# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2f3d015-c451-43a6-a968-0de38d297626/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 Sr2TaN3 / C2/c (15) / materials id 17518](https://mdr.nims.go.jp/datasets/a4334f76-31e0-4e51-9360-45612c633c5e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.991774750000000, -5.599839250000000, -0.008974305000000 ] # a - [ 2.991774750000000, 5.599839250000000, -0.008974305000000 ] # b - [ -0.496059200000000, 0.000000000000000, 12.502617989999999 ] # c points: - symbol: N # 1 coordinates: [ 0.497549080000000, 0.502450920000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.502450920000000, 0.497549080000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.087335910000000, 0.912664090000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.912664090000000, 0.087335910000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.671672560000000, 0.997980720000000, 0.124253620000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.002019280000000, 0.328327440000000, 0.375746380000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.328327440000000, 0.002019280000000, 0.875746380000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.997980720000000, 0.671672560000000, 0.624253620000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.385380880000000, 0.198307980000000, 0.459723680000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.198307980000000, 0.385380880000000, 0.959723680000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.614619120000000, 0.801692020000000, 0.540276320000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.801692020000000, 0.614619120000000, 0.040276320000000 ] mass: 14.006700 - symbol: Sr # 13 coordinates: [ 0.459439240000000, 0.055633060000000, 0.640778440000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.613518060000000, 0.844922080000000, 0.923245280000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.844922080000000, 0.613518060000000, 0.423245280000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.386481940000000, 0.155077920000000, 0.076754720000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.540560760000000, 0.944366940000000, 0.359221560000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.055633060000000, 0.459439240000000, 0.140778440000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.944366940000000, 0.540560760000000, 0.859221560000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.155077920000000, 0.386481940000000, 0.576754720000000 ] mass: 87.620000 - symbol: Ta # 21 coordinates: [ 0.234458720000000, 0.231117260000000, 0.836089160000000 ] mass: 180.947880 - symbol: Ta # 22 coordinates: [ 0.768882740000000, 0.765541280000000, 0.663910840000000 ] mass: 180.947880 - symbol: Ta # 23 coordinates: [ 0.765541280000000, 0.768882740000000, 0.163910840000000 ] mass: 180.947880 - symbol: Ta # 24 coordinates: [ 0.231117260000000, 0.234458720000000, 0.336089160000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.167144774172573, -0.089288277337604, 0.006631707297347 ] # a* - [ 0.167144774172573, 0.089288277337604, 0.006631707297347 ] # b* - [ 0.000239951054056, 0.000000000000000, 0.079992768772736 ] # c*unit_cell: lattice: - [ 5.983549500000000, 0.000000000000000, -0.017948610000000 ] # a - [ 0.000000000000000, 11.199678499999999, 0.000000000000000 ] # b - [ -0.496059200000000, 0.000000000000000, 12.502617989999999 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.002450920000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.497549080000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.500000000000000, 0.412664090000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.087335910000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.834826640000000, 0.163154080000000, 0.124253620000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.165173360000000, 0.163154080000000, 0.375746380000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.665173360000000, 0.336845920000000, 0.875746380000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.334826640000000, 0.336845920000000, 0.624253620000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.791844430000000, 0.406463550000000, 0.459723680000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.291844430000000, 0.093536450000000, 0.959723680000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.708155570000000, 0.093536450000000, 0.540276320000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.208155570000000, 0.406463550000000, 0.040276320000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.502450920000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.500000000000000, 0.997549080000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 15 coordinates: [ 0.000000000000000, 0.912664090000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.587335910000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 17 coordinates: [ 0.334826640000000, 0.663154080000000, 0.124253620000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 18 coordinates: [ 0.665173360000000, 0.663154080000000, 0.375746380000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 19 coordinates: [ 0.165173360000000, 0.836845920000000, 0.875746380000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 20 coordinates: [ 0.834826640000000, 0.836845920000000, 0.624253620000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 21 coordinates: [ 0.291844430000000, 0.906463550000000, 0.459723680000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 22 coordinates: [ 0.791844430000000, 0.593536450000000, 0.959723680000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 23 coordinates: [ 0.208155570000000, 0.593536450000000, 0.540276320000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 24 coordinates: [ 0.708155570000000, 0.906463550000000, 0.040276320000000 ] mass: 14.006700 reduced_to: 12 - symbol: Sr # 25 coordinates: [ 0.757536150000000, 0.298096910000000, 0.640778440000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.729220070000000, 0.115702010000000, 0.923245280000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.229220070000000, 0.384297990000000, 0.423245280000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.770779930000000, 0.384297990000000, 0.076754720000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 29 coordinates: [ 0.742463850000000, 0.201903090000000, 0.359221560000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.257536150000000, 0.201903090000000, 0.140778440000000 ] mass: 87.620000 reduced_to: 30 - symbol: Sr # 31 coordinates: [ 0.242463850000000, 0.298096910000000, 0.859221560000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.270779930000000, 0.115702010000000, 0.576754720000000 ] mass: 87.620000 reduced_to: 32 - symbol: Sr # 33 coordinates: [ 0.257536150000000, 0.798096910000000, 0.640778440000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 34 coordinates: [ 0.229220070000000, 0.615702010000000, 0.923245280000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 35 coordinates: [ 0.729220070000000, 0.884297990000000, 0.423245280000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 36 coordinates: [ 0.270779930000000, 0.884297990000000, 0.076754720000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 37 coordinates: [ 0.242463850000000, 0.701903090000000, 0.359221560000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 38 coordinates: [ 0.757536150000000, 0.701903090000000, 0.140778440000000 ] mass: 87.620000 reduced_to: 30 - symbol: Sr # 39 coordinates: [ 0.742463850000000, 0.798096910000000, 0.859221560000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 40 coordinates: [ 0.770779930000000, 0.615702010000000, 0.576754720000000 ] mass: 87.620000 reduced_to: 32 - symbol: Ta # 41 coordinates: [ 0.732787990000000, 0.498329270000000, 0.836089160000000 ] mass: 180.947880 reduced_to: 41 - symbol: Ta # 42 coordinates: [ 0.267212010000000, 0.498329270000000, 0.663910840000000 ] mass: 180.947880 reduced_to: 42 - symbol: Ta # 43 coordinates: [ 0.767212010000000, 0.001670730000000, 0.163910840000000 ] mass: 180.947880 reduced_to: 43 - symbol: Ta # 44 coordinates: [ 0.232787990000000, 0.001670730000000, 0.336089160000000 ] mass: 180.947880 reduced_to: 44 - symbol: Ta # 45 coordinates: [ 0.232787990000000, 0.998329270000000, 0.836089160000000 ] mass: 180.947880 reduced_to: 41 - symbol: Ta # 46 coordinates: [ 0.767212010000000, 0.998329270000000, 0.663910840000000 ] mass: 180.947880 reduced_to: 42 - symbol: Ta # 47 coordinates: [ 0.267212010000000, 0.501670730000000, 0.163910840000000 ] mass: 180.947880 reduced_to: 43 - symbol: Ta # 48 coordinates: [ 0.732787990000000, 0.501670730000000, 0.336089160000000 ] mass: 180.947880 reduced_to: 44supercell: lattice: - [ 11.967098999999999, 0.000000000000000, -0.035897220000000 ] # a - [ 0.000000000000000, 11.199678499999999, 0.000000000000000 ] # b - [ -0.496059200000000, 0.000000000000000, 12.502617989999999 ] # c points: - symbol: N # 1 coordinates: [ 0.250000000000000, 0.002450920000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.750000000000000, 