.0002151400000000, -0.0006836500000000 ] - [ -0.0000401900000000, 0.0136621300000000, 0.0001755000000000 ] - [ 0.0000579300000000, -0.0003728000000000, 0.0007550900000000 ] - [ -0.0000449400000000, -0.0002220400000000, 0.0010417400000000 ] - [ 0.0012882000000000, 0.0002586000000000, 0.0000249100000000 ] - [ -0.0000007100000000, 0.0000955900000000, -0.0000238000000000 ] - [ -0.0000027200000000, -0.0001637400000000, -0.0001284300000000 ] - [ 0.0001005000000000, -0.0003268700000000, -0.0000982200000000 ] - [ -0.0003806300000000, -0.0009582900000000, -0.0000401400000000 ] - [ -0.0002556500000000, 0.0002295100000000, -0.0004784100000000 ] - [ 0.0002124500000000, -0.0002154300000000, -0.0003925700000000 ] - [ 0.0002500000000000, 0.0002271600000000, -0.0004905100000000 ] - [ 0.0002341300000000, -0.0009662400000000, -0.0001506000000000 ] - [ -0.0006103000000000, 0.0009157900000000, 0.0004621600000000 ] - [ -0.0002125600000000, -0.0002144600000000, -0.0003849100000000 ] - [ -0.0000980000000000, 0.0009033700000000, -0.0017791700000000 ] - [ 0.0000083900000000, -0.0009487200000000, -0.0018567100000000 ] - [ 0.0144337600000000, -0.0077577400000000, 0.0005881300000000 ] - [ -0.0000312000000000, 0.0001529300000000, 0.0004171500000000 ] - [ -0.0366633100000000, 0.1468107300000000, 0.1417811400000000 ] - [ 0.0003773600000000, 0.0007026000000000, 0.0000976500000000 ] - [ -0.0002873000000000, 0.0000526500000000, -0.0001947100000000 ] - [ 0.0010084900000000, -0.0007802500000000, 0.0020030300000000 ] - [ -0.0003762700000000, 0.0006736100000000, 0.0001395800000000 ] - [ 0.0014622400000000, 0.0041521900000000, 0.0034510000000000 ] - [ 0.0000820800000000, 0.0010738500000000, 0.0053179100000000 ] - [ 0.0002909700000000, 0.0000629300000000, -0.0002645700000000 ] - [ 0.0000054800000000, -0.0001852900000000, -0.0006930100000000 ] - [ -0.0019131000000000, -0.0035555400000000, -0.0032103500000000 ] - [ -0.0012243600000000, 0.0030044800000000, -0.0023913100000000 ] - [ 0.0000060500000000, 0.0003697500000000, -0.0007471800000000 ] - [ -0.0001267400000000, 0.0008405100000000, -0.0005951300000000 ] - [ -0.0001204000000000, -0.0001874100000000, -0.0004009700000000 ] - [ -0.0005691000000000, -0.0005745500000000, 0.0013117400000000 ] - [ 0.0006841900000000, -0.0004399600000000, 0.0015123400000000 ] - [ 0.0001165200000000, -0.0001897900000000, -0.0004054900000000 ] - [ 0.0013783800000000, -0.0005486500000000, 0.0041695800000000 ] - [ 0.0000718600000000, 0.0002014800000000, -0.0006662000000000 ] - [ -0.0001159000000000, -0.0003364600000000, -0.0012412400000000 ] - [ 0.0001248600000000, -0.0003156300000000, -0.0011924200000000 ] - [ 0.0000225000000000, -0.0000781800000000, -0.0005177700000000 ] - [ 0.0109817500000000, -0.0063846200000000, 0.0065264200000000 ] - [ 0.0000508300000000, -0.0005471300000000, 0.0009928500000000 ] - [ 0.0000695500000000, 0.0002315900000000, -0.0009248600000000 ] - [ 0.0005586900000000, 0.0002146600000000, -0.0015504500000000 ] - [ 0.0007838200000000, -0.0008074800000000, 0.0014229600000000 ] - [ -0.0017039800000000, 0.0003235700000000, 0.0016414800000000 ] - [ -0.0007537300000000, -0.0007355500000000, 0.0013186200000000 ] - [ -0.0006911600000000, 0.0003101500000000, -0.0014813700000000 ] - [ 0.0002005800000000, -0.0000525700000000, -0.0004864300000000 ] - [ -0.0079948300000000, -0.0201766500000000, -0.0046977300000000 ] - [ -0.0000145900000000, 0.0003246800000000, 0.0006097200000000 ] - [ -0.0009211400000000, -0.0012648700000000, -0.0029459600000000 ] - [ 0.0000020700000000, -0.0000775000000000, -0.0010707700000000 ] - [ -0.0002503200000000, -0.0001372700000000, 0.0014719300000000 ] - [ 0.0003790900000000, -0.0008151300000000, -0.0008420600000000 ] - [ 0.0004588900000000, 0.0007108200000000, 0.0011982500000000 ] - [ -0.0004401000000000, -0.0011804200000000, 0.0010744200000000 ] - [ -0.0003434800000000, 0.0005400100000000, -0.0008306500000000 ] - [ -0.0004698400000000, 0.0024034300000000, 0.0004804000000000 ] - [ -0.0003789000000000, -0.0008143000000000, -0.0008459900000000 ] - [ 0.0003435400000000, 0.0005445400000000, -0.0008232300000000 ] - [ 0.0004492900000000, -0.0014737100000000, 0.0010528100000000 ] - [ 0.0000457900000000, -0.0012947800000000, 0.0002877000000000 ] - [ -0.0000296000000000, -0.0011639800000000, -0.0010105400000000 ] - [ -0.0000154100000000, -0.0003863400000000, -0.0000756300000000 ] - [ -0.0013732600000000, -0.0046531200000000, 0.0014508200000000 ] - [ -0.0002234400000000, -0.0000796900000000, -0.0004732900000000 ] - [ -0.0007345600000000, -0.0005599000000000, 0.0013076000000000 ] - [ 0.0253634700000000, -0.1026232000000000, -0.1029264300000000 ] - [ -0.0064048800000000, -0.0039765900000000, -0.0091864500000000 ] - [ 0.0007843400000000, -0.0005196800000000, 0.0012018900000000 ] - [ -0.0000128100000000, -0.0001504500000000, 0.0022554200000000 ] - [ 0.0119617100000000, -0.0014526100000000, 0.0070883100000000 ] - [ 0.0009601600000000, -0.0033972700000000, 0.0024241700000000 ] - [ 0.0000107600000000, 0.0001544000000000, 0.0014084800000000 ] - [ 0.0000126500000000, -0.0003343800000000, 0.0014085600000000 ] - [ 0.0001293800000000, 0.0038409100000000, 0.0023830400000000 ] - [ -0.0002430200000000, 0.0014803500000000, -0.0003664300000000 ] - [ -0.0001357600000000, -0.0000428400000000, 0.0009146600000000 ] - [ 0.0001375800000000, 0.0003397200000000, 0.0005764200000000 ] - [ -0.0011315600000000, -0.0023243900000000, 0.0032797700000000 ] - [ 0.0001408200000000, -0.0000327300000000, 0.0009551700000000 ] - [ 0.0000635600000000, 0.0016017000000000, -0.0003646400000000 ] - [ -0.0011504700000000, -0.0003394200000000, -0.0027753400000000 ] - [ -0.0001366000000000, 0.0003426400000000, 0.0005595800000000 ] - [ -0.0001886300000000, 0.0006136600000000, -0.0017852600000000 ] - [ -0.0005184000000000, 0.0002108700000000, 0.0008462600000000 ] - [ 0.0005141600000000, 0.0002132200000000, 0.0008519900000000 ] - [ 0.0006165200000000, -0.0004210700000000, -0.0024487000000000 ] - [ -0.0002136800000000, 0.0033271100000000, -0.0024743400000000 ] - [ 0.0000121400000000, 0.0010355400000000, 0.0004441500000000 ] - [ 0.0000406100000000, 0.0001847600000000, 0.0004033200000000 ] - [ 0.0087061200000000, 0.0056260000000000, 0.0025886500000000 ] - [ 0.0000149200000000, 0.0011315100000000, -0.0018481900000000 ] - [ 0.0001893300000000, 0.0009103400000000, 0.0038536600000000 ] - [ -0.0004374200000000, -0.0002043200000000, 0.0024347500000000 ] - [ -0.0002187200000000, 0.0013534500000000, -0.0025540100000000 ] - [ -0.0046008300000000, -0.0037365500000000, -0.0070581500000000 ] - [ 0.0002244000000000, -0.0003767900000000, 0.0011474700000000 ] - [ 0.0003248500000000, 0.0014492600000000, -0.0024512500000000 ] - [ 0.0003109200000000, -0.0002616800000000, 0.0022430500000000 ] - [ -0.0002620600000000, -0.0004359700000000, 0.0011858300000000 ] - [ 0.0005799700000000, -0.0075294700000000, -0.0320141100000000 ]- atom: 32 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001678300000000, 0.0000002900000000, 0.0002350400000000 ] - [ 0.0052517900000000, -0.0094066100000000, -0.0163731800000000 ] - [ 0.0048666800000000, 0.0094871600000000, 0.0160595800000000 ] - [ -0.0002234600000000, -0.0000007400000000, 0.0001890500000000 ] - [ 0.0000138100000000, -0.0003418700000000, 0.0001116900000000 ] - [ 0.0000024200000000, -0.0000006200000000, 0.0000012600000000 ] - [ 0.0000010100000000, 0.0000002000000000, -0.0000060700000000 ] - [ 0.0000009700000000, 0.0000000300000000, 0.0000060900000000 ] - [ 0.0000551200000000, -0.0001875100000000, -0.0003063000000000 ] - [ 0.0003081600000000, 0.0001874400000000, 0.0003062400000000 ] - [ 0.0043935200000000, -0.0001851800000000, 0.0003055500000000 ] - [ 0.0000213800000000, 0.0001844000000000, -0.0003064200000000 ] - [ 0.0001496700000000, 0.0000924700000000, -0.0003591800000000 ] - [ 0.0049654200000000, -0.0179814700000000, 0.0041274000000000 ] - [ -0.0004608800000000, 0.0003236400000000, 0.0005156100000000 ] - [ 0.0046232400000000, 0.0176688700000000, -0.0034332900000000 ] - [ -0.0001858100000000, 0.0000780900000000, -0.0003264100000000 ] - [ -0.0000360600000000, -0.0000630700000000, -0.0002152900000000 ] - [ -0.0001293000000000, -0.0001578100000000, 0.0001702100000000 ] - [ -0.0054987900000000, 0.0004244200000000, 0.0000112700000000 ] - [ -0.0001082800000000, -0.0004207600000000, 0.0000043800000000 ] - [ 0.0000246600000000, -0.0000002200000000, -0.0007996200000000 ] - [ 0.0040798100000000, 0.0000005400000000, 0.0008001300000000 ] - [ 0.0003506000000000, -0.0004702200000000, -0.0004508000000000 ] - [ 0.0008718100000000, -0.0012234600000000, -0.0014580200000000 ] - [ -0.0000179800000000, -0.0013859100000000, 0.0016756000000000 ] - [ -0.0003469900000000, 0.0004785000000000, -0.0004572000000000 ] - [ 0.0001745700000000, 0.0021732700000000, 0.0023689800000000 ] - [ -0.0003473600000000, -0.0004784000000000, -0.0004573100000000 ] - [ 0.0003506000000000, 0.0004693000000000, -0.0004522300000000 ] - [ 0.0006796500000000, 0.0004385700000000, -0.0007655000000000 ] - [ -0.0522590000000000, -0.0000428400000000, 0.0001958000000000 ] - [ -0.0001485600000000, 0.0000023100000000, -0.0000345900000000 ] - [ -0.0002969900000000, -0.0000059300000000, -0.0000332200000000 ] - [ -0.0051271200000000, -0.0000150300000000, 0.0000325600000000 ] - [ -0.0003671700000000, -0.0001073800000000, -0.0004662000000000 ] - [ 0.0004318800000000, -0.0001897000000000, 0.0006108700000000 ] - [ 0.0002005200000000, -0.0000016900000000, -0.0002187600000000 ] - [ -0.0001910100000000, 0.0000017700000000, -0.0002059500000000 ] - [ 0.0000407500000000, 0.0001894000000000, -0.0001859800000000 ] - [ 0.0000023500000000, -0.0000001300000000, 0.0000003800000000 ] - [ 0.0000135700000000, 0.0003419100000000, -0.0001127800000000 ] - [ 0.0003216200000000, 0.0002099500000000, -0.0017700900000000 ] - [ 0.0003207300000000, -0.0002112200000000, 0.0017685800000000 ] - [ -0.0007086000000000, -0.0001872500000000, -0.0003064000000000 ] - [ -0.0000100200000000, 0.0001871200000000, 0.0003063500000000 ] - [ -0.0000092100000000, -0.0001840700000000, 0.0003059700000000 ] - [ -0.0011342500000000, 0.0001844500000000, -0.0003067200000000 ] - [ 0.0005054000000000, 0.0003815700000000, -0.0008669000000000 ] - [ 0.0001733400000000, -0.0000891300000000, 0.0003423100000000 ] - [ -0.0001610700000000, 0.0000801100000000, 0.0003440400000000 ] - [ -0.0001616800000000, -0.0000804600000000, 0.0003433100000000 ] - [ 0.0001701800000000, -0.0002122000000000, 0.0001807700000000 ] - [ 0.0003895800000000, -0.0004438400000000, -0.0005800200000000 ] - [ 0.0001747000000000, 0.0000902700000000, 0.0003431200000000 ] - [ 0.0000589200000000, 0.0004201900000000, -0.0000013400000000 ] - [ 0.0000977300000000, -0.0004199600000000, 0.0000009700000000 ] - [ -0.0006973400000000, -0.0000003300000000, -0.0008001400000000 ] - [ -0.0000143800000000, 0.0000001800000000, 0.0008006000000000 ] - [ 0.0003364600000000, -0.0007851800000000, -0.0004920900000000 ] - [ 0.0003524600000000, 0.0004631500000000, 0.0004340800000000 ] - [ -0.0003470300000000, -0.0004724800000000, 0.0004618500000000 ] - [ 0.0000477600000000, 0.0027589400000000, -0.0018374300000000 ] - [ -0.0003450400000000, 0.0004847600000000, 0.0004756900000000 ] - [ -0.0003609800000000, -0.0001634900000000, -0.0004178200000000 ] - [ 0.0007458600000000, -0.0018135000000000, 0.0009278000000000 ] - [ 0.0003503200000000, -0.0004742100000000, 0.0004477800000000 ] - [ 0.0000119700000000, -0.0000013000000000, 0.0000337600000000 ] - [ 0.0001550000000000, 0.0000014100000000, -0.0000350900000000 ] - [ 0.0001400000000000, -0.0000019700000000, -0.0000336000000000 ] - [ 0.0000118300000000, 0.0000018500000000, 0.0000341900000000 ] - [ 0.0000540100000000, 0.0002731300000000, -0.0001076000000000 ] - [ -0.0065750500000000, -0.0007740100000000, 0.0058456300000000 ] - [ -0.0006366800000000, 0.0000027100000000, -0.0000371100000000 ] - [ 0.0005833800000000, -0.0000025700000000, 0.0000151900000000 ] - [ -0.0053462600000000, 0.0007691500000000, -0.0058101700000000 ] - [ 0.0269718100000000, -0.0005442400000000, 0.0002036200000000 ] - [ 0.0002310700000000, 0.0000005100000000, -0.0006371300000000 ] - [ 0.0003411500000000, -0.0000106200000000, 0.0006330000000000 ] - [ 0.0000244600000000, 0.0000335500000000, -0.0006600700000000 ] - [ 0.0279246400000000, 0.0006383100000000, -0.0005163100000000 ] - [ 0.0001603500000000, 0.0000176000000000, 0.0006496500000000 ] - [ -0.0002858100000000, 0.0000149800000000, 0.0005020600000000 ] - [ -0.0065619500000000, 0.0032114700000000, -0.0064768800000000 ] - [ 0.0000220300000000, 0.0001269700000000, -0.0008342900000000 ] - [ 0.0002115900000000, -0.0000344400000000, 0.0003818400000000 ] - [ -0.0060427800000000, -0.0032568400000000, 0.0055234600000000 ] - [ 0.0002423800000000, 0.0000287100000000, 0.0004647100000000 ] - [ -0.0003142800000000, -0.0000114400000000, 0.0005824700000000 ] - [ -0.0005034200000000, -0.0000810300000000, -0.0001293300000000 ] - [ -0.0005976900000000, 0.0000106600000000, 0.0000308800000000 ] - [ 0.0000466400000000, 0.0010773300000000, -0.0007649600000000 ] - [ 0.0012674200000000, -0.0010771700000000, 0.0007428200000000 ] - [ 0.0006230700000000, -0.0000119400000000, -0.0000086000000000 ] - [ -0.0000113100000000, 0.0000001600000000, 0.0006386200000000 ] - [ -0.0005485700000000, 0.0000005100000000, -0.0006382900000000 ] - [ -0.0004984900000000, -0.0000199100000000, 0.0006516500000000 ] - [ -0.0000152600000000, 0.0000195300000000, -0.0006509300000000 ] - [ -0.0000153300000000, -0.0000202300000000, -0.0006510800000000 ] - [ -0.0007875000000000, 0.0000197700000000, 0.0006505900000000 ] - [ 0.0007386100000000, -0.0006571100000000, 0.0021500500000000 ] - [ -0.0002552000000000, -0.0000177200000000, -0.0004841000000000 ] - [ 0.0002736800000000, 0.0000291400000000, -0.0004813600000000 ] - [ 0.0009054200000000, -0.0015744100000000, 0.0001231100000000 ] - [ 0.0002733600000000, -0.0000282900000000, -0.0004818600000000 ] - [ 0.0012669600000000, 0.0007023400000000, -0.0011845200000000 ] - [ 0.0003769100000000, 0.0015287100000000, 0.0008441300000000 ] - [ -0.0002546900000000, 0.0000173400000000, -0.0004857900000000 ]- atom: 32 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004174700000000, -0.0010569100000000, 0.0005094900000000 ] - [ -0.0150325800000000, 0.0036731600000000, 0.0226636300000000 ] - [ 0.0150325800000000, 0.0036731600000000, 0.0226636300000000 ] - [ -0.0004174700000000, -0.0010569100000000, 0.0005094900000000 ] - [ -0.0003940500000000, 0.0019633400000000, 0.0006104200000000 ] - [ -0.0001292500000000, -0.0005701900000000, 0.0022230300000000 ] - [ 0.0000201200000000, 0.0000912300000000, -0.0003545700000000 ] - [ -0.0000201200000000, 0.0000912300000000, -0.0003545700000000 ] - [ 0.0000000000000000, 0.0002204600000000, 0.0007659200000000 ] - [ 0.0000000000000000, 0.0021929100000000, 0.0008727500000000 ] - [ 0.0000000000000000, 0.0006601900000000, -0.0035490200000000 ] - [ 0.0000000000000000, 0.0007085500000000, -0.0007536300000000 ] - [ 0.0012205500000000, 0.0009357700000000, -0.0022383700000000 ] - [ -0.0206130400000000, 0.0267845100000000, -0.0100063500000000 ] - [ -0.0042609500000000, 0.0065204900000000, 0.0020746000000000 ] - [ 0.0206130400000000, 0.0267845100000000, -0.0100063500000000 ] - [ -0.0012205500000000, 0.0009357700000000, -0.0022383700000000 ] - [ -0.0025320400000000, 0.0009274500000000, 0.0043587600000000 ] - [ 0.0042609500000000, 0.0065204900000000, 0.0020746000000000 ] - [ 0.0000000000000000, 0.0104496700000000, 0.0287758600000000 ] - [ 0.0000000000000000, 0.0021134200000000, -0.0074479800000000 ] - [ 0.0000000000000000, -0.0004091600000000, -0.0006942100000000 ] - [ 0.0000000000000000, -0.0014995000000000, 0.0032316100000000 ] - [ 0.0004557000000000, -0.0012744300000000, -0.0002678700000000 ] - [ -0.0000491900000000, 0.0032970300000000, 0.0040089700000000 ] - [ -0.0007767300000000, -0.0075791600000000, 0.0034657300000000 ] - [ -0.0002569000000000, -0.0002520100000000, -0.0000822500000000 ] - [ 0.0000491900000000, 0.0032970300000000, 0.0040089700000000 ] - [ -0.0004557000000000, -0.0012744300000000, -0.0002678700000000 ] - [ 0.0002569000000000, -0.0002520100000000, -0.0000822500000000 ] - [ 0.0007767300000000, -0.0075791600000000, 0.0034657300000000 ] - [ 0.0000000000000000, -0.5411791700000000, -0.2262324500000000 ] - [ 0.0000000000000000, -0.0028050300000000, -0.0024706500000000 ] - [ 0.0000000000000000, -0.0060908000000000, 0.0033196300000000 ] - [ 0.0000000000000000, 0.0463941100000000, -0.0024137700000000 ] - [ 0.0025320400000000, 0.0009274500000000, 0.0043587600000000 ] - [ -0.0004534200000000, 0.0016233100000000, -0.0012295100000000 ] - [ -0.0000892600000000, 0.0005188400000000, 0.0003669800000000 ] - [ 0.0000892600000000, 0.0005188400000000, 0.0003669800000000 ] - [ 0.0004534200000000, 0.0016233100000000, -0.0012295100000000 ] - [ 0.0001292500000000, -0.0005701900000000, 0.0022230300000000 ] - [ 0.0003940500000000, 0.0019633400000000, 0.0006104200000000 ] - [ -0.0004131900000000, -0.0034445200000000, -0.0086878400000000 ] - [ 0.0004131900000000, -0.0034445200000000, -0.0086878400000000 ] - [ 0.0000000000000000, 0.0009262900000000, 0.0004648000000000 ] - [ 0.0000000000000000, -0.0000754400000000, 0.0008328100000000 ] - [ 0.0000000000000000, -0.0003087800000000, 0.0004449700000000 ] - [ 0.0000000000000000, -0.0019859100000000, -0.0015490300000000 ] - [ 0.0001338200000000, -0.0010961500000000, -0.0010328100000000 ] - [ 0.0002973300000000, -0.0001185500000000, 0.0007549200000000 ] - [ -0.0004122800000000, 0.0001304000000000, 0.0009674900000000 ] - [ -0.0002973300000000, -0.0001185500000000, 0.0007549200000000 ] - [ -0.0001338200000000, -0.0010961500000000, -0.0010328100000000 ] - [ -0.0009813700000000, 0.0016332800000000, 0.0012519200000000 ] - [ 0.0004122800000000, 0.0001304000000000, 0.0009674900000000 ] - [ 0.0000000000000000, 0.0009472900000000, 0.0016208700000000 ] - [ 0.0000000000000000, -0.0004390800000000, 0.0003756300000000 ] - [ 0.0000000000000000, 0.0024037600000000, -0.0015252300000000 ] - [ 0.0000000000000000, 0.0007065800000000, 0.0010715900000000 ] - [ -0.0002690400000000, 0.0055291800000000, 0.0008511900000000 ] - [ 0.0004832600000000, 0.0024570900000000, 0.0016152400000000 ] - [ -0.0001696300000000, 0.0012015300000000, 0.0000637700000000 ] - [ -0.0005127700000000, 0.0083957600000000, -0.0051005300000000 ] - [ -0.0004832600000000, 0.0024570900000000, 0.0016152400000000 ] - [ 0.0002690400000000, 0.0055291800000000, 0.0008511900000000 ] - [ 0.0005127700000000, 0.0083957600000000, -0.0051005300000000 ] - [ 0.0001696300000000, 0.0012015300000000, 0.0000637700000000 ] - [ 0.0000000000000000, 0.0009936900000000, 0.0007418500000000 ] - [ 0.0000000000000000, 0.0002888700000000, -0.0003015800000000 ] - [ 0.0000000000000000, 0.0023576300000000, -0.0007524800000000 ] - [ 0.0000000000000000, 0.0003095000000000, 0.0002439600000000 ] - [ 0.0009813700000000, 0.0016332800000000, 0.0012519200000000 ] - [ 0.0054883700000000, 0.0050219700000000, -0.0128208100000000 ] - [ -0.0006799300000000, 0.0011648300000000, -0.0004682400000000 ] - [ 0.0006799300000000, 0.0011648300000000, -0.0004682400000000 ] - [ -0.0054883700000000, 0.0050219700000000, -0.0128208100000000 ] - [ 0.0000000000000000, 0.1910303600000000, 0.1193537200000000 ] - [ 0.0000000000000000, 0.0059091000000000, -0.0006416800000000 ] - [ 0.0000000000000000, 0.0061314200000000, -0.0179586400000000 ] - [ 0.0000000000000000, -0.0210271000000000, 0.0083427100000000 ] - [ 0.0000000000000000, 0.2400628300000000, 0.0525098200000000 ] - [ 0.0000000000000000, 0.0004071800000000, 0.0079745300000000 ] - [ -0.0007014600000000, -0.0018402700000000, 0.0018966800000000 ] - [ 0.0082207100000000, -0.0068550300000000, 0.0191208800000000 ] - [ 0.0020283000000000, -0.0073149800000000, -0.0033601300000000 ] - [ -0.0008331000000000, -0.0019358000000000, -0.0034096500000000 ] - [ -0.0082207100000000, -0.0068550300000000, 0.0191208800000000 ] - [ 0.0007014600000000, -0.0018402700000000, 0.0018966800000000 ] - [ 0.0008331000000000, -0.0019358000000000, -0.0034096500000000 ] - [ -0.0020283000000000, -0.0073149800000000, -0.0033601300000000 ] - [ -0.0005181800000000, -0.0024565100000000, -0.0008263700000000 ] - [ -0.0005950100000000, -0.0083858700000000, 0.0021159000000000 ] - [ 0.0005950100000000, -0.0083858700000000, 0.0021159000000000 ] - [ 0.0005181800000000, -0.0024565100000000, -0.0008263700000000 ] - [ 0.0000000000000000, -0.0009865000000000, -0.0003551500000000 ] - [ 0.0000000000000000, -0.0021523100000000, 0.0014064800000000 ] - [ 0.0000000000000000, -0.0032674900000000, -0.0014794900000000 ] - [ 0.0000000000000000, -0.0002755700000000, -0.0014439600000000 ] - [ 0.0000000000000000, -0.0008651900000000, -0.0022705400000000 ] - [ 0.0000000000000000, 0.0002861000000000, 0.0007123000000000 ] - [ -0.0001992900000000, 0.0086548800000000, 0.0052125800000000 ] - [ -0.0003029200000000, 0.0005511900000000, -0.0007658000000000 ] - [ 0.0002775300000000, 0.0011024800000000, -0.0022381700000000 ] - [ -0.0001522500000000, -0.0040637800000000, -0.0018540400000000 ] - [ 0.0003029200000000, 0.0005511900000000, -0.0007658000000000 ] - [ 0.0001992900000000, 0.0086548800000000, 0.0052125800000000 ] - [ 0.0001522500000000, -0.0040637800000000, -0.0018540400000000 ] - [ -0.0002775300000000, 0.0011024800000000, -0.0022381700000000 ]- atom: 32 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000097800000000, 0.0010564900000000, -0.0000859000000000 ] - [ 0.0154735200000000, -0.0037884000000000, -0.0230924000000000 ] - [ -0.0154735200000000, -0.0037884000000000, -0.0230924000000000 ] - [ 0.0000097800000000, 0.0010564900000000, -0.0000859000000000 ] - [ 0.0003958900000000, -0.0019781300000000, -0.0005935100000000 ] - [ 0.0001298600000000, 0.0005715100000000, -0.0022294400000000 ] - [ -0.0000205500000000, -0.0000936300000000, 0.0003512300000000 ] - [ 0.0000205500000000, -0.0000936300000000, 0.0003512300000000 ] - [ 0.0000000000000000, -0.0006035800000000, -0.0013937100000000 ] - [ 0.0000000000000000, -0.0018160200000000, -0.0002425700000000 ] - [ 0.0000000000000000, -0.0010324800000000, 0.0041956900000000 ] - [ 0.0000000000000000, -0.0003332700000000, 0.0001272000000000 ] - [ -0.0008947500000000, -0.0007716600000000, 0.0015467300000000 ] - [ 0.0212329000000000, -0.0273094300000000, 0.0107489600000000 ] - [ 0.0039109400000000, -0.0063284300000000, -0.0013764300000000 ] - [ -0.0212329000000000, -0.0273094300000000, 0.0107489600000000 ] - [ 0.0008947500000000, -0.0007716600000000, 0.0015467300000000 ] - [ 0.0028655000000000, -0.0010954200000000, -0.0050628700000000 ] - [ -0.0039109400000000, -0.0063284300000000, -0.0013764300000000 ] - [ 0.0000000000000000, -0.0097009600000000, -0.0290415000000000 ] - [ 0.0000000000000000, -0.0029479500000000, 0.0074250400000000 ] - [ 0.0000000000000000, 0.0004084800000000, -0.0009260000000000 ] - [ 0.0000000000000000, 0.0015009600000000, -0.0016253400000000 ] - [ 0.0002416300000000, 0.0003285200000000, -0.0006315300000000 ] - [ 0.0007466000000000, -0.0023743900000000, -0.0031298200000000 ] - [ 0.0000801500000000, 0.0066545100000000, -0.0025776800000000 ] - [ -0.0004407300000000, 0.0011977700000000, -0.0008184400000000 ] - [ -0.0007466000000000, -0.0023743900000000, -0.0031298200000000 ] - [ -0.0002416300000000, 0.0003285200000000, -0.0006315300000000 ] - [ 0.0004407300000000, 0.0011977700000000, -0.0008184400000000 ] - [ -0.0000801500000000, 0.0066545100000000, -0.0025776800000000 ] - [ 0.0000000000000000, 0.5486798500000000, 0.2232598100000000 ] - [ 0.0000000000000000, 0.0028023700000000, 0.0023884200000000 ] - [ 0.0000000000000000, 0.0061032300000000, -0.0034019800000000 ] - [ 0.0000000000000000, -0.0457101400000000, 0.0025457200000000 ] - [ -0.0028655000000000, -0.0010954200000000, -0.0050628700000000 ] - [ 0.0008660900000000, -0.0016271200000000, 0.0016640100000000 ] - [ 0.0004986100000000, -0.0005200200000000, -0.0007938300000000 ] - [ -0.0004986100000000, -0.0005200200000000, -0.0007938300000000 ] - [ -0.0008660900000000, -0.0016271200000000, 0.0016640100000000 ] - [ -0.0001298600000000, 0.0005715100000000, -0.0022294400000000 ] - [ -0.0003958900000000, -0.0019781300000000, -0.0005935100000000 ] - [ 0.0004191100000000, 0.0034697700000000, 0.0087258400000000 ] - [ -0.0004191100000000, 0.0034697700000000, 0.0087258400000000 ] - [ 0.0000000000000000, -0.0013185700000000, -0.0010887200000000 ] - [ 0.0000000000000000, 0.0004582400000000, -0.0002105400000000 ] - [ 0.0000000000000000, -0.0000702300000000, 0.0001792700000000 ] - [ 0.0000000000000000, 0.0023728100000000, 0.0009256500000000 ] - [ 0.0001930300000000, 0.0012694000000000, 0.0003446900000000 ] - [ 0.0000263800000000, -0.0000487200000000, -0.0000696400000000 ] - [ 0.0000885900000000, 0.0000364000000000, -0.0002803900000000 ] - [ -0.0000263800000000, -0.0000487200000000, -0.0000696400000000 ] - [ -0.0001930300000000, 0.0012694000000000, 0.0003446900000000 ] - [ 0.0013096900000000, -0.0018104400000000, -0.0019440900000000 ] - [ -0.0000885900000000, 0.0000364000000000, -0.0002803900000000 ] - [ 0.0000000000000000, -0.0001116100000000, -0.0016275000000000 ] - [ 0.0000000000000000, -0.0003988200000000, -0.0003765900000000 ] - [ 0.0000000000000000, -0.0024097900000000, -0.0000894000000000 ] - [ 0.0000000000000000, -0.0007078000000000, 0.0005469600000000 ] - [ 0.0009687700000000, -0.0064849000000000, -0.0017460200000000 ] - [ 0.0002144900000000, -0.0015122100000000, -0.0007206500000000 ] - [ -0.0005283400000000, -0.0021519400000000, 0.0008341500000000 ] - [ -0.0001861400000000, -0.0074741200000000, 0.0042204100000000 ] - [ -0.0002144900000000, -0.0015122100000000, -0.0007206500000000 ] - [ -0.0009687700000000, -0.0064849000000000, -0.0017460200000000 ] - [ 0.0001861400000000, -0.0074741200000000, 0.0042204100000000 ] - [ 0.0005283400000000, -0.0021519400000000, 0.0008341500000000 ] - [ 0.0000000000000000, -0.0010026500000000, -0.0006619700000000 ] - [ 0.0000000000000000, -0.0002784900000000, 0.0002236500000000 ] - [ 0.0000000000000000, -0.0023736200000000, 0.0006757900000000 ] - [ 0.0000000000000000, -0.0003031500000000, -0.0001650800000000 ] - [ -0.0013096900000000, -0.0018104400000000, -0.0019440900000000 ] - [ -0.0067520600000000, -0.0050376700000000, 0.0129440700000000 ] - [ -0.0005439600000000, -0.0011668500000000, 0.0004310800000000 ] - [ 0.0005439600000000, -0.0011668500000000, 0.0004310800000000 ] - [ 0.0067520600000000, -0.0050376700000000, 0.0129440700000000 ] - [ 0.0000000000000000, -0.1820591600000000, -0.1099784100000000 ] - [ 0.0000000000000000, -0.0059094900000000, -0.0006564900000000 ] - [ 0.0000000000000000, -0.0062212000000000, 0.0192940300000000 ] - [ 0.0000000000000000, 0.0210459400000000, -0.0096168300000000 ] - [ 0.0000000000000000, -0.2561305700000000, -0.0587507200000000 ] - [ 0.0000000000000000, -0.0003401400000000, -0.0066631200000000 ] - [ 0.0001759000000000, 0.0018947400000000, -0.0009295700000000 ] - [ -0.0087769900000000, 0.0068024000000000, -0.0201757400000000 ] - [ -0.0014945600000000, 0.0073772900000000, 0.0023707800000000 ] - [ 0.0013602300000000, 0.0018828000000000, 0.0043823200000000 ] - [ 0.0087769900000000, 0.0068024000000000, -0.0201757400000000 ] - [ -0.0001759000000000, 0.0018947400000000, -0.0009295700000000 ] - [ -0.0013602300000000, 0.0018828000000000, 0.0043823200000000 ] - [ 0.0014945600000000, 0.0073772900000000, 0.0023707800000000 ] - [ -0.0007070800000000, 0.0024584700000000, 0.0008655000000000 ] - [ -0.0006306000000000, 0.0083998800000000, -0.0021661100000000 ] - [ 0.0006306000000000, 0.0083998800000000, -0.0021661100000000 ] - [ 0.0007070800000000, 0.0024584700000000, 0.0008655000000000 ] - [ 0.0000000000000000, 0.0009874900000000, 0.0016511800000000 ] - [ 0.0000000000000000, 0.0021547900000000, -0.0027130400000000 ] - [ 0.0000000000000000, 0.0032233100000000, 0.0027811600000000 ] - [ 0.0000000000000000, 0.0003285100000000, 0.0001514100000000 ] - [ 0.0000000000000000, 0.0008106300000000, 0.0009782500000000 ] - [ 0.0000000000000000, -0.0002413800000000, 0.0005855100000000 ] - [ -0.0003316400000000, -0.0086435500000000, -0.0042543000000000 ] - [ -0.0002225300000000, -0.0006027200000000, -0.0001949800000000 ] - [ 0.0002478300000000, -0.0010540500000000, 0.0012786400000000 ] - [ 0.0006777200000000, 0.0040461000000000, 0.0028123100000000 ] - [ 0.0002225300000000, -0.0006027200000000, -0.0001949800000000 ] - [ 0.0003316400000000, -0.0086435500000000, -0.0042543000000000 ] - [ -0.0006777200000000, 0.0040461000000000, 0.0028123100000000 ] - [ -0.0002478300000000, -0.0010540500000000, 0.0012786400000000 ]- atom: 32 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010719400000000, -0.0007184300000000, 0.0017220500000000 ] - [ -0.0139464300000000, 0.0127316500000000, 0.0160036600000000 ] - [ 0.0139464300000000, 0.0127316500000000, 0.0160036600000000 ] - [ -0.0010719400000000, -0.0007184300000000, 0.0017220500000000 ] - [ -0.0002924700000000, 0.0016088800000000, -0.0011917700000000 ] - [ -0.0000909800000000, -0.0003995400000000, 0.0022831100000000 ] - [ 0.0000440500000000, 0.0000955300000000, 0.0005355300000000 ] - [ -0.0000440500000000, 0.0000955300000000, 0.0005355300000000 ] - [ 0.0000000000000000, 0.0003190600000000, 0.0005481700000000 ] - [ 0.0000000000000000, 0.0007949400000000, -0.0002848700000000 ] - [ 0.0000000000000000, -0.0001770000000000, -0.0013502100000000 ] - [ 0.0000000000000000, 0.0002797700000000, -0.0003080400000000 ] - [ 0.0001907400000000, -0.0001306100000000, -0.0007280100000000 ] - [ -0.0030572300000000, 0.0021667600000000, -0.0095054300000000 ] - [ 0.0000456500000000, 0.0006137900000000, -0.0006537000000000 ] - [ 0.0030572300000000, 0.0021667600000000, -0.0095054300000000 ] - [ -0.0001907400000000, -0.0001306100000000, -0.0007280100000000 ] - [ -0.0026430700000000, 0.0015103500000000, 0.0037552800000000 ] - [ -0.0000456500000000, 0.0006137900000000, -0.0006537000000000 ] - [ 0.0000000000000000, 0.0202793500000000, 0.0227870200000000 ] - [ 0.0000000000000000, -0.0004354900000000, -0.0033419200000000 ] - [ 0.0000000000000000, -0.0002280500000000, -0.0002646100000000 ] - [ 0.0000000000000000, -0.0004819400000000, 0.0024259900000000 ] - [ 0.0003832500000000, -0.0004843900000000, 0.0002771500000000 ] - [ 0.0002535200000000, 0.0039790500000000, 0.0036518900000000 ] - [ -0.0003355800000000, -0.0040788100000000, 0.0028231600000000 ] - [ -0.0002735800000000, -0.0003358200000000, 0.0003312400000000 ] - [ -0.0002535200000000, 0.0039790500000000, 0.0036518900000000 ] - [ -0.0003832500000000, -0.0004843900000000, 0.0002771500000000 ] - [ 0.0002735800000000, -0.0003358200000000, 0.0003312400000000 ] - [ 0.0003355800000000, -0.0040788100000000, 0.0028231600000000 ] - [ 0.0000000000000000, -0.2272503000000000, -0.1751211000000000 ] - [ 0.0000000000000000, -0.0024237600000000, -0.0004277600000000 ] - [ 0.0000000000000000, -0.0033673500000000, 0.0037841600000000 ] - [ 0.0000000000000000, 0.0024419800000000, -0.0074409300000000 ] - [ 0.0026430700000000, 0.0015103500000000, 0.0037552800000000 ] - [ 0.0000437700000000, 0.0002735400000000, -0.0002233300000000 ] - [ -0.0002790800000000, 0.0002814600000000, 0.0007440200000000 ] - [ 0.0002790800000000, 0.0002814600000000, 0.0007440200000000 ] - [ -0.0000437700000000, 0.0002735400000000, -0.0002233300000000 ] - [ 0.0000909800000000, -0.0003995400000000, 0.0022831100000000 ] - [ 0.0002924700000000, 0.0016088800000000, -0.0011917700000000 ] - [ -0.0006658600000000, -0.0022515600000000, -0.0029481300000000 ] - [ 0.0006658600000000, -0.0022515600000000, -0.0029481300000000 ] - [ 0.0000000000000000, 0.0009531800000000, 0.0000249200000000 ] - [ 0.0000000000000000, 0.0001599200000000, 0.0010818400000000 ] - [ 0.0000000000000000, -0.0003646600000000, 0.0007584400000000 ] - [ 0.0000000000000000, -0.0011288600000000, -0.0000536100000000 ] - [ -0.0005699500000000, -0.0011295000000000, 0.0005947600000000 ] - [ 0.0005783900000000, -0.0003874200000000, 0.0012692800000000 ] - [ -0.0007431600000000, 0.0004488600000000, 0.0016223500000000 ] - [ -0.0005783900000000, -0.0003874200000000, 0.0012692800000000 ] - [ 0.0005699500000000, -0.0011295000000000, 0.0005947600000000 ] - [ -0.0006781200000000, 0.0012474500000000, 0.0008474400000000 ] - [ 0.0007431600000000, 0.0004488600000000, 0.0016223500000000 ] - [ 0.0000000000000000, 0.0006635800000000, 0.0022682300000000 ] - [ 0.0000000000000000, -0.0005418800000000, 0.0023219000000000 ] - [ 0.0000000000000000, 0.0004156200000000, -0.0011320800000000 ] - [ 0.0000000000000000, 0.0004176500000000, 0.0012044300000000 ] - [ 0.0001980000000000, 0.0007348000000000, -0.0007009800000000 ] - [ 0.0004198400000000, 0.0021224300000000, 0.0014297100000000 ] - [ -0.0002600300000000, 0.0001179000000000, 0.0004945900000000 ] - [ -0.0002746600000000, 0.0018104200000000, -0.0018770600000000 ] - [ -0.0004198400000000, 0.0021224300000000, 0.0014297100000000 ] - [ -0.0001980000000000, 0.0007348000000000, -0.0007009800000000 ] - [ 0.0002746600000000, 0.0018104200000000, -0.0018770600000000 ] - [ 0.0002600300000000, 0.0001179000000000, 0.0004945900000000 ] - [ 0.0000000000000000, 0.0006987800000000, 0.0009636600000000 ] - [ 0.0000000000000000, -0.0002605500000000, 0.0002353700000000 ] - [ 0.0000000000000000, 0.0007142200000000, 0.0001163200000000 ] - [ 0.0000000000000000, -0.0002010000000000, 0.0008522600000000 ] - [ 0.0006781200000000, 0.0012474500000000, 0.0008474400000000 ] - [ 0.0046515600000000, 0.0019515600000000, -0.0107044700000000 ] - [ -0.0009511800000000, 0.0006310000000000, -0.0019252900000000 ] - [ 0.0009511800000000, 0.0006310000000000, -0.0019252900000000 ] - [ -0.0046515600000000, 0.0019515600000000, -0.0107044700000000 ] - [ 0.0000000000000000, 0.1181758400000000, 0.1156095600000000 ] - [ 0.0000000000000000, 0.0042816500000000, -0.0038000200000000 ] - [ 0.0000000000000000, 0.0015998500000000, -0.0156149300000000 ] - [ 0.0000000000000000, -0.0024292600000000, 0.0034886100000000 ] - [ 0.0000000000000000, 0.0533679200000000, 0.0452409100000000 ] - [ 0.0000000000000000, 0.0022373200000000, 0.0032824000000000 ] - [ -0.0002636700000000, -0.0004036800000000, 0.0003198400000000 ] - [ 0.0009914100000000, 0.0002063500000000, 0.0054982100000000 ] - [ 0.0002169100000000, -0.0019750400000000, 0.0013585500000000 ] - [ -0.0009367300000000, -0.0020515600000000, -0.0030147900000000 ] - [ -0.0009914100000000, 0.0002063500000000, 0.0054982100000000 ] - [ 0.0002636700000000, -0.0004036800000000, 0.0003198400000000 ] - [ 0.0009367300000000, -0.0020515600000000, -0.0030147900000000 ] - [ -0.0002169100000000, -0.0019750400000000, 0.0013585500000000 ] - [ -0.0004685900000000, -0.0014594900000000, -0.0011907200000000 ] - [ -0.0006570300000000, -0.0014865000000000, 0.0009438300000000 ] - [ 0.0006570300000000, -0.0014865000000000, 0.0009438300000000 ] - [ 0.0004685900000000, -0.0014594900000000, -0.0011907200000000 ] - [ 0.0000000000000000, -0.0004026700000000, -0.0010964300000000 ] - [ 0.0000000000000000, -0.0003488900000000, -0.0002771400000000 ] - [ 0.0000000000000000, -0.0015978400000000, -0.0019213900000000 ] - [ 0.0000000000000000, -0.0001996500000000, -0.0034011500000000 ] - [ 0.0000000000000000, -0.0003305000000000, -0.0031739400000000 ] - [ 0.0000000000000000, 0.0011385700000000, -0.0018222800000000 ] - [ 0.0004662500000000, 0.0049200300000000, 0.0001123700000000 ] - [ -0.0003848900000000, 0.0006768400000000, -0.0017882800000000 ] - [ 0.0004029100000000, 0.0002298900000000, -0.0029512400000000 ] - [ 0.0000221400000000, -0.0044509500000000, -0.0002957300000000 ] - [ 0.0003848900000000, 0.0006768400000000, -0.0017882800000000 ] - [ -0.0004662500000000, 0.0049200300000000, 0.0001123700000000 ] - [ -0.0000221400000000, -0.0044509500000000, -0.0002957300000000 ] - [ -0.0004029100000000, 0.0002298900000000, -0.0029512400000000 ]- atom: 32 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006710300000000, 0.0007183400000000, -0.0013003900000000 ] - [ 0.0141111500000000, -0.0124910200000000, -0.0162276800000000 ] - [ -0.0141111500000000, -0.0124910200000000, -0.0162276800000000 ] - [ 0.0006710300000000, 0.0007183400000000, -0.0013003900000000 ] - [ 0.0002907100000000, -0.0015960800000000, 0.0011811600000000 ] - [ 0.0000905400000000, 0.0003980200000000, -0.0022802900000000 ] - [ -0.0000436700000000, -0.0000942300000000, -0.0005324200000000 ] - [ 0.0000436700000000, -0.0000942300000000, -0.0005324200000000 ] - [ 0.0000000000000000, -0.0007004400000000, -0.0011647600000000 ] - [ 0.0000000000000000, -0.0004073200000000, 0.0009028700000000 ] - [ 0.0000000000000000, -0.0001962400000000, 0.0019522400000000 ] - [ 0.0000000000000000, 0.0000960600000000, -0.0003105100000000 ] - [ 0.0001378100000000, 0.0003010400000000, 0.0000423000000000 ] - [ 0.0033038300000000, -0.0022147400000000, 0.0101687600000000 ] - [ -0.0003671500000000, -0.0004474100000000, 0.0013396900000000 ] - [ -0.0033038300000000, -0.0022147400000000, 0.0101687600000000 ] - [ -0.0001378100000000, 0.0003010400000000, 0.0000423000000000 ] - [ 0.0029762300000000, -0.0016820500000000, -0.0044438000000000 ] - [ 0.0003671500000000, -0.0004474100000000, 0.0013396900000000 ] - [ 0.0000000000000000, -0.0197401200000000, -0.0229955500000000 ] - [ 0.0000000000000000, -0.0004014500000000, 0.0033494200000000 ] - [ 0.0000000000000000, 0.0002275100000000, -0.0013483300000000 ] - [ 0.0000000000000000, 0.0004737800000000, -0.0007963500000000 ] - [ 0.0003150200000000, -0.0004639100000000, -0.0011806600000000 ] - [ 0.0004454800000000, -0.0030089200000000, -0.0027251000000000 ] - [ -0.0003631100000000, 0.0031013300000000, -0.0019037800000000 ] - [ -0.0004246000000000, 0.0012830400000000, -0.0012356800000000 ] - [ -0.0004454800000000, -0.0030089200000000, -0.0027251000000000 ] - [ -0.0003150200000000, -0.0004639100000000, -0.0011806600000000 ] - [ 0.0004246000000000, 0.0012830400000000, -0.0012356800000000 ] - [ 0.0003631100000000, 0.0031013300000000, -0.0019037800000000 ] - [ 0.0000000000000000, 0.2220440900000000, 0.1724084900000000 ] - [ 0.0000000000000000, 0.0024330400000000, 0.0003517600000000 ] - [ 0.0000000000000000, 0.0033555400000000, -0.0038597000000000 ] - [ 0.0000000000000000, -0.0025185800000000, 0.0074715900000000 ] - [ -0.0029762300000000, -0.0016820500000000, -0.0044438000000000 ] - [ 0.0003534400000000, -0.0002689900000000, 0.0006348500000000 ] - [ 0.0006799700000000, -0.0002810900000000, -0.0011630800000000 ] - [ -0.0006799700000000, -0.0002810900000000, -0.0011630800000000 ] - [ -0.0003534400000000, -0.0002689900000000, 0.0006348500000000 ] - [ -0.0000905400000000, 0.0003980200000000, -0.0022802900000000 ] - [ -0.0002907100000000, -0.0015960800000000, 0.0011811600000000 ] - [ 0.0006598000000000, 0.0022309800000000, 0.0029082000000000 ] - [ -0.0006598000000000, 0.0022309800000000, 0.0029082000000000 ] - [ 0.0000000000000000, -0.0013272900000000, -0.0006445400000000 ] - [ 0.0000000000000000, 0.0002204400000000, -0.0004623100000000 ] - [ 0.0000000000000000, -0.0000105200000000, -0.0001372600000000 ] - [ 0.0000000000000000, 0.0014934800000000, -0.0005700100000000 ] - [ 0.0008969500000000, 0.0012921700000000, -0.0012843300000000 ] - [ -0.0002497400000000, 0.0002182400000000, -0.0005804900000000 ] - [ 0.0004146000000000, -0.0002790900000000, -0.0009328900000000 ] - [ 0.0002497400000000, 0.0002182400000000, -0.0005804900000000 ] - [ -0.0008969500000000, 0.0012921700000000, -0.0012843300000000 ] - [ 0.0010029300000000, -0.0014101200000000, -0.0015319500000000 ] - [ -0.0004146000000000, -0.0002790900000000, -0.0009328900000000 ] - [ 0.0000000000000000, 0.0001751500000000, -0.0022667100000000 ] - [ 0.0000000000000000, -0.0002959800000000, -0.0023205600000000 ] - [ 0.0000000000000000, -0.0004088400000000, -0.0004882100000000 ] - [ 0.0000000000000000, -0.0004171100000000, 0.0004123200000000 ] - [ 0.0004981500000000, -0.0016690600000000, -0.0002028900000000 ] - [ 0.0002785700000000, -0.0011750000000000, -0.0005227500000000 ] - [ -0.0004380900000000, -0.0010649600000000, 0.0004129900000000 ] - [ -0.0004233800000000, -0.0008336400000000, 0.0009517200000000 ] - [ -0.0002785700000000, -0.0011750000000000, -0.0005227500000000 ] - [ -0.0004981500000000, -0.0016690600000000, -0.0002028900000000 ] - [ 0.0004233800000000, -0.0008336400000000, 0.0009517200000000 ] - [ 0.0004380900000000, -0.0010649600000000, 0.0004129900000000 ] - [ 0.0000000000000000, -0.0007029100000000, -0.0008846300000000 ] - [ 0.0000000000000000, 0.0002630100000000, -0.0003165600000000 ] - [ 0.0000000000000000, -0.0007114500000000, -0.0001965900000000 ] - [ 0.0000000000000000, 0.0002071300000000, -0.0007750200000000 ] - [ -0.0010029300000000, -0.0014101200000000, -0.0015319500000000 ] - [ -0.0058499500000000, -0.0019335100000000, 0.0106666500000000 ] - [ -0.0002707500000000, -0.0006306000000000, 0.0018962900000000 ] - [ 0.0002707500000000, -0.0006306000000000, 0.0018962900000000 ] - [ 0.0058499500000000, -0.0019335100000000, 0.0106666500000000 ] - [ 0.0000000000000000, -0.1130656900000000, -0.1123764200000000 ] - [ 0.0000000000000000, -0.0042836800000000, 0.0025196600000000 ] - [ 0.0000000000000000, -0.0016406100000000, 0.0169073200000000 ] - [ 0.0000000000000000, 0.0024998900000000, -0.0048038000000000 ] - [ 0.0000000000000000, -0.0536654200000000, -0.0458888900000000 ] - [ 0.0000000000000000, -0.0021953400000000, -0.0019867500000000 ] - [ -0.0002634500000000, 0.0004499800000000, 0.0006430900000000 ] - [ -0.0014761000000000, -0.0002799400000000, -0.0063593400000000 ] - [ 0.0003063600000000, 0.0020051900000000, -0.0023081100000000 ] - [ 0.0014644200000000, 0.0020045900000000, 0.0039765800000000 ] - [ 0.0014761000000000, -0.0002799400000000, -0.0063593400000000 ] - [ 0.0002634500000000, 0.0004499800000000, 0.0006430900000000 ] - [ -0.0014644200000000, 0.0020045900000000, 0.0039765800000000 ] - [ -0.0003063600000000, 0.0020051900000000, -0.0023081100000000 ] - [ -0.0007543700000000, 0.0014586400000000, 0.0012169100000000 ] - [ -0.0005657600000000, 0.0014612200000000, -0.0009569700000000 ] - [ 0.0005657600000000, 0.0014612200000000, -0.0009569700000000 ] - [ 0.0007543700000000, 0.0014586400000000, 0.0012169100000000 ] - [ 0.0000000000000000, 0.0004021400000000, 0.0023796000000000 ] - [ 0.0000000000000000, 0.0003445000000000, -0.0009906300000000 ] - [ 0.0000000000000000, 0.0015373600000000, 0.0032184300000000 ] - [ 0.0000000000000000, 0.0002470300000000, 0.0021037200000000 ] - [ 0.0000000000000000, 0.0002806700000000, 0.0018719200000000 ] - [ 0.0000000000000000, -0.0010861600000000, 0.0031241100000000 ] - [ -0.0009871500000000, -0.0048301000000000, 0.0008697600000000 ] - [ -0.0001424400000000, -0.0007265000000000, 0.0008215600000000 ] - [ 0.0001239800000000, -0.0001792200000000, 0.0019852900000000 ] - [ 0.0005039100000000, 0.0043745600000000, 0.0012620800000000 ] - [ 0.0001424400000000, -0.0007265000000000, 0.0008215600000000 ] - [ 0.0009871500000000, -0.0048301000000000, 0.0008697600000000 ] - [ -0.0005039100000000, 0.0043745600000000, 0.0012620800000000 ] - [ -0.0001239800000000, -0.0001792200000000, 0.0019852900000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003640800000000, 0.0000000000000000, 0.0004967800000000 ] - [ 0.0896397200000000, 0.0000000000000000, -0.1041629500000000 ] - [ -0.0302231000000000, 0.0000000000000000, -0.0121909600000000 ] - [ -0.0003861700000000, 0.0000000000000000, 0.0005135200000000 ] - [ 0.0011441800000000, -0.0033994300000000, 0.0022035600000000 ] - [ -0.0000132300000000, -0.0000501600000000, 0.0002480700000000 ] - [ 0.0000105900000000, 0.0000618300000000, 0.0002649600000000 ] - [ -0.0000132300000000, 0.0000501600000000, 0.0002480700000000 ] - [ 0.0000138600000000, -0.0001619100000000, -0.0002337600000000 ] - [ 0.0013160700000000, 0.0011341600000000, -0.0000865100000000 ] - [ 0.0013160700000000, -0.0011341600000000, -0.0000865100000000 ] - [ 0.0000138600000000, 0.0001619100000000, -0.0002337600000000 ] - [ -0.0000731100000000, -0.0000748500000000, -0.0000458200000000 ] - [ -0.0018234800000000, 0.0012641500000000, -0.0011469000000000 ] - [ 0.0007448600000000, -0.0013562900000000, 0.0002180400000000 ] - [ 0.0007448600000000, 0.0013562900000000, 0.0002180400000000 ] - [ 0.0000527800000000, -0.0000737700000000, -0.0000299900000000 ] - [ -0.0000731100000000, 0.0000748500000000, -0.0000458200000000 ] - [ -0.0018234800000000, -0.0012641500000000, -0.0011469000000000 ] - [ -0.0001082000000000, 0.0012333200000000, 0.0011601600000000 ] - [ -0.0001082000000000, -0.0012333200000000, 0.0011601600000000 ] - [ 0.0000290900000000, 0.0000000000000000, -0.0007018200000000 ] - [ 0.2231968200000000, 0.0000000000000000, 0.0589932500000000 ] - [ 0.0003587500000000, -0.0004155400000000, -0.0003259000000000 ] - [ 0.0380793200000000, 0.0381816600000000, 0.0267174800000000 ] - [ -0.0167528000000000, -0.0143963100000000, 0.0074709900000000 ] - [ -0.0003600300000000, 0.0004240800000000, -0.0002768700000000 ] - [ -0.0167528000000000, 0.0143963100000000, 0.0074709900000000 ] - [ -0.0003600300000000, -0.0004240800000000, -0.0002768700000000 ] - [ 0.0003587500000000, 0.0004155400000000, -0.0003259000000000 ] - [ 0.0380793200000000, -0.0381816600000000, 0.0267174800000000 ] - [ -0.0059317300000000, 0.0060986900000000, 0.0052794400000000 ] - [ -0.0000352700000000, 0.0000701300000000, 0.0002982400000000 ] - [ -0.0000352700000000, -0.0000701300000000, 0.0002982400000000 ] - [ -0.0059317300000000, -0.0060986900000000, 0.0052794400000000 ] - [ 0.0000527800000000, 0.0000737700000000, -0.0000299900000000 ] - [ 0.0003563800000000, 0.0000000000000000, 0.0003050100000000 ] - [ 0.0001225900000000, 0.0000000000000000, -0.0000498100000000 ] - [ -0.0001163100000000, 0.0000000000000000, -0.0000494500000000 ] - [ 0.0000281500000000, 0.0000000000000000, -0.0000593200000000 ] - [ 0.0000105900000000, -0.0000618300000000, 0.0002649600000000 ] - [ -0.0009733000000000, 0.0030550600000000, -0.0020442300000000 ] - [ 0.0011441800000000, 0.0033994300000000, 0.0022035600000000 ] - [ -0.0009733000000000, -0.0030550600000000, -0.0020442300000000 ] - [ -0.0049299000000000, 0.0010739100000000, -0.0004873800000000 ] - [ -0.0000390100000000, 0.0001914500000000, 0.0004101100000000 ] - [ -0.0000390100000000, -0.0001914500000000, 0.0004101100000000 ] - [ -0.0049299000000000, -0.0010739100000000, -0.0004873800000000 ] - [ 0.0022104500000000, 0.0043142200000000, -0.0031295000000000 ] - [ 0.0002848200000000, -0.0001381600000000, 0.0005179300000000 ] - [ -0.0002152600000000, 0.0000858400000000, 0.0005452900000000 ] - [ -0.0002152600000000, -0.0000858400000000, 0.0005452900000000 ] - [ 0.0012852900000000, -0.0024873200000000, 0.0013130400000000 ] - [ 0.0022104500000000, -0.0043142200000000, -0.0031295000000000 ] - [ 0.0002848200000000, 0.0001381600000000, 0.0005179300000000 ] - [ 0.0005062800000000, 0.0005391100000000, 0.0002693700000000 ] - [ 0.0005062800000000, -0.0005391100000000, 0.0002693700000000 ] - [ -0.0004659600000000, 