0.002450920000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.497549080000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.497549080000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 5 coordinates: [ 0.250000000000000, 0.412664090000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.750000000000000, 0.412664090000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.087335910000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.087335910000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 9 coordinates: [ 0.417413320000000, 0.163154080000000, 0.124253620000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.917413320000000, 0.163154080000000, 0.124253620000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.082586680000000, 0.163154080000000, 0.375746380000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.582586680000000, 0.163154080000000, 0.375746380000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 13 coordinates: [ 0.332586680000000, 0.336845920000000, 0.875746380000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.832586680000000, 0.336845920000000, 0.875746380000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.167413320000000, 0.336845920000000, 0.624253620000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.667413320000000, 0.336845920000000, 0.624253620000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 17 coordinates: [ 0.395922215000000, 0.406463550000000, 0.459723680000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.895922215000000, 0.406463550000000, 0.459723680000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.145922215000000, 0.093536450000000, 0.959723680000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.645922215000000, 0.093536450000000, 0.959723680000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 21 coordinates: [ 0.354077785000000, 0.093536450000000, 0.540276320000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.854077785000000, 0.093536450000000, 0.540276320000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.104077785000000, 0.406463550000000, 0.040276320000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.604077785000000, 0.406463550000000, 0.040276320000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.502450920000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 26 coordinates: [ 0.500000000000000, 0.502450920000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 27 coordinates: [ 0.250000000000000, 0.997549080000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 28 coordinates: [ 0.750000000000000, 0.997549080000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 29 coordinates: [ 0.000000000000000, 0.912664090000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 30 coordinates: [ 0.500000000000000, 0.912664090000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 31 coordinates: [ 0.250000000000000, 0.587335910000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 32 coordinates: [ 0.750000000000000, 0.587335910000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 33 coordinates: [ 0.167413320000000, 0.663154080000000, 0.124253620000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 34 coordinates: [ 0.667413320000000, 0.663154080000000, 0.124253620000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 35 coordinates: [ 0.332586680000000, 0.663154080000000, 0.375746380000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 36 coordinates: [ 0.832586680000000, 0.663154080000000, 0.375746380000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 37 coordinates: [ 0.082586680000000, 0.836845920000000, 0.875746380000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 38 coordinates: [ 0.582586680000000, 0.836845920000000, 0.875746380000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 39 coordinates: [ 0.417413320000000, 0.836845920000000, 0.624253620000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 40 coordinates: [ 0.917413320000000, 0.836845920000000, 0.624253620000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 41 coordinates: [ 0.145922215000000, 0.906463550000000, 0.459723680000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 42 coordinates: [ 0.645922215000000, 0.906463550000000, 0.459723680000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 43 coordinates: [ 0.395922215000000, 0.593536450000000, 0.959723680000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 44 coordinates: [ 0.895922215000000, 0.593536450000000, 0.959723680000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 45 coordinates: [ 0.104077785000000, 0.593536450000000, 0.540276320000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 46 coordinates: [ 0.604077785000000, 0.593536450000000, 0.540276320000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 47 coordinates: [ 0.354077785000000, 0.906463550000000, 0.040276320000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 48 coordinates: [ 0.854077785000000, 0.906463550000000, 0.040276320000000 ] mass: 14.006700 reduced_to: 23 - symbol: Sr # 49 coordinates: [ 0.378768075000000, 0.298096910000000, 0.640778440000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.878768075000000, 0.298096910000000, 0.640778440000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.364610035000000, 0.115702010000000, 0.923245280000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 52 coordinates: [ 0.864610035000000, 0.115702010000000, 0.923245280000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 53 coordinates: [ 0.114610035000000, 0.384297990000000, 0.423245280000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.614610035000000, 0.384297990000000, 0.423245280000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.385389965000000, 0.384297990000000, 0.076754720000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.885389965000000, 0.384297990000000, 0.076754720000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.371231925000000, 0.201903090000000, 0.359221560000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.871231925000000, 0.201903090000000, 0.359221560000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.128768075000000, 0.201903090000000, 0.140778440000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 60 coordinates: [ 0.628768075000000, 0.201903090000000, 0.140778440000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 61 coordinates: [ 0.121231925000000, 0.298096910000000, 0.859221560000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.621231925000000, 0.298096910000000, 0.859221560000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.135389965000000, 0.115702010000000, 0.576754720000000 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 64 coordinates: [ 0.635389965000000, 0.115702010000000, 0.576754720000000 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 65 coordinates: [ 0.128768075000000, 0.798096910000000, 0.640778440000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 66 coordinates: [ 0.628768075000000, 0.798096910000000, 0.640778440000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 67 coordinates: [ 0.114610035000000, 0.615702010000000, 0.923245280000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 68 coordinates: [ 0.614610035000000, 0.615702010000000, 0.923245280000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 69 coordinates: [ 0.364610035000000, 0.884297990000000, 0.423245280000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 70 coordinates: [ 0.864610035000000, 0.884297990000000, 0.423245280000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 71 coordinates: [ 0.135389965000000, 0.884297990000000, 0.076754720000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 72 coordinates: [ 0.635389965000000, 0.884297990000000, 0.076754720000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 73 coordinates: [ 0.121231925000000, 0.701903090000000, 0.359221560000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 74 coordinates: [ 0.621231925000000, 0.701903090000000, 0.359221560000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 75 coordinates: [ 0.378768075000000, 0.701903090000000, 0.140778440000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 76 coordinates: [ 0.878768075000000, 0.701903090000000, 0.140778440000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 77 coordinates: [ 0.371231925000000, 0.798096910000000, 0.859221560000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 78 coordinates: [ 0.871231925000000, 0.798096910000000, 0.859221560000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 79 coordinates: [ 0.385389965000000, 0.615702010000000, 0.576754720000000 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 80 coordinates: [ 0.885389965000000, 0.615702010000000, 0.576754720000000 ] mass: 87.620000 reduced_to: 63 - symbol: Ta # 81 coordinates: [ 0.366393995000000, 0.498329270000000, 0.836089160000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 82 coordinates: [ 0.866393995000000, 0.498329270000000, 0.836089160000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 83 coordinates: [ 0.133606005000000, 