0.0000000000000000, -0.0008553000000000 ] - [ -0.0000068000000000, 0.0000000000000000, 0.0008759800000000 ] - [ 0.0001640100000000, -0.0000061200000000, -0.0008675200000000 ] - [ 0.0003461700000000, 0.0005531000000000, 0.0005414700000000 ] - [ -0.0003447200000000, -0.0005582800000000, 0.0005454400000000 ] - [ -0.0001339100000000, 0.0010592200000000, -0.0004440300000000 ] - [ -0.0003447200000000, 0.0005582800000000, 0.0005454400000000 ] - [ -0.0001339100000000, -0.0010592200000000, -0.0004440300000000 ] - [ 0.0001640100000000, 0.0000061200000000, -0.0008675200000000 ] - [ 0.0003461700000000, -0.0005531000000000, 0.0005414700000000 ] - [ 0.0000207700000000, 0.0000917000000000, 0.0001831900000000 ] - [ 0.0006453200000000, -0.0000150300000000, 0.0000051600000000 ] - [ 0.0006453200000000, 0.0000150300000000, 0.0000051600000000 ] - [ 0.0000207700000000, -0.0000917000000000, 0.0001831900000000 ] - [ 0.0012852900000000, 0.0024873200000000, 0.0013130400000000 ] - [ -0.4626436000000000, 0.0000000000000000, 0.0072293800000000 ] - [ -0.0007184700000000, 0.0000000000000000, -0.0003587500000000 ] - [ 0.0006701800000000, 0.0000000000000000, -0.0004314100000000 ] - [ 0.0890931900000000, 0.0000000000000000, -0.0036556000000000 ] - [ 0.0471678100000000, 0.0000000000000000, -0.0230668500000000 ] - [ 0.0000471100000000, 0.0000000000000000, -0.0012735700000000 ] - [ 0.0000592300000000, -0.0002161100000000, -0.0004093200000000 ] - [ 0.0014642100000000, 0.0062596600000000, -0.0018630600000000 ] - [ 0.0014642100000000, -0.0062596600000000, -0.0018630600000000 ] - [ 0.0000592300000000, 0.0002161100000000, -0.0004093200000000 ] - [ -0.0001709100000000, 0.0001324200000000, 0.0001556500000000 ] - [ 0.0007151400000000, 0.0018130300000000, 0.0030309600000000 ] - [ -0.0031680000000000, 0.0008357500000000, -0.0012371100000000 ] - [ 0.0001430800000000, -0.0001445400000000, 0.0001471600000000 ] - [ -0.0031680000000000, -0.0008357500000000, -0.0012371100000000 ] - [ 0.0001430800000000, 0.0001445400000000, 0.0001471600000000 ] - [ -0.0001709100000000, -0.0001324200000000, 0.0001556500000000 ] - [ 0.0007151400000000, -0.0018130300000000, 0.0030309600000000 ] - [ -0.0005806000000000, 0.0000000000000000, -0.0001913000000000 ] - [ -0.0002072800000000, 0.0000000000000000, -0.0002027500000000 ] - [ 0.0010312200000000, 0.0000000000000000, 0.0005488500000000 ] - [ 0.0005926000000000, 0.0000000000000000, -0.0001989100000000 ] - [ -0.0000154500000000, 0.0000000000000000, 0.0003526900000000 ] - [ -0.0004996100000000, 0.0000000000000000, -0.0006233700000000 ] - [ -0.0042018700000000, -0.0006372400000000, 0.0002667300000000 ] - [ -0.0000920600000000, 0.0001128300000000, -0.0010754000000000 ] - [ -0.0000920600000000, -0.0001128300000000, -0.0010754000000000 ] - [ -0.0042018700000000, 0.0006372400000000, 0.0002667300000000 ] - [ 0.0048021200000000, -0.0145897700000000, 0.0041851300000000 ] - [ -0.0002711400000000, 0.0000023200000000, -0.0007765800000000 ] - [ 0.0003413700000000, 0.0000411500000000, -0.0008654000000000 ] - [ 0.0066914800000000, -0.0119693000000000, -0.0012539500000000 ] - [ 0.0003413700000000, -0.0000411500000000, -0.0008654000000000 ] - [ 0.0066914800000000, 0.0119693000000000, -0.0012539500000000 ] - [ 0.0048021200000000, 0.0145897700000000, 0.0041851300000000 ] - [ -0.0002711400000000, -0.0000023200000000, -0.0007765800000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000338300000000, 0.0000000000000000, -0.0000717000000000 ] - [ -0.0877966100000000, 0.0000000000000000, 0.0994852200000000 ] - [ 0.0297711900000000, 0.0000000000000000, 0.0117994900000000 ] - [ -0.0000118400000000, 0.0000000000000000, -0.0000919900000000 ] - [ -0.0011397500000000, 0.0034404900000000, -0.0022224000000000 ] - [ 0.0000135800000000, 0.0000505500000000, -0.0002503100000000 ] - [ -0.0000108200000000, -0.0000624200000000, -0.0002673300000000 ] - [ 0.0000135800000000, -0.0000505500000000, -0.0002503100000000 ] - [ -0.0000141500000000, -0.0002129700000000, -0.0003854800000000 ] - [ -0.0013286600000000, -0.0007594100000000, 0.0007076500000000 ] - [ -0.0013286600000000, 0.0007594100000000, 0.0007076500000000 ] - [ -0.0000141500000000, 0.0002129700000000, -0.0003854800000000 ] - [ 0.0004045700000000, 0.0002434100000000, -0.0006451700000000 ] - [ 0.0021621300000000, -0.0014382600000000, 0.0018427900000000 ] - [ -0.0010732800000000, 0.0015292100000000, 0.0004677500000000 ] - [ -0.0010732800000000, -0.0015292100000000, 0.0004677500000000 ] - [ -0.0003838100000000, 0.0002422800000000, -0.0006581600000000 ] - [ 0.0004045700000000, -0.0002434100000000, -0.0006451700000000 ] - [ 0.0021621300000000, 0.0014382600000000, 0.0018427900000000 ] - [ 0.0001089300000000, -0.0003954400000000, -0.0011662200000000 ] - [ 0.0001089300000000, 0.0003954400000000, -0.0011662200000000 ] - [ -0.0000291400000000, 0.0000000000000000, -0.0009064700000000 ] - [ -0.2391657600000000, 0.0000000000000000, -0.0623283600000000 ] - [ 0.0003386600000000, -0.0005321700000000, -0.0005787200000000 ] - [ -0.0381025100000000, -0.0379643200000000, -0.0262279000000000 ] - [ 0.0160878400000000, 0.0135317300000000, -0.0065600200000000 ] - [ -0.0003380600000000, 0.0005237400000000, -0.0006287900000000 ] - [ 0.0160878400000000, -0.0135317300000000, -0.0065600200000000 ] - [ -0.0003380600000000, -0.0005237400000000, -0.0006287900000000 ] - [ 0.0003386600000000, 0.0005321700000000, -0.0005787200000000 ] - [ -0.0381025100000000, 0.0379643200000000, -0.0262279000000000 ] - [ 0.0059899400000000, -0.0061421600000000, -0.0052307600000000 ] - [ 0.0000185600000000, -0.0000666400000000, -0.0003746600000000 ] - [ 0.0000185600000000, 0.0000666400000000, -0.0003746600000000 ] - [ 0.0059899400000000, 0.0061421600000000, -0.0052307600000000 ] - [ -0.0003838100000000, -0.0002422800000000, -0.0006581600000000 ] - [ 0.0000419200000000, 0.0000000000000000, 0.0001234100000000 ] - [ 0.0002777000000000, 0.0000000000000000, -0.0003761600000000 ] - [ -0.0002838100000000, 0.0000000000000000, -0.0003792800000000 ] - [ -0.0004301100000000, 0.0000000000000000, 0.0004880000000000 ] - [ -0.0000108200000000, 0.0000624200000000, -0.0002673300000000 ] - [ 0.0009710100000000, -0.0030826800000000, 0.0020703300000000 ] - [ -0.0011397500000000, -0.0034404900000000, -0.0022224000000000 ] - [ 0.0009710100000000, 0.0030826800000000, 0.0020703300000000 ] - [ 0.0049757100000000, -0.0014649500000000, -0.0001290800000000 ] - [ 0.0000396400000000, 0.0001833000000000, 0.0002065700000000 ] - [ 0.0000396400000000, -0.0001833000000000, 0.0002065700000000 ] - [ 0.0049757100000000, 0.0014649500000000, -0.0001290800000000 ] - [ -0.0019020400000000, -0.0041871000000000, 0.0024676700000000 ] - [ 0.0000443500000000, -0.0000289300000000, 0.0001659700000000 ] - [ -0.0001141300000000, 0.0000817300000000, 0.0001417400000000 ] - [ -0.0001141300000000, -0.0000817300000000, 0.0001417400000000 ] - [ -0.0016318400000000, 0.0026789300000000, -0.0020139200000000 ] - [ -0.0019020400000000, 0.0041871000000000, 0.0024676700000000 ] - [ 0.0000443500000000, 0.0000289300000000, 0.0001659700000000 ] - [ -0.0005108400000000, 0.0003007500000000, -0.0002711400000000 ] - [ -0.0005108400000000, -0.0003007500000000, -0.0002711400000000 ] - [ 0.0004702400000000, 0.0000000000000000, -0.0007514100000000 ] - [ 0.0000067600000000, 0.0000000000000000, 0.0007321400000000 ] - [ 0.0005331400000000, -0.0009447900000000, -0.0000320100000000 ] - [ 0.0003518400000000, 0.0003941900000000, 0.0003621500000000 ] - [ -0.0003524200000000, -0.0003885700000000, 0.0003574100000000 ] - [ -0.0005641500000000, -0.0001186900000000, -0.0004602300000000 ] - [ -0.0003524200000000, 0.0003885700000000, 0.0003574100000000 ] - [ -0.0005641500000000, 0.0001186900000000, -0.0004602300000000 ] - [ 0.0005331400000000, 0.0009447900000000, -0.0000320100000000 ] - [ 0.0003518400000000, -0.0003941900000000, 0.0003621500000000 ] - [ -0.0000039400000000, -0.0000965300000000, -0.0001104600000000 ] - [ -0.0006682100000000, 0.0000200400000000, -0.0000785000000000 ] - [ -0.0006682100000000, -0.0000200400000000, -0.0000785000000000 ] - [ -0.0000039400000000, 0.0000965300000000, -0.0001104600000000 ] - [ -0.0016318400000000, -0.0026789300000000, -0.0020139200000000 ] - [ 0.4780083100000000, 0.0000000000000000, 0.0033554100000000 ] - [ -0.0005030500000000, 0.0000000000000000, 0.0003308900000000 ] - [ 0.0005515400000000, 0.0000000000000000, 0.0004048500000000 ] - [ -0.0883629300000000, 0.0000000000000000, 0.0034617700000000 ] - [ -0.0472616200000000, 0.0000000000000000, 0.0240696200000000 ] - [ -0.0000468800000000, 0.0000000000000000, -0.0000059500000000 ] - [ -0.0000598900000000, 0.0001690600000000, 0.0017147800000000 ] - [ -0.0014742400000000, -0.0062295100000000, 0.0005655000000000 ] - [ -0.0014742400000000, 0.0062295100000000, 0.0005655000000000 ] - [ -0.0000598900000000, -0.0001690600000000, 0.0017147800000000 ] - [ -0.0003558800000000, -0.0000840400000000, 0.0008129700000000 ] - [ -0.0012337500000000, -0.0018708200000000, -0.0040265300000000 ] - [ 0.0037079100000000, -0.0008030000000000, 0.0002852300000000 ] - [ 0.0003841300000000, 0.0000965700000000, 0.0008215500000000 ] - [ 0.0037079100000000, 0.0008030000000000, 0.0002852300000000 ] - [ 0.0003841300000000, -0.0000965700000000, 0.0008215500000000 ] - [ -0.0003558800000000, 0.0000840400000000, 0.0008129700000000 ] - [ -0.0012337500000000, 0.0018708200000000, -0.0040265300000000 ] - [ -0.0006425200000000, 0.0000000000000000, 0.0002230300000000 ] - [ -0.0010187400000000, 0.0000000000000000, 0.0001716700000000 ] - [ 0.0001869800000000, 0.0000000000000000, -0.0005871400000000 ] - [ 0.0006306600000000, 0.0000000000000000, 0.0002305400000000 ] - [ 0.0000155700000000, 0.0000000000000000, 0.0009350300000000 ] - [ 0.0005045900000000, 0.0000000000000000, -0.0006644900000000 ] - [ 0.0042386600000000, 0.0005946800000000, 0.0010345600000000 ] - [ 0.0000928100000000, -0.0000653400000000, -0.0002206900000000 ] - [ 0.0000928100000000, 0.0000653400000000, -0.0002206900000000 ] - [ 0.0042386600000000, -0.0005946800000000, 0.0010345600000000 ] - [ -0.0054219400000000, 0.0145916000000000, -0.0032560400000000 ] - [ -0.0002559100000000, -0.0000517200000000, -0.0001856400000000 ] - [ 0.0001851900000000, 0.0000076200000000, -0.0000963900000000 ] - [ -0.0061815600000000, 0.0120466200000000, 0.0022278700000000 ] - [ 0.0001851900000000, -0.0000076200000000, -0.0000963900000000 ] - [ -0.0061815600000000, -0.0120466200000000, 0.0022278700000000 ] - [ -0.0054219400000000, -0.0145916000000000, -0.0032560400000000 ] - [ -0.0002559100000000, 0.0000517200000000, -0.0001856400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002035700000000, 0.0005306400000000, 0.0002140400000000 ] - [ -0.0003174200000000, 0.0316015400000000, 0.0005297900000000 ] - [ -0.0001983700000000, 0.0028967700000000, -0.0002249800000000 ] - [ -0.0002033100000000, 0.0005187800000000, 0.0002129500000000 ] - [ 0.0011538900000000, -0.0167343400000000, 0.0135119300000000 ] - [ -0.0000454700000000, -0.0001166300000000, 0.0005314800000000 ] - [ -0.0000507400000000, -0.0001091100000000, -0.0005041600000000 ] - [ 0.0000451200000000, -0.0001146500000000, -0.0005289100000000 ] - [ -0.0000092800000000, -0.0003978300000000, -0.0003778600000000 ] - [ 0.0026599600000000, -0.0021248800000000, 0.0029057200000000 ] - [ -0.0026391600000000, -0.0024984700000000, -0.0022736800000000 ] - [ 0.0000088500000000, -0.0000191400000000, -0.0002445800000000 ] - [ -0.0000206700000000, -0.0000455400000000, 0.0000987100000000 ] - [ -0.0006783800000000, 0.0003835900000000, -0.0015146100000000 ] - [ -0.0025991900000000, 0.0004763000000000, 0.0047158500000000 ] - [ 0.0022566100000000, 0.0003011900000000, -0.0040031700000000 ] - [ -0.0000023500000000, -0.0000360000000000, 0.0000973500000000 ] - [ 0.0003451900000000, -0.0002114100000000, -0.0007879300000000 ] - [ 0.0010081400000000, 0.0005600400000000, 0.0022063500000000 ] - [ 0.0002730800000000, 0.0010972700000000, -0.0022639800000000 ] - [ -0.0002749800000000, 0.0002621500000000, 0.0022674800000000 ] - [ 0.0000001400000000, 0.0005435900000000, -0.0008081700000000 ] - [ 0.0008849000000000, 0.0331678700000000, 0.0010215100000000 ] - [ 0.0001972500000000, 0.0008169100000000, 0.0001121900000000 ] - [ 0.0393808900000000, 0.1818829300000000, 0.1087832800000000 ] - [ 0.0025986300000000, 0.0091116200000000, -0.0035314100000000 ] - [ -0.0005020900000000, 0.0017295400000000, -0.0009695500000000 ] - [ -0.0033162400000000, 0.0101158800000000, 0.0044513300000000 ] - [ -0.0001954500000000, 0.0007818900000000, 0.0000722000000000 ] - [ 0.0004995400000000, 0.0017640400000000, -0.0010093000000000 ] - [ -0.0360197000000000, 0.1724646000000000, -0.1007462300000000 ] - [ -0.0007592500000000, 0.0050034800000000, 0.0019676000000000 ] - [ -0.0000109200000000, 0.0011684200000000, 0.0005912300000000 ] - [ -0.0000060200000000, 0.0011621800000000, -0.0006697700000000 ] - [ 0.0007837100000000, 0.0050559000000000, -0.0019186500000000 ] - [ -0.0003226900000000, -0.0002019100000000, -0.0007823100000000 ] - [ 0.0002019100000000, -0.0029347900000000, 0.0002106300000000 ] - [ 0.0002028600000000, -0.0006818800000000, -0.0002117500000000 ] - [ -0.0002029300000000, -0.0006879300000000, -0.0002129600000000 ] - [ -0.0001990500000000, -0.0037527200000000, 0.0002069300000000 ] - [ 0.0000509600000000, -0.0001107500000000, 0.0005070200000000 ] - [ -0.0012080600000000, -0.0018978000000000, 0.0040034400000000 ] - [ -0.0011697100000000, -0.0166590000000000, -0.0135055900000000 ] - [ 0.0012167500000000, -0.0019109100000000, -0.0040192600000000 ] - [ -0.0145176400000000, -0.0077869500000000, -0.0018796200000000 ] - [ 0.0000434400000000, 0.0004769400000000, 0.0008719500000000 ] - [ -0.0000431200000000, 0.0000994900000000, -0.0002473100000000 ] - [ 0.0145295200000000, -0.0074396200000000, 0.0012334100000000 ] - [ -0.0070177600000000, -0.0129993900000000, 0.0085984300000000 ] - [ -0.0003842800000000, 0.0002011100000000, -0.0011974000000000 ] - [ -0.0008105400000000, 0.0004290200000000, 0.0018371400000000 ] - [ 0.0004864400000000, 0.0002653300000000, -0.0011474000000000 ] - [ 0.0004868900000000, -0.0016304400000000, 0.0011203600000000 ] - [ 0.0073193200000000, -0.0131272100000000, -0.0092953700000000 ] - [ 0.0007081300000000, 0.0003644900000000, 0.0018847100000000 ] - [ 0.0009154400000000, -0.0010887800000000, -0.0055237200000000 ] - [ -0.0009150400000000, -0.0019319500000000, 0.0055201500000000 ] - [ -0.0000035800000000, -0.0031371500000000, -0.0008100400000000 ] - [ -0.0000001400000000, -0.0003975100000000, 0.0008088200000000 ] - [ 0.0013473400000000, -0.0055548200000000, -0.0010701600000000 ] - [ 0.0002473000000000, -0.0003425100000000, 0.0002373500000000 ] - [ -0.0004494300000000, -0.0012982100000000, 0.0006638500000000 ] - [ 0.0005760800000000, -0.0079904800000000, -0.0008563800000000 ] - [ -0.0002474600000000, -0.0003514400000000, 0.0002344700000000 ] - [ -0.0012744000000000, -0.0089486500000000, -0.0000370000000000 ] - [ -0.0006489600000000, -0.0046099600000000, 0.0001708000000000 ] - [ 0.0004504000000000, -0.0012900000000000, 0.0006619000000000 ] - [ 0.0000196600000000, -0.0024584300000000, -0.0014187500000000 ] - [ -0.0010857400000000, -0.0083960700000000, -0.0015168300000000 ] - [ 0.0010685700000000, -0.0083897100000000, 0.0014307600000000 ] - [ -0.0000027200000000, -0.0024556500000000, 0.0014983000000000 ] - [ -0.0008065700000000, -0.0017879700000000, -0.0018065600000000 ] - [ -0.0037802000000000, -0.4843294200000000, -0.0083987900000000 ] - [ -0.0006121500000000, -0.0018818200000000, -0.0000203900000000 ] - [ 0.0006120500000000, -0.0018085600000000, -0.0000201100000000 ] - [ 0.0005974300000000, -0.0161431600000000, 0.0000315300000000 ] - [ 0.0000298000000000, -0.0052204800000000, 0.0006677800000000 ] - [ 0.0000001500000000, -0.0016501100000000, -0.0006461800000000 ] - [ -0.0000199600000000, -0.0008182300000000, 0.0026375500000000 ] - [ 0.0023144100000000, -0.0043870100000000, -0.0048283900000000 ] - [ -0.0022969600000000, -0.0044013700000000, 0.0035200600000000 ] - [ 0.0000197900000000, -0.0007651400000000, -0.0013432900000000 ] - [ -0.0001959000000000, 0.0008564900000000, 0.0003974900000000 ] - [ 0.0026444400000000, 0.0054222300000000, 0.0036673100000000 ] - [ -0.0012574400000000, 0.0111606300000000, -0.0151265700000000 ] - [ 0.0003468900000000, 0.0008158000000000, 0.0005688000000000 ] - [ 0.0017696800000000, 0.0110697200000000, 0.0140774300000000 ] - [ 0.0001778600000000, 0.0008668900000000, 0.0003937100000000 ] - [ -0.0003289200000000, 0.0008051300000000, 0.0005652200000000 ] - [ -0.0031928900000000, 0.0054660600000000, -0.0046291800000000 ] - [ -0.0006122100000000, 0.0012074800000000, 0.0000175700000000 ] - [ -0.0006083900000000, 0.0078209700000000, -0.0000172600000000 ] - [ 0.0006146800000000, 0.0116489600000000, -0.0000106900000000 ] - [ 0.0006122900000000, 0.0012226300000000, 0.0000174900000000 ] - [ -0.0000000500000000, 0.0033243800000000, 0.0006449700000000 ] - [ -0.0000038300000000, 0.0113237700000000, -0.0006359700000000 ] - [ -0.0076817500000000, 0.0111153800000000, 0.0081253700000000 ] - [ 0.0001309100000000, 0.0017156500000000, -0.0058887300000000 ] - [ -0.0001306500000000, 0.0016555100000000, 0.0045934700000000 ] - [ 0.0076736800000000, 0.0111762400000000, -0.0068162300000000 ] - [ -0.0133035200000000, 0.0617402700000000, -0.0122959500000000 ] - [ -0.0000287100000000, -0.0011817900000000, 0.0011435300000000 ] - [ 0.0004135700000000, -0.0011214800000000, -0.0019745800000000 ] - [ 0.0104948600000000, -0.0035043600000000, -0.0027348000000000 ] - [ 0.0001105000000000, -0.0011772000000000, 0.0010058800000000 ] - [ -0.0099659500000000, -0.0034073800000000, 0.0037114500000000 ] - [ 0.0129404400000000, 0.0619342200000000, 0.0136366800000000 ] - [ -0.0004955700000000, -0.0011258300000000, -0.0021122300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0009081900000000, 0.0000000000000000, -0.0019931700000000 ] - [ -0.0994723500000000, 0.0000000000000000, 0.1867497800000000 ] - [ 0.0178891900000000, 0.0000000000000000, 0.0086140900000000 ] - [ 0.0008862200000000, 0.0000000000000000, -0.0019363300000000 ] - [ 0.0014950500000000, -0.0096597900000000, 0.0152417600000000 ] - [ 0.0002053200000000, 0.0005749900000000, -0.0022259500000000 ] - [ -0.0002133400000000, -0.0005482300000000, -0.0021738200000000 ] - [ 0.0002053200000000, -0.0005749900000000, -0.0022259500000000 ] - [ 0.0000009400000000, -0.0004016900000000, -0.0011860400000000 ] - [ 0.0007161500000000, 0.0017207600000000, 0.0027564600000000 ] - [ 0.0007161500000000, -0.0017207600000000, 0.0027564600000000 ] - [ 0.0000009400000000, 0.0004016900000000, -0.0011860400000000 ] - [ 0.0012085500000000, 0.0009759500000000, -0.0022235000000000 ] - [ 0.0028282100000000, -0.0042201700000000, 0.0028574800000000 ] - [ -0.0026502600000000, 0.0049940700000000, 0.0036081500000000 ] - [ -0.0026502600000000, -0.0049940700000000, 0.0036081500000000 ] - [ -0.0012038000000000, 0.0009870400000000, -0.0022518000000000 ] - [ 0.0012085500000000, -0.0009759500000000, -0.0022235000000000 ] - [ 0.0028282100000000, 0.0042201700000000, 0.0028574800000000 ] - [ -0.0000250600000000, -0.0017491500000000, -0.0043196800000000 ] - [ -0.0000250600000000, 0.0017491500000000, -0.0043196800000000 ] - [ 0.0000477400000000, 0.0000000000000000, -0.0017582400000000 ] - [ 0.0635511000000000, 0.0000000000000000, 0.0505787100000000 ] - [ 0.0003871600000000, -0.0009116300000000, -0.0017514600000000 ] - [ 0.0271510200000000, 0.1055923100000000, 0.1046714400000000 ] - [ -0.0049683800000000, -0.0087425100000000, 0.0096642600000000 ] - [ -0.0003909200000000, 0.0009306700000000, -0.0016462500000000 ] - [ -0.0049683800000000, 0.0087425100000000, 0.0096642600000000 ] - [ -0.0003909200000000, -0.0009306700000000, -0.0016462500000000 ] - [ 0.0003871600000000, 0.0009116300000000, -0.0017514600000000 ] - [ 0.0271510200000000, -0.1055923100000000, 0.1046714400000000 ] - [ 0.0058314000000000, -0.0128935100000000, -0.0106692400000000 ] - [ 0.0000174200000000, -0.0004483600000000, -0.0019420000000000 ] - [ 0.0000174200000000, 0.0004483600000000, -0.0019420000000000 ] - [ 0.0058314000000000, 0.0128935100000000, -0.0106692400000000 ] - [ -0.0012038000000000, -0.0009870400000000, -0.0022518000000000 ] - [ 0.0015371200000000, 0.0000000000000000, 0.0028605000000000 ] - [ 0.0009316000000000, 0.0000000000000000, -0.0016534900000000 ] - [ -0.0009257200000000, 0.0000000000000000, -0.0016583100000000 ] - [ -0.0011798300000000, 0.0000000000000000, 0.0025462800000000 ] - [ -0.0002133400000000, 0.0005482300000000, -0.0021738200000000 ] - [ -0.0012327300000000, -0.0001523200000000, 0.0056665900000000 ] - [ 0.0014950500000000, 0.0096597900000000, 0.0152417600000000 ] - [ -0.0012327300000000, 0.0001523200000000, 0.0056665900000000 ] - [ -0.0103293100000000, -0.0053919300000000, 0.0005761800000000 ] - [ -0.0000692200000000, 0.0002162700000000, -0.0006681000000000 ] - [ -0.0000692200000000, -0.0002162700000000, -0.0006681000000000 ] - [ -0.0103293100000000, 0.0053919300000000, 0.0005761800000000 ] - [ 0.0032118400000000, 0.0076122800000000, -0.0037789100000000 ] - [ -0.0003927200000000, 0.0001145000000000, -0.0012437400000000 ] - [ 0.0005047400000000, -0.0002089700000000, -0.0011841600000000 ] - [ 0.0005047400000000, 0.0002089700000000, -0.0011841600000000 ] - [ 0.0008633100000000, -0.0002167200000000, 0.0012658400000000 ] - [ 0.0032118400000000, -0.0076122800000000, -0.0037789100000000 ] - [ -0.0003927200000000, -0.0001145000000000, -0.0012437400000000 ] - [ 0.0006558100000000, -0.0003258900000000, -0.0026982600000000 ] - [ 0.0006558100000000, 0.0003258900000000, -0.0026982600000000 ] - [ -0.0004321900000000, 0.0000000000000000, 0.0004535400000000 ] - [ -0.0000040400000000, 0.0000000000000000, 0.0001752700000000 ] - [ 0.0001155600000000, 0.0012598900000000, 0.0013432000000000 ] - [ 0.0003155500000000, -0.0000956800000000, -0.0004031100000000 ] - [ -0.0003165000000000, 0.0000948000000000, -0.0004093900000000 ] - [ -0.0001708500000000, -0.0001837400000000, 0.0020030800000000 ] - [ -0.0003165000000000, -0.0000948000000000, -0.0004093900000000 ] - [ -0.0001708500000000, 0.0001837400000000, 0.0020030800000000 ] - [ 0.0001155600000000, -0.0012598900000000, 0.0013432000000000 ] - [ 0.0003155500000000, 0.0000956800000000, -0.0004031100000000 ] - [ 0.0000281500000000, -0.0008483800000000, -0.0011723900000000 ] - [ 0.0007453900000000, 0.0021430700000000, 0.0009210600000000 ] - [ 0.0007453900000000, -0.0021430700000000, 0.0009210600000000 ] - [ 0.0000281500000000, 0.0008483800000000, -0.0011723900000000 ] - [ 0.0008633100000000, 0.0002167200000000, 0.0012658400000000 ] - [ -0.0037102200000000, 0.0000000000000000, -0.4676591700000000 ] - [ -0.0002691300000000, 0.0000000000000000, 0.0031656500000000 ] - [ 0.0001952200000000, 0.0000000000000000, 0.0029885600000000 ] - [ 0.0041870000000000, 0.0000000000000000, -0.0254166400000000 ] - [ -0.0437999100000000, 0.0000000000000000, 0.0361691300000000 ] - [ -0.0000038000000000, 0.0000000000000000, 0.0035113700000000 ] - [ -0.0000558000000000, 0.0010378100000000, 0.0057000100000000 ] - [ -0.0005208900000000, -0.0152678200000000, 0.0027720600000000 ] - [ -0.0005208900000000, 0.0152678200000000, 0.0027720600000000 ] - [ -0.0000558000000000, -0.0010378100000000, 0.0057000100000000 ] - [ -0.0006124400000000, -0.0005982600000000, 0.0033387400000000 ] - [ -0.0011908600000000, 0.0031596100000000, -0.0067477400000000 ] - [ -0.0002245400000000, -0.0036688500000000, -0.0121373200000000 ] - [ 0.0006129500000000, 0.0005991400000000, 0.0033858400000000 ] - [ -0.0002245400000000, 0.0036688500000000, -0.0121373200000000 ] - [ 0.0006129500000000, -0.0005991400000000, 0.0033858400000000 ] - [ -0.0006124400000000, 0.0005982600000000, 0.0033387400000000 ] - [ -0.0011908600000000, -0.0031596100000000, -0.0067477400000000 ] - [ -0.0008210500000000, 0.0000000000000000, 0.0019777600000000 ] - [ -0.0004272100000000, 0.0000000000000000, -0.0040370500000000 ] - [ 0.0011826200000000, 0.0000000000000000, -0.0033021800000000 ] - [ 0.0008287800000000, 0.0000000000000000, 0.0019821900000000 ] - [ -0.0000174200000000, 0.0000000000000000, 0.0032021200000000 ] - [ -0.0004657700000000, 0.0000000000000000, -0.0046792500000000 ] - [ -0.0052441100000000, 0.0043489800000000, 0.0029690100000000 ] - [ -0.0001655200000000, -0.0006215300000000, 0.0028286400000000 ] - [ -0.0001655200000000, 0.0006215300000000, 0.0028286400000000 ] - [ -0.0052441100000000, -0.0043489800000000, 0.0029690100000000 ] - [ 0.0068318000000000, -0.0329961600000000, -0.0028885800000000 ] - [ -0.0000828200000000, 0.0000520600000000, 0.0025916600000000 ] - [ 0.0002057500000000, 0.0000467400000000, 0.0024204000000000 ] - [ 0.0067281100000000, -0.0044862900000000, -0.0083010100000000 ] - [ 0.0002057500000000, -0.0000467400000000, 0.0024204000000000 ] - [ 0.0067281100000000, 0.0044862900000000, -0.0083010100000000 ] - [ 0.0068318000000000, 0.0329961600000000, -0.0028885800000000 ] - [ -0.0000828200000000, -0.0000520600000000, 0.0025916600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013062700000000, 0.0000000000000000, 0.0024188000000000 ] - [ 0.1075608900000000, 0.0000000000000000, -0.1966430000000000 ] - [ -0.0183364100000000, 0.0000000000000000, -0.0090807500000000 ] - [ -0.0012850100000000, 0.0000000000000000, 0.0023591300000000 ] - [ -0.0014999200000000, 0.0096776800000000, -0.0152697800000000 ] - [ -0.0002050200000000, -0.0005738100000000, 0.0022252000000000 ] - [ 0.0002129900000000, 0.0005471600000000, 0.0021735100000000 ] - [ -0.0002050200000000, 0.0005738100000000, 0.0022252000000000 ] - [ -0.0000010900000000, 0.0000268400000000, 0.0005679400000000 ] - [ -0.0007145900000000, -0.0013484300000000, -0.0021477800000000 ] - [ -0.0007145900000000, 0.0013484300000000, -0.0021477800000000 ] - [ -0.0000010900000000, -0.0000268400000000, 0.0005679400000000 ] - [ -0.0008783400000000, -0.0008085700000000, 0.0015339900000000 ] - [ -0.0025025400000000, 0.0040555500000000, -0.0021800100000000 ] - [ 0.0023202400000000, -0.0048357400000000, -0.0029296700000000 ] - [ 0.0023202400000000, 0.0048357400000000, -0.0029296700000000 ] - [ 0.0008734200000000, -0.0008196800000000, 0.0015655400000000 ] - [ -0.0008783400000000, 0.0008085700000000, 0.0015339900000000 ] - [ -0.0025025400000000, -0.0040555500000000, -0.0021800100000000 ] - [ 0.0000235600000000, 0.0025898100000000, 0.0043134100000000 ] - [ 0.0000235600000000, -0.0025898100000000, 0.0043134100000000 ] - [ -0.0000470600000000, 0.0000000000000000, 0.0001497500000000 ] - [ -0.0634216500000000, 0.0000000000000000, -0.0483222000000000 ] - [ 0.0003098900000000, -0.0000333800000000, 0.0008464700000000 ] - [ -0.0254020800000000, -0.1005550200000000, -0.1023891500000000 ] - [ 0.0042438900000000, 0.0077639600000000, -0.0087216200000000 ] - [ -0.0003068700000000, 0.0000148600000000, 0.0007419100000000 ] - [ 0.0042438900000000, -0.0077639600000000, -0.0087216200000000 ] - [ -0.0003068700000000, -0.0000148600000000, 0.0007419100000000 ] - [ 0.0003098900000000, 0.0000333800000000, 0.0008464700000000 ] - [ -0.0254020800000000, 0.1005550200000000, -0.1023891500000000 ] - [ -0.0058250800000000, 0.0128723600000000, 0.0107145500000000 ] - [ -0.0000346700000000, 0.0004510300000000, 0.0018676300000000 ] - [ -0.0000346700000000, -0.0004510300000000, 0.0018676300000000 ] - [ -0.0058250800000000, -0.0128723600000000, 0.0107145500000000 ] - [ 0.0008734200000000, 0.0008196800000000, 0.0015655400000000 ] - [ -0.0011376400000000, 0.0000000000000000, -0.0024348100000000 ] - [ -0.0005329900000000, 0.0000000000000000, 0.0012313900000000 ] - [ 0.0005272500000000, 0.0000000000000000, 0.0012335400000000 ] - [ 0.0007804400000000, 0.0000000000000000, -0.0021239800000000 ] - [ 0.0002129900000000, -0.0005471600000000, 0.0021735100000000 ] - [ 0.0012357900000000, 0.0001621800000000, -0.0056795200000000 ] - [ -0.0014999200000000, -0.0096776800000000, -0.0152697800000000 ] - [ 0.0012357900000000, -0.0001621800000000, -0.0056795200000000 ] - [ 0.0103618500000000, 0.0050461500000000, -0.0011767900000000 ] - [ 0.0000689200000000, 0.0001610200000000, 0.0012860200000000 ] - [ 0.0000689200000000, -0.0001610200000000, 0.0012860200000000 ] - [ 0.0103618500000000, -0.0050461500000000, -0.0011767900000000 ] - [ -0.0028966000000000, -0.0074636100000000, 0.0031254600000000 ] - [ 0.0007248800000000, -0.0002860200000000, 0.0019313900000000 ] - [ -0.0008360400000000, 0.0003798600000000, 0.0018755500000000 ] - [ -0.0008360400000000, -0.0003798600000000, 0.0018755500000000 ] - [ -0.0011830600000000, 0.0003790900000000, -0.0019389600000000 ] - [ -0.0028966000000000, 0.0074636100000000, 0.0031254600000000 ] - [ 0.0007248800000000, 0.0002860200000000, 0.0019313900000000 ] - [ -0.0006556100000000, 0.0011626600000000, 0.0027114900000000 ] - [ -0.0006556100000000, -0.0011626600000000, 0.0027114900000000 ] - [ 0.0004317700000000, 0.0000000000000000, -0.0020644800000000 ] - [ 0.0000038800000000, 0.0000000000000000, 0.0014349400000000 ] - [ 0.0005823700000000, -0.0022070800000000, -0.0022510000000000 ] - [ 0.0003825800000000, 0.0010441900000000, 0.0013076100000000 ] - [ -0.0003808000000000, -0.0010431200000000, 0.0013133500000000 ] - [ -0.0005274000000000, 0.0011298600000000, -0.0029126100000000 ] - [ -0.0003808000000000, 0.0010431200000000, 0.0013133500000000 ] - [ -0.0005274000000000, -0.0011298600000000, -0.0029126100000000 ] - [ 0.0005823700000000, 0.0022070800000000, -0.0022510000000000 ] - [ 0.0003825800000000, -0.0010441900000000, 0.0013076100000000 ] - [ -0.0000110900000000, 0.0008432200000000, 0.0012487300000000 ] - [ -0.0007625900000000, -0.0021394100000000, -0.0009924900000000 ] - [ -0.0007625900000000, 0.0021394100000000, -0.0009924900000000 ] - [ -0.0000110900000000, -0.0008432200000000, 0.0012487300000000 ] - [ -0.0011830600000000, -0.0003790900000000, -0.0019389600000000 ] - [ -0.0077813700000000, 0.0000000000000000, 0.4739620800000000 ] - [ -0.0009527900000000, 0.0000000000000000, -0.0031933700000000 ] - [ 0.0010256600000000, 0.0000000000000000, -0.0030171000000000 ] - [ -0.0029380100000000, 0.0000000000000000, 0.0254664800000000 ] - [ 0.0441198000000000, 0.0000000000000000, -0.0350593400000000 ] - [ 0.0000048900000000, 0.0000000000000000, -0.0047935700000000 ] - [ 0.0000561100000000, -0.0010882000000000, -0.0043970600000000 ] - [ 0.0005315100000000, 0.0153303800000000, -0.0040661400000000 ] - [ 0.0005315100000000, -0.0153303800000000, -0.0040661400000000 ] - [ 0.0000561100000000, 0.0010882000000000, -0.0043970600000000 ] - [ 0.0000856500000000, 0.0006486600000000, -0.0023717100000000 ] - [ 0.0006615800000000, -0.0032051900000000, 0.0058032700000000 ] - [ 0.0007495600000000, 0.0037218400000000, 0.0111957400000000 ] - [ -0.0000862900000000, -0.0006494500000000, -0.0024187400000000 ] - [ 0.0007495600000000, -0.0037218400000000, 0.0111957400000000 ] - [ -0.0000862900000000, 0.0006494500000000, -0.0024187400000000 ] - [ 0.0000856500000000, -0.0006486600000000, -0.0023717100000000 ] - [ 0.0006615800000000, 0.0032051900000000, 0.0058032700000000 ] - [ -0.0004012200000000, 0.0000000000000000, -0.0019498500000000 ] - [ -0.0007957500000000, 0.0000000000000000, 0.0040109700000000 ] - [ 0.0000408000000000, 0.0000000000000000, 0.0032764100000000 ] - [ 0.0003937400000000, 0.0000000000000000, -0.0019545400000000 ] - [ 0.0000173400000000, 0.0000000000000000, -0.0019215100000000 ] - [ 0.0004656100000000, 0.0000000000000000, 0.0033945100000000 ] - [ 0.0052424600000000, -0.0043942600000000, -0.0016879700000000 ] - [ 0.0001641000000000, 0.0006632700000000, -0.0041380500000000 ] - [ 0.0001641000000000, -0.0006632700000000, -0.0041380500000000 ] - [ 0.0052424600000000, 0.0043942600000000, -0.0016879700000000 ] - [ -0.0073108500000000, 0.0329369800000000, 0.0038184700000000 ] - [ -0.0004444000000000, -0.0000958300000000, -0.0035570600000000 ] - [ 0.0003225000000000, -0.0000021600000000, -0.0033872100000000 ] - [ -0.0062131300000000, 0.0044137500000000, 0.0092563300000000 ] - [ 0.0003225000000000, 0.0000021600000000, -0.0033872100000000 ] - [ -0.0062131300000000, -0.0044137500000000, 0.0092563300000000 ] - [ -0.0073108500000000, -0.0329369800000000, 0.0038184700000000 ] - [ -0.0004444000000000, 0.0000958300000000, -0.0035570600000000 ]- atom: 77 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002309200000000, 0.0000000000000000, 0.0001934200000000 ] - [ 0.1706926500000000, 0.0000000000000000, -0.0964109600000000 ] - [ 0.1789451800000000, 0.0000000000000000, 0.1034985000000000 ] - [ -0.0001581500000000, 0.0000000000000000, 0.0002306300000000 ] - [ -0.0002093600000000, 0.0030835300000000, -0.0006071100000000 ] - [ -0.0000022100000000, -0.0000034200000000, -0.0000136400000000 ] - [ -0.0000021000000000, -0.0000039700000000, 0.0000115900000000 ] - [ -0.0000022100000000, 0.0000034200000000, -0.0000136400000000 ] - [ -0.0000564300000000, -0.0001855100000000, -0.0003064600000000 ] - [ -0.0021422500000000, 0.0001816600000000, 0.0003071300000000 ] - [ -0.0021422500000000, -0.0001816600000000, 0.0003071300000000 ] - [ -0.0000564300000000, 0.0001855100000000, -0.0003064600000000 ] - [ 0.0002041100000000, 0.0000614200000000, -0.0002735800000000 ] - [ 0.0021871800000000, -0.0006827700000000, 0.0018268900000000 ] - [ 0.0018097700000000, -0.0004792400000000, -0.0011296700000000 ] - [ 0.0018097700000000, 0.0004792400000000, -0.0011296700000000 ] - [ -0.0001357000000000, 0.0001095500000000, -0.0004177900000000 ] - [ 0.0002041100000000, -0.0000614200000000, -0.0002735800000000 ] - [ 0.0021871800000000, 0.0006827700000000, 0.0018268900000000 ] - [ -0.0000641100000000, 0.0004073500000000, -0.0000219800000000 ] - [ -0.0000641100000000, -0.0004073500000000, -0.0000219800000000 ] - [ -0.0000470600000000, 0.0000000000000000, -0.0007990700000000 ] - [ -0.0311678200000000, 0.0000000000000000, 0.0007710800000000 ] - [ 0.0003469900000000, -0.0004805300000000, -0.0004416400000000 ] - [ -0.0032836800000000, 0.0116612400000000, 0.0124675900000000 ] - [ -0.0039782700000000, 0.0107127600000000, -0.0115514100000000 ] - [ -0.0003506200000000, 0.0004670700000000, -0.0004674900000000 ] - [ -0.0039782700000000, -0.0107127600000000, -0.0115514100000000 ] - [ -0.0003506200000000, -0.0004670700000000, -0.0004674900000000 ] - [ 0.0003469900000000, 0.0004805300000000, -0.0004416400000000 ] - [ -0.0032836800000000, -0.0116612400000000, 0.0124675900000000 ] - [ 0.0269811300000000, 0.0007648700000000, 0.0005717900000000 ] - [ 0.0002223500000000, 0.0000003800000000, -0.0000368000000000 ] - [ 0.0002223500000000, -0.0000003800000000, -0.0000368000000000 ] - [ 0.0269811300000000, -0.0007648700000000, 0.0005717900000000 ] - [ -0.0001357000000000, -0.0001095500000000, -0.0004177900000000 ] - [ -0.0000297000000000, 0.0000000000000000, -0.0000086400000000 ] - [ 0.0001900200000000, 0.0000000000000000, -0.0002063100000000 ] - [ -0.0002022000000000, 0.0000000000000000, -0.0002211500000000 ] - [ -0.0004218300000000, 0.0000000000000000, 0.0004365900000000 ] - [ -0.0000021000000000, 0.0000039700000000, 0.0000115900000000 ] - [ -0.0002039400000000, -0.0030897800000000, 0.0006120500000000 ] - [ -0.0002093600000000, -0.0030835300000000, -0.0006071100000000 ] - [ -0.0002039400000000, 0.0030897800000000, 0.0006120500000000 ] - [ 0.0049455900000000, -0.0001866800000000, -0.0003058400000000 ] - [ 0.0000393600000000, 0.0001857300000000, 0.0003058700000000 ] - [ 0.0000393600000000, -0.0001857300000000, 0.0003058700000000 ] - [ 0.0049455900000000, 0.0001866800000000, -0.0003058400000000 ] - [ -0.0013087300000000, -0.0022696300000000, 0.0013215800000000 ] - [ 0.0001373100000000, -0.0000621900000000, 0.0003480600000000 ] - [ -0.0001973000000000, 0.0001072200000000, 0.0003369800000000 ] - [ -0.0001973000000000, -0.0001072200000000, 0.0003369800000000 ] - [ -0.0016439800000000, 0.0024409500000000, -0.0020090700000000 ] - [ -0.0013087300000000, 0.0022696300000000, 0.0013215800000000 ] - [ 0.0001373100000000, 0.0000621900000000, 0.0003480600000000 ] - [ -0.0004027400000000, 0.0004202900000000, -0.0000013900000000 ] - [ -0.0004027400000000, -0.0004202900000000, -0.0000013900000000 ] - [ 0.0005634000000000, 0.0000000000000000, -0.0007995700000000 ] - [ 0.0000168900000000, 0.0000000000000000, 0.0008001600000000 ] - [ 0.0002986000000000, -0.0010693200000000, -0.0002401600000000 ] - [ 0.0003454800000000, 0.0004870600000000, 0.0004664000000000 ] - [ -0.0003524500000000, -0.0004597400000000, 0.0004421700000000 ] - [ -0.0004010800000000, -0.0001230800000000, -0.0006659100000000 ] - [ -0.0003524500000000, 0.0004597400000000, 0.0004421700000000 ] - [ -0.0004010800000000, 0.0001230800000000, -0.0006659100000000 ] - [ 0.0002986000000000, 0.0010693200000000, -0.0002401600000000 ] - [ 0.0003454800000000, -0.0004870600000000, 0.0004664000000000 ] - [ -0.0000031400000000, -0.0000022200000000, 0.0000334200000000 ] - [ -0.0005574700000000, 0.0000027200000000, -0.0000339900000000 ] - [ -0.0005574700000000, -0.0000027200000000, -0.0000339900000000 ] - [ -0.0000031400000000, 0.0000022200000000, 0.0000334200000000 ] - [ -0.0016439800000000, -0.0024409500000000, -0.0020090700000000 ] - [ 0.0465192900000000, 0.0000000000000000, -0.0437776300000000 ] - [ -0.0005627300000000, 0.0000000000000000, -0.0000067500000000 ] - [ 0.0006563100000000, 0.0000000000000000, -0.0000151300000000 ] - [ 0.0479106800000000, 0.0000000000000000, 0.0441418000000000 ] - [ -0.4482612100000000, 0.0000000000000000, -0.0082838600000000 ] - [ -0.0002810200000000, 0.0000000000000000, -0.0006351400000000 ] - [ -0.0004388000000000, -0.0000202200000000, 0.0006624100000000 ] - [ -0.0023808900000000, 0.0000109200000000, -0.0006342900000000 ] - [ -0.0023808900000000, -0.0000109200000000, -0.0006342900000000 ] - [ -0.0004388000000000, 0.0000202200000000, 0.0006624100000000 ] - [ -0.0002051800000000, 0.0000586700000000, 0.0004305400000000 ] - [ 0.0015826900000000, -0.0031537100000000, -0.0026377500000000 ] - [ 0.0021313100000000, -0.0031025200000000, 0.0016550100000000 ] - [ 0.0003252000000000, 0.0000140700000000, 0.0005393000000000 ] - [ 0.0021313100000000, 0.0031025200000000, 0.0016550100000000 ] - [ 0.0003252000000000, -0.0000140700000000, 0.0005393000000000 ] - [ -0.0002051800000000, -0.0000586700000000, 0.0004305400000000 ] - [ 0.0015826900000000, 0.0031537100000000, -0.0026377500000000 ] - [ -0.0006260900000000, 0.0000000000000000, -0.0000053100000000 ] - [ -0.0011126300000000, 0.0000000000000000, 0.0004529600000000 ] - [ 0.0001083700000000, 0.0000000000000000, -0.0004785000000000 ] - [ 0.0005950900000000, 0.0000000000000000, 0.0000293800000000 ] - [ 0.0000206600000000, 0.0000000000000000, 0.0006395100000000 ] - [ 0.0006028100000000, 0.0000000000000000, -0.0006394200000000 ] - [ 0.0033660800000000, -0.0000175400000000, 0.0006529800000000 ] - [ 0.0000798400000000, 0.0000191500000000, -0.0006498100000000 ] - [ 0.0000798400000000, -0.0000191500000000, -0.0006498100000000 ] - [ 0.0033660800000000, 0.0000175400000000, 0.0006529800000000 ] - [ -0.0046092000000000, 0.0104082400000000, -0.0028598700000000 ] - [ -0.0002998400000000, -0.0000404100000000, -0.0005046300000000 ] - [ 0.0002282500000000, 0.0000044600000000, -0.0004601300000000 ] - [ -0.0040927300000000, 0.0103790600000000, 0.0038253700000000 ] - [ 0.0002282500000000, -0.0000044600000000, -0.0004601300000000 ] - [ -0.0040927300000000, -0.0103790600000000, 0.0038253700000000 ] - [ -0.0046092000000000, -0.0104082400000000, -0.0028598700000000 ] - [ -0.0002998400000000, 0.0000404100000000, -0.0005046300000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002004900000000, 0.0015571900000000, 0.0002121700000000 ] - [ 0.0008981800000000, 0.0320552000000000, -0.0007806300000000 ] - [ -0.0008981800000000, 0.0320552000000000, -0.0007806300000000 ] - [ -0.0002004900000000, 0.0015571900000000, 0.0002121700000000 ] - [ 0.0007251800000000, -0.0001605700000000, -0.0059730500000000 ] - [ 0.0000779400000000, 0.0003068800000000, -0.0016728900000000 ] - [ 0.0000779900000000, 0.0003077400000000, 0.0016709500000000 ] - [ -0.0000779900000000, 0.0003077400000000, 0.0016709500000000 ] - [ 0.0000000000000000, -0.0008494300000000, -0.0013604500000000 ] - [ 0.0000000000000000, -0.0022538300000000, -0.0019827500000000 ] - [ 0.0000000000000000, -0.0026310400000000, 0.0026051200000000 ] - [ 0.0000000000000000, -0.0004715000000000, 0.0007365700000000 ] - [ -0.0020869800000000, -0.0012228700000000, 0.0037814900000000 ] - [ 0.0101601000000000, -0.0146195800000000, 0.0053264000000000 ] - [ 0.0098440300000000, -0.0144814600000000, -0.0046211800000000 ] - [ -0.0101601000000000, -0.0146195800000000, 0.0053264000000000 ] - [ 0.0020869800000000, -0.0012228700000000, 0.0037814900000000 ] - [ 0.0024192900000000, -0.0013904200000000, -0.0044736700000000 ] - [ -0.0098440300000000, -0.0144814600000000, -0.0046211800000000 ] - [ 0.0000000000000000, -0.0066136600000000, -0.0181972500000000 ] - [ 0.0000000000000000, -0.0074050800000000, 0.0181545200000000 ] - [ 0.0000000000000000, 0.0005817500000000, -0.0008076300000000 ] - [ 0.0000000000000000, 0.0012106700000000, 0.0008244900000000 ] - [ 0.0002081600000000, 0.0006083600000000, -0.0002979600000000 ] - [ 0.0013909100000000, 0.0054117700000000, 0.0019296600000000 ] - [ 0.0006922200000000, 0.0044118000000000, -0.0010025600000000 ] - [ -0.0004891500000000, 0.0015573100000000, -0.0006015400000000 ] - [ -0.0013909100000000, 0.0054117700000000, 0.0019296600000000 ] - [ -0.0002081600000000, 0.0006083600000000, -0.0002979600000000 ] - [ 0.0004891500000000, 0.0015573100000000, -0.0006015400000000 ] - [ -0.0006922200000000, 0.0044118000000000, -0.0010025600000000 ] - [ 0.0000000000000000, 0.1820802700000000, 0.1117521100000000 ] - [ 0.0000000000000000, 0.0059104500000000, 0.0042426700000000 ] - [ 0.0000000000000000, 0.0059050500000000, -0.0043218800000000 ] - [ 0.0000000000000000, 0.1910070400000000, -0.1195805200000000 ] - [ -0.0024192900000000, -0.0013904200000000, -0.0044736700000000 ] - [ 0.0001996100000000, -0.0023089600000000, 0.0002102600000000 ] - [ 0.0002020400000000, -0.0007240100000000, -0.0002153000000000 ] - [ -0.0002020400000000, -0.0007240100000000, -0.0002153000000000 ] - [ -0.0001996100000000, -0.0023089600000000, 0.0002102600000000 ] - [ -0.0000779400000000, 0.0003068800000000, -0.0016728900000000 ] - [ -0.0007251800000000, -0.0001605700000000, -0.0059730500000000 ] - [ -0.0007172100000000, -0.0001641700000000, 0.0059468200000000 ] - [ 0.0007172100000000, -0.0001641700000000, 0.0059468200000000 ] - [ 0.0000000000000000, 0.0004308500000000, -0.0023299500000000 ] - [ 0.0000000000000000, 0.0004610100000000, 0.0000764400000000 ] - [ 0.0000000000000000, 0.0000852000000000, 0.0005464900000000 ] - [ 0.0000000000000000, 0.0007972900000000, 0.0016965900000000 ] - [ -0.0008232300000000, -0.0003065200000000, 0.0015189300000000 ] - [ 0.0002113100000000, -0.0000712400000000, 0.0004102800000000 ] - [ -0.0001141300000000, 0.0000909200000000, 0.0002747400000000 ] - [ -0.0002113100000000, -0.0000712400000000, 0.0004102800000000 ] - [ 0.0008232300000000, -0.0003065200000000, 0.0015189300000000 ] - [ 0.0011509000000000, -0.0004630000000000, -0.0022100700000000 ] - [ 0.0001141300000000, 0.0000909200000000, 0.0002747400000000 ] - [ 0.0000000000000000, 0.0000162800000000, -0.0011119100000000 ] - [ 0.0000000000000000, -0.0008302400000000, 0.0011056200000000 ] - [ 0.0000000000000000, -0.0033050000000000, -0.0008082400000000 ] - [ 0.0000000000000000, -0.0009589100000000, 0.0008065300000000 ] - [ 0.0010168800000000, -0.0095210700000000, -0.0037869300000000 ] - [ 0.0001246000000000, -0.0020036400000000, -0.0005897600000000 ] - [ -0.0005727100000000, -0.0029496400000000, 0.0014864800000000 ] - [ 0.0003202900000000, -0.0085678000000000, 0.0028842900000000 ] - [ -0.0001246000000000, -0.0020036400000000, -0.0005897600000000 ] - [ -0.0010168800000000, -0.0095210700000000, -0.0037869300000000 ] - [ -0.0003202900000000, -0.0085678000000000, 0.0028842900000000 ] - [ 0.0005727100000000, -0.0029496400000000, 0.0014864800000000 ] - [ 0.0000000000000000, -0.0009885100000000, -0.0003645700000000 ] - [ 0.0000000000000000, -0.0021557200000000, -0.0003876100000000 ] - [ 0.0000000000000000, -0.0021521900000000, 0.0003060300000000 ] - [ 0.0000000000000000, -0.0009860100000000, 0.0004390100000000 ] - [ -0.0011509000000000, -0.0004630000000000, -0.0022100700000000 ] - [ -0.0006162100000000, -0.0052202800000000, 0.0000229200000000 ] - [ -0.0006115200000000, -0.0016497900000000, -0.0000160400000000 ] - [ 0.0006115200000000, -0.0016497900000000, -0.0000160400000000 ] - [ 0.0006162100000000, -0.0052202800000000, 0.0000229200000000 ] - [ 0.0000000000000000, -0.5026437499999999, 0.0099552700000000 ] - [ 0.0000000000000000, -0.0089571700000000, -0.0006403100000000 ] - [ 0.0000000000000000, -0.0025845900000000, 0.0168899600000000 ] - [ 0.0000000000000000, 0.0608017600000000, -0.0251351000000000 ] - [ 0.0000000000000000, 0.0605076800000000, 0.0234455400000000 ] - [ 0.0000000000000000, -0.0025336800000000, -0.0155837000000000 ] - [ 0.0006739400000000, 0.0025833000000000, -0.0030495000000000 ] - [ -0.0058376600000000, 0.0111298400000000, -0.0112543800000000 ] - [ -0.0053393300000000, 0.0112019500000000, 0.0103137700000000 ] - [ 0.0011999400000000, 0.0025350900000000, 0.0040168100000000 ] - [ 0.0058376600000000, 0.0111298400000000, -0.0112543800000000 ] - [ -0.0006739400000000, 0.0025833000000000, -0.0030495000000000 ] - [ -0.0011999400000000, 0.0025350900000000, 0.0040168100000000 ] - [ 0.0053393300000000, 0.0112019500000000, 0.0103137700000000 ] - [ -0.0006123200000000, 0.0033244100000000, 0.0000186200000000 ] - [ -0.0006117300000000, 0.0113235000000000, -0.0000125100000000 ] - [ 0.0006117300000000, 0.0113235000000000, -0.0000125100000000 ] - [ 0.0006123200000000, 0.0033244100000000, 0.0000186200000000 ] - [ 0.0000000000000000, 0.0014793300000000, 0.0006471100000000 ] - [ 0.0000000000000000, 0.0035342300000000, -0.0006375200000000 ] - [ 0.0000000000000000, 0.0024455600000000, 0.0025278200000000 ] - [ 0.0000000000000000, 0.0008618100000000, -0.0014475900000000 ] - [ 0.0000000000000000, 0.0008041000000000, 0.0001558600000000 ] - [ 0.0000000000000000, 0.0025083400000000, -0.0012215900000000 ] - [ 0.0013908100000000, -0.0033634600000000, -0.0063215200000000 ] - [ -0.0002418200000000, -0.0011833500000000, -0.0013970600000000 ] - [ 0.0002823700000000, -0.0011282200000000, 0.0004348800000000 ] - [ 0.0019259900000000, -0.0034593400000000, 0.0073195000000000 ] - [ 0.0002418200000000, -0.0011833500000000, -0.0013970600000000 ] - [ -0.0013908100000000, -0.0033634600000000, -0.0063215200000000 ] - [ -0.0019259900000000, -0.0034593400000000, 0.0073195000000000 ] - [ -0.0002823700000000, -0.0011282200000000, 0.0004348800000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014863000000000, 0.0000000000000000, -0.0029349400000000 ] - [ -0.1094602300000000, 0.0000000000000000, 0.1046364400000000 ] - [ 0.1094602300000000, 0.0000000000000000, 0.1046364400000000 ] - [ 0.0014863000000000, 0.0000000000000000, -0.0029349400000000 ] - [ 0.0012162700000000, -0.0061255500000000, 0.0086592400000000 ] - [ 0.0002036900000000, 0.0005505300000000, -0.0027806300000000 ] - [ -0.0002036900000000, -0.0005505300000000, -0.0027806300000000 ] - [ 0.0002036900000000, -0.0005505300000000, -0.0027806300000000 ] - [ 0.0000000000000000, -0.0005592800000000, -0.0013285900000000 ] - [ 0.0000000000000000, -0.0003106500000000, 0.0042356000000000 ] - [ 0.0000000000000000, 0.0003106500000000, 0.0042356000000000 ] - [ 0.0000000000000000, 0.0005592800000000, -0.0013285900000000 ] - [ 0.0018933300000000, 0.0016685500000000, -0.0029704300000000 ] - [ 0.0100677800000000, -0.0116183100000000, 0.0079810100000000 ] - [ -0.0100677800000000, 0.0116183100000000, 0.0079810100000000 ] - [ -0.0100677800000000, -0.0116183100000000, 0.0079810100000000 ] - [ -0.0018933300000000, 0.0016685500000000, -0.0029704300000000 ] - [ 0.0018933300000000, -0.0016685500000000, -0.0029704300000000 ] - [ 0.0100677800000000, 0.0116183100000000, 0.0079810100000000 ] - [ 0.0000000000000000, -0.0041344500000000, -0.0060355900000000 ] - [ 0.0000000000000000, 0.0041344500000000, -0.0060355900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020440100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048952800000000 ] - [ 0.0004089600000000, -0.0013058300000000, -0.0020697300000000 ] - [ 0.0010910300000000, -0.0109536800000000, -0.0072896700000000 ] - [ -0.0010910300000000, 0.0109536800000000, -0.0072896700000000 ] - [ -0.0004089600000000, 0.0013058300000000, -0.0020697300000000 ] - [ -0.0010910300000000, -0.0109536800000000, -0.0072896700000000 ] - [ -0.0004089600000000, -0.0013058300000000, -0.0020697300000000 ] - [ 0.0004089600000000, 0.0013058300000000, -0.0020697300000000 ] - [ 0.0010910300000000, 0.0109536800000000, -0.0072896700000000 ] - [ 0.0000000000000000, 0.1121745700000000, 0.1130163400000000 ] - [ 0.0000000000000000, 0.0000035800000000, -0.0031833900000000 ] - [ 0.0000000000000000, -0.0000035800000000, -0.0031833900000000 ] - [ 0.0000000000000000, -0.1121745700000000, 0.1130163400000000 ] - [ -0.0018933300000000, -0.0016685500000000, -0.0029704300000000 ] - [ 0.0012685600000000, 0.0000000000000000, 0.0026598700000000 ] - [ 0.0011905100000000, 0.0000000000000000, -0.0021666400000000 ] - [ -0.0011905100000000, 0.0000000000000000, -0.0021666400000000 ] - [ -0.0012685600000000, 0.0000000000000000, 0.0026598700000000 ] - [ -0.0002036900000000, 0.0005505300000000, -0.0027806300000000 ] - [ -0.0012162700000000, -0.0061255500000000, 0.0086592400000000 ] - [ 0.0012162700000000, 0.0061255500000000, 0.0086592400000000 ] - [ -0.0012162700000000, 0.0061255500000000, 0.0086592400000000 ] - [ 0.0000000000000000, -0.0044331200000000, -0.0003163300000000 ] - [ 0.0000000000000000, 0.0000664800000000, -0.0009563300000000 ] - [ 0.0000000000000000, -0.0000664800000000, -0.0009563300000000 ] - [ 0.0000000000000000, 0.0044331200000000, -0.0003163300000000 ] - [ 0.0020420400000000, 0.0038521600000000, -0.0023500300000000 ] - [ -0.0008085400000000, 0.0005236900000000, -0.0018782100000000 ] - [ 0.0008085400000000, -0.0005236900000000, -0.0018782100000000 ] - [ 0.0008085400000000, 0.0005236900000000, -0.0018782100000000 ] - [ -0.0020420400000000, 0.0038521600000000, -0.0023500300000000 ] - [ 0.0020420400000000, -0.0038521600000000, -0.0023500300000000 ] - [ -0.0008085400000000, -0.0005236900000000, -0.0018782100000000 ] - [ 0.0000000000000000, -0.0001911400000000, -0.0044954200000000 ] - [ 0.0000000000000000, 0.0001911400000000, -0.0044954200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005678000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000178200000000 ] - [ 0.0006151700000000, 0.0007489300000000, 0.0026608500000000 ] - [ 0.0003202900000000, -0.0004326800000000, -0.0006301300000000 ] - [ -0.0003202900000000, 0.0004326800000000, -0.0006301300000000 ] - [ -0.0006151700000000, -0.0007489300000000, 0.0026608500000000 ] - [ -0.0003202900000000, -0.0004326800000000, -0.0006301300000000 ] - [ -0.0006151700000000, 0.0007489300000000, 0.0026608500000000 ] - [ 0.0006151700000000, -0.0007489300000000, 0.0026608500000000 ] - [ 0.0003202900000000, 0.0004326800000000, -0.0006301300000000 ] - [ 0.0000000000000000, -0.0010043500000000, -0.0017068300000000 ] - [ 0.0000000000000000, 0.0020633700000000, 0.0003293600000000 ] - [ 0.0000000000000000, -0.0020633700000000, 0.0003293600000000 ] - [ 0.0000000000000000, 0.0010043500000000, -0.0017068300000000 ] - [ -0.0020420400000000, -0.0038521600000000, -0.0023500300000000 ] - [ -0.0243330000000000, 0.0000000000000000, 0.0356183000000000 ] - [ 0.0000183800000000, 0.0000000000000000, 0.0041325900000000 ] - [ -0.0000183800000000, 0.0000000000000000, 0.0041325900000000 ] - [ 0.0243330000000000, 0.0000000000000000, 0.0356183000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4879519900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060262700000000 ] - [ 0.0000000000000000, 0.0030766900000000, 0.0081132500000000 ] - [ 0.0000000000000000, -0.0376651400000000, 0.0058063200000000 ] - [ 0.0000000000000000, 0.0376651400000000, 0.0058063200000000 ] - [ 0.0000000000000000, -0.0030766900000000, 0.0081132500000000 ] - [ -0.0009650700000000, -0.0011706600000000, 0.0041169100000000 ] - [ -0.0044672300000000, -0.0002255800000000, -0.0160523000000000 ] - [ 0.0044672300000000, 0.0002255800000000, -0.0160523000000000 ] - [ 0.0009650700000000, 0.0011706600000000, 0.0041169100000000 ] - [ 0.0044672300000000, -0.0002255800000000, -0.0160523000000000 ] - [ 0.0009650700000000, -0.0011706600000000, 0.0041169100000000 ] - [ -0.0009650700000000, 0.0011706600000000, 0.0041169100000000 ] - [ -0.0044672300000000, 0.0002255800000000, -0.0160523000000000 ] - [ -0.0009056100000000, 0.0000000000000000, 0.0025744500000000 ] - [ -0.0006352100000000, 0.0000000000000000, -0.0040532800000000 ] - [ 0.0006352100000000, 0.0000000000000000, -0.0040532800000000 ] - [ 0.0009056100000000, 0.0000000000000000, 0.0025744500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041837800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039002600000000 ] - [ 0.0000000000000000, 0.0041959100000000, 0.0054637400000000 ] - [ 0.0000000000000000, -0.0002748500000000, 0.0046193200000000 ] - [ 0.0000000000000000, 0.0002748500000000, 0.0046193200000000 ] - [ 0.0000000000000000, -0.0041959100000000, 0.0054637400000000 ] - [ -0.0016608000000000, -0.0159593000000000, -0.0008132600000000 ] - [ -0.0000216500000000, -0.0004929700000000, 0.0034101500000000 ] - [ 0.0000216500000000, 0.0004929700000000, 0.0034101500000000 ] - [ 0.0016608000000000, 0.0159593000000000, -0.0008132600000000 ] - [ 0.0000216500000000, -0.0004929700000000, 0.0034101500000000 ] - [ 0.0016608000000000, -0.0159593000000000, -0.0008132600000000 ] - [ -0.0016608000000000, 0.0159593000000000, -0.0008132600000000 ] - [ -0.0000216500000000, 0.0004929700000000, 0.0034101500000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0018899700000000, 0.0000000000000000, 0.0033709900000000 ] - [ 0.1052899600000000, 0.0000000000000000, -0.1031895400000000 ] - [ -0.1052899600000000, 0.0000000000000000, -0.1031895400000000 ] - [ -0.0018899700000000, 0.0000000000000000, 0.0033709900000000 ] - [ -0.0012136900000000, 0.0061240700000000, -0.0086462900000000 ] - [ -0.0002035700000000, -0.0005500100000000, 0.0027840600000000 ] - [ 0.0002035700000000, 0.0005500100000000, 0.0027840600000000 ] - [ -0.0002035700000000, 0.0005500100000000, 0.0027840600000000 ] - [ 0.0000000000000000, 0.0001861200000000, 0.0007099500000000 ] - [ 0.0000000000000000, 0.0006896800000000, -0.0036141800000000 ] - [ 0.0000000000000000, -0.0006896800000000, -0.0036141800000000 ] - [ 0.0000000000000000, -0.0001861200000000, 0.0007099500000000 ] - [ -0.0015673000000000, -0.0015075000000000, 0.0022857200000000 ] - [ -0.0097228800000000, 0.0114281800000000, -0.0073004300000000 ] - [ 0.0097228800000000, -0.0114281800000000, -0.0073004300000000 ] - [ 0.0097228800000000, 0.0114281800000000, -0.0073004300000000 ] - [ 0.0015673000000000, -0.0015075000000000, 0.0022857200000000 ] - [ -0.0015673000000000, 0.0015075000000000, 0.0022857200000000 ] - [ -0.0097228800000000, -0.0114281800000000, -0.0073004300000000 ] - [ 0.0000000000000000, 0.0049963600000000, 0.0060018400000000 ] - [ 0.0000000000000000, -0.0049963600000000, 0.0060018400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004396700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065743900000000 ] - [ 0.0002885300000000, 0.0003616700000000, 0.0011701000000000 ] - [ -0.0003614200000000, 0.0119074400000000, 0.0082144800000000 ] - [ 0.0003614200000000, -0.0119074400000000, 0.0082144800000000 ] - [ -0.0002885300000000, -0.0003616700000000, 0.0011701000000000 ] - [ 0.0003614200000000, 0.0119074400000000, 0.0082144800000000 ] - [ -0.0002885300000000, 0.0003616700000000, 0.0011701000000000 ] - [ 0.0002885300000000, -0.0003616700000000, 0.0011701000000000 ] - [ -0.0003614200000000, -0.0119074400000000, 0.0082144800000000 ] - [ 0.0000000000000000, -0.1170669500000000, -0.1149521300000000 ] - [ 0.0000000000000000, -0.0000111800000000, 0.0031233400000000 ] - [ 0.0000000000000000, 0.0000111800000000, 0.0031233400000000 ] - [ 0.0000000000000000, 0.1170669500000000, -0.1149521300000000 ] - [ 0.0015673000000000, 0.0015075000000000, 0.0022857200000000 ] - [ -0.0008672600000000, 0.0000000000000000, -0.0022288000000000 ] - [ -0.0007932900000000, 0.0000000000000000, 0.0017430200000000 ] - [ 0.0007932900000000, 0.0000000000000000, 0.0017430200000000 ] - [ 0.0008672600000000, 0.0000000000000000, -0.0022288000000000 ] - [ 0.0002035700000000, -0.0005500100000000, 0.0027840600000000 ] - [ 0.0012136900000000, 0.0061240700000000, -0.0086462900000000 ] - [ -0.0012136900000000, -0.0061240700000000, -0.0086462900000000 ] - [ 0.0012136900000000, -0.0061240700000000, -0.0086462900000000 ] - [ 0.0000000000000000, 0.0040536800000000, -0.0003016000000000 ] - [ 0.0000000000000000, 0.0003097600000000, 0.0015775500000000 ] - [ 0.0000000000000000, -0.0003097600000000, 0.0015775500000000 ] - [ 0.0000000000000000, -0.0040536800000000, -0.0003016000000000 ] - [ -0.0017141500000000, -0.0036842600000000, 0.0016675900000000 ] - [ 0.0011399400000000, -0.0006930100000000, 0.0025690300000000 ] - [ -0.0011399400000000, 0.0006930100000000, 0.0025690300000000 ] - [ -0.0011399400000000, -0.0006930100000000, 0.0025690300000000 ] - [ 0.0017141500000000, -0.0036842600000000, 0.0016675900000000 ] - [ -0.0017141500000000, 0.0036842600000000, 0.0016675900000000 ] - [ 0.0011399400000000, 0.0006930100000000, 0.0025690300000000 ] - [ 0.0000000000000000, 0.0010326400000000, 0.0045038800000000 ] - [ 0.0000000000000000, -0.0010326400000000, 0.0045038800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021760200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016277100000000 ] - [ 0.0000820400000000, -0.0016916300000000, -0.0035602300000000 ] - [ 0.0003774500000000, 0.0013829600000000, 0.0015342400000000 ] - [ -0.0003774500000000, -0.0013829600000000, 0.0015342400000000 ] - [ -0.0000820400000000, 0.0016916300000000, -0.0035602300000000 ] - [ -0.0003774500000000, 0.0013829600000000, 0.0015342400000000 ] - [ -0.0000820400000000, -0.0016916300000000, -0.0035602300000000 ] - [ 0.0000820400000000, 0.0016916300000000, -0.0035602300000000 ] - [ 0.0003774500000000, -0.0013829600000000, 0.0015342400000000 ] - [ 0.0000000000000000, 0.0010005700000000, 0.0017831700000000 ] - [ 0.0000000000000000, -0.0020558000000000, -0.0003988700000000 ] - [ 0.0000000000000000, 0.0020558000000000, -0.0003988700000000 ] - [ 0.0000000000000000, -0.0010005700000000, 0.0017831700000000 ] - [ 0.0017141500000000, 0.0036842600000000, 0.0016675900000000 ] - [ 0.0228099800000000, 0.0000000000000000, -0.0356102000000000 ] - [ -0.0012431400000000, 0.0000000000000000, -0.0041732300000000 ] - [ 0.0012431400000000, 0.0000000000000000, -0.0041732300000000 ] - [ -0.0228099800000000, 0.0000000000000000, -0.0356102000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4893759800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073364100000000 ] - [ 0.0000000000000000, -0.0031523500000000, -0.0068171600000000 ] - [ 0.0000000000000000, 0.0379333500000000, -0.0070550600000000 ] - [ 0.0000000000000000, -0.0379333500000000, -0.0070550600000000 ] - [ 0.0000000000000000, 0.0031523500000000, -0.0068171600000000 ] - [ 0.0004410700000000, 0.0012242500000000, -0.0031550800000000 ] - [ 0.0039413200000000, 0.0001890200000000, 0.0150809100000000 ] - [ -0.0039413200000000, -0.0001890200000000, 0.0150809100000000 ] - [ -0.0004410700000000, -0.0012242500000000, -0.0031550800000000 ] - [ -0.0039413200000000, 0.0001890200000000, 0.0150809100000000 ] - [ -0.0004410700000000, 0.0012242500000000, -0.0031550800000000 ] - [ 0.0004410700000000, -0.0012242500000000, -0.0031550800000000 ] - [ 0.0039413200000000, -0.0001890200000000, 0.0150809100000000 ] - [ -0.0003169500000000, 0.0000000000000000, -0.0025487000000000 ] - [ -0.0005880900000000, 0.0000000000000000, 0.0040194700000000 ] - [ 0.0005880900000000, 0.0000000000000000, 0.0040194700000000 ] - [ 0.0003169500000000, 0.0000000000000000, -0.0025487000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029055500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026082600000000 ] - [ 0.0000000000000000, -0.0042404900000000, -0.0041730000000000 ] - [ 0.0000000000000000, 0.0003198300000000, -0.0059295600000000 ] - [ 0.0000000000000000, -0.0003198300000000, -0.0059295600000000 ] - [ 0.0000000000000000, 0.0042404900000000, -0.0041730000000000 ] - [ 0.0011280400000000, 0.0159939100000000, 0.0017655000000000 ] - [ -0.0005055500000000, 0.0004478700000000, -0.0043821900000000 ] - [ 0.0005055500000000, -0.0004478700000000, -0.0043821900000000 ] - [ -0.0011280400000000, -0.0159939100000000, 0.0017655000000000 ] - [ 0.0005055500000000, 0.0004478700000000, -0.0043821900000000 ] - [ -0.0011280400000000, 0.0159939100000000, 0.0017655000000000 ] - [ 0.0011280400000000, -0.0159939100000000, 0.0017655000000000 ] - [ -0.0005055500000000, -0.0004478700000000, -0.0043821900000000 ]- atom: 79 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020849700000000, 0.0007546500000000, 0.0014506000000000 ] - [ 0.0002484800000000, 0.0000201700000000, -0.0001504500000000 ] - [ -0.0001560400000000, -0.0000170600000000, -0.0002625600000000 ] - [ 0.0017155300000000, -0.0007401400000000, -0.0010647000000000 ] - [ -0.0000014700000000, -0.0000123000000000, 0.0000185300000000 ] - [ -0.0031407500000000, 0.0022207300000000, -0.0184586800000000 ] - [ -0.0000026700000000, 0.0002717800000000, 0.0002384200000000 ] - [ -0.0000031000000000, -0.0002706400000000, -0.0002388800000000 ] - [ -0.0317511200000000, -0.0001694900000000, -0.0002919800000000 ] - [ -0.0000607800000000, 0.0001928900000000, 0.0003123800000000 ] - [ -0.0004482000000000, -0.0001901900000000, 0.0003108700000000 ] - [ -0.0007937000000000, 0.0001905500000000, -0.0003130600000000 ] - [ 0.0003953500000000, 0.0003645000000000, -0.0005513600000000 ] - [ 0.0017373900000000, -0.0008082400000000, 0.0013455700000000 ] - [ -0.0001252100000000, 0.0000668400000000, 0.0003575500000000 ] - [ 0.0013771600000000, 0.0006272400000000, -0.0006257500000000 ] - [ 0.0000676600000000, -0.0001897100000000, -0.0001403800000000 ] - [ 0.1841238400000000, -0.0849365600000000, -0.0658216400000000 ] - [ 0.0001987900000000, 0.0001045100000000, 0.0003331800000000 ] - [ 0.0256938600000000, 0.0004607300000000, -0.0009725000000000 ] - [ 0.0001576800000000, -0.0004155600000000, 0.0000022300000000 ] - [ -0.0015967000000000, -0.0000030100000000, -0.0008119800000000 ] - [ -0.0000562900000000, 0.0000000700000000, 0.0008131500000000 ] - [ 0.0003763100000000, 0.0015328200000000, -0.0014092600000000 ] - [ 0.0003449700000000, 0.0004863300000000, 0.0004623100000000 ] - [ -0.0003516000000000, -0.0004787900000000, 0.0004390100000000 ] - [ -0.0004179000000000, 0.0000012600000000, -0.0003226600000000 ] - [ -0.0003534500000000, 0.0004624100000000, 0.0004409800000000 ] - [ -0.0003199400000000, -0.0024880500000000, 0.0005065300000000 ] - [ 0.0002786700000000, 0.0009452000000000, -0.0005820100000000 ] - [ 0.0003463700000000, -0.0004693200000000, 0.0004647900000000 ] - [ 0.0003492600000000, 0.0000166600000000, 0.0000651800000000 ] - [ 0.0000159400000000, 0.0000292000000000, -0.0000413100000000 ] - [ 0.0279170700000000, -0.0008868600000000, 0.0001939900000000 ] - [ 0.0001688800000000, 0.0000084100000000, 0.0000417500000000 ] - [ 0.1749797200000000, 0.0789024200000000, 0.0602621600000000 ] - [ 0.0001709200000000, 0.0000197600000000, 0.0001542800000000 ] - [ -0.0012478700000000, 0.0012777300000000, 0.0023516600000000 ] - [ -0.0016587800000000, -0.0012758400000000, -0.0027717900000000 ] - [ -0.0002404000000000, -0.0000201100000000, 0.0002659400000000 ] - [ -0.0031361700000000, -0.0022188700000000, 0.0184914000000000 ] - [ -0.0000013400000000, 0.0000127900000000, -0.0000184100000000 ] - [ -0.0000291900000000, 0.0000205500000000, 0.0000630600000000 ] - [ -0.0000275600000000, -0.0000205600000000, -0.0000578700000000 ] - [ 0.0000173400000000, -0.0001926500000000, -0.0003123600000000 ] - [ 0.0046565400000000, 0.0001915100000000, 0.0003139200000000 ] - [ 0.0003073500000000, -0.0001903400000000, 0.0003130700000000 ] - [ 0.0000455700000000, 0.0001898300000000, -0.0003117900000000 ] - [ 0.0001337700000000, 0.0000692800000000, -0.0003278100000000 ] - [ 0.0000636600000000, -0.0000041100000000, 0.0002201100000000 ] - [ -0.0016356400000000, 0.0004443200000000, 0.0032543600000000 ] - [ -0.0002584500000000, -0.0001640300000000, 0.0004682400000000 ] - [ -0.0001872500000000, 0.0000988200000000, -0.0003577100000000 ] - [ 0.0001542000000000, -0.0000797200000000, -0.0003402900000000 ] - [ -0.0013117500000000, -0.0002742800000000, -0.0025594000000000 ] - [ -0.0000249900000000, 0.0004171300000000, 0.0000001800000000 ] - [ -0.0004461300000000, -0.0004167000000000, 0.0000044400000000 ] - [ 0.0001147500000000, -0.0000003900000000, -0.0008129300000000 ] - [ 0.0045170800000000, 0.0000012500000000, 0.0008134000000000 ] - [ 0.0003478400000000, -0.0004213100000000, -0.0004909700000000 ] - [ -0.0029559100000000, 0.0159698400000000, 0.0091719400000000 ] - [ -0.0002539200000000, -0.0030591800000000, 0.0004342900000000 ] - [ -0.0003646300000000, 0.0004052200000000, -0.0002610500000000 ] - [ -0.0036606000000000, -0.0150298800000000, -0.0082726700000000 ] - [ -0.0003510600000000, -0.0005267200000000, -0.0004099600000000 ] - [ 0.0003351700000000, 0.0005387900000000, -0.0006389000000000 ] - [ 0.0004440000000000, 0.0021146900000000, 0.0004669000000000 ] - [ -0.0004906400000000, -0.0000028000000000, 0.0000437200000000 ] - [ -0.0000235400000000, 0.0000044300000000, -0.0000412300000000 ] - [ -0.0000235200000000, -0.0000045900000000, -0.0000414100000000 ] - [ -0.0007790400000000, 0.0000054600000000, 0.0000425700000000 ] - [ -0.0001679800000000, -0.0000896600000000, -0.0003482200000000 ] - [ -0.0005512100000000, -0.0000201000000000, -0.0000398100000000 ] - [ 0.0008649500000000, -0.0023002900000000, 0.0005117500000000 ] - [ 0.0020732100000000, 0.0023112100000000, -0.0005403700000000 ] - [ 0.0006706900000000, 0.0000200600000000, 0.0000720300000000 ] - [ -0.0004388200000000, -0.0000104600000000, 0.0006402600000000 ] - [ -0.0023806800000000, -0.0000129000000000, -0.0006534900000000 ] - [ -0.4604204400000000, 0.0068887000000000, 0.0064800700000000 ] - [ -0.0001800900000000, 0.0000258800000000, -0.0006486100000000 ] - [ -0.0012529100000000, -0.0000239000000000, -0.0006636900000000 ] - [ -0.0008588200000000, 0.0000199800000000, 0.0006472000000000 ] - [ 0.0004319800000000, -0.0013174300000000, 0.0006798600000000 ] - [ 0.0001894100000000, -0.0000987700000000, 0.0004094500000000 ] - [ 0.0003162600000000, 0.0000835900000000, -0.0005165100000000 ] - [ 0.0481520900000000, 0.0252493000000000, 0.0385412900000000 ] - [ 0.0007285400000000, 0.0000514700000000, -0.0013784000000000 ] - [ 0.0009603700000000, 0.0013649500000000, 0.0002873600000000 ] - [ 0.0478013300000000, -0.0255685300000000, -0.0378284500000000 ] - [ -0.0002100500000000, -0.0000309700000000, -0.0004479600000000 ] - [ -0.0048349100000000, -0.0076867600000000, -0.0052288600000000 ] - [ -0.0007050600000000, -0.0001296700000000, 0.0001458600000000 ] - [ 0.0005202000000000, 0.0001316200000000, -0.0001837500000000 ] - [ -0.0036053500000000, 0.0076686900000000, 0.0052573700000000 ] - [ 0.0033658500000000, -0.0000020800000000, 0.0006446600000000 ] - [ 0.0000800900000000, 0.0000001200000000, -0.0006469900000000 ] - [ 0.0000203500000000, -0.0000285700000000, 0.0006471200000000 ] - [ 0.0034499100000000, 0.0000258900000000, -0.0006525500000000 ] - [ 0.0002347100000000, -0.0000297100000000, -0.0006496300000000 ] - [ 0.0000496600000000, 0.0000280800000000, 0.0006443900000000 ] - [ -0.0003058600000000, 0.0000148900000000, 0.0004267300000000 ] - [ -0.0005324700000000, -0.0002427400000000, -0.0001467000000000 ] - [ -0.0041643700000000, 0.0040931700000000, -0.0100846100000000 ] - [ 0.0002467800000000, -0.0000191000000000, 0.0004974400000000 ] - [ -0.0000069800000000, 0.0001891900000000, -0.0008168100000000 ] - [ 0.0002185300000000, 0.0000384200000000, 0.0005335300000000 ] - [ -0.0002783700000000, -0.0000353500000000, 0.0004658500000000 ] - [ -0.0046793300000000, -0.0040210000000000, 0.0090962800000000 ]- atom: 79 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0136650100000000, -0.0070704600000000, 0.0190988100000000 ] - [ 0.0006062500000000, 0.0005610400000000, -0.0011301700000000 ] - [ -0.0006062500000000, 0.0005610400000000, -0.0011301700000000 ] - [ -0.0136650100000000, -0.0070704600000000, 0.0190988100000000 ] - [ 0.0000508100000000, -0.0002989400000000, -0.0003696800000000 ] - [ 0.0007641700000000, 0.0060210100000000, -0.0151269500000000 ] - [ -0.0004612300000000, -0.0027653600000000, -0.0003256100000000 ] - [ 0.0004612300000000, -0.0027653600000000, -0.0003256100000000 ] - [ 0.0000000000000000, -0.0023396300000000, -0.0055279600000000 ] - [ 0.0000000000000000, -0.0005023100000000, -0.0000349900000000 ] - [ 0.0000000000000000, 0.0000944900000000, 0.0010645900000000 ] - [ 0.0000000000000000, -0.0024384000000000, 0.0002009400000000 ] - [ -0.0029169000000000, -0.0054632500000000, 0.0015812900000000 ] - [ -0.0000346700000000, 0.0006995000000000, 0.0016186400000000 ] - [ 0.0009184700000000, -0.0012858000000000, -0.0011758200000000 ] - [ 0.0000346700000000, 0.0006995000000000, 0.0016186400000000 ] - [ 0.0029169000000000, -0.0054632500000000, 0.0015812900000000 ] - [ -0.0836488400000000, 0.0757350600000000, 0.0343927600000000 ] - [ -0.0009184700000000, -0.0012858000000000, -0.0011758200000000 ] - [ 0.0000000000000000, 0.0305717100000000, -0.0221505700000000 ] - [ 0.0000000000000000, -0.0031694800000000, -0.0041479000000000 ] - [ 0.0000000000000000, 0.0014492700000000, 0.0024202300000000 ] - [ 0.0000000000000000, 0.0002683100000000, 0.0004658400000000 ] - [ -0.0000349100000000, 0.0078964800000000, 0.0029494200000000 ] - [ 0.0003766100000000, 0.0005144100000000, 0.0003137400000000 ] - [ -0.0002415700000000, 0.0005485000000000, 0.0001325600000000 ] - [ -0.0005967700000000, -0.0030104300000000, 0.0033876800000000 ] - [ -0.0003766100000000, 0.0005144100000000, 0.0003137400000000 ] - [ 0.0000349100000000, 0.0078964800000000, 0.0029494200000000 ] - [ 0.0005967700000000, -0.0030104300000000, 0.0033876800000000 ] - [ 0.0002415700000000, 0.0005485000000000, 0.0001325600000000 ] - [ 0.0000000000000000, 0.0061996000000000, 0.0016778600000000 ] - [ 0.0000000000000000, -0.0210333300000000, -0.0024999600000000 ] - [ 0.0000000000000000, 0.2562830100000000, -0.0561004200000000 ] - [ 0.0000000000000000, 0.0003805500000000, -0.0021782200000000 ] - [ 0.0836488400000000, 0.0757350600000000, 0.0343927600000000 ] - [ 0.0003226400000000, -0.0003779700000000, 0.0004546200000000 ] - [ 0.0015071400000000, -0.0019998100000000, -0.0029210000000000 ] - [ -0.0015071400000000, -0.0019998100000000, -0.0029210000000000 ] - [ -0.0003226400000000, -0.0003779700000000, 0.0004546200000000 ] - [ -0.0007641700000000, 0.0060210100000000, -0.0151269500000000 ] - [ -0.0000508100000000, -0.0002989400000000, -0.0003696800000000 ] - [ 0.0001571200000000, 0.0006134100000000, 0.0009827000000000 ] - [ -0.0001571200000000, 0.0006134100000000, 0.0009827000000000 ] - [ 0.0000000000000000, -0.0002813500000000, -0.0003621800000000 ] - [ 0.0000000000000000, 0.0032390400000000, -0.0013583800000000 ] - [ 0.0000000000000000, -0.0016310500000000, 0.0008379400000000 ] - [ 0.0000000000000000, 0.0005501500000000, -0.0002181400000000 ] - [ 0.0003333300000000, 0.0003970100000000, -0.0005313300000000 ] - [ 0.0012459700000000, -0.0020288200000000, 0.0015884000000000 ] - [ 0.0000492100000000, 0.0015040600000000, -0.0013266800000000 ] - [ -0.0012459700000000, -0.0020288200000000, 0.0015884000000000 ] - [ -0.0003333300000000, 0.0003970100000000, -0.0005313300000000 ] - [ 0.0002905600000000, -0.0003398500000000, -0.0004027000000000 ] - [ -0.0000492100000000, 0.0015040600000000, -0.0013266800000000 ] - [ 0.0000000000000000, -0.0002433600000000, 0.0004715200000000 ] - [ 0.0000000000000000, -0.0002890600000000, -0.0012596800000000 ] - [ 0.0000000000000000, -0.0004838200000000, -0.0006318100000000 ] - [ 0.0000000000000000, -0.0031923600000000, -0.0006135100000000 ] - [ 0.0005156300000000, -0.0020613100000000, -0.0006564300000000 ] - [ 0.0010229500000000, -0.0083936700000000, -0.0051602500000000 ] - [ -0.0012769900000000, -0.0078111700000000, 0.0016079900000000 ] - [ -0.0002878900000000, -0.0002345100000000, 0.0004434000000000 ] - [ -0.0010229500000000, -0.0083936700000000, -0.0051602500000000 ] - [ -0.0005156300000000, -0.0020613100000000, -0.0006564300000000 ] - [ 0.0002878900000000, -0.0002345100000000, 0.0004434000000000 ] - [ 0.0012769900000000, -0.0078111700000000, 0.0016079900000000 ] - [ 0.0000000000000000, -0.0032486800000000, -0.0015210400000000 ] - [ 0.0000000000000000, -0.0003012200000000, -0.0002677500000000 ] - [ 0.0000000000000000, -0.0008424200000000, 0.0002619700000000 ] - [ 0.0000000000000000, 0.0002609200000000, -0.0010659200000000 ] - [ -0.0002905600000000, -0.0003398500000000, -0.0004027000000000 ] - [ -0.0007998200000000, -0.0007944500000000, 0.0010755700000000 ] - [ -0.0068627300000000, -0.0044052800000000, -0.0153325700000000 ] - [ 0.0068627300000000, -0.0044052800000000, -0.0153325700000000 ] - [ 0.0007998200000000, -0.0007944500000000, 0.0010755700000000 ] - [ 0.0000000000000000, -0.0025724900000000, 0.0037565100000000 ] - [ 0.0000000000000000, 0.0608976000000000, -0.0385645000000000 ] - [ 0.0000000000000000, -0.4857313700000000, 0.0055909000000000 ] - [ 0.0000000000000000, 0.0025303400000000, 0.0042050400000000 ] - [ 0.0000000000000000, -0.0054232900000000, -0.0048018900000000 ] - [ 0.0000000000000000, 0.0169457800000000, 0.0042072800000000 ] - [ 0.0009334500000000, 0.0089965900000000, -0.0015491500000000 ] - [ -0.0003851400000000, -0.0004572700000000, -0.0026639000000000 ] - [ -0.0001970700000000, 0.0022765600000000, 0.0007134300000000 ] - [ 0.0162995400000000, 0.0112489000000000, 0.0260960200000000 ] - [ 0.0003851400000000, -0.0004572700000000, -0.0026639000000000 ] - [ -0.0009334500000000, 0.0089965900000000, -0.0015491500000000 ] - [ -0.0162995400000000, 0.0112489000000000, 0.0260960200000000 ] - [ 0.0001970700000000, 0.0022765600000000, 0.0007134300000000 ] - [ -0.0012212600000000, 0.0111455400000000, 0.0043755200000000 ] - [ -0.0006961000000000, 0.0016908700000000, -0.0006549400000000 ] - [ 0.0006961000000000, 0.0016908700000000, -0.0006549400000000 ] - [ 0.0012212600000000, 0.0111455400000000, 0.0043755200000000 ] - [ 0.0000000000000000, 0.0024825000000000, 0.0048530900000000 ] - [ 0.0000000000000000, 0.0008358100000000, -0.0009375500000000 ] - [ 0.0000000000000000, 0.0009886700000000, 0.0002934300000000 ] - [ 0.0000000000000000, -0.0006361100000000, 0.0013097400000000 ] - [ 0.0000000000000000, 0.0040424500000000, -0.0015051900000000 ] - [ 0.0000000000000000, -0.0001055600000000, 0.0016523400000000 ] - [ -0.0003683400000000, -0.0013073100000000, 0.0001189400000000 ] - [ -0.0006400600000000, 0.0051263500000000, -0.0020122200000000 ] - [ 0.0012461500000000, -0.0118205900000000, 0.0059213300000000 ] - [ 0.0003143400000000, 0.0001734900000000, 0.0007257700000000 ] - [ 0.0006400600000000, 0.0051263500000000, -0.0020122200000000 ] - [ 0.0003683400000000, -0.0013073100000000, 0.0001189400000000 ] - [ -0.0003143400000000, 0.0001734900000000, 0.0007257700000000 ] - [ -0.0012461500000000, -0.0118205900000000, 0.0059213300000000 ]- atom: 79 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0132425100000000, 0.0070553600000000, -0.0186334700000000 ] - [ -0.0002018000000000, -0.0005559400000000, 0.0007059200000000 ] - [ 0.0002018000000000, -0.0005559400000000, 0.0007059200000000 ] - [ 0.0132425100000000, 0.0070553600000000, -0.0186334700000000 ] - [ -0.0000509700000000, 0.0003004400000000, 0.0003661100000000 ] - [ -0.0007639200000000, -0.0060242400000000, 0.0150797000000000 ] - [ 0.0004614900000000, 0.0027670700000000, 0.0003322100000000 ] - [ -0.0004614900000000, 0.0027670700000000, 0.0003322100000000 ] - [ 0.0000000000000000, 0.0019144000000000, 0.0048708100000000 ] - [ 0.0000000000000000, 0.0008831900000000, 0.0006568000000000 ] - [ 0.0000000000000000, -0.0004753700000000, -0.0004355200000000 ] - [ 0.0000000000000000, 0.0028140300000000, -0.0008239500000000 ] - [ 0.0032416500000000, 0.0056272400000000, -0.0022668300000000 ] - [ 0.0003868400000000, -0.0008881800000000, -0.0008886300000000 ] - [ -0.0012412900000000, 0.0014511800000000, 0.0018592800000000 ] - [ -0.0003868400000000, -0.0008881800000000, -0.0008886300000000 ] - [ -0.0032416500000000, 0.0056272400000000, -0.0022668300000000 ] - [ 0.0861080000000000, -0.0759387400000000, -0.0360111800000000 ] - [ 0.0012412900000000, 0.0014511800000000, 0.0018592800000000 ] - [ 0.0000000000000000, -0.0293257500000000, 0.0203623300000000 ] - [ 0.0000000000000000, 0.0023260400000000, 0.0041393000000000 ] - [ 0.0000000000000000, -0.0014440500000000, -0.0040336200000000 ] - [ 0.0000000000000000, -0.0002661500000000, 0.0011521600000000 ] - [ 0.0007298100000000, -0.0088231200000000, -0.0038431300000000 ] - [ 0.0003215700000000, 0.0004369900000000, 0.0005861700000000 ] - [ -0.0004553100000000, -0.0014928400000000, 0.0007668000000000 ] - [ -0.0001024200000000, 0.0039605400000000, -0.0042832900000000 ] - [ -0.0003215700000000, 0.0004369900000000, 0.0005861700000000 ] - [ -0.0007298100000000, -0.0088231200000000, -0.0038431300000000 ] - [ 0.0001024200000000, 0.0039605400000000, -0.0042832900000000 ] - [ 0.0004553100000000, -0.0014928400000000, 0.0007668000000000 ] - [ 0.0000000000000000, -0.0061513500000000, -0.0015712100000000 ] - [ 0.0000000000000000, 0.0210432500000000, 0.0024375200000000 ] - [ 0.0000000000000000, -0.2399136900000000, 0.0510569300000000 ] - [ 0.0000000000000000, -0.0003641100000000, 0.0022458500000000 ] - [ -0.0861080000000000, -0.0759387400000000, -0.0360111800000000 ] - [ 0.0000835700000000, 0.0003754900000000, -0.0000289900000000 ] - [ -0.0011057100000000, 0.0019976500000000, 0.0025032500000000 ] - [ 0.0011057100000000, 0.0019976500000000, 0.0025032500000000 ] - [ -0.0000835700000000, 0.0003754900000000, -0.0000289900000000 ] - [ 0.0007639200000000, -0.0060242400000000, 0.0150797000000000 ] - [ 0.0000509700000000, 0.0003004400000000, 0.0003661100000000 ] - [ -0.0001576300000000, -0.0006125100000000, -0.0009729800000000 ] - [ 0.0001576300000000, -0.0006125100000000, -0.0009729800000000 ] - [ 0.0000000000000000, -0.0000990300000000, -0.0002625200000000 ] - [ 0.0000000000000000, -0.0028533600000000, 0.0019732400000000 ] - [ 0.0000000000000000, 0.0012551600000000, -0.0002100200000000 ] - [ 0.0000000000000000, -0.0001739600000000, -0.0004042600000000 ] - [ -0.0000089400000000, -0.0002322000000000, -0.0001539900000000 ] - [ -0.0009186700000000, 0.0018623100000000, -0.0008976100000000 ] - [ -0.0003704300000000, -0.0013392100000000, 0.0020070000000000 ] - [ 0.0009186700000000, 0.0018623100000000, -0.0008976100000000 ] - [ 0.0000089400000000, -0.0002322000000000, -0.0001539900000000 ] - [ 0.0000346600000000, 0.0001739000000000, -0.0002847700000000 ] - [ 0.0003704300000000, -0.0013392100000000, 0.0020070000000000 ] - [ 0.0000000000000000, 0.0010839100000000, -0.0004684800000000 ] - [ 0.0000000000000000, -0.0005534300000000, 0.0012609800000000 ] - [ 0.0000000000000000, 0.0004805400000000, -0.0009867100000000 ] - [ 0.0000000000000000, 0.0031910000000000, 0.0022358800000000 ] - [ 0.0001824000000000, 0.0011085200000000, -0.0002449400000000 ] - [ -0.0003503800000000, 0.0093144500000000, 0.0060786900000000 ] - [ 0.0005807000000000, 0.0068623700000000, -0.0007038500000000 ] - [ -0.0004085000000000, 0.0011692900000000, -0.0013395600000000 ] - [ 0.0003503800000000, 0.0093144500000000, 0.0060786900000000 ] - [ -0.0001824000000000, 0.0011085200000000, -0.0002449400000000 ] - [ 0.0004085000000000, 0.0011692900000000, -0.0013395600000000 ] - [ -0.0005807000000000, 0.0068623700000000, -0.0007038500000000 ] - [ 0.0000000000000000, 0.0032417500000000, 0.0016042900000000 ] - [ 0.0000000000000000, 0.0003024200000000, 0.0001877600000000 ] - [ 0.0000000000000000, 0.0008336200000000, -0.0003391000000000 ] - [ 0.0000000000000000, -0.0002658700000000, 0.0011488500000000 ] - [ -0.0000346600000000, 0.0001739000000000, -0.0002847700000000 ] - [ -0.0004242800000000, 0.0007890500000000, -0.0010411200000000 ] - [ 0.0056166100000000, 0.0043828000000000, 0.0152558500000000 ] - [ -0.0056166100000000, 0.0043828000000000, 0.0152558500000000 ] - [ 0.0004242800000000, 0.0007890500000000, -0.0010411200000000 ] - [ 0.0000000000000000, 0.0025457300000000, -0.0024611500000000 ] - [ 0.0000000000000000, -0.0604133100000000, 0.0370242000000000 ] - [ 0.0000000000000000, 0.4683850000000000, 0.0047122100000000 ] - [ 0.0000000000000000, -0.0024766400000000, -0.0054847300000000 ] - [ 0.0000000000000000, 0.0053783800000000, 0.0034878300000000 ] - [ 0.0000000000000000, -0.0168605900000000, -0.0028998000000000 ] - [ -0.0014563300000000, -0.0089451800000000, 0.0025060900000000 ] - [ -0.0001474800000000, 0.0004225100000000, 0.0016831800000000 ] - [ 0.0007208000000000, -0.0022214500000000, -0.0016705300000000 ] - [ -0.0159254400000000, -0.0111901900000000, -0.0252301600000000 ] - [ 0.0001474800000000, 0.0004225100000000, 0.0016831800000000 ] - [ 0.0014563300000000, -0.0089451800000000, 0.0025060900000000 ] - [ 0.0159254400000000, -0.0111901900000000, -0.0252301600000000 ] - [ -0.0007208000000000, -0.0022214500000000, -0.0016705300000000 ] - [ 0.0000010800000000, -0.0111464900000000, -0.0043585400000000 ] - [ -0.0005276800000000, -0.0016806600000000, 0.0006204500000000 ] - [ 0.0005276800000000, -0.0016806600000000, 0.0006204500000000 ] - [ -0.0000010800000000, -0.0111464900000000, -0.0043585400000000 ] - [ 0.0000000000000000, -0.0024716300000000, -0.0035723100000000 ] - [ 0.0000000000000000, -0.0008303500000000, -0.0003541000000000 ] - [ 0.0000000000000000, -0.0010429500000000, 0.0009996700000000 ] - [ 0.0000000000000000, 0.0007030400000000, -0.0026034600000000 ] - [ 0.0000000000000000, -0.0040961600000000, 0.0002004800000000 ] - [ 0.0000000000000000, 0.0001642400000000, -0.0003564800000000 ] - [ -0.0001561500000000, 0.0013557700000000, 0.0008403100000000 ] - [ 0.0001143300000000, -0.0051786900000000, 0.0010391000000000 ] - [ -0.0007262100000000, 0.0118529200000000, -0.0068617500000000 ] - [ 0.0002103200000000, -0.0002301500000000, 0.0002403700000000 ] - [ -0.0001143300000000, -0.0051786900000000, 0.0010391000000000 ] - [ 0.0001561500000000, 0.0013557700000000, 0.0008403100000000 ] - [ -0.0002103200000000, -0.0002301500000000, 0.0002403700000000 ] - [ 0.0007262100000000, 0.0118529200000000, -0.0068617500000000 ]- atom: 79 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0009091600000000, 0.0031178100000000, -0.0013980100000000 ] - [ 0.0029069200000000, -0.0027219400000000, -0.0044989300000000 ] - [ -0.0029069200000000, -0.0027219400000000, -0.0044989300000000 ] - [ 0.0009091600000000, 0.0031178100000000, -0.0013980100000000 ] - [ -0.0000461900000000, 0.0000994700000000, -0.0009000200000000 ] - [ -0.0014174100000000, 0.0005382200000000, -0.0081301800000000 ] - [ 0.0000688000000000, 0.0001449300000000, 0.0000930600000000 ] - [ -0.0000688000000000, 0.0001449300000000, 0.0000930600000000 ] - [ 0.0000000000000000, -0.0022877400000000, -0.0026049300000000 ] - [ 0.0000000000000000, 0.0005508000000000, 0.0006501200000000 ] - [ 0.0000000000000000, 0.0015776500000000, -0.0021815900000000 ] - [ 0.0000000000000000, -0.0004027000000000, 0.0006073100000000 ] - [ -0.0005194500000000, -0.0000974900000000, 0.0020953900000000 ] - [ -0.0113030700000000, 0.0066342400000000, -0.0166669100000000 ] - [ -0.0004464200000000, -0.0002048900000000, 0.0018697500000000 ] - [ 0.0113030700000000, 0.0066342400000000, -0.0166669100000000 ] - [ 0.0005194500000000, -0.0000974900000000, 0.0020953900000000 ] - [ -0.0680404900000000, 0.0364971000000000, 0.0607404800000000 ] - [ 0.0004464200000000, -0.0002048900000000, 0.0018697500000000 ] - [ 0.0000000000000000, -0.0225952600000000, 0.2918383200000000 ] - [ 0.0000000000000000, -0.0006359400000000, 0.0080174100000000 ] - [ 0.0000000000000000, 0.0013110200000000, -0.0014690900000000 ] - [ 0.0000000000000000, -0.0007312900000000, -0.0005617300000000 ] - [ -0.0002214100000000, 0.0014156500000000, -0.0022177600000000 ] - [ 0.0001375900000000, -0.0019406400000000, -0.0016151500000000 ] - [ -0.0004949500000000, -0.0006507700000000, -0.0016108200000000 ] - [ -0.0006276000000000, 0.0033715000000000, -0.0021833000000000 ] - [ -0.0001375900000000, -0.0019406400000000, -0.0016151500000000 ] - [ 0.0002214100000000, 0.0014156500000000, -0.0022177600000000 ] - [ 0.0006276000000000, 0.0033715000000000, -0.0021833000000000 ] - [ 0.0004949500000000, -0.0006507700000000, -0.0016108200000000 ] - [ 0.0000000000000000, -0.0186509200000000, -0.0162536000000000 ] - [ 0.0000000000000000, 0.0090157600000000, 0.0041049600000000 ] - [ 0.0000000000000000, -0.0557510200000000, 0.0459377300000000 ] - [ 0.0000000000000000, -0.0073254300000000, 0.0026787900000000 ] - [ 0.0680404900000000, 0.0364971000000000, 0.0607404800000000 ] - [ -0.0012497500000000, 0.0009163100000000, -0.0026440300000000 ] - [ 0.0015107300000000, -0.0014343700000000, -0.0027343500000000 ] - [ -0.0015107300000000, -0.0014343700000000, -0.0027343500000000 ] - [ 0.0012497500000000, 0.0009163100000000, -0.0026440300000000 ] - [ 0.0014174100000000, 0.0005382200000000, -0.0081301800000000 ] - [ 0.0000461900000000, 0.0000994700000000, -0.0009000200000000 ] - [ -0.0001166700000000, -0.0013014100000000, -0.0078238400000000 ] - [ 0.0001166700000000, -0.0013014100000000, -0.0078238400000000 ] - [ 0.0000000000000000, -0.0007637800000000, -0.0013371600000000 ] - [ 0.0000000000000000, 0.0005967600000000, -0.0029344800000000 ] - [ 0.0000000000000000, 0.0004855600000000, -0.0004544900000000 ] - [ 0.0000000000000000, 0.0001026600000000, -0.0027864500000000 ] - [ 0.0021805900000000, 0.0014076200000000, -0.0046528500000000 ] - [ -0.0008034100000000, 0.0007378400000000, -0.0016845400000000 ] - [ 0.0021675000000000, -0.0013537600000000, -0.0044724700000000 ] - [ 0.0008034100000000, 0.0007378400000000, -0.0016845400000000 ] - [ -0.0021805900000000, 0.0014076200000000, -0.0046528500000000 ] - [ 0.0012770100000000, -0.0010126200000000, -0.0026567200000000 ] - [ -0.0021675000000000, -0.0013537600000000, -0.0044724700000000 ] - [ 0.0000000000000000, 0.0003626500000000, -0.0057720500000000 ] - [ 0.0000000000000000, -0.0005381700000000, -0.0086091100000000 ] - [ 0.0000000000000000, 0.0014899700000000, -0.0019448200000000 ] - [ 0.0000000000000000, -0.0022281000000000, -0.0000090200000000 ] - [ 0.0000051400000000, 0.0017496900000000, -0.0002006400000000 ] - [ 0.0004353700000000, -0.0084448400000000, -0.0028273400000000 ] - [ -0.0008121100000000, -0.0037705500000000, 0.0016416900000000 ] - [ -0.0004263800000000, 0.0065147400000000, -0.0036630100000000 ] - [ -0.0004353700000000, -0.0084448400000000, -0.0028273400000000 ] - [ -0.0000051400000000, 0.0017496900000000, -0.0002006400000000 ] - [ 0.0004263800000000, 0.0065147400000000, -0.0036630100000000 ] - [ 0.0008121100000000, -0.0037705500000000, 0.0016416900000000 ] - [ 0.0000000000000000, -0.0021338000000000, -0.0025288800000000 ] - [ 0.0000000000000000, -0.0007931000000000, -0.0027935200000000 ] - [ 0.0000000000000000, 0.0016219400000000, -0.0025648600000000 ] - [ 0.0000000000000000, -0.0000551800000000, -0.0024345300000000 ] - [ -0.0012770100000000, -0.0010126200000000, -0.0026567200000000 ] - [ -0.0016747700000000, 0.0019929300000000, 0.0050700500000000 ] - [ 0.0006029800000000, -0.0041660400000000, 0.0034098100000000 ] - [ -0.0006029800000000, -0.0041660400000000, 0.0034098100000000 ] - [ 0.0016747700000000, 0.0019929300000000, 0.0050700500000000 ] - [ 0.0000000000000000, 0.0162690000000000, 0.0081230200000000 ] - [ 0.0000000000000000, -0.0242417500000000, 0.0058357700000000 ] - [ 0.0000000000000000, 0.0020997000000000, -0.5276345800000000 ] - [ 0.0000000000000000, 0.0048793300000000, -0.0085570500000000 ] - [ 0.0000000000000000, 0.0040805800000000, 0.0738858800000000 ] - [ 0.0000000000000000, -0.0035363700000000, -0.0088158000000000 ] - [ -0.0001720700000000, 0.0022347300000000, -0.0018611700000000 ] - [ 0.0052427300000000, -0.0074968200000000, 0.0115042200000000 ] - [ 0.0002787200000000, -0.0015214200000000, -0.0010519500000000 ] - [ 0.0183373700000000, 0.0163195900000000, 0.0184743500000000 ] - [ -0.0052427300000000, -0.0074968200000000, 0.0115042200000000 ] - [ 0.0001720700000000, 0.0022347300000000, -0.0018611700000000 ] - [ -0.0183373700000000, 0.0163195900000000, 0.0184743500000000 ] - [ -0.0002787200000000, -0.0015214200000000, -0.0010519500000000 ] - [ -0.0009946700000000, 0.0074773700000000, 0.0023547600000000 ] - [ -0.0001832500000000, -0.0052464400000000, 0.0034678500000000 ] - [ 0.0001832500000000, -0.0052464400000000, 0.0034678500000000 ] - [ 0.0009946700000000, 0.0074773700000000, 0.0023547600000000 ] - [ 0.0000000000000000, 0.0018715300000000, 0.0054711200000000 ] - [ 0.0000000000000000, -0.0008033200000000, 0.0046331100000000 ] - [ 0.0000000000000000, -0.0003810700000000, 0.0071244500000000 ] - [ 0.0000000000000000, 0.0019779900000000, 0.0093044800000000 ] - [ 0.0000000000000000, 0.0008256800000000, 0.0056389100000000 ] - [ 0.0000000000000000, -0.0009792600000000, 0.0103343700000000 ] - [ -0.0007816000000000, 0.0007102500000000, 0.0085214100000000 ] - [ 0.0000589100000000, -0.0026984300000000, 0.0016187900000000 ] - [ -0.0011652900000000, -0.0021967100000000, 0.0101887700000000 ] - [ 0.0006111000000000, 0.0022369800000000, 0.0034746200000000 ] - [ -0.0000589100000000, -0.0026984300000000, 0.0016187900000000 ] - [ 0.0007816000000000, 0.0007102500000000, 0.0085214100000000 ] - [ -0.0006111000000000, 0.0022369800000000, 0.0034746200000000 ] - [ 0.0011652900000000, -0.0021967100000000, 0.0101887700000000 ]- atom: 79 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0012990000000000, -0.0031206500000000, 0.0017837600000000 ] - [ -0.0024946400000000, 0.0027145500000000, 0.0040659200000000 ] - [ 0.0024946400000000, 0.0027145500000000, 0.0040659200000000 ] - [ -0.0012990000000000, -0.0031206500000000, 0.0017837600000000 ] - [ 0.0000468800000000, -0.0001005400000000, 0.0009017400000000 ] - [ 0.0014570000000000, -0.0005121900000000, 0.0081034000000000 ] - [ -0.0000696300000000, -0.0001485700000000, -0.0001004900000000 ] - [ 0.0000696300000000, -0.0001485700000000, -0.0001004900000000 ] - [ 0.0000000000000000, 0.0018968300000000, 0.0019163000000000 ] - [ 0.0000000000000000, -0.0001682300000000, -0.0000208000000000 ] - [ 0.0000000000000000, -0.0019511000000000, 0.0028068300000000 ] - [ 0.0000000000000000, 0.0007769300000000, -0.0012350800000000 ] - [ 0.0008447000000000, 0.0002666800000000, -0.0027848200000000 ] - [ 0.0116210000000000, -0.0067859300000000, 0.0173300500000000 ] - [ 0.0001235200000000, 0.0003698900000000, -0.0011720400000000 ] - [ -0.0116210000000000, -0.0067859300000000, 0.0173300500000000 ] - [ -0.0008447000000000, 0.0002666800000000, -0.0027848200000000 ] - [ 0.0693767100000000, -0.0372040500000000, -0.0608640700000000 ] - [ -0.0001235200000000, 0.0003698900000000, -0.0011720400000000 ] - [ 0.0000000000000000, 0.0215786000000000, -0.2726067300000000 ] - [ 0.0000000000000000, -0.0002067200000000, -0.0079930300000000 ] - [ 0.0000000000000000, -0.0013142000000000, -0.0001550000000000 ] - [ 0.0000000000000000, 0.0007296700000000, 0.0021774700000000 ] - [ 0.0009240000000000, -0.0023764500000000, 0.0013169200000000 ] - [ 0.0005597500000000, 0.0028832300000000, 0.0025084500000000 ] - [ -0.0002031100000000, -0.0002983400000000, 0.0025051200000000 ] - [ -0.0000693900000000, -0.0024266300000000, 0.0012813200000000 ] - [ -0.0005597500000000, 0.0028832300000000, 0.0025084500000000 ] - [ -0.0009240000000000, -0.0023764500000000, 0.0013169200000000 ] - [ 0.0000693900000000, -0.0024266300000000, 0.0012813200000000 ] - [ 0.0002031100000000, -0.0002983400000000, 0.0025051200000000 ] - [ 0.0000000000000000, 0.0186008300000000, 0.0162706100000000 ] - [ 0.0000000000000000, -0.0089426800000000, -0.0041824900000000 ] - [ 0.0000000000000000, 0.0553898700000000, -0.0451860400000000 ] - [ 0.0000000000000000, 0.0073116800000000, -0.0025894400000000 ] - [ -0.0693767100000000, -0.0372040500000000, -0.0608640700000000 ] - [ 0.0016554000000000, -0.0009143000000000, 0.0030656700000000 ] - [ -0.0010978700000000, 0.0014333700000000, 0.0022957200000000 ] - [ 0.0010978700000000, 0.0014333700000000, 0.0022957200000000 ] - [ -0.0016554000000000, -0.0009143000000000, 0.0030656700000000 ] - [ -0.0014570000000000, -0.0005121900000000, 0.0081034000000000 ] - [ -0.0000468800000000, -0.0001005400000000, 0.0009017400000000 ] - [ 0.0001171900000000, 0.0013014400000000, 0.0078161800000000 ] - [ -0.0001171900000000, 0.0013014400000000, 0.0078161800000000 ] - [ 0.0000000000000000, 0.0003803500000000, 0.0007090800000000 ] - [ 0.0000000000000000, -0.0002156000000000, 0.0035663600000000 ] - [ 0.0000000000000000, -0.0008629200000000, 0.0010792200000000 ] - [ 0.0000000000000000, 0.0002732600000000, 0.0021572500000000 ] - [ -0.0018569300000000, -0.0012413000000000, 0.0039591200000000 ] - [ 0.0011228400000000, -0.0009012600000000, 0.0023698800000000 ] - [ -0.0024915400000000, 0.0015203800000000, 0.0051656300000000 ] - [ -0.0011228400000000, -0.0009012600000000, 0.0023698800000000 ] - [ 0.0018569300000000, -0.0012413000000000, 0.0039591200000000 ] - [ -0.0009539300000000, 0.0008454900000000, 0.0019623000000000 ] - [ 0.0024915400000000, 0.0015203800000000, 0.0051656300000000 ] - [ 0.0000000000000000, 0.0004803200000000, 0.0057605200000000 ] - [ 0.0000000000000000, -0.0003027000000000, 