0.498329270000000, 0.663910840000000 ] mass: 180.947880 reduced_to: 83 - symbol: Ta # 84 coordinates: [ 0.633606005000000, 0.498329270000000, 0.663910840000000 ] mass: 180.947880 reduced_to: 83 - symbol: Ta # 85 coordinates: [ 0.383606005000000, 0.001670730000000, 0.163910840000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 86 coordinates: [ 0.883606005000000, 0.001670730000000, 0.163910840000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 87 coordinates: [ 0.116393995000000, 0.001670730000000, 0.336089160000000 ] mass: 180.947880 reduced_to: 87 - symbol: Ta # 88 coordinates: [ 0.616393995000000, 0.001670730000000, 0.336089160000000 ] mass: 180.947880 reduced_to: 87 - symbol: Ta # 89 coordinates: [ 0.116393995000000, 0.998329270000000, 0.836089160000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 90 coordinates: [ 0.616393995000000, 0.998329270000000, 0.836089160000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 91 coordinates: [ 0.383606005000000, 0.998329270000000, 0.663910840000000 ] mass: 180.947880 reduced_to: 83 - symbol: Ta # 92 coordinates: [ 0.883606005000000, 0.998329270000000, 0.663910840000000 ] mass: 180.947880 reduced_to: 83 - symbol: Ta # 93 coordinates: [ 0.133606005000000, 0.501670730000000, 0.163910840000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 94 coordinates: [ 0.633606005000000, 0.501670730000000, 0.163910840000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 95 coordinates: [ 0.366393995000000, 0.501670730000000, 0.336089160000000 ] mass: 180.947880 reduced_to: 87 - symbol: Ta # 96 coordinates: [ 0.866393995000000, 0.501670730000000, 0.336089160000000 ] mass: 180.947880 reduced_to: 87displacements:- atom: 1 displacement: [ 0.0099999550105236, 0.0000000000000000, -0.0000299964582062 ] forces: - [ -0.2915150700000000, -0.0009587200000000, 0.1651406000000000 ] - [ 0.0098495600000000, -0.0010145200000000, -0.0037262200000000 ] - [ 0.0006632000000000, 0.0011064000000000, -0.0005679100000000 ] - [ 0.0006627700000000, 0.0009244900000000, -0.0005708000000000 ] - [ -0.0027994400000000, 0.0032652800000000, 0.0005496900000000 ] - [ 0.0019566800000000, 0.0032640900000000, 0.0011575000000000 ] - [ -0.0001461400000000, -0.0032889000000000, -0.0011467800000000 ] - [ -0.0001556400000000, -0.0032425200000000, -0.0011554100000000 ] - [ 0.0046262400000000, 0.0273543800000000, -0.0067595400000000 ] - [ 0.0010575400000000, -0.0011818800000000, 0.0015153300000000 ] - [ 0.0053173000000000, -0.0255846500000000, -0.0064638900000000 ] - [ 0.0016800100000000, 0.0026864400000000, 0.0018148800000000 ] - [ -0.0006608300000000, 0.0006338000000000, -0.0012786400000000 ] - [ 0.0009903800000000, -0.0006925300000000, 0.0002148700000000 ] - [ -0.0012991100000000, -0.0021088800000000, -0.0015665800000000 ] - [ 0.0003458900000000, -0.0007792600000000, -0.0000750900000000 ] - [ -0.0000876500000000, 0.0000461300000000, 0.0016512400000000 ] - [ 0.0017139300000000, -0.0031837400000000, 0.0011914100000000 ] - [ -0.0024416500000000, 0.0021905400000000, 0.0015267900000000 ] - [ 0.0027807500000000, 0.0014317700000000, -0.0003982700000000 ] - [ -0.0034872700000000, 0.0016121700000000, -0.0007043000000000 ] - [ 0.0017399900000000, 0.0023731700000000, -0.0025817600000000 ] - [ -0.0011300800000000, -0.0038656400000000, -0.0005332200000000 ] - [ 0.0006758000000000, -0.0006152000000000, -0.0009946200000000 ] - [ 0.0000378700000000, -0.0012854900000000, 0.0007508700000000 ] - [ 0.0000241900000000, -0.0007443600000000, 0.0007602100000000 ] - [ -0.0014761600000000, 0.0010149300000000, -0.0019200400000000 ] - [ 0.0026777100000000, 0.0010159400000000, -0.0012317100000000 ] - [ 0.0218206100000000, 0.0096382100000000, 0.0127390200000000 ] - [ 0.0220088700000000, -0.0031884600000000, 0.0128164800000000 ] - [ -0.0021171400000000, -0.0032653300000000, -0.0015810100000000 ] - [ 0.0009463000000000, -0.0032667300000000, 0.0002087200000000 ] - [ -0.0028956900000000, 0.0006841800000000, 0.0008840600000000 ] - [ 0.0012319200000000, -0.0000150300000000, -0.0001067400000000 ] - [ -0.0022562100000000, 0.0008237800000000, 0.0011663800000000 ] - [ 0.0018755400000000, 0.0014795600000000, 0.0001838500000000 ] - [ -0.0009769200000000, -0.0008588000000000, 0.0006058800000000 ] - [ 0.0022268600000000, -0.0004072200000000, -0.0013144800000000 ] - [ -0.0016189200000000, -0.0006085500000000, 0.0002943100000000 ] - [ 0.0015838300000000, -0.0010638300000000, -0.0015988000000000 ] - [ -0.0113291400000000, 0.0170152700000000, -0.0207256400000000 ] - [ 0.0031459000000000, -0.0035132900000000, 0.0038769500000000 ] - [ 0.0004729200000000, 0.0005372800000000, -0.0006385500000000 ] - [ 0.0007742800000000, 0.0021709100000000, 0.0015197600000000 ] - [ -0.0005677300000000, 0.0032674200000000, -0.0028287000000000 ] - [ -0.0002718300000000, 0.0016339100000000, -0.0006706300000000 ] - [ -0.0126169200000000, -0.0210592100000000, -0.0231097200000000 ] - [ 0.0020970300000000, -0.0003055100000000, 0.0016667800000000 ] - [ 0.0009456200000000, 0.0009629500000000, 0.0003694400000000 ] - [ -0.0006713600000000, 0.0011574500000000, 0.0007288200000000 ] - [ 0.0025500000000000, -0.0025983100000000, 0.0058579400000000 ] - [ 0.0008158600000000, -0.0009288200000000, 0.0001881000000000 ] - [ 0.0021345800000000, 0.0046197500000000, 0.0022686600000000 ] - [ 0.0004206800000000, 0.0003791900000000, 0.0005077300000000 ] - [ -0.0004798200000000, -0.0023824300000000, 0.0002423700000000 ] - [ -0.0022051600000000, 0.0018602800000000, -0.0015189000000000 ] - [ 0.0046975300000000, -0.0038836300000000, -0.0056063200000000 ] - [ -0.0056051800000000, 0.0002397700000000, -0.0003069800000000 ] - [ 0.0048882400000000, 0.0023262300000000, -0.0054882800000000 ] - [ -0.0053471400000000, -0.0018980700000000, -0.0001473300000000 ] - [ 0.0006736700000000, 0.0006908500000000, 0.0002075000000000 ] - [ -0.0009444600000000, 0.0004927100000000, 0.0005748300000000 ] - [ -0.0000797500000000, 0.0003555500000000, 0.0038207500000000 ] - [ -0.0018008500000000, -0.0013145200000000, -0.0018446300000000 ] - [ 0.0001921200000000, -0.0010604000000000, 0.0045502900000000 ] - [ -0.0004433600000000, 0.0010747000000000, -0.0001826200000000 ] - [ 0.0021754400000000, -0.0008991300000000, 0.0010100000000000 ] - [ 0.0006064800000000, -0.0007587900000000, 0.0013154000000000 ] - [ 0.0113210300000000, 0.0026269900000000, -0.0058974500000000 ] - [ -0.0031840000000000, 0.0003009500000000, 0.0026281800000000 ] - [ 0.0086087400000000, -0.0004474900000000, -0.0080382900000000 ] - [ -0.0058181000000000, 0.0019533100000000, 0.0006155400000000 ] - [ 0.0003246400000000, -0.0058111300000000, -0.0010776700000000 ] - [ -0.0019140400000000, 0.0008985600000000, -0.0009933200000000 ] - [ 0.0006248200000000, 0.0041401600000000, -0.0009497000000000 ] - [ -0.0016430000000000, -0.0025404000000000, -0.0008319700000000 ] - [ -0.0000824500000000, 0.0027126600000000, 0.0044076500000000 ] - [ -0.0007220800000000, 0.0005776400000000, -0.0003367500000000 ] - [ -0.0004484500000000, -0.0013421000000000, -0.0010135600000000 ] - [ -0.0020142100000000, -0.0014820000000000, -0.0007161600000000 ] - [ 0.0002419500000000, -0.0001502300000000, 0.0009604500000000 ] - [ -0.0011443600000000, -0.0000983100000000, -0.0006434100000000 ] - [ 0.0010673800000000, 0.0000033000000000, 0.0022736000000000 ] - [ -0.0003166100000000, -0.0000514600000000, 0.0006723300000000 ] - [ 0.1326511300000000, 0.0014888600000000, -0.0624487000000000 ] - [ -0.0104361100000000, 0.0050592500000000, -0.0036522200000000 ] - [ 0.1264057700000000, -0.0013708900000000, -0.0597682500000000 ] - [ -0.0113012600000000, -0.0049552400000000, -0.0049993000000000 ] - [ 0.0009151800000000, -0.0000331200000000, 0.0009647500000000 ] - [ -0.0018860000000000, -0.0008459300000000, 0.0010240200000000 ] - [ 0.0017397000000000, -0.0001230200000000, 0.0022862400000000 ] - [ -0.0010631700000000, 0.0006941900000000, 0.0023308200000000 ] - [ 0.0016183700000000, 0.0004074500000000, 0.0009771900000000 ] - [ -0.0005879900000000, 0.0001657600000000, -0.0003215900000000 ] - [ 0.0008020800000000, -0.0002681700000000, -0.0003556500000000 ] - [ -0.0014164700000000, -0.0000167500000000, -0.0016300900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0414529200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013402800000000, 0.0000000000000000 ] - [ 0.0000913700000000, 0.0010652000000000, -0.0000373300000000 ] - [ -0.0000913700000000, 0.0010652000000000, 0.0000373300000000 ] - [ 0.0000000000000000, 0.0044547700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0034856300000000, 0.0000000000000000 ] - [ -0.0000119600000000, -0.0032817800000000, -0.0000138600000000 ] - [ 0.0000119600000000, -0.0032817800000000, 0.0000138600000000 ] - [ 0.0091710600000000, -0.0052531600000000, -0.0057575700000000 ] - [ -0.0015618900000000, -0.0003590200000000, -0.0002050400000000 ] - [ -0.0091710600000000, -0.0052531600000000, 0.0057575700000000 ] - [ 0.0015618900000000, -0.0003590200000000, 0.0002050400000000 ] - [ 0.0003585000000000, -0.0005076200000000, 0.0000549100000000 ] - [ 0.0003351100000000, -0.0006003400000000, 0.0000923700000000 ] - [ -0.0003585000000000, -0.0005076200000000, -0.0000549100000000 ] - [ -0.0003351100000000, -0.0006003400000000, -0.0000923700000000 ] - [ 0.0002246800000000, 0.0004130100000000, 0.0009982200000000 ] - [ 0.0005036900000000, -0.0016571100000000, 0.0010206600000000 ] - [ 0.0001522800000000, 0.0009093100000000, -0.0005251000000000 ] - [ 0.0008522200000000, 0.0016054100000000, 0.0006629300000000 ] - [ -0.0001522800000000, 0.0009093100000000, 0.0005251000000000 ] - [ -0.0008522200000000, 0.0016054100000000, -0.0006629300000000 ] - [ -0.0002246800000000, 0.0004130100000000, -0.0009982200000000 ] - [ -0.0005036900000000, -0.0016571100000000, -0.0010206600000000 ] - [ 0.0002649400000000, -0.0009060700000000, -0.0000917300000000 ] - [ -0.0002649400000000, -0.0009060700000000, 0.0000917300000000 ] - [ 0.0000000000000000, 0.0009408600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009628300000000, 0.0000000000000000 ] - [ 0.0038056300000000, 0.0011878000000000, -0.0019794900000000 ] - [ -0.0038056300000000, 0.0011878000000000, 0.0019794900000000 ] - [ 0.0000000000000000, -0.0031470400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0032481100000000, 0.0000000000000000 ] - [ 0.0004010300000000, 0.0039316200000000, 0.0003708800000000 ] - [ -0.0003028000000000, 0.0008843400000000, -0.0001548400000000 ] - [ -0.0004010300000000, 0.0039316200000000, -0.0003708800000000 ] - [ 0.0003028000000000, 0.0008843400000000, 0.0001548400000000 ] - [ 0.0002142200000000, -0.0012547100000000, 0.0018528700000000 ] - [ 0.0002026300000000, -0.0009186300000000, 0.0002502200000000 ] - [ -0.0002142200000000, -0.0012547100000000, -0.0018528700000000 ] - [ -0.0002026300000000, -0.0009186300000000, -0.0002502200000000 ] - [ 0.0065044100000000, -0.0056775100000000, -0.0005058900000000 ] - [ 0.0002936900000000, -0.0018698100000000, 0.0010854800000000 ] - [ 0.0004298200000000, 0.0020855000000000, 0.0014804100000000 ] - [ 0.0005492800000000, 0.0020183400000000, 0.0011309800000000 ] - [ -0.0004298200000000, 0.0020855000000000, -0.0014804100000000 ] - [ -0.0005492800000000, 0.0020183400000000, -0.0011309800000000 ] - [ -0.0065044100000000, -0.0056775100000000, 0.0005058900000000 ] - [ -0.0002936900000000, -0.0018698100000000, -0.0010854800000000 ] - [ 0.0001580500000000, 0.0006804900000000, -0.0001712600000000 ] - [ 0.0001775400000000, 0.0007022900000000, -0.0000260300000000 ] - [ 0.0013760400000000, -0.0010519100000000, 0.0014286600000000 ] - [ 0.0013208300000000, -0.0010747600000000, 0.0010812800000000 ] - [ 0.0012513400000000, 0.0003336800000000, 0.0009466400000000 ] - [ 0.0011912500000000, 0.0009152200000000, 0.0009615200000000 ] - [ -0.0012513400000000, 0.0003336800000000, -0.0009466400000000 ] - [ -0.0011912500000000, 0.0009152200000000, -0.0009615200000000 ] - [ -0.0030053400000000, -0.0025220600000000, -0.0033763900000000 ] - [ 0.0000777000000000, -0.0010221200000000, 0.0000553000000000 ] - [ 0.0030053400000000, -0.0025220600000000, 0.0033763900000000 ] - [ -0.0000777000000000, -0.0010221200000000, -0.0000553000000000 ] - [ -0.0001580500000000, 0.0006804900000000, 0.0001712600000000 ] - [ -0.0001775400000000, 0.0007022900000000, 0.0000260300000000 ] - [ -0.0013760400000000, -0.0010519100000000, -0.0014286600000000 ] - [ -0.0013208300000000, -0.0010747600000000, -0.0010812800000000 ] - [ 0.0001693700000000, 0.0007918200000000, 0.0001709600000000 ] - [ 0.0002517200000000, 0.0008473900000000, 0.0001678500000000 ] - [ 0.0012397300000000, -0.0013923300000000, 0.0007647200000000 ] - [ 0.0013464400000000, -0.0011384500000000, 0.0010166100000000 ] - [ 0.0028205300000000, 0.0036439000000000, 0.0054492900000000 ] - [ 0.0012488100000000, 0.0012356100000000, 0.0012351400000000 ] - [ -0.0028205300000000, 0.0036439000000000, -0.0054492900000000 ] - [ -0.0012488100000000, 0.0012356100000000, -0.0012351400000000 ] - [ -0.0021401000000000, -0.0032965600000000, 0.0018908200000000 ] - [ 0.0001192400000000, -0.0009643200000000, -0.0000794900000000 ] - [ 0.0021401000000000, -0.0032965600000000, -0.0018908200000000 ] - [ -0.0001192400000000, -0.0009643200000000, 0.0000794900000000 ] - [ -0.0001693700000000, 0.0007918200000000, -0.0001709600000000 ] - [ -0.0002517200000000, 0.0008473900000000, -0.0001678500000000 ] - [ -0.0012397300000000, -0.0013923300000000, -0.0007647200000000 ] - [ -0.0013464400000000, -0.0011384500000000, -0.0010166100000000 ] - [ -0.0004018000000000, -0.0003707900000000, -0.0006864000000000 ] - [ -0.0004542700000000, -0.0001626500000000, -0.0006269300000000 ] - [ 0.0004018000000000, -0.0003707900000000, 0.0006864000000000 ] - [ 0.0004542700000000, -0.0001626500000000, 0.0006269300000000 ] - [ 0.0002631600000000, 0.0312188800000000, 0.0032895000000000 ] - [ -0.0001058000000000, 0.0011826700000000, 0.0002303700000000 ] - [ -0.0002631600000000, 0.0312188800000000, -0.0032895000000000 ] - [ 0.0001058000000000, 0.0011826700000000, -0.0002303700000000 ] - [ -0.0000945900000000, 0.0009427000000000, -0.0003012600000000 ] - [ -0.0003285200000000, 0.0003216200000000, -0.0005041100000000 ] - [ 0.0000945900000000, 0.0009427000000000, 0.0003012600000000 ] - [ 0.0003285200000000, 0.0003216200000000, 0.0005041100000000 ] - [ 0.0000237200000000, -0.0018846600000000, 0.0003581900000000 ] - [ 0.0004898500000000, -0.0000782700000000, 0.0005623500000000 ] - [ -0.0000237200000000, -0.0018846600000000, -0.0003581900000000 ] - [ -0.0004898500000000, -0.0000782700000000, -0.0005623500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0392095200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006918000000000, 0.0000000000000000 ] - [ -0.0000908400000000, 0.0009662700000000, 0.0000363600000000 ] - [ 0.0000908400000000, 0.0009662700000000, -0.0000363600000000 ] - [ 0.0000000000000000, 0.0020796400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0030418400000000, 0.0000000000000000 ] - [ 0.0000114800000000, -0.0032487000000000, 0.0000131900000000 ] - [ -0.0000114800000000, -0.0032487000000000, -0.0000131900000000 ] - [ -0.0097522200000000, 0.0066579400000000, 0.0054201800000000 ] - [ 0.0009030900000000, 0.0018201000000000, -0.0000816200000000 ] - [ 0.0097522200000000, 0.0066579400000000, -0.0054201800000000 ] - [ -0.0009030900000000, 0.0018201000000000, 0.0000816200000000 ] - [ 0.0002857700000000, -0.0009659900000000, 0.0002363900000000 ] - [ 0.0003077000000000, -0.0008709200000000, 0.0001969700000000 ] - [ -0.0002857700000000, -0.0009659900000000, -0.0002363900000000 ] - [ -0.0003077000000000, -0.0008709200000000, -0.0001969700000000 ] - [ 0.0008166200000000, -0.0042050300000000, 0.0011987700000000 ] - [ 0.0005383300000000, -0.0021472700000000, 0.0011651100000000 ] - [ 0.0008974200000000, 0.0028850500000000, 0.0027058000000000 ] - [ 0.0001894400000000, 0.0021970500000000, 0.0015209400000000 ] - [ -0.0008974200000000, 0.0028850500000000, -0.0027058000000000 ] - [ -0.0001894400000000, 0.0021970500000000, -0.0015209400000000 ] - [ -0.0008166200000000, -0.0042050300000000, -0.0011987700000000 ] - [ -0.0005383300000000, -0.0021472700000000, -0.0011651100000000 ] - [ -0.0002751100000000, -0.0011242800000000, 0.0000982500000000 ] - [ 0.0002751100000000, -0.0011242800000000, -0.0000982500000000 ] - [ 0.0000000000000000, 0.0010893000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010677100000000, 0.0000000000000000 ] - [ -0.0037979500000000, 0.0053844500000000, 0.0020325200000000 ] - [ 0.0037979500000000, 0.0053844500000000, -0.0020325200000000 ] - [ 0.0000000000000000, -0.0033840900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0032839100000000, 0.0000000000000000 ] - [ -0.0010501600000000, -0.0024728900000000, -0.0006763900000000 ] - [ -0.0003405500000000, 0.0005882300000000, -0.0001353600000000 ] - [ 0.0010501600000000, -0.0024728900000000, 0.0006763900000000 ] - [ 0.0003405500000000, 0.0005882300000000, 0.0001353600000000 ] - [ 0.0004314400000000, -0.0002173600000000, -0.0015658900000000 ] - [ 0.0004369400000000, -0.0005518700000000, 0.0000425400000000 ] - [ -0.0004314400000000, -0.0002173600000000, 0.0015658900000000 ] - [ -0.0004369400000000, -0.0005518700000000, -0.0000425400000000 ] - [ -0.0055358400000000, 0.0019572900000000, 0.0026608300000000 ] - [ 0.0007441000000000, -0.0019337600000000, 0.0010995900000000 ] - [ 0.0006125700000000, 0.0017208000000000, 0.0007049400000000 ] - [ 0.0004903900000000, 0.0017875000000000, 0.0010552700000000 ] - [ -0.0006125700000000, 0.0017208000000000, -0.0007049400000000 ] - [ -0.0004903900000000, 0.0017875000000000, -0.0010552700000000 ] - [ 0.0055358400000000, 0.0019572900000000, -0.0026608300000000 ] - [ -0.0007441000000000, -0.0019337600000000, -0.0010995900000000 ] - [ 0.0001151500000000, 0.0009720900000000, 0.0003241500000000 ] - [ 0.0000949300000000, 0.0009492900000000, 0.0001827800000000 ] - [ 0.0012457800000000, -0.0011860400000000, 0.0005976700000000 ] - [ 0.0013005500000000, -0.0011640500000000, 0.0009487800000000 ] - [ 0.0013726800000000, 0.0019116000000000, 0.0010825400000000 ] - [ 0.0014248300000000, 0.0013246400000000, 0.0010659100000000 ] - [ -0.0013726800000000, 0.0019116000000000, -0.0010825400000000 ] - [ -0.0014248300000000, 0.0013246400000000, -0.0010659100000000 ] - [ 0.0027838600000000, 0.0009833800000000, 0.0032671500000000 ] - [ -0.0003544700000000, -0.0006297100000000, -0.0002135900000000 ] - [ -0.0027838600000000, 0.0009833800000000, -0.0032671500000000 ] - [ 0.0003544700000000, -0.0006297100000000, 0.0002135900000000 ] - [ -0.0001151500000000, 0.0009720900000000, -0.0003241500000000 ] - [ -0.0000949300000000, 0.0009492900000000, -0.0001827800000000 ] - [ -0.0012457800000000, -0.0011860400000000, -0.0005976700000000 ] - [ -0.0013005500000000, -0.0011640500000000, -0.0009487800000000 ] - [ 0.0001019200000000, 0.0008533000000000, -0.0000054900000000 ] - [ 0.0000207000000000, 0.0008023500000000, -0.0000111900000000 ] - [ 0.0013811300000000, -0.0008508100000000, 0.0012693100000000 ] - [ 0.0012754700000000, -0.0011035700000000, 0.0010125900000000 ] - [ -0.0001592200000000, -0.0014608000000000, -0.0033735700000000 ] - [ 0.0013731100000000, 0.0010087400000000, 0.0007932100000000 ] - [ 0.0001592200000000, -0.0014608000000000, 0.0033735700000000 ] - [ -0.0013731100000000, 0.0010087400000000, -0.0007932100000000 ] - [ 0.0018950300000000, 0.0016702000000000, -0.0020822400000000 ] - [ -0.0003930600000000, -0.0006905400000000, -0.0000770800000000 ] - [ -0.0018950300000000, 0.0016702000000000, 0.0020822400000000 ] - [ 0.0003930600000000, -0.0006905400000000, 0.0000770800000000 ] - [ -0.0001019200000000, 0.0008533000000000, 0.0000054900000000 ] - [ -0.0000207000000000, 0.0008023500000000, 0.0000111900000000 ] - [ -0.0013811300000000, -0.0008508100000000, -0.0012693100000000 ] - [ -0.0012754700000000, -0.0011035700000000, -0.0010125900000000 ] - [ -0.0004242100000000, 0.0002219200000000, -0.0006280700000000 ] - [ -0.0003714200000000, 0.0000132900000000, -0.0006847200000000 ] - [ 0.0004242100000000, 0.0002219200000000, 0.0006280700000000 ] - [ 0.0003714200000000, 0.0000132900000000, 0.0006847200000000 ] - [ -0.0001246200000000, -0.0311088000000000, -0.0015756200000000 ] - [ 0.0009175900000000, -0.0010153000000000, 0.0010757400000000 ] - [ 0.0001246200000000, -0.0311088000000000, 0.0015756200000000 ] - [ -0.0009175900000000, -0.0010153000000000, -0.0010757400000000 ] - [ -0.0007341700000000, -0.0010886300000000, -0.0010160900000000 ] - [ -0.0004970400000000, -0.0004674300000000, -0.0008090200000000 ] - [ 0.0007341700000000, -0.0010886300000000, 0.0010160900000000 ] - [ 0.0004970400000000, -0.0004674300000000, 0.0008090200000000 ] - [ 0.0008086800000000, 0.0020371400000000, 0.0009529900000000 ] - [ 0.0003316900000000, 0.0002269900000000, 0.0007531500000000 ] - [ -0.0008086800000000, 0.0020371400000000, -0.0009529900000000 ] - [ -0.0003316900000000, 0.0002269900000000, -0.0007531500000000 ]- atom: 1 displacement: [ -0.0003964523333656, 0.0000000000000000, 0.0099921381869632 ] forces: - [ 0.1760611600000000, -0.0009156000000000, -0.1546711000000000 ] - [ -0.0041092100000000, -0.0010172000000000, 0.0012168700000000 ] - [ -0.0005923800000000, 0.0009744800000000, 0.0007427000000000 ] - [ -0.0005917800000000, 0.0010559600000000, 0.0007419500000000 ] - [ -0.0000026800000000, 0.0032641800000000, -0.0019741500000000 ] - [ -0.0009135000000000, 0.0032637700000000, -0.0008205700000000 ] - [ 0.0009127000000000, -0.0034745500000000, 0.0017656500000000 ] - [ 0.0009146900000000, -0.0030545700000000, 0.0017668900000000 ] - [ -0.0052484700000000, -0.0171389300000000, 0.0038394900000000 ] - [ 0.0005969500000000, 0.0023939900000000, -0.0017282900000000 ] - [ -0.0046047000000000, 0.0186909700000000, 0.0041381200000000 ] - [ 0.0012346500000000, -0.0009174100000000, -0.0014350900000000 ] - [ 0.0005309600000000, -0.0019648000000000, 0.0014658300000000 ] - [ 0.0001325200000000, -0.0009374300000000, 0.0002964000000000 ] - [ -0.0001128600000000, 0.0004935400000000, 0.0011760800000000 ] - [ -0.0005110000000000, -0.0005349700000000, 0.0000052400000000 ] - [ 0.0007726500000000, -0.0006737200000000, 0.0012841600000000 ] - [ -0.0002938500000000, -0.0008826300000000, 0.0008683500000000 ] - [ 0.0028886000000000, 0.0012719400000000, 0.0055429400000000 ] - [ -0.0007499400000000, 0.0024030400000000, 0.0023975100000000 ] - [ 0.0018565200000000, 0.0025426600000000, 0.0033601600000000 ] - [ -0.0017917500000000, 0.0014031500000000, 0.0002068800000000 ] - [ -0.0002679500000000, -0.0031357300000000, -0.0009018000000000 ] - [ -0.0013336300000000, -0.0029189800000000, -0.0013142400000000 ] - [ 0.0007522500000000, -0.0009100900000000, -0.0010802000000000 ] - [ 0.0007487500000000, -0.0011209900000000, -0.0010785500000000 ] - [ -0.0018499500000000, 0.0010151800000000, 0.0030805300000000 ] - [ -0.0013354200000000, 0.0010158900000000, 0.0008306300000000 ] - [ -0.0085623700000000, -0.0028419200000000, -0.0168430800000000 ] - [ -0.0085780900000000, 0.0093051900000000, -0.0167293900000000 ] - [ 0.0011732200000000, -0.0032674200000000, 0.0013504800000000 ] - [ -0.0002224100000000, -0.0032669300000000, 0.0002087900000000 ] - [ 0.0006445500000000, 0.0032784400000000, -0.0014760800000000 ] - [ -0.0010768200000000, 0.0012536900000000, -0.0002959600000000 ] - [ 0.0012799200000000, -0.0017966500000000, -0.0011924200000000 ] - [ -0.0004332500000000, 0.0002165600000000, -0.0000071900000000 ] - [ 0.0015893200000000, -0.0003395600000000, 0.0027168300000000 ] - [ -0.0009067900000000, -0.0010452100000000, 0.0014851400000000 ] - [ 0.0009513800000000, -0.0011381900000000, 0.0024304300000000 ] - [ -0.0015549900000000, -0.0004269700000000, 0.0011969500000000 ] - [ -0.0023010000000000, -0.0109959000000000, 0.0165746200000000 ] - [ -0.0005029200000000, -0.0009080800000000, -0.0009882500000000 ] - [ 0.0004072200000000, 0.0026868900000000, 0.0022716000000000 ] - [ 0.0007068200000000, 0.0018806500000000, 0.0010874400000000 ] - [ -0.0006329600000000, 0.0011178600000000, 0.0000779800000000 ] - [ -0.0003349300000000, 0.0019231900000000, -0.0011025300000000 ] - [ -0.0032232900000000, 0.0071420300000000, 0.0142877200000000 ] - [ -0.0015449800000000, -0.0028946200000000, -0.0031770100000000 ] - [ -0.0002874500000000, 0.0002689500000000, -0.0008970000000000 ] - [ 0.0005307500000000, 0.0006211700000000, -0.0005396700000000 ] - [ 0.0012606900000000, 0.0000340700000000, -0.0032020400000000 ] - [ 0.0011400500000000, -0.0012143700000000, 0.0012393000000000 ] - [ 0.0012450700000000, -0.0014113500000000, 0.0003653900000000 ] - [ 0.0013764400000000, 0.0012680100000000, 0.0012809300000000 ] - [ -0.0013758400000000, 0.0036536500000000, -0.0016662700000000 ] - [ -0.0012457800000000, 0.0009730300000000, -0.0007490100000000 ] - [ -0.0049332200000000, -0.0039172200000000, 0.0033649900000000 ] - [ 0.0029507900000000, -0.0014106000000000, 0.0004221900000000 ] - [ -0.0046866500000000, 0.0023156900000000, 0.0034677600000000 ] - [ 0.0032253700000000, -0.0002418300000000, 0.0005776400000000 ] - [ -0.0005592700000000, 0.0013789900000000, -0.0010539200000000 ] - [ 0.0002573300000000, 0.0010282800000000, -0.0006965200000000 ] - [ -0.0013580500000000, -0.0022789700000000, -0.0052375800000000 ] - [ -0.0014821000000000, -0.0010269000000000, -0.0007879100000000 ] - [ 0.0004086800000000, 0.0021487400000000, -0.0035200000000000 ] - [ -0.0001238200000000, 0.0007578200000000, 0.0000301100000000 ] - [ 0.0008637200000000, -0.0017702000000000, 0.0004126600000000 ] - [ 0.0016811400000000, -0.0013252700000000, 0.0007732800000000 ] - [ -0.0058465300000000, 0.0043268500000000, 0.0012619200000000 ] - [ 0.0043036100000000, 0.0017774100000000, 0.0003873900000000 ] - [ -0.0085211600000000, -0.0021675400000000, -0.0009639300000000 ] - [ 0.0016666600000000, 0.0004695100000000, -0.0016442800000000 ] - [ 0.0003724900000000, 0.0025161600000000, 0.0011960800000000 ] - [ 0.0005496100000000, -0.0017565200000000, 0.0005513700000000 ] - [ 0.0006570400000000, -0.0041806400000000, 0.0013354900000000 ] - [ 0.0008228000000000, 0.0001055200000000, 0.0007064200000000 ] - [ 0.0001354000000000, -0.0004930500000000, -0.0036711900000000 ] - [ -0.0003954500000000, 0.0008929300000000, -0.0001279900000000 ] - [ -0.0017571600000000, -0.0004660100000000, -0.0016145900000000 ] - [ -0.0009395500000000, -0.0009145300000000, -0.0012553700000000 ] - [ -0.0005566600000000, 0.0001065600000000, -0.0020182900000000 ] - [ -0.0001297300000000, -0.0000248800000000, -0.0010724800000000 ] - [ 0.0002702700000000, -0.0002557400000000, -0.0007024000000000 ] - [ 0.0006964300000000, -0.0001237600000000, 0.0002421300000000 ] - [ -0.0686886000000000, 0.0009698900000000, 0.0699393300000000 ] - [ 0.0057620200000000, -0.0031941200000000, 0.0045083900000000 ] - [ -0.0720713800000000, -0.0008424400000000, 0.0696770800000000 ] - [ 0.0049309600000000, 0.0033389500000000, 0.0031955200000000 ] - [ -0.0007394900000000, -0.0003088600000000, -0.0042165700000000 ] - [ 0.0000406300000000, 0.0005190500000000, -0.0022907900000000 ] - [ 0.0000796500000000, 0.0001584400000000, -0.0029073500000000 ] - [ 0.0008694800000000, -0.0006703900000000, -0.0009767400000000 ] - [ -0.0000125300000000, -0.0003595400000000, 0.0023229100000000 ] - [ 0.0006520200000000, 0.0001304700000000, 0.0016312800000000 ] - [ -0.0008361700000000, 0.0005030400000000, 0.0010025200000000 ] - [ -0.0001734700000000, 0.0000173300000000, 0.0003213600000000 ]- atom: 5 displacement: [ 0.0099999550105236, 0.0000000000000000, -0.0000299964582062 ] forces: - [ -0.0028022800000000, -0.0010149800000000, -0.0001072400000000 ] - [ 0.0019510800000000, -0.0010154600000000, -0.0008349200000000 ] - [ -0.0001424600000000, 0.0010041900000000, 0.0009019000000000 ] - [ -0.0001466000000000, 0.0010280100000000, 0.0009039500000000 ] - [ -0.1926937100000000, 0.0011845100000000, -0.1156074700000000 ] - [ 0.0056629300000000, 0.0032610700000000, 0.0026430900000000 ] - [ 0.0004766900000000, -0.0032072200000000, 0.0004781900000000 ] - [ 0.0004752400000000, -0.0033239000000000, 0.0004777200000000 ] - [ -0.0002531400000000, -0.0030500300000000, -0.0009822600000000 ] - [ 0.0012267800000000, 0.0023570800000000, -0.0003052900000000 ] - [ 0.0004004800000000, 0.0045393000000000, -0.0006915400000000 ] - [ 0.0018662300000000, -0.0008837600000000, -0.0000136300000000 ] - [ -0.0021897700000000, -0.0007657000000000, -0.0009403200000000 ] - [ 0.0016978800000000, -0.0006505200000000, 0.0006572700000000 ] - [ -0.0028291600000000, -0.0007082700000000, -0.0012351000000000 ] - [ 0.0010536300000000, -0.0008203900000000, 0.0003696300000000 ] - [ 0.0026540100000000, -0.0157198200000000, 0.0175661400000000 ] - [ 0.0017596400000000, -0.0004716500000000, -0.0016187100000000 ] - [ -0.0001830600000000, 0.0033565800000000, 0.0030079200000000 ] - [ 0.0010470800000000, 0.0017246300000000, 0.0009258000000000 ] - [ -0.0012254500000000, 0.0004478600000000, 0.0008191800000000 ] - [ 0.0000069500000000, 0.0020780500000000, -0.0012608400000000 ] - [ 0.0016186200000000, 0.0117955700000000, 0.0152776300000000 ] - [ 0.0007234600000000, -0.0033480200000000, -0.0038297100000000 ] - [ 0.0217683200000000, -0.0047809400000000, -0.0076760500000000 ] - [ 0.0219386900000000, 0.0028346800000000, -0.0076424800000000 ] - [ -0.0021086900000000, 0.0010151000000000, 0.0010861900000000 ] - [ 0.0009449300000000, 0.0010155300000000, -0.0001847300000000 ] - [ 0.0001052700000000, 0.0029326300000000, -0.0005248500000000 ] - [ 0.0001013500000000, 0.0035976700000000, -0.0005263500000000 ] - [ -0.0013906200000000, -0.0032661600000000, 0.0001554400000000 ] - [ 0.0014032500000000, -0.0032666100000000, 0.0010526700000000 ] - [ -0.0154017200000000, -0.0229567200000000, 0.0009594800000000 ] - [ 0.0013349600000000, 0.0033534000000000, -0.0012084600000000 ] - [ -0.0149351200000000, 0.0246347600000000, 0.0012298000000000 ] - [ 0.0019751300000000, -0.0018690000000000, -0.0009115000000000 ] - [ 0.0004466600000000, -0.0016516300000000, 0.0009473200000000 ] - [ 0.0004412300000000, -0.0006254200000000, 0.0002221900000000 ] - [ -0.0001963300000000, 0.0001758400000000, 0.0006553200000000 ] - [ -0.0002010300000000, -0.0008446200000000, -0.0000671200000000 ] - [ -0.0007717600000000, -0.0009073100000000, 0.0002377200000000 ] - [ 0.0011253700000000, -0.0016008800000000, 0.0013897200000000 ] - [ -0.0007430500000000, 0.0029540000000000, 0.0008327200000000 ] - [ 0.0022988500000000, 0.0016943300000000, 0.0023951000000000 ] - [ -0.0017781800000000, 0.0008503700000000, -0.0013585600000000 ] - [ 0.0012512800000000, 0.0021131100000000, 0.0002059300000000 ] - [ -0.0018122100000000, -0.0028930700000000, -0.0019446600000000 ] - [ 0.0000852200000000, -0.0022015000000000, -0.0007975600000000 ] - [ 0.0010284100000000, 0.0018844800000000, -0.0030476200000000 ] - [ -0.0004839900000000, 0.0004835700000000, 0.0005454000000000 ] - [ 0.0021342200000000, -0.0008284800000000, 0.0013654900000000 ] - [ 0.0006565400000000, -0.0013797900000000, 0.0005940500000000 ] - [ 0.0080563600000000, 0.0003593600000000, 0.0064686300000000 ] - [ -0.0025914500000000, 0.0019638500000000, 0.0003242900000000 ] - [ 0.0055778400000000, 0.0018748500000000, 0.0043155600000000 ] - [ -0.0052097600000000, 0.0002832600000000, -0.0017003500000000 ] - [ 0.0012274400000000, 0.0048110600000000, -0.0010059100000000 ] - [ -0.0016462000000000, -0.0016014800000000, 0.0000540000000000 ] - [ 0.0014556700000000, -0.0064941000000000, -0.0008829200000000 ] - [ -0.0013719100000000, -0.0000435100000000, 0.0002103300000000 ] - [ 0.0007499000000000, -0.0002324900000000, -0.0031993200000000 ] - [ -0.0007568100000000, 0.0011689500000000, 0.0003930600000000 ] - [ -0.0004866400000000, -0.0014126700000000, -0.0006630000000000 ] - [ -0.0019644600000000, -0.0008604500000000, -0.0014360000000000 ] - [ 0.0007844900000000, 0.0007239900000000, -0.0003597700000000 ] - [ -0.0005036800000000, 0.0006674200000000, -0.0002655500000000 ] - [ 0.0014201000000000, 0.0000005600000000, -0.0021788300000000 ] - [ 0.0009821400000000, -0.0014324300000000, 0.0015734900000000 ] - [ 0.0015177000000000, -0.0015226100000000, 0.0003750600000000 ] - [ 0.0009179500000000, 0.0013530000000000, 0.0012275300000000 ] - [ -0.0011033800000000, 0.0037701300000000, -0.0016529900000000 ] - [ -0.0017013500000000, 0.0008855400000000, -0.0008008000000000 ] - [ 0.0026744300000000, 0.0020574300000000, 0.0027214700000000 ] - [ -0.0026965000000000, -0.0019985100000000, -0.0008988100000000 ] - [ 0.0029741800000000, -0.0036831800000000, 0.0028704600000000 ] - [ -0.0024302100000000, 0.0003401100000000, -0.0007358500000000 ] - [ 0.0005120500000000, 0.0009267800000000, -0.0005164000000000 ] - [ -0.0007781000000000, 0.0009830600000000, -0.0004222000000000 ] - [ -0.0012002000000000, -0.0022466500000000, -0.0042083000000000 ] - [ -0.0016407400000000, -0.0008117300000000, -0.0004595400000000 ] - [ 0.0006474000000000, -0.0005598600000000, -0.0008142600000000 ] - [ -0.0016878600000000, -0.0000383600000000, -0.0021104900000000 ] - [ 0.0014694900000000, 0.0004122900000000, 0.0004983500000000 ] - [ -0.0008615300000000, -0.0001133700000000, -0.0007994300000000 ] - [ 0.0019738200000000, 0.0019162700000000, 0.0010239700000000 ] - [ -0.0005968000000000, -0.0006486500000000, 0.0011849800000000 ] - [ 0.0011500200000000, -0.0017753700000000, -0.0002950400000000 ] - [ -0.0014218600000000, 0.0007965500000000, -0.0001268800000000 ] - [ 0.0002385400000000, -0.0002337700000000, -0.0018621900000000 ] - [ -0.0009809500000000, 0.0000184400000000, -0.0007556000000000 ] - [ 0.0010641500000000, 0.0000870700000000, -0.0005482900000000 ] - [ -0.0001556300000000, -0.0001668800000000, 0.0005573600000000 ] - [ 0.0876313600000000, -0.0346275100000000, 0.0447943000000000 ] - [ -0.0094183500000000, 0.0008509400000000, 0.0056074700000000 ] - [ 0.0890099100000000, 0.0366958000000000, 0.0456505700000000 ] - [ -0.0102026300000000, -0.0007076000000000, 0.0042618500000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0001688900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007947100000000, 0.0000000000000000 ] - [ -0.0000234700000000, 0.0009985700000000, -0.0002107600000000 ] - [ 0.0000234700000000, 0.0009985700000000, 0.0002107600000000 ] - [ 0.0000000000000000, -0.1066432000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024991900000000, 0.0000000000000000 ] - [ 0.0000567700000000, -0.0034391100000000, -0.0000540700000000 ] - [ -0.0000567700000000, -0.0034391100000000, 0.0000540700000000 ] - [ -0.0029301500000000, 0.0052371000000000, 0.0015089500000000 ] - [ 0.0015608800000000, 0.0009160000000000, 0.0001123300000000 ] - [ 0.0029301500000000, 0.0052371000000000, -0.0015089500000000 ] - [ -0.0015608800000000, 0.0009160000000000, -0.0001123300000000 ] - [ 0.0008554600000000, -0.0011732800000000, 0.0009843400000000 ] - [ 0.0001784700000000, -0.0010406100000000, 0.0000891300000000 ] - [ -0.0008554600000000, -0.0011732800000000, -0.0009843400000000 ] - [ -0.0001784700000000, -0.0010406100000000, -0.0000891300000000 ] - [ -0.0051634700000000, -0.0165659100000000, 0.0070298100000000 ] - [ 0.0012619000000000, -0.0031372900000000, 0.0019576400000000 ] - [ 0.0004523000000000, 0.0024977500000000, 0.0030431800000000 ] - [ 0.0002960000000000, 0.0019483100000000, 0.0015545200000000 ] - [ -0.0004523000000000, 0.0024977500000000, -0.0030431800000000 ] - [ -0.0002960000000000, 0.0019483100000000, -0.0015545200000000 ] - [ 0.0051634700000000, -0.0165659100000000, -0.0070298100000000 ] - [ -0.0012619000000000, -0.0031372900000000, -0.0019576400000000 ] - [ -0.0063763800000000, -0.0031172600000000, 0.0058255600000000 ] - [ 0.0063763800000000, -0.0031172600000000, -0.0058255600000000 ] - [ 0.0000000000000000, 0.0011339700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010333300000000, 0.0000000000000000 ] - [ 0.0003326200000000, 0.0042754000000000, 0.0006076000000000 ] - [ -0.0003326200000000, 0.0042754000000000, -0.0006076000000000 ] - [ 0.0000000000000000, -0.0032955600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0030733300000000, 0.0000000000000000 ] - [ -0.0035747400000000, 0.0085147600000000, -0.0046018500000000 ] - [ -0.0002965500000000, 0.0012957900000000, -0.0003461600000000 ] - [ 0.0035747400000000, 0.0085147600000000, 0.0046018500000000 ] - [ 0.0002965500000000, 0.0012957900000000, 0.0003461600000000 ] - [ 0.0003696100000000, 0.0003125000000000, -0.0004550800000000 ] - [ 0.0003011800000000, -0.0003824400000000, 0.0001406900000000 ] - [ -0.0003696100000000, 0.0003125000000000, 0.0004550800000000 ] - [ -0.0003011800000000, -0.0003824400000000, -0.0001406900000000 ] - [ -0.0000296400000000, -0.0002894900000000, 0.0000752700000000 ] - [ 0.0005145100000000, -0.0012489000000000, 0.0006891300000000 ] - [ 0.0008104500000000, 0.0013411600000000, 0.0006245500000000 ] - [ 0.0003225400000000, 0.0017033700000000, 0.0010155800000000 ] - [ -0.0008104500000000, 0.0013411600000000, -0.0006245500000000 ] - [ -0.0003225400000000, 0.0017033700000000, -0.0010155800000000 ] - [ 0.0000296400000000, -0.0002894900000000, -0.0000752700000000 ] - [ -0.0005145100000000, -0.0012489000000000, -0.0006891300000000 ] - [ 0.0002931600000000, 0.0014335700000000, -0.0005732200000000 ] - [ 0.0000406700000000, 0.0011764700000000, 0.0001785000000000 ] - [ 0.0012174200000000, -0.0010524400000000, 0.0001388600000000 ] - [ 0.0013618200000000, -0.0008823100000000, 0.0008007700000000 ] - [ 0.0002657000000000, 0.0062655900000000, 0.0033546500000000 ] - [ 0.0011979300000000, 0.0017443300000000, 0.0009557900000000 ] - [ -0.0002657000000000, 0.0062655900000000, -0.0033546500000000 ] - [ -0.0011979300000000, 0.0017443300000000, -0.0009557900000000 ] - [ 0.0059643800000000, -0.0053977200000000, 0.0065558900000000 ] - [ -0.0008365300000000, -0.0002120200000000, -0.0000169600000000 ] - [ -0.0059643800000000, -0.0053977200000000, -0.0065558900000000 ] - [ 0.0008365300000000, -0.0002120200000000, 0.0000169600000000 ] - [ -0.0002931600000000, 0.0014335700000000, 0.0005732200000000 ] - [ -0.0000406700000000, 0.0011764700000000, -0.0001785000000000 ] - [ -0.0012174200000000, -0.0010524400000000, -0.0001388600000000 ] - [ -0.0013618200000000, -0.0008823100000000, -0.0008007700000000 ] - [ 0.0002059400000000, 0.0003891300000000, 0.0000999600000000 ] - [ 0.0000433400000000, 0.0005147500000000, -0.0000036500000000 ] - [ 0.0014050000000000, -0.0012448800000000, 0.0024074700000000 ] - [ 0.0013146000000000, -0.0013215200000000, 0.0011356000000000 ] - [ 0.0014032900000000, -0.0011978200000000, 0.0007134400000000 ] - [ 0.0011464300000000, 0.0005571000000000, 0.0010311400000000 ] - [ -0.0014032900000000, -0.0011978200000000, -0.0007134400000000 ] - [ -0.0011464300000000, 0.0005571000000000, -0.0010311400000000 ] - [ 0.0027259100000000, -0.0038851200000000, -0.0020511200000000 ] - [ -0.0009885400000000, -0.0013694700000000, -0.0001679500000000 ] - [ -0.0027259100000000, -0.0038851200000000, 0.0020511200000000 ] - [ 0.0009885400000000, -0.0013694700000000, 0.0001679500000000 ] - [ -0.0002059400000000, 0.0003891300000000, -0.0000999600000000 ] - [ -0.0000433400000000, 0.0005147500000000, 0.0000036500000000 ] - [ -0.0014050000000000, -0.0012448800000000, -0.0024074700000000 ] - [ -0.0013146000000000, -0.0013215200000000, -0.0011356000000000 ] - [ -0.0002942400000000, 0.0003373600000000, -0.0006432100000000 ] - [ -0.0002608600000000, -0.0001186700000000, -0.0005841600000000 ] - [ 0.0002942400000000, 0.0003373600000000, 0.0006432100000000 ] - [ 0.0002608600000000, -0.0001186700000000, 0.0005841600000000 ] - [ -0.0002675900000000, -0.0030428700000000, 0.0009653500000000 ] - [ 0.0002894300000000, -0.0007423200000000, 0.0003966500000000 ] - [ 0.0002675900000000, -0.0030428700000000, -0.0009653500000000 ] - [ -0.0002894300000000, -0.0007423200000000, -0.0003966500000000 ] - [ -0.0006526100000000, -0.0007596500000000, -0.0007392000000000 ] - [ -0.0004480800000000, -0.0003396900000000, -0.0008486500000000 ] - [ 0.0006526100000000, -0.0007596500000000, 0.0007392000000000 ] - [ 0.0004480800000000, -0.0003396900000000, 0.0008486500000000 ] - [ -0.0533868500000000, 0.0647345200000000, -0.0376047400000000 ] - [ -0.0013573300000000, 0.0002529900000000, 0.0019304900000000 ] - [ 0.0533868500000000, 0.0647345200000000, 0.0376047400000000 ] - [ 0.0013573300000000, 0.0002529900000000, -0.0019304900000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0022055400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012377200000000, 0.0000000000000000 ] - [ 0.0000241300000000, 0.0010315700000000, 0.0002109400000000 ] - [ -0.0000241300000000, 0.0010315700000000, -0.0002109400000000 ] - [ 0.0000000000000000, 0.1125309800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0040322600000000, 0.0000000000000000 ] - [ -0.0000600800000000, -0.0030893600000000, 0.0000519300000000 ] - [ 0.0000600800000000, -0.0030893600000000, -0.0000519300000000 ] - [ 0.0023076700000000, -0.0037744600000000, -0.0018183200000000 ] - [ -0.0022256800000000, 0.0005571600000000, -0.0004051900000000 ] - [ -0.0023076700000000, -0.0037744600000000, 0.0018183200000000 ] - [ 0.0022256800000000, 0.0005571600000000, 0.0004051900000000 ] - [ -0.0002101700000000, -0.0002948300000000, -0.0006876100000000 ] - [ 0.0004655600000000, -0.0004263000000000, 0.0002016700000000 ] - [ 0.0002101700000000, -0.0002948300000000, 0.0006876100000000 ] - [ -0.0004655600000000, -0.0004263000000000, -0.0002016700000000 ] - [ 0.0061395300000000, 0.0127013300000000, -0.0048137900000000 ] - [ -0.0002194600000000, -0.0006589600000000, 0.0002188200000000 ] - [ 0.0005915800000000, 0.0013000900000000, -0.0008766900000000 ] - [ 0.0007456600000000, 0.0018573000000000, 0.0006309600000000 ] - [ -0.0005915800000000, 0.0013000900000000, 0.0008766900000000 ] - [ -0.0007456600000000, 0.0018573000000000, -0.0006309600000000 ] - [ -0.0061395300000000, 0.0127013300000000, 0.0048137900000000 ] - [ 0.0002194600000000, -0.0006589600000000, -0.0002188200000000 ] - [ 0.0064140200000000, 0.0010802600000000, -0.0058208900000000 ] - [ -0.0064140200000000, 0.0010802600000000, 0.0058208900000000 ] - [ 0.0000000000000000, 0.0008970900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009978500000000, 0.0000000000000000 ] - [ -0.0003360200000000, 0.0022485100000000, -0.0006087800000000 ] - [ 0.0003360200000000, 0.0022485100000000, 0.0006087800000000 ] - [ 0.0000000000000000, -0.0032397800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0034610500000000, 0.0000000000000000 ] - [ 0.0028321200000000, -0.0070552400000000, 0.0042714600000000 ] - [ -0.0003490400000000, 0.0001644000000000, 0.0000607700000000 ] - [ -0.0028321200000000, -0.0070552400000000, -0.0042714600000000 ] - [ 0.0003490400000000, 0.0001644000000000, -0.0000607700000000 ] - [ 0.0002723700000000, -0.0017914900000000, 0.0007452600000000 ] - [ 0.0003428700000000, -0.0010908100000000, 0.0001496600000000 ] - [ -0.0002723700000000, -0.0017914900000000, -0.0007452600000000 ] - [ -0.0003428700000000, -0.0010908100000000, -0.0001496600000000 ] - [ 0.0010721400000000, -0.0035225100000000, 0.0021157800000000 ] - [ 0.0005286000000000, -0.0025606000000000, 0.0015017700000000 ] - [ 0.0002312300000000, 0.0024616600000000, 0.0015677200000000 ] - [ 0.0007205700000000, 0.0020971300000000, 0.0011752200000000 ] - [ -0.0002312300000000, 0.0024616600000000, -0.0015677200000000 ] - [ -0.0007205700000000, 0.0020971300000000, -0.0011752200000000 ] - [ -0.0010721400000000, -0.0035225100000000, -0.0021157800000000 ] - [ -0.0005286000000000, -0.0025606000000000, -0.0015017700000000 ] - [ -0.0000202600000000, 0.0002078400000000, 0.0007357400000000 ] - [ 0.0002324900000000, 0.0004700800000000, -0.0000203100000000 ] - [ 0.0014018200000000, -0.0011914400000000, 0.0018943600000000 ] - [ 0.0012604500000000, -0.0013607300000000, 0.0012305900000000 ] - [ 0.0023471400000000, -0.0040472900000000, -0.0012971800000000 ] - [ 0.0014237600000000, 0.0004872100000000, 0.0010707100000000 ] - [ -0.0023471400000000, -0.0040472900000000, 0.0012971800000000 ] - [ -0.0014237600000000, 0.0004872100000000, -0.0010707100000000 ] - [ -0.0062307000000000, 0.0036670100000000, -0.0067093200000000 ] - [ 0.0005661500000000, -0.0014452100000000, -0.0001431200000000 ] - [ 0.0062307000000000, 0.0036670100000000, 0.0067093200000000 ] - [ -0.0005661500000000, -0.0014452100000000, 0.0001431200000000 ] - [ 0.0000202600000000, 0.0002078400000000, -0.0007357400000000 ] - [ -0.0002324900000000, 0.0004700800000000, 0.0000203100000000 ] - [ -0.0014018200000000, -0.0011914400000000, -0.0018943600000000 ] - [ -0.0012604500000000, -0.0013607300000000, -0.0012305900000000 ] - [ 0.0000672200000000, 0.0012662500000000, 0.0000571400000000 ] - [ 0.0002282100000000, 0.0011394000000000, 0.0001597600000000 ] - [ 0.0012152800000000, -0.0009859400000000, -0.0003828900000000 ] - [ 0.0013064800000000, -0.0009161400000000, 0.0008908200000000 ] - [ 0.0012183500000000, 0.0034469900000000, 0.0013118500000000 ] - [ 0.0014753600000000, 0.0016897300000000, 0.0009973000000000 ] - [ -0.0012183500000000, 0.0034469900000000, -0.0013118500000000 ] - [ -0.0014753600000000, 0.0016897300000000, -0.0009973000000000 ] - [ -0.0029850200000000, 0.0022207900000000, 0.0018830600000000 ] - [ 0.0007122000000000, -0.0002738800000000, 0.0000146500000000 ] - [ 0.0029850200000000, 0.0022207900000000, -0.0018830600000000 ] - [ -0.0007122000000000, -0.0002738800000000, -0.0000146500000000 ] - [ -0.0000672200000000, 0.0012662500000000, -0.0000571400000000 ] - [ -0.0002282100000000, 0.0011394000000000, -0.0001597600000000 ] - [ -0.0012152800000000, -0.0009859400000000, 0.0003828900000000 ] - [ -0.0013064800000000, -0.0009161400000000, -0.0008908200000000 ] - [ -0.0005324300000000, -0.0004840600000000, -0.0006736200000000 ] - [ -0.0005681900000000, -0.0000307700000000, -0.0007326600000000 ] - [ 0.0005324300000000, -0.0004840600000000, 0.0006736200000000 ] - [ 0.0005681900000000, -0.0000307700000000, 0.0007326600000000 ] - [ 0.0010884200000000, 0.0032012300000000, 0.0003531300000000 ] - [ 0.0005383600000000, 0.0008977500000000, 0.0009185000000000 ] - [ -0.0010884200000000, 0.0032012300000000, -0.0003531300000000 ] - [ -0.0005383600000000, 0.0008977500000000, -0.0009185000000000 ] - [ -0.0001711600000000, 0.0006144900000000, -0.0005715600000000 ] - [ -0.0003788800000000, 0.0001922500000000, -0.0004647000000000 ] - [ 0.0001711600000000, 0.0006144900000000, 0.0005715600000000 ] - [ 0.0003788800000000, 0.0001922500000000, 0.0004647000000000 ] - [ 0.0527828000000000, -0.0640601600000000, 0.0378405800000000 ] - [ 0.0021997000000000, -0.0000973200000000, -0.0006314900000000 ] - [ -0.0527828000000000, -0.0640601600000000, -0.0378405800000000 ] - [ -0.0021997000000000, -0.0000973200000000, 0.0006314900000000 ]- atom: 5 displacement: [ -0.0003964523333656, 0.0000000000000000, 0.0099921381869632 ] forces: - [ 0.0006536400000000, -0.0010136500000000, -0.0019475000000000 ] - [ 0.0010771800000000, -0.0010154900000000, -0.0007416600000000 ] - [ -0.0011404600000000, 0.0010027400000000, 0.0016850200000000 ] - [ -0.0011371300000000, 0.0010294700000000, 0.0016838800000000 ] - [ -0.1082648500000000, 0.0022952900000000, -0.1352938100000000 ] - [ 0.0024190100000000, 0.0032628800000000, 0.0010344400000000 ] - [ 0.0004610300000000, -0.0033217700000000, 0.0007304900000000 ] - [ 0.0004605500000000, -0.0032105100000000, 0.0007296900000000 ] - [ -0.0016341100000000, 0.0040282800000000, -0.0010992700000000 ] - [ 0.0009357900000000, 0.0021759900000000, -0.0006886200000000 ] - [ -0.0009876300000000, -0.0025614600000000, -0.0008198700000000 ] - [ 0.0015723600000000, -0.0006995000000000, -0.0003969300000000 ] - [ -0.0002780800000000, -0.0010467000000000, 0.0031010800000000 ] - [ 0.0011648000000000, -0.0007342200000000, 0.0007968200000000 ] - [ -0.0009170800000000, -0.0004287300000000, 0.0028231600000000 ] - [ 0.0005233600000000, -0.0007390000000000, 0.0005060000000000 ] - [ 0.0110446700000000, -0.0048820900000000, 0.0147005500000000 ] - [ -0.0007570900000000, -0.0003617900000000, -0.0007367400000000 ] - [ 0.0004306000000000, 0.0030119000000000, 0.0025092700000000 ] - [ 0.0006057500000000, 0.0020542400000000, 0.0013923000000000 ] - [ -0.0006087000000000, 0.0007947600000000, 0.0003125600000000 ] - [ -0.0004354200000000, 0.0017491300000000, -0.0007955100000000 ] - [ 0.0098539800000000, 0.0011239700000000, 0.0124121700000000 ] - [ -0.0017844700000000, -0.0034326600000000, -0.0029116400000000 ] - [ 0.0118546700000000, 0.0011105100000000, -0.0159273000000000 ] - [ 0.0118480000000000, -0.0032002000000000, -0.0160241200000000 ] - [ -0.0014912000000000, 0.0010150000000000, 0.0012446100000000 ] - [ 0.0001712900000000, 0.0010156000000000, 0.0002249600000000 ] - [ -0.0005327800000000, 0.0026705700000000, -0.0012152200000000 ] - [ -0.0005328300000000, 0.0038597800000000, -0.0012142700000000 ] - [ 0.0002155300000000, -0.0032648700000000, 0.0016692800000000 ] - [ 0.0009992800000000, -0.0032672000000000, 0.0011951900000000 ] - [ -0.0056792700000000, -0.0159663600000000, 0.0024780700000000 ] - [ 0.0003540600000000, 0.0023233800000000, -0.0008900100000000 ] - [ -0.0050340800000000, 0.0174672300000000, 0.0027678000000000 ] - [ 0.0009978200000000, -0.0008492800000000, -0.0006016400000000 ] - [ 0.0004956200000000, -0.0016911400000000, 0.0010575400000000 ] - [ 0.0002347500000000, -0.0009095000000000, 0.0003901200000000 ] - [ -0.0001474000000000, 0.0002194300000000, 0.0007650800000000 ] - [ -0.0004091600000000, -0.0005592900000000, 0.0000997900000000 ] - [ -0.0000992000000000, -0.0013336500000000, 0.0010506500000000 ] - [ 0.0008594300000000, -0.0015925900000000, 0.0010673300000000 ] - [ -0.0005403400000000, 0.0013766100000000, 0.0026886300000000 ] - [ 0.0024490800000000, 0.0016897200000000, 0.0026227300000000 ] - [ -0.0015836200000000, 0.0024387900000000, 0.0005048600000000 ] - [ 0.0014110100000000, 0.0021196200000000, 0.0004344600000000 ] - [ -0.0011413200000000, -0.0024678600000000, -0.0011316600000000 ] - [ -0.0001811300000000, -0.0022109600000000, -0.0011170900000000 ] - [ 0.0002960900000000, 0.0019976700000000, -0.0032295000000000 ] - [ 0.0000766800000000, 0.0007606300000000, -0.0002267300000000 ] - [ 0.0016822700000000, -0.0016243300000000, 0.0003463200000000 ] - [ 0.0009339600000000, -0.0013816200000000, 0.0006863600000000 ] - [ 0.0039368300000000, 0.0006537200000000, 0.0039109600000000 ] - [ -0.0014785600000000, 0.0017500100000000, 0.0012237200000000 ] - [ 0.0015230700000000, 0.0015430500000000, 0.0016024500000000 ] - [ -0.0040970900000000, 0.0004958100000000, -0.0008083900000000 ] - [ -0.0025234200000000, 0.0047651600000000, 0.0029416500000000 ] - [ -0.0001186400000000, -0.0009789600000000, 0.0004179000000000 ] - [ -0.0022734100000000, -0.0064513100000000, 0.0030531700000000 ] - [ 0.0001531200000000, -0.0006699900000000, 0.0005731800000000 ] - [ 0.0000247600000000, -0.0003412600000000, -0.0033844000000000 ] - [ -0.0001991100000000, 0.0008905400000000, -0.0003835600000000 ] - [ -0.0009401600000000, -0.0006113000000000, -0.0016828800000000 ] - [ -0.0016870500000000, -0.0008591700000000, -0.0013414600000000 ] - [ 0.0005207200000000, 0.0005266200000000, -0.0007014800000000 ] - [ -0.0002901400000000, 0.0005897300000000, -0.0003690400000000 ] - [ 0.0012982300000000, 0.0002004100000000, -0.0024812100000000 ] - [ 0.0013524600000000, -0.0010991700000000, 0.0011227000000000 ] - [ 0.0011897100000000, -0.0013314600000000, 0.0006635100000000 ] - [ 0.0013413800000000, 0.0013246200000000, 0.0011962700000000 ] - [ -0.0014327500000000, 0.0035766200000000, -0.0013664100000000 ] - [ -0.0012799200000000, 0.0009167200000000, -0.0008336500000000 ] - [ 0.0039516900000000, -0.0030655400000000, 0.0019471900000000 ] - [ -0.0020327500000000, -0.0013751700000000, -0.0000270300000000 ] - [ 0.0042290700000000, 0.0014015000000000, 0.0020915500000000 ] - [ -0.0017589900000000, -0.0002760500000000, 0.0001265200000000 ] - [ 0.0002473200000000, 0.0011210300000000, -0.0008578100000000 ] - [ -0.0005637400000000, 0.0010597800000000, -0.0005256400000000 ] - [ -0.0013222000000000, -0.0024479100000000, -0.0045094000000000 ] - [ -0.0012672000000000, -0.0011430400000000, -0.0009053900000000 ] - [ 0.0003169400000000, 0.0005485400000000, -0.0028505100000000 ] - [ -0.0010719200000000, -0.0001246200000000, -0.0027216900000000 ] - [ 0.0011442600000000, -0.0007013600000000, -0.0015410400000000 ] - [ -0.0002516900000000, -0.0000246700000000, -0.0014114100000000 ] - [ 0.0000115100000000, -0.0008421500000000, 0.0023191500000000 ] - [ 0.0000951900000000, -0.0005610200000000, 0.0015246900000000 ] - [ -0.0008151700000000, 0.0009879600000000, 0.0010067700000000 ] - [ -0.0007297200000000, 0.0007072400000000, 0.0002102700000000 ] - [ -0.0000061000000000, -0.0000937400000000, -0.0019841800000000 ] - [ -0.0006549200000000, -0.0000420200000000, -0.0011731000000000 ] - [ 0.0008189000000000, -0.0000567300000000, -0.0006677100000000 ] - [ 0.0001705500000000, -0.0001080400000000, 0.0001407700000000 ] - [ 0.0413651700000000, -0.0247456500000000, 0.0613815300000000 ] - [ -0.0043495500000000, 0.0001875200000000, 0.0034940100000000 ] - [ 0.0418803300000000, 0.0259200200000000, 0.0606757200000000 ] - [ -0.0051919100000000, -0.0000430400000000, 0.0022016000000000 ]- atom: 9 displacement: [ 0.0099999550105236, 0.0000000000000000, -0.0000299964582062 ] forces: - [ 0.0050374600000000, 0.0084007200000000, -0.0047623700000000 ] - [ 0.0013677300000000, -0.0022576000000000, 0.0009862700000000 ] - [ 0.0006704200000000, 0.0010293800000000, -0.0001647600000000 ] - [ -0.0009792300000000, 0.0010530100000000, 0.0001671500000000 ] - [ 0.0000742000000000, 0.0006488500000000, -0.0013035700000000 ] - [ 0.0015554800000000, 0.0051723300000000, 0.0013260700000000 ] - [ 0.0013784800000000, -0.0034091800000000, 0.0008977600000000 ] - [ -0.0025144000000000, -0.0027330100000000, -0.0007073500000000 ] - [ -0.0615155200000000, -0.0473092300000000, 0.0081807700000000 ] - [ 0.0032383400000000, 0.0003428700000000, 0.0001989800000000 ] - [ 0.0012878500000000, -0.0006251200000000, -0.0005825800000000 ] - [ 0.0019636700000000, -0.0020174400000000, 0.0041834200000000 ] - [ -0.0005001400000000, -0.0018835600000000, 0.0011891800000000 ] - [ 0.0010432800000000, -0.0002744400000000, -0.0001691600000000 ] - [ -0.0002943900000000, -0.0009575700000000, -0.0001287700000000 ] - [ -0.0002962200000000, -0.0003381800000000, -0.0000152600000000 ] - [ 0.0001737600000000, -0.0020699200000000, 0.0009194500000000 ] - [ 0.0008767500000000, -0.0021656400000000, 0.0014775800000000 ] - [ 0.0042198600000000, 0.0035047600000000, 0.0046716500000000 ] - [ 0.0041375900000000, -0.0021273600000000, -0.0069334900000000 ] - [ -0.0009550100000000, 0.0020757700000000, -0.0