0.0086057000000000 ] - [ 0.0000000000000000, -0.0014872000000000, 0.0003262100000000 ] - [ 0.0000000000000000, 0.0022250600000000, 0.0016183800000000 ] - [ 0.0006918400000000, -0.0026936200000000, -0.0006925200000000 ] - [ 0.0002560000000000, 0.0093567000000000, 0.0036859900000000 ] - [ 0.0001137400000000, 0.0028150800000000, -0.0007461900000000 ] - [ -0.0002709000000000, -0.0055551400000000, 0.0027616900000000 ] - [ -0.0002560000000000, 0.0093567000000000, 0.0036859900000000 ] - [ -0.0006918400000000, -0.0026936200000000, -0.0006925200000000 ] - [ 0.0002709000000000, -0.0055551400000000, 0.0027616900000000 ] - [ -0.0001137400000000, 0.0028150800000000, -0.0007461900000000 ] - [ 0.0000000000000000, 0.0021245800000000, 0.0026052700000000 ] - [ 0.0000000000000000, 0.0008016800000000, 0.0027110800000000 ] - [ 0.0000000000000000, -0.0016268500000000, 0.0024809200000000 ] - [ 0.0000000000000000, 0.0000732300000000, 0.0025073100000000 ] - [ 0.0009539300000000, 0.0008454900000000, 0.0019623000000000 ] - [ 0.0004465900000000, -0.0019877700000000, -0.0050255600000000 ] - [ -0.0018288400000000, 0.0041820700000000, -0.0034296700000000 ] - [ 0.0018288400000000, 0.0041820700000000, -0.0034296700000000 ] - [ -0.0004465900000000, -0.0019877700000000, -0.0050255600000000 ] - [ 0.0000000000000000, -0.0162049400000000, -0.0068054500000000 ] - [ 0.0000000000000000, 0.0243355700000000, -0.0070305900000000 ] - [ 0.0000000000000000, 0.0012844500000000, 0.5070993600000000 ] - [ 0.0000000000000000, -0.0048114700000000, 0.0072332600000000 ] - [ 0.0000000000000000, -0.0042074600000000, -0.0745650300000000 ] - [ 0.0000000000000000, 0.0035690300000000, 0.0100936500000000 ] - [ -0.0003540100000000, -0.0021775200000000, 0.0028322000000000 ] - [ -0.0057449400000000, 0.0074231900000000, -0.0124420700000000 ] - [ 0.0002458400000000, 0.0015708500000000, 0.0000813400000000 ] - [ -0.0179737800000000, -0.0164739900000000, -0.0173849200000000 ] - [ 0.0057449400000000, 0.0074231900000000, -0.0124420700000000 ] - [ 0.0003540100000000, -0.0021775200000000, 0.0028322000000000 ] - [ 0.0179737800000000, -0.0164739900000000, -0.0173849200000000 ] - [ -0.0002458400000000, 0.0015708500000000, 0.0000813400000000 ] - [ -0.0002299200000000, -0.0074639300000000, -0.0023011300000000 ] - [ -0.0010410100000000, 0.0052354900000000, -0.0035004800000000 ] - [ 0.0010410100000000, 0.0052354900000000, -0.0035004800000000 ] - [ 0.0002299200000000, -0.0074639300000000, -0.0023011300000000 ] - [ 0.0000000000000000, -0.0018774300000000, -0.0041613300000000 ] - [ 0.0000000000000000, 0.0008002700000000, -0.0059179300000000 ] - [ 0.0000000000000000, 0.0003261700000000, -0.0058148500000000 ] - [ 0.0000000000000000, -0.0019371700000000, -0.0105975400000000 ] - [ 0.0000000000000000, -0.0008784800000000, -0.0069265400000000 ] - [ 0.0000000000000000, 0.0010281500000000, -0.0090284700000000 ] - [ 0.0002567400000000, -0.0006573400000000, -0.0075460000000000 ] - [ -0.0005832500000000, 0.0026501800000000, -0.0025738000000000 ] - [ 0.0017042600000000, 0.0022576100000000, -0.0111756300000000 ] - [ -0.0000857400000000, -0.0022823500000000, -0.0025072500000000 ] - [ 0.0005832500000000, 0.0026501800000000, -0.0025738000000000 ] - [ -0.0002567400000000, -0.0006573400000000, -0.0075460000000000 ] - [ 0.0000857400000000, -0.0022823500000000, -0.0025072500000000 ] - [ -0.0017042600000000, 0.0022576100000000, -0.0111756300000000 ]- atom: 83 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0020363900000000, 0.0000896800000000, -0.0017648600000000 ] - [ -0.0000443200000000, -0.0001433400000000, 0.0001245400000000 ] - [ 0.0000273000000000, -0.0001534500000000, 0.0001318800000000 ] - [ 0.0007844600000000, -0.0012024300000000, -0.0009024100000000 ] - [ -0.0000475200000000, 0.0000029400000000, 0.0003307800000000 ] - [ -0.0000626800000000, -0.0004743000000000, 0.0002168700000000 ] - [ 0.0373169500000000, 0.0195502400000000, 0.0393453500000000 ] - [ -0.0164900100000000, 0.0066179400000000, 0.0158939500000000 ] - [ 0.0009381700000000, -0.0003647500000000, -0.0003427100000000 ] - [ 0.0001465500000000, 0.0003211800000000, 0.0002055500000000 ] - [ 0.0000254000000000, -0.0002207200000000, 0.0002855700000000 ] - [ 0.2463845000000000, -0.0324063000000000, 0.0552507300000000 ] - [ 0.0942724100000000, 0.0535035200000000, -0.0938976700000000 ] - [ 0.0002454400000000, -0.0001973700000000, 0.0003837400000000 ] - [ -0.0014045600000000, 0.0007806400000000, 0.0015090600000000 ] - [ -0.0002754100000000, -0.0002235100000000, 0.0003750900000000 ] - [ -0.0303238800000000, 0.0070784200000000, -0.0096964600000000 ] - [ 0.0002384900000000, -0.0000416700000000, -0.0002828600000000 ] - [ 0.0009896000000000, 0.0005600100000000, 0.0015845300000000 ] - [ -0.0000932300000000, 0.0001962500000000, -0.0000367900000000 ] - [ -0.0055236300000000, -0.0015495400000000, 0.0076745300000000 ] - [ 0.0013108700000000, 0.0009268100000000, -0.0002393600000000 ] - [ 0.0000148500000000, -0.0000250900000000, 0.0008839000000000 ] - [ 0.0001287100000000, 0.0000515300000000, -0.0004755700000000 ] - [ 0.0003413200000000, 0.0005256900000000, 0.0005829700000000 ] - [ -0.0003559300000000, -0.0006283400000000, 0.0005820400000000 ] - [ -0.0004162800000000, -0.0032368200000000, -0.0018538700000000 ] - [ -0.0003413100000000, 0.0005123700000000, 0.0005774200000000 ] - [ -0.0000608100000000, -0.0010666700000000, -0.0006562700000000 ] - [ -0.0001032700000000, 0.0031894000000000, 0.0004307300000000 ] - [ 0.0003573400000000, -0.0006221200000000, 0.0005828500000000 ] - [ -0.0000135200000000, -0.0004417900000000, 0.0000334200000000 ] - [ -0.0063266500000000, -0.0085097200000000, -0.0012747900000000 ] - [ -0.0002507300000000, -0.0017657600000000, -0.0000778200000000 ] - [ -0.0000430900000000, -0.0010974600000000, 0.0012362200000000 ] - [ -0.0007855900000000, -0.0009073600000000, -0.0008790900000000 ] - [ 0.0002750400000000, 0.0000400500000000, 0.0003575000000000 ] - [ 0.0030262900000000, 0.0013957600000000, -0.0045461200000000 ] - [ 0.0009110500000000, -0.0019703800000000, 0.0023724600000000 ] - [ -0.0002484200000000, 0.0000265600000000, 0.0003160700000000 ] - [ 0.0000680600000000, 0.0002958300000000, -0.0003785500000000 ] - [ 0.0000661500000000, -0.0000199400000000, 0.0004157400000000 ] - [ -0.0000090200000000, -0.0000348100000000, 0.0000486800000000 ] - [ 0.0000100100000000, -0.0000235700000000, 0.0000621800000000 ] - [ -0.0000288300000000, -0.0001686900000000, -0.0001907300000000 ] - [ -0.0003488300000000, 0.0001713300000000, 0.0003002700000000 ] - [ -0.0050969000000000, 0.0000482100000000, 0.0015673100000000 ] - [ -0.0000084700000000, 0.0001400700000000, -0.0002513900000000 ] - [ 0.0000983600000000, 0.0000132700000000, -0.0002109600000000 ] - [ 0.0015450800000000, -0.0002740000000000, 0.0032043700000000 ] - [ -0.0000191300000000, -0.0000919600000000, 0.0002215100000000 ] - [ 0.0020799400000000, 0.0008669700000000, -0.0045807200000000 ] - [ -0.0000899600000000, 0.0000081700000000, -0.0002093400000000 ] - [ 0.0000753000000000, -0.0000067000000000, -0.0001244000000000 ] - [ 0.0002441700000000, 0.0000770700000000, 0.0005025100000000 ] - [ 0.0005743600000000, 0.0005681700000000, 0.0004284500000000 ] - [ 0.0000270800000000, -0.0004758100000000, 0.0003073000000000 ] - [ -0.0000433300000000, 0.0000542400000000, -0.0007561900000000 ] - [ -0.0055863700000000, -0.0000954700000000, 0.0020634500000000 ] - [ 0.0004300000000000, -0.0001222000000000, -0.0002797000000000 ] - [ -0.0000360200000000, 0.0043906600000000, 0.0004957200000000 ] - [ -0.0167182200000000, -0.0159430100000000, 0.0053732500000000 ] - [ -0.0003792300000000, 0.0004729200000000, -0.0004943200000000 ] - [ -0.0006032400000000, -0.0029121700000000, 0.0003919900000000 ] - [ -0.0004202300000000, -0.0001750000000000, -0.0004063600000000 ] - [ 0.0003793700000000, 0.0005119600000000, -0.0004562500000000 ] - [ 0.0394589200000000, -0.0462952700000000, 0.0014920600000000 ] - [ 0.0010163700000000, 0.0000656300000000, 0.0007610200000000 ] - [ 0.0000001700000000, 0.0000421100000000, 0.0000872500000000 ] - [ 0.0000009000000000, -0.0000167600000000, 0.0001068900000000 ] - [ 0.0006530200000000, -0.0004136800000000, 0.0002748300000000 ] - [ -0.0000232800000000, 0.0000212200000000, -0.0001092000000000 ] - [ -0.0005185700000000, 0.0000667300000000, -0.0003378000000000 ] - [ 0.0003590800000000, -0.0029286600000000, 0.0009186600000000 ] - [ -0.0028338400000000, 0.0015262600000000, -0.0005014900000000 ] - [ 0.0004904400000000, 0.0000850400000000, -0.0003384300000000 ] - [ 0.0000600800000000, 0.0009393400000000, -0.0000651000000000 ] - [ 0.0018651400000000, 0.0055899000000000, 0.0035674000000000 ] - [ 0.0006994100000000, 0.0011776500000000, 0.0007431400000000 ] - [ 0.0004592800000000, 0.0001387900000000, -0.0061540000000000 ] - [ 0.0000533500000000, 0.0004403300000000, -0.0006331600000000 ] - [ 0.0480203100000000, 0.0160461100000000, -0.0173837500000000 ] - [ -0.4924102700000000, -0.0025965700000000, 0.0042653500000000 ] - [ -0.0003618700000000, 0.0000440500000000, -0.0005173300000000 ] - [ 0.0008447300000000, -0.0005376900000000, -0.0007536200000000 ] - [ -0.0001889600000000, 0.0023081000000000, 0.0010600900000000 ] - [ 0.0003183100000000, 0.0000995800000000, -0.0004827400000000 ] - [ 0.0900704800000000, 0.0017520100000000, -0.0035604700000000 ] - [ -0.0015130700000000, -0.0012250500000000, 0.0004605300000000 ] - [ -0.0011353300000000, -0.0005599400000000, -0.0011956400000000 ] - [ 0.0045504400000000, -0.0131111500000000, 0.0070684100000000 ] - [ -0.0006187400000000, -0.0002342900000000, -0.0001940100000000 ] - [ 0.0006893900000000, -0.0001522800000000, -0.0000712300000000 ] - [ 0.0070550700000000, 0.0102867800000000, -0.0064901700000000 ] - [ -0.0043740500000000, 0.0016596700000000, -0.0007580300000000 ] - [ -0.0000360100000000, -0.0000202300000000, -0.0008822300000000 ] - [ -0.0000436700000000, -0.0001263100000000, 0.0001300900000000 ] - [ -0.0002711900000000, 0.0003979600000000, -0.0009731900000000 ] - [ -0.0044423200000000, -0.0010083700000000, -0.0020882300000000 ] - [ -0.0000159100000000, 0.0000716700000000, 0.0003005100000000 ] - [ -0.0002308600000000, 0.0001841700000000, 0.0003180200000000 ] - [ 0.0053427800000000, -0.0049882700000000, -0.0117131600000000 ] - [ 0.0005304700000000, 0.0003145400000000, -0.0000589400000000 ] - [ 0.0002552100000000, -0.0000554200000000, 0.0000891500000000 ] - [ 0.0073986700000000, 0.0055798800000000, 0.0126263000000000 ] - [ 0.0002457400000000, 0.0001892500000000, 0.0003126800000000 ] - [ -0.0002000200000000, -0.0000761000000000, 0.0001032600000000 ] - [ 0.0000825900000000, -0.0000763600000000, -0.0008086500000000 ]- atom: 83 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0024272600000000, -0.0000856000000000, 0.0021837600000000 ] - [ 0.0004421300000000, 0.0001425700000000, -0.0005469000000000 ] - [ -0.0004252000000000, 0.0001522800000000, -0.0005576400000000 ] - [ -0.0011890300000000, 0.0011954100000000, 0.0013274700000000 ] - [ 0.0000475700000000, -0.0000032200000000, -0.0003283400000000 ] - [ 0.0000626200000000, 0.0004686000000000, -0.0002136500000000 ] - [ -0.0366280300000000, -0.0192003400000000, -0.0385608200000000 ] - [ 0.0164578100000000, -0.0065707200000000, -0.0158281300000000 ] - [ -0.0009290000000000, -0.0000147400000000, -0.0002767200000000 ] - [ -0.0001460600000000, 0.0000575000000000, 0.0004138300000000 ] - [ -0.0000249300000000, -0.0001508900000000, 0.0003327500000000 ] - [ -0.2300174300000000, 0.0302235200000000, -0.0516498900000000 ] - [ -0.0954045200000000, -0.0555862600000000, 0.0970567600000000 ] - [ 0.0000845800000000, 0.0000298300000000, 0.0003015000000000 ] - [ 0.0010685500000000, -0.0006084600000000, -0.0008134300000000 ] - [ -0.0000550900000000, 0.0000557900000000, 0.0003130100000000 ] - [ 0.0300496200000000, -0.0068839800000000, 0.0089922900000000 ] - [ 0.0000904500000000, -0.0001243200000000, -0.0004057000000000 ] - [ -0.0006570200000000, -0.0003900700000000, -0.0008927200000000 ] - [ 0.0000922100000000, 0.0006433500000000, 0.0000322400000000 ] - [ 0.0054770000000000, 0.0007036000000000, -0.0076207400000000 ] - [ -0.0012973800000000, -0.0009262100000000, -0.0013692100000000 ] - [ -0.0000146800000000, 0.0000250300000000, 0.0007251800000000 ] - [ 0.0005686200000000, -0.0009956900000000, -0.0004267900000000 ] - [ 0.0003567300000000, 0.0004218800000000, 0.0003211800000000 ] - [ -0.0003412700000000, -0.0003202500000000, 0.0003232400000000 ] - [ -0.0002850800000000, 0.0041382800000000, 0.0009281700000000 ] - [ -0.0003560300000000, 0.0004351400000000, 0.0003268000000000 ] - [ -0.0006367400000000, 0.0001114200000000, -0.0002480900000000 ] - [ 0.0008015100000000, -0.0022168400000000, -0.0013287600000000 ] - [ 0.0003406100000000, -0.0003262500000000, 0.0003229600000000 ] - [ 0.0000302400000000, 0.0004354500000000, 0.0000401200000000 ] - [ 0.0062781100000000, 0.0084886100000000, 0.0011858400000000 ] - [ 0.0002313900000000, 0.0017576300000000, 0.0000047000000000 ] - [ 0.0000601500000000, 0.0010962600000000, -0.0011584400000000 ] - [ 0.0004509800000000, 0.0007328900000000, 0.0001876600000000 ] - [ 0.0001243900000000, -0.0000398100000000, 0.0000711700000000 ] - [ -0.0026063300000000, -0.0013724000000000, 0.0040836000000000 ] - [ -0.0012903600000000, 0.0019556000000000, -0.0027723200000000 ] - [ -0.0001509700000000, -0.0000262800000000, 0.0001092400000000 ] - [ -0.0000681700000000, -0.0002935300000000, 0.0003759300000000 ] - [ -0.0000663500000000, 0.0000197200000000, -0.0004129600000000 ] - [ 0.0000089900000000, 0.0000344900000000, -0.0000482100000000 ] - [ -0.0000100100000000, 0.0000238200000000, -0.0000613700000000 ] - [ 0.0000287400000000, -0.0002088000000000, -0.0004266800000000 ] - [ 0.0003455600000000, 0.0002052600000000, 0.0003182700000000 ] - [ 0.0050502000000000, -0.0004116500000000, -0.0009388500000000 ] - [ 0.0000084700000000, 0.0002313800000000, -0.0003669600000000 ] - [ 0.0002310900000000, 0.0001531100000000, -0.0004761900000000 ] - [ -0.0011986700000000, 0.0001034000000000, -0.0024942600000000 ] - [ -0.0003099400000000, 0.0002582200000000, 0.0004673500000000 ] - [ -0.0023878600000000, -0.0010282800000000, 0.0052212300000000 ] - [ -0.0002397100000000, 0.0001584500000000, -0.0004749400000000 ] - [ 0.0002543300000000, -0.0001606700000000, -0.0005632700000000 ] - [ 0.0000873100000000, 0.0000908600000000, 0.0001860000000000 ] - [ -0.0005692100000000, 0.0002740900000000, -0.0004284600000000 ] - [ -0.0000266800000000, -0.0003654300000000, -0.0003024900000000 ] - [ 0.0000428800000000, -0.0000540600000000, -0.0008520500000000 ] - [ 0.0055373800000000, 0.0000795700000000, -0.0004505500000000 ] - [ 0.0002672800000000, -0.0008232400000000, -0.0006219200000000 ] - [ 0.0007291700000000, -0.0033957200000000, 0.0004070000000000 ] - [ 0.0159869400000000, 0.0149304600000000, -0.0044412700000000 ] - [ -0.0003187300000000, 0.0004749900000000, -0.0004100900000000 ] - [ -0.0000913700000000, 0.0038276700000000, 0.0005076800000000 ] - [ -0.0002778200000000, -0.0007702200000000, -0.0004965600000000 ] - [ 0.0003176500000000, 0.0004360600000000, -0.0004475600000000 ] - [ -0.0380452100000000, 0.0445175200000000, -0.0004282600000000 ] - [ -0.0009890300000000, -0.0000672900000000, -0.0006842700000000 ] - [ -0.0000170800000000, -0.0000378600000000, -0.0001607000000000 ] - [ -0.0000178300000000, 0.0000122400000000, -0.0001787600000000 ] - [ -0.0006293400000000, 0.0004163200000000, -0.0001999300000000 ] - [ -0.0003064200000000, -0.0001885100000000, -0.0005754600000000 ] - [ -0.0007036500000000, -0.0000660700000000, 0.0003654800000000 ] - [ -0.0015899600000000, 0.0029084400000000, -0.0009392100000000 ] - [ 0.0040422900000000, -0.0015008200000000, 0.0004672100000000 ] - [ 0.0007317700000000, -0.0000839400000000, 0.0003661000000000 ] - [ -0.0000597700000000, -0.0009344300000000, 0.0013470000000000 ] - [ -0.0018488300000000, -0.0055873400000000, -0.0048468500000000 ] - [ -0.0006928600000000, -0.0012207200000000, 0.0005592500000000 ] - [ -0.0004588400000000, -0.0000902400000000, 0.0048358500000000 ] - [ -0.0000526700000000, -0.0004862200000000, -0.0006637900000000 ] - [ -0.0479323700000000, -0.0161707600000000, 0.0189260200000000 ] - [ 0.4749643900000000, 0.0081831700000000, -0.0125346900000000 ] - [ -0.0001650100000000, -0.0000933000000000, -0.0004492400000000 ] - [ -0.0003172500000000, 0.0005837200000000, -0.0002146700000000 ] - [ 0.0007081500000000, -0.0023333100000000, -0.0000897100000000 ] - [ 0.0002079700000000, -0.0001482000000000, -0.0004830800000000 ] - [ -0.0890467000000000, -0.0018166900000000, 0.0046878300000000 ] - [ 0.0009783000000000, 0.0011676300000000, 0.0005039200000000 ] - [ 0.0006064300000000, 0.0006059900000000, 0.0002246900000000 ] - [ -0.0056737100000000, 0.0131316100000000, -0.0070688100000000 ] - [ -0.0006038400000000, 0.0002326500000000, 0.0001622900000000 ] - [ 0.0005334900000000, 0.0001507300000000, 0.0000403800000000 ] - [ -0.0058177800000000, -0.0101736500000000, 0.0064561000000000 ] - [ 0.0043279500000000, -0.0016569100000000, 0.0020364800000000 ] - [ 0.0000358300000000, 0.0000205800000000, -0.0004042200000000 ] - [ 0.0000436100000000, 0.0000771700000000, 0.0011664100000000 ] - [ 0.0002681900000000, -0.0003480500000000, -0.0003288200000000 ] - [ 0.0044016100000000, 0.0009555900000000, 0.0007833700000000 ] - [ 0.0000155800000000, -0.0000238500000000, 0.0009953100000000 ] - [ -0.0002951400000000, -0.0001341100000000, 0.0006464800000000 ] - [ -0.0058496800000000, 0.0048850900000000, 0.0106356700000000 ] - [ -0.0000002700000000, -0.0002609400000000, -0.0009035300000000 ] - [ 0.0002712500000000, 0.0000061600000000, 0.0008735600000000 ] - [ -0.0067896100000000, -0.0056639900000000, -0.0136303200000000 ] - [ 0.0002803300000000, -0.0001394800000000, 0.0006521200000000 ] - [ -0.0003263100000000, 0.0000270600000000, 0.0008596100000000 ] - [ -0.0006068300000000, 0.0001267500000000, -0.0001608300000000 ]- atom: 83 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008219100000000, -0.0023508200000000, -0.0010567900000000 ] - [ -0.0001166900000000, -0.0005089400000000, 0.0003605900000000 ] - [ 0.0001095800000000, -0.0005148200000000, 0.0003673300000000 ] - [ -0.0010174200000000, -0.0045429000000000, -0.0006721500000000 ] - [ -0.0000396200000000, 0.0001451100000000, 0.0005104100000000 ] - [ -0.0007054900000000, -0.0034947600000000, 0.0025624100000000 ] - [ 0.0192814100000000, 0.0706717000000000, 0.0821692600000000 ] - [ 0.0001440000000000, 0.0037674500000000, 0.0001090400000000 ] - [ -0.0021513100000000, -0.0038644000000000, -0.0006265100000000 ] - [ 0.0000005500000000, 0.0007954200000000, 0.0006725300000000 ] - [ -0.0000325300000000, -0.0003186300000000, 0.0000327400000000 ] - [ -0.0334521600000000, 0.0366051800000000, -0.0088879000000000 ] - [ 0.0548120200000000, 0.0721462700000000, -0.0743322300000000 ] - [ 0.0002519300000000, -0.0005397100000000, -0.0000651600000000 ] - [ -0.0014152200000000, 0.0012738900000000, 0.0023159400000000 ] - [ -0.0002097900000000, -0.0004926100000000, -0.0000433100000000 ] - [ -0.0099403800000000, 0.0045116800000000, -0.0035135100000000 ] - [ 0.0030055100000000, -0.0055749200000000, -0.0032807000000000 ] - [ 0.0012978100000000, 0.0012744500000000, 0.0022856800000000 ] - [ 0.0001725000000000, -0.0011437000000000, -0.0015847600000000 ] - [ -0.0029527600000000, -0.0015857100000000, 0.0097121700000000 ] - [ 0.0016225500000000, -0.0029968200000000, -0.0020158100000000 ] - [ 0.0000065400000000, -0.0002744600000000, 0.0009964600000000 ] - [ 0.0013280700000000, -0.0057011300000000, -0.0019162500000000 ] - [ 0.0003009600000000, 0.0002316500000000, 0.0004735000000000 ] - [ -0.0004381800000000, -0.0013730400000000, 0.0007733100000000 ] - [ -0.0001900800000000, -0.0050838300000000, -0.0027349200000000 ] - [ -0.0003005700000000, 0.0002311700000000, 0.0004632400000000 ] - [ -0.0011690800000000, -0.0073528400000000, -0.0020379700000000 ] - [ -0.0000805500000000, -0.0007947900000000, -0.0007652400000000 ] - [ 0.0004395600000000, -0.0013628700000000, 0.0007761700000000 ] - [ 0.0000014500000000, -0.0018728800000000, -0.0003963100000000 ] - [ -0.0032308400000000, -0.0068463600000000, 0.0002010200000000 ] - [ -0.0001105700000000, -0.0073460900000000, 0.0019541900000000 ] - [ -0.0000026000000000, -0.0019140200000000, 0.0020639800000000 ] - [ -0.0018677400000000, -0.0035106600000000, -0.0020589500000000 ] - [ 0.0002657500000000, 0.0003499100000000, 0.0003651200000000 ] - [ -0.0098073200000000, -0.0076393600000000, 0.0201285600000000 ] - [ 0.0001723100000000, 0.0010103800000000, 0.0024376200000000 ] - [ -0.0002825000000000, 0.0003480100000000, 0.0003907600000000 ] - [ 0.0007501200000000, -0.0060057400000000, 0.0043456900000000 ] - [ 0.0000416000000000, 0.0001642200000000, 0.0005046900000000 ] - [ -0.0000750400000000, -0.0002690600000000, -0.0001601100000000 ] - [ 0.0000724500000000, -0.0002867000000000, -0.0001817600000000 ] - [ -0.0000109100000000, -0.0001520700000000, -0.0002840400000000 ] - [ 0.0002100200000000, -0.0020632000000000, 0.0008684300000000 ] - [ -0.0075184500000000, -0.0009283700000000, -0.0043074400000000 ] - [ 0.0000023500000000, -0.0001315600000000, -0.0001804900000000 ] - [ -0.0002203600000000, -0.0003502000000000, 0.0002886800000000 ] - [ -0.0011829700000000, 0.0027795000000000, -0.0014263000000000 ] - [ 0.0003013700000000, -0.0021340900000000, 0.0006673900000000 ] - [ 0.0052352200000000, 0.0035675300000000, -0.0095803200000000 ] - [ 0.0002185900000000, -0.0003535700000000, 0.0002896400000000 ] - [ 0.0000730900000000, 0.0001561200000000, -0.0003757100000000 ] - [ -0.0004892100000000, -0.0019647300000000, 0.0003697900000000 ] - [ 0.0005547300000000, 0.0021129200000000, -0.0011816300000000 ] - [ -0.0000061800000000, -0.0011658100000000, 0.0023266600000000 ] - [ 0.0000278700000000, 0.0003439700000000, -0.0007812900000000 ] - [ 0.0187284600000000, -0.0075418400000000, 0.0070154900000000 ] - [ 0.0002504700000000, 0.0009007000000000, -0.0002232200000000 ] - [ -0.0009537200000000, -0.0201497000000000, -0.0009149200000000 ] - [ 0.0044515600000000, 0.0138248100000000, -0.0033299000000000 ] - [ -0.0004212300000000, 0.0008308500000000, -0.0008079300000000 ] - [ 0.0012791400000000, -0.0036620900000000, -0.0010239800000000 ] - [ -0.0002464700000000, 0.0008618000000000, -0.0001664200000000 ] - [ 0.0004198700000000, 0.0008125000000000, -0.0008668400000000 ] - [ -0.0466892900000000, 0.2548027900000000, -0.0082448900000000 ] - [ -0.0006722900000000, 0.0086606500000000, 0.0049120500000000 ] - [ -0.0000138300000000, 0.0005809300000000, 0.0006699500000000 ] - [ -0.0000144100000000, 0.0010776500000000, -0.0002373100000000 ] - [ -0.0015453800000000, -0.0040531500000000, 0.0044488000000000 ] - [ -0.0000356300000000, 0.0001829500000000, -0.0003709600000000 ] - [ -0.0005038900000000, 0.0008331100000000, -0.0006106700000000 ] - [ -0.0024430000000000, 0.0054545100000000, 0.0031564100000000 ] - [ -0.0002058700000000, 0.0111071400000000, 0.0036574600000000 ] - [ 0.0004916800000000, 0.0008439000000000, -0.0006115100000000 ] - [ 0.0000362500000000, 0.0025654600000000, -0.0005574100000000 ] - [ 0.0031092900000000, 0.0111632900000000, -0.0008369000000000 ] - [ -0.0013427700000000, 0.0089493100000000, 0.0028637200000000 ] - [ 0.0000741000000000, -0.0004165900000000, -0.0081255100000000 ] - [ -0.0000572700000000, 0.0022316000000000, 0.0009013800000000 ] - [ 0.0253471700000000, 0.0113086800000000, -0.0157028700000000 ] - [ -0.0019442500000000, -0.4825123900000000, 0.0171763200000000 ] - [ -0.0003306300000000, 0.0002407300000000, 0.0002039800000000 ] - [ 0.0008236800000000, -0.0019040100000000, -0.0017857000000000 ] - [ 0.0025853000000000, 0.0078803800000000, 0.0003112500000000 ] - [ 0.0003859900000000, 0.0001697700000000, 0.0001343200000000 ] - [ -0.0015187400000000, -0.0187570100000000, 0.0053430600000000 ] - [ 0.0009356600000000, 0.0169359100000000, 0.0013395700000000 ] - [ -0.0008458100000000, -0.0020514500000000, -0.0018274500000000 ] - [ -0.0152977300000000, 0.0620879300000000, -0.0330004100000000 ] - [ -0.0006395500000000, -0.0011572100000000, 0.0000604400000000 ] - [ 0.0005957100000000, -0.0011527500000000, -0.0000380500000000 ] - [ -0.0114074800000000, -0.0034734200000000, 0.0044715400000000 ] - [ 0.0104196300000000, -0.0034249600000000, -0.0153599000000000 ] - [ 0.0000180000000000, -0.0011588000000000, -0.0011112200000000 ] - [ -0.0000117400000000, -0.0013523600000000, 0.0013383600000000 ] - [ 0.0002167600000000, 0.0051730900000000, -0.0033312000000000 ] - [ -0.0040643100000000, -0.0118713400000000, 0.0015839800000000 ] - [ 0.0000082500000000, 0.0002194300000000, -0.0016134100000000 ] - [ -0.0001026900000000, 0.0011285600000000, 0.0001015900000000 ] - [ 0.0046820500000000, -0.0018932000000000, 0.0008038800000000 ] - [ -0.0000260400000000, 0.0083553400000000, -0.0032047400000000 ] - [ 0.0002314900000000, 0.0000105400000000, 0.0002967800000000 ] - [ 0.0058602600000000, 0.0116746600000000, 0.0273308000000000 ] - [ 0.0000975400000000, 0.0011450900000000, 0.0001156100000000 ] - [ -0.0002107600000000, 0.0000158200000000, 0.0002588000000000 ] - [ -0.0003650100000000, 0.0068220500000000, -0.0019277100000000 ]- atom: 83 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012262200000000, 0.0023466000000000, 0.0014893700000000 ] - [ 0.0005150800000000, 0.0005065000000000, -0.0007841100000000 ] - [ -0.0005078300000000, 0.0005119700000000, -0.0007943300000000 ] - [ 0.0006370200000000, 0.0045663100000000, 0.0011055300000000 ] - [ 0.0000398200000000, -0.0001458600000000, -0.0005072700000000 ] - [ 0.0007051000000000, 0.0034944800000000, -0.0025604700000000 ] - [ -0.0197553800000000, -0.0705959700000000, -0.0841464400000000 ] - [ -0.0001162500000000, -0.0037930100000000, -0.0001531000000000 ] - [ 0.0021503100000000, 0.0034868600000000, 0.0000080600000000 ] - [ -0.0000008100000000, -0.0004169400000000, -0.0000522000000000 ] - [ 0.0000327600000000, -0.0000523500000000, 0.0005850600000000 ] - [ 0.0320647000000000, -0.0356624700000000, 0.0080290300000000 ] - [ -0.0557339500000000, -0.0718131700000000, 0.0752978200000000 ] - [ 0.0000750500000000, 0.0003745100000000, 0.0007478900000000 ] - [ 0.0010817500000000, -0.0011040600000000, -0.0016172500000000 ] - [ -0.0001172400000000, 0.0003275700000000, 0.0007292800000000 ] - [ 0.0096080200000000, -0.0043710300000000, 0.0028350700000000 ] - [ -0.0026748000000000, 0.0054078800000000, 0.0025884000000000 ] - [ -0.0009649800000000, -0.0011057800000000, -0.0015904300000000 ] - [ -0.0001723600000000, 0.0019853600000000, 0.0015711200000000 ] - [ 0.0029317100000000, 0.0007152900000000, -0.0096480300000000 ] - [ -0.0016381900000000, 0.0030023500000000, 0.0004247800000000 ] - [ -0.0000064100000000, 0.0002732700000000, 0.0006113900000000 ] - [ -0.0006337100000000, 0.0047522600000000, 0.0010186300000000 ] - [ 0.0003966100000000, 0.0007128100000000, 0.0004283400000000 ] - [ -0.0002591100000000, 0.0004222700000000, 0.0001309500000000 ] - [ -0.0004995700000000, 0.0059950900000000, 0.0018589800000000 ] - [ -0.0003961400000000, 0.0007130600000000, 0.0004393200000000 ] - [ 0.0004721000000000, 0.0064115400000000, 0.0011439000000000 ] - [ 0.0007676800000000, 0.0017093200000000, -0.0001286300000000 ] - [ 0.0002585800000000, 0.0004122300000000, 0.0001285900000000 ] - [ 0.0000156200000000, 0.0018620200000000, 0.0004666800000000 ] - [ 0.0032376000000000, 0.0068109500000000, -0.0002952900000000 ] - [ 0.0000975000000000, 0.0073474600000000, -0.0020352800000000 ] - [ 0.0000204200000000, 0.0019049900000000, -0.0019830400000000 ] - [ 0.0015387300000000, 0.0033446000000000, 0.0013692500000000 ] - [ 0.0001334900000000, -0.0003481200000000, 0.0000629100000000 ] - [ 0.0101808400000000, 0.0076044100000000, -0.0204971400000000 ] - [ -0.0005816900000000, -0.0010017500000000, -0.0028659700000000 ] - [ -0.0001168200000000, -0.0003460400000000, 0.0000343300000000 ] - [ -0.0007499000000000, 0.0060073700000000, -0.0043457800000000 ] - [ -0.0000419100000000, -0.0001646600000000, -0.0005016300000000 ] - [ 0.0000748500000000, 0.0002687600000000, 0.0001595300000000 ] - [ -0.0000722400000000, 0.0002869300000000, 0.0001814200000000 ] - [ 0.0000110400000000, -0.0002261700000000, -0.0003341900000000 ] - [ -0.0002079300000000, 0.0024414900000000, -0.0002478900000000 ] - [ 0.0074821300000000, 0.0005297200000000, 0.0048973300000000 ] - [ -0.0000022300000000, 0.0005026600000000, -0.0004376700000000 ] - [ 0.0005476700000000, 0.0005156200000000, -0.0009756600000000 ] - [ 0.0015081900000000, -0.0029442400000000, 0.0021034600000000 ] - [ -0.0006323400000000, 0.0023027200000000, 0.0000281900000000 ] - [ -0.0055400400000000, -0.0037339000000000, 0.0102169800000000 ] - [ -0.0005462500000000, 0.0005192600000000, -0.0009734200000000 ] - [ 0.0002558900000000, -0.0003235500000000, -0.0003157200000000 ] - [ 0.0008189800000000, 0.0021325400000000, 0.0003214700000000 ] - [ -0.0005524500000000, -0.0012672600000000, 0.0011702400000000 ] - [ 0.0000062800000000, 0.0003248900000000, -0.0023149200000000 ] - [ -0.0000279300000000, -0.0003422000000000, -0.0008263800000000 ] - [ -0.0187028500000000, 0.0075296800000000, -0.0054196500000000 ] - [ 0.0004462500000000, -0.0018430500000000, -0.0006767400000000 ] - [ 0.0016667300000000, 0.0211269200000000, 0.0018235200000000 ] - [ -0.0051252400000000, -0.0147008700000000, 0.0042200100000000 ] - [ -0.0002771300000000, 0.0001213000000000, -0.0000963400000000 ] - [ -0.0019771300000000, 0.0046178900000000, 0.0019258300000000 ] - [ -0.0004509300000000, -0.0018039700000000, -0.0007336500000000 ] - [ 0.0002776100000000, 0.0001393800000000, -0.0000375200000000 ] - [ 0.0434181700000000, -0.2390913100000000, 0.0080019500000000 ] - [ 0.0006870900000000, -0.0086376100000000, -0.0048274600000000 ] - [ -0.0000031200000000, -0.0005723800000000, -0.0007415100000000 ] - [ -0.0000025400000000, -0.0010779700000000, 0.0001621800000000 ] - [ 0.0015570100000000, 0.0040572700000000, -0.0043670600000000 ] - [ -0.0002937800000000, -0.0003504400000000, -0.0003172500000000 ] - [ -0.0007182500000000, -0.0008285000000000, 0.0006401000000000 ] - [ 0.0012430600000000, -0.0054341700000000, -0.0032122900000000 ] - [ 0.0014306700000000, -0.0111230600000000, -0.0037372700000000 ] - [ 0.0007307700000000, -0.0008391100000000, 0.0006408600000000 ] - [ -0.0000363800000000, -0.0025531900000000, 0.0018404400000000 ] - [ -0.0031470900000000, -0.0111686100000000, -0.0004246600000000 ] - [ 0.0013400400000000, -0.0090020000000000, -0.0015500500000000 ] - [ -0.0000760100000000, 0.0004723200000000, 0.0067964100000000 ] - [ 0.0000572100000000, -0.0022759700000000, -0.0021896100000000 ] - [ -0.0254689500000000, -0.0111212300000000, 0.0170884600000000 ] - [ 0.0087881400000000, 0.4644678700000000, -0.0142992000000000 ] - [ -0.0001952200000000, -0.0002933800000000, -0.0011678100000000 ] - [ -0.0002958200000000, 0.0019482600000000, 0.0008118300000000 ] - [ -0.0020544100000000, -0.0079298800000000, 0.0006550700000000 ] - [ 0.0001400000000000, -0.0002224200000000, -0.0010979700000000 ] - [ 0.0020524400000000, 0.0187961200000000, -0.0043962700000000 ] - [ -0.0014589200000000, -0.0169660500000000, -0.0003710100000000 ] - [ 0.0003181900000000, 0.0020954300000000, 0.0008532200000000 ] - [ 0.0138879100000000, -0.0615874000000000, 0.0329367200000000 ] - [ -0.0005831800000000, 0.0011508200000000, -0.0000911800000000 ] - [ 0.0006268700000000, 0.0011461300000000, 0.0000070300000000 ] - [ 0.0126061200000000, 0.0034381400000000, -0.0044249200000000 ] - [ -0.0103680600000000, 0.0033980500000000, 0.0165958400000000 ] - [ -0.0000178400000000, 0.0011530300000000, -0.0001731000000000 ] - [ 0.0000121000000000, 0.0013016100000000, -0.0000310300000000 ] - [ -0.0002152200000000, -0.0051231800000000, 0.0020189100000000 ] - [ 0.0040499400000000, 0.0117935100000000, -0.0028681400000000 ] - [ -0.0000082400000000, -0.0001750500000000, 0.0029044600000000 ] - [ -0.0004230200000000, -0.0010765700000000, 0.0008638800000000 ] - [ -0.0051931700000000, 0.0018870800000000, -0.0017490400000000 ] - [ 0.0005512600000000, -0.0083114500000000, 0.0022300200000000 ] - [ 0.0002949800000000, -0.0000563700000000, 0.0006692300000000 ] - [ -0.0053818200000000, -0.0116226200000000, -0.0284500400000000 ] - [ 0.0004281100000000, -0.0010932600000000, 0.0008501000000000 ] - [ -0.0003158400000000, -0.0000614600000000, 0.0007072500000000 ] - [ -0.0001637400000000, -0.0067736600000000, 0.0009564000000000 ]- atom: 83 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0033717100000000, 0.0008012000000000, 0.0067060300000000 ] - [ 0.0012663600000000, 0.0005442200000000, -0.0022603900000000 ] - [ -0.0012524800000000, 0.0005530000000000, -0.0022831600000000 ] - [ -0.0048717700000000, -0.0009104800000000, 0.0088414000000000 ] - [ -0.0004009300000000, 0.0009848100000000, -0.0039675600000000 ] - [ -0.0002437100000000, -0.0009077500000000, 0.0022488300000000 ] - [ 0.0383157500000000, 0.0805410800000000, 0.1992725800000000 ] - [ -0.0058642200000000, 0.0047523700000000, 0.0175841900000000 ] - [ 0.0003803200000000, -0.0001202300000000, 0.0008475400000000 ] - [ -0.0002271200000000, -0.0001564200000000, -0.0016770000000000 ] - [ -0.0000207000000000, -0.0003574600000000, -0.0001179900000000 ] - [ 0.0523842200000000, -0.0077128500000000, 0.0439736700000000 ] - [ -0.0973590900000000, -0.0749834500000000, 0.1591471700000000 ] - [ -0.0000259200000000, 0.0000852900000000, 0.0000199600000000 ] - [ 0.0018160300000000, -0.0010487700000000, -0.0036391300000000 ] - [ 0.0000433900000000, 0.0001055200000000, 0.0000234200000000 ] - [ 0.0152049100000000, -0.0024162500000000, 0.0069627200000000 ] - [ -0.0009513600000000, 0.0009762300000000, 0.0015104900000000 ] - [ -0.0013173300000000, -0.0008232500000000, -0.0039797400000000 ] - [ -0.0000094400000000, 0.0007735300000000, 0.0012905600000000 ] - [ 0.0041902500000000, 0.0026421700000000, -0.0118611800000000 ] - [ 0.0025495700000000, -0.0024575500000000, 0.0019571300000000 ] - [ -0.0000023700000000, 0.0000854500000000, -0.0000892900000000 ] - [ 0.0008760800000000, -0.0018889600000000, 0.0004023700000000 ] - [ 0.0003149400000000, -0.0000985600000000, -0.0009498200000000 ] - [ -0.0002962200000000, 0.0000992700000000, -0.0006126300000000 ] - [ 0.0010131200000000, -0.0193323000000000, -0.0032172500000000 ] - [ -0.0003167300000000, -0.0000893000000000, -0.0009897400000000 ] - [ -0.0008341300000000, -0.0046311600000000, 0.0004015500000000 ] - [ -0.0010537700000000, -0.0035780600000000, 0.0028159400000000 ] - [ 0.0002948100000000, 0.0001030400000000, -0.0005953100000000 ] - [ 0.0000273200000000, 0.0014135900000000, -0.0001201300000000 ] - [ 0.0059883600000000, 0.0196363500000000, 0.0058955300000000 ] - [ -0.0003609100000000, 0.0028602000000000, 0.0017969900000000 ] - [ 0.0001095200000000, 0.0039022800000000, -0.0034585300000000 ] - [ 0.0007487200000000, 0.0007040800000000, 0.0012280400000000 ] - [ -0.0009082100000000, -0.0001058300000000, -0.0019684300000000 ] - [ -0.0006493800000000, 0.0028846900000000, 0.0032661800000000 ] - [ 0.0022404500000000, 0.0006956200000000, 0.0035463600000000 ] - [ 0.0008770000000000, -0.0000861700000000, -0.0019073900000000 ] - [ 0.0002327500000000, -0.0009200300000000, 0.0023004800000000 ] - [ 0.0003621700000000, 0.0010310900000000, -0.0041473300000000 ] - [ -0.0001594400000000, -0.0004564800000000, -0.0014508700000000 ] - [ 0.0001583900000000, -0.0004746000000000, -0.0014704700000000 ] - [ -0.0000076600000000, -0.0002678800000000, -0.0018990600000000 ] - [ -0.0004404800000000, -0.0003807400000000, 0.0006635700000000 ] - [ -0.0165352100000000, -0.0034128200000000, -0.0063645100000000 ] - [ -0.0000031000000000, 0.0002813400000000, -0.0010379500000000 ] - [ 0.0007828600000000, 0.0005371700000000, -0.0016298000000000 ] - [ 0.0008923800000000, 0.0003319800000000, 0.0005307800000000 ] - [ -0.0000430900000000, -0.0001433100000000, 0.0000773200000000 ] - [ 0.0067355800000000, 0.0020882500000000, -0.0144920000000000 ] - [ -0.0007756900000000, 0.0005310500000000, -0.0016372400000000 ] - [ 0.0015853800000000, -0.0009712200000000, -0.0033776700000000 ] - [ 0.0003057600000000, 0.0001776800000000, 0.0003632700000000 ] - [ 0.0011576000000000, 0.0012501400000000, -0.0077448100000000 ] - [ 0.0000395200000000, -0.0002225100000000, -0.0023385500000000 ] - [ 0.0000551900000000, -0.0004227400000000, -0.0017428300000000 ] - [ -0.0018102500000000, 0.0003114600000000, 0.0035193000000000 ] - [ 0.0005260300000000, -0.0022765300000000, -0.0024044000000000 ] - [ 0.0006750200000000, 0.0029654500000000, 0.0025199700000000 ] - [ -0.0036527100000000, -0.0078199600000000, 0.0070316000000000 ] - [ -0.0002749200000000, 0.0000033100000000, -0.0011137800000000 ] - [ -0.0006025500000000, 0.0002203100000000, 0.0024188800000000 ] - [ -0.0005426400000000, -0.0021749500000000, -0.0022118500000000 ] - [ 0.0002741000000000, -0.0000581000000000, -0.0011518700000000 ] - [ 0.0024474200000000, -0.0141328600000000, 0.0321954100000000 ] - [ 0.0016721100000000, 0.0047223000000000, -0.0003396500000000 ] - [ -0.0000072300000000, -0.0002863600000000, -0.0013463300000000 ] - [ -0.0000062000000000, 0.0017549600000000, -0.0025081300000000 ] - [ 0.0003685300000000, 0.0023333900000000, -0.0007421900000000 ] - [ -0.0015108000000000, -0.0009223800000000, -0.0034135900000000 ] - [ -0.0009402000000000, -0.0000856700000000, 0.0028750400000000 ] - [ -0.0041412700000000, 0.0041491900000000, -0.0062897700000000 ] - [ -0.0001489100000000, 0.0146010600000000, -0.0116775300000000 ] - [ 0.0009489800000000, -0.0000894300000000, 0.0029221100000000 ] - [ -0.0000545400000000, -0.0035384500000000, 0.0042812600000000 ] - [ 0.0021480600000000, -0.0107803000000000, -0.0162172600000000 ] - [ 0.0001973900000000, -0.0020568600000000, -0.0017059900000000 ] - [ -0.0008996300000000, -0.0021525300000000, 0.0113283100000000 ] - [ -0.0000343000000000, -0.0012215100000000, -0.0012231300000000 ] - [ -0.0383121300000000, -0.0257227700000000, 0.0185908500000000 ] - [ 0.0129513200000000, 0.0221905800000000, -0.4745183700000000 ] - [ -0.0002287500000000, 0.0006625400000000, 0.0009784300000000 ] - [ -0.0000044900000000, 0.0013264000000000, 0.0051674700000000 ] - [ -0.0003135500000000, 0.0001394400000000, -0.0028877400000000 ] - [ 0.0002631700000000, 0.0005923500000000, 0.0009582400000000 ] - [ 0.0043877200000000, 0.0049111700000000, -0.0240123300000000 ] - [ -0.0002856800000000, -0.0008938500000000, -0.0035219400000000 ] - [ 0.0004480200000000, 0.0013681000000000, 0.0058578200000000 ] - [ 0.0030958700000000, -0.0129690100000000, -0.0032895300000000 ] - [ -0.0003162000000000, 0.0016324100000000, 0.0030586000000000 ] - [ 0.0002266500000000, 0.0014937500000000, 0.0028870100000000 ] - [ 0.0023640100000000, 0.0032092500000000, -0.0087497200000000 ] - [ -0.0033361300000000, -0.0068067300000000, -0.0006326600000000 ] - [ 0.0000227000000000, -0.0009132300000000, 0.0032543800000000 ] - [ -0.0000529200000000, -0.0003887700000000, 0.0086834500000000 ] - [ -0.0003350900000000, -0.0014954800000000, 0.0014529300000000 ] - [ -0.0095716600000000, -0.0064156700000000, 0.0100243400000000 ] - [ -0.0000157900000000, -0.0002128600000000, 0.0036452100000000 ] - [ -0.0004267600000000, -0.0003555200000000, 0.0027251900000000 ] - [ 0.0109085400000000, 0.0012467300000000, -0.0108560900000000 ] - [ 0.0006844300000000, 0.0027439100000000, -0.0017025900000000 ] - [ 0.0006543500000000, 0.0001573400000000, 0.0055809600000000 ] - [ 0.0133173800000000, 0.0277160700000000, 0.0539375900000000 ] - [ 0.0004322900000000, -0.0003417000000000, 0.0027524200000000 ] - [ -0.0006407800000000, 0.0001957500000000, 0.0053947400000000 ] - [ 0.0000620800000000, 0.0014687200000000, -0.0021713700000000 ]- atom: 83 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0029664100000000, -0.0008037600000000, -0.0062828600000000 ] - [ -0.0008588800000000, -0.0005420700000000, 0.0018370200000000 ] - [ 0.0008452800000000, -0.0005513900000000, 0.0018562800000000 ] - [ 0.0044644000000000, 0.0009043800000000, -0.0084198300000000 ] - [ 0.0003995500000000, -0.0009824600000000, 0.0039614600000000 ] - [ 0.0002444000000000, 0.0009105000000000, -0.0022528100000000 ] - [ -0.0414993800000000, -0.0871624100000000, -0.2109449200000000 ] - [ 0.0058864000000000, -0.0047669400000000, -0.0176396200000000 ] - [ -0.0003768300000000, -0.0002574400000000, -0.0014702500000000 ] - [ 0.0002238600000000, 0.0005394600000000, 0.0022960500000000 ] - [ 0.0000209500000000, -0.0000218300000000, 0.0007444700000000 ] - [ -0.0530776200000000, 0.0080878100000000, -0.0452966600000000 ] - [ 0.0920323500000000, 0.0708604500000000, -0.1544536900000000 ] - [ 0.0003526700000000, -0.0002537500000000, 0.0006693100000000 ] - [ -0.0021397700000000, 0.0012177600000000, 0.0043269100000000 ] - [ -0.0003698500000000, -0.0002735300000000, 0.0006695300000000 ] - [ -0.0154939600000000, 0.0025776800000000, -0.0076049600000000 ] - [ 0.0012715700000000, -0.0011372900000000, -0.0021928000000000 ] - [ 0.0016457400000000, 0.0009943200000000, 0.0046591200000000 ] - [ 0.0000091000000000, 0.0000649500000000, -0.0012785700000000 ] - [ -0.0041737400000000, -0.0034650800000000, 0.0118966800000000 ] - [ -0.0025477800000000, 0.0024558200000000, -0.0035809000000000 ] - [ 0.0000023700000000, -0.0000838600000000, 0.0017085600000000 ] - [ -0.0001784900000000, 0.0009406300000000, -0.0013049200000000 ] - [ 0.0003838100000000, 0.0010486600000000, 0.0018475900000000 ] - [ -0.0004006400000000, -0.0010447400000000, 0.0015096100000000 ] - [ -0.0017005400000000, 0.0202606100000000, 0.0022979700000000 ] - [ -0.0003810700000000, 0.0010395800000000, 0.0018885900000000 ] - [ 0.0001357100000000, 0.0036808000000000, -0.0013044800000000 ] - [ 0.0017523600000000, 0.0045281100000000, -0.0037249600000000 ] - [ 0.0004029500000000, -0.0010481000000000, 0.0014934000000000 ] - [ -0.0000102000000000, -0.0014139600000000, 0.0002059100000000 ] - [ -0.0060116900000000, -0.0196556600000000, -0.0059646000000000 ] - [ 0.0003439600000000, -0.0028716600000000, -0.0018707500000000 ] - [ -0.0000910400000000, -0.0038863100000000, 0.0035360800000000 ] - [ -0.0010707300000000, -0.0008678700000000, -0.0019098600000000 ] - [ 0.0013138300000000, 0.0001034200000000, 0.0023900400000000 ] - [ 0.0010730900000000, -0.0028924900000000, -0.0037448600000000 ] - [ -0.0026640000000000, -0.0006962300000000, -0.0039930600000000 ] - [ -0.0012828400000000, 0.0000845400000000, 0.0023267400000000 ] - [ -0.0002334800000000, 0.0009261200000000, -0.0023072300000000 ] - [ -0.0003613000000000, -0.0010277800000000, 0.0041392800000000 ] - [ 0.0001589900000000, 0.0004551500000000, 0.0014495200000000 ] - [ -0.0001577500000000, 0.0004739400000000, 0.0014693500000000 ] - [ 0.0000082500000000, -0.0001141600000000, 0.0012724000000000 ] - [ 0.0004401500000000, 0.0007638000000000, -0.0000415600000000 ] - [ 0.0165339600000000, 0.0030525300000000, 0.0069685600000000 ] - [ 0.0000034200000000, 0.0000962600000000, 0.0004114100000000 ] - [ -0.0004575900000000, -0.0003702400000000, 0.0009372700000000 ] - [ -0.0005854500000000, -0.0004908800000000, 0.0001421900000000 ] - [ -0.0002779200000000, 0.0003080200000000, 0.0006077300000000 ] - [ -0.0070611900000000, -0.0022325800000000, 0.0151975700000000 ] - [ 0.0004501000000000, -0.0003636400000000, 0.0009477600000000 ] - [ -0.0012603600000000, 0.0008036600000000, 0.0026864000000000 ] - [ 0.0000152800000000, -0.0000127000000000, 0.0003201900000000 ] - [ -0.0011611600000000, -0.0004132400000000, 0.0077438400000000 ] - [ -0.0000390600000000, -0.0006169000000000, 0.0023308300000000 ] - [ -0.0000546200000000, 0.0004202000000000, 0.0001208300000000 ] - [ 0.0017763800000000, -0.0002847700000000, -0.0019354800000000 ] - [ 0.0001728500000000, 0.0013222700000000, 0.0015006900000000 ] - [ 0.0000280100000000, -0.0019579700000000, -0.0016182100000000 ] - [ 0.0029831300000000, 0.0069067500000000, -0.0061397400000000 ] - [ -0.0004225500000000, 0.0009401400000000, 0.0002155700000000 ] - [ -0.0000986800000000, 0.0007416300000000, -0.0015181500000000 ] - [ -0.0001569200000000, 0.0012225300000000, 0.0013099300000000 ] - [ 0.0004225300000000, 0.0010001100000000, 0.0002524700000000 ] - [ -0.0014380700000000, 0.0115284500000000, -0.0310241800000000 ] - [ -0.0016626900000000, -0.0047465800000000, 0.0004187000000000 ] - [ -0.0000097800000000, 0.0002874000000000, 0.0012613000000000 ] - [ -0.0000109100000000, -0.0017636800000000, 0.0024270900000000 ] - [ -0.0003521000000000, -0.0023295000000000, 0.0008166500000000 ] - [ 0.0011850900000000, 0.0007545900000000, 0.0027246600000000 ] - [ -0.0002838500000000, 0.0000818600000000, -0.0028357600000000 ] - [ 0.0029149500000000, -0.0041481200000000, 0.0062610700000000 ] - [ 0.0013747700000000, -0.0146026600000000, 0.0116554500000000 ] - [ 0.0002756600000000, 0.0000856500000000, -0.0028828400000000 ] - [ 0.0000540500000000, 0.0035272900000000, -0.0029882200000000 ] - [ -0.0021444400000000, 0.0107867400000000, 0.0149129700000000 ] - [ -0.0001954200000000, 0.0019990000000000, 0.0029857000000000 ] - [ 0.0008884400000000, 0.0021944700000000, -0.0126162600000000 ] - [ 0.0000342700000000, 0.0011626500000000, -0.0000880100000000 ] - [ 0.0380574500000000, 0.0256034900000000, -0.0172693500000000 ] - [ -0.0039399600000000, -0.0091930700000000, 0.4824732200000000 ] - [ -0.0002967300000000, -0.0007091500000000, -0.0019460100000000 ] - [ 0.0005342800000000, -0.0012711100000000, -0.0061221900000000 ] - [ 0.0008359900000000, -0.0002042800000000, 0.0038492100000000 ] - [ 0.0002626200000000, -0.0006396000000000, -0.0019256000000000 ] - [ -0.0038620500000000, -0.0048281300000000, 0.0249386000000000 ] - [ -0.0002419000000000, 0.0008169200000000, 0.0044817700000000 ] - [ -0.0009721600000000, -0.0013125100000000, -0.0068049800000000 ] - [ -0.0043469800000000, 0.0129618800000000, 0.0034160700000000 ] - [ -0.0009084200000000, -0.0016231200000000, -0.0030898800000000 ] - [ 0.0009967300000000, -0.0014866200000000, -0.0029203000000000 ] - [ -0.0011166900000000, -0.0032361400000000, 0.0088072600000000 ] - [ 0.0033493000000000, 0.0068345000000000, 0.0019490000000000 ] - [ -0.0000220500000000, 0.0009186900000000, -0.0045402400000000 ] - [ 0.0000537900000000, 0.0003332000000000, -0.0073854600000000 ] - [ 0.0003347000000000, 0.0015553700000000, -0.0027376500000000 ] - [ 0.0096095100000000, 0.0063683000000000, -0.0113388800000000 ] - [ 0.0000157600000000, 0.0002720400000000, -0.0023381200000000 ] - [ -0.0000981900000000, 0.0004066900000000, -0.0017562300000000 ] - [ -0.0114403300000000, -0.0013064500000000, 0.0099288700000000 ] - [ -0.0001602800000000, -0.0026907100000000, 0.0007482600000000 ] - [ -0.0001300800000000, -0.0002147600000000, -0.0046092500000000 ] - [ -0.0129410500000000, -0.0280670700000000, -0.0551942000000000 ] - [ 0.0000926000000000, 0.0003925300000000, -0.0017830600000000 ] - [ 0.0001156500000000, -0.0002523200000000, -0.0044237100000000 ] - [ -0.0005853800000000, -0.0014149700000000, 0.0012151000000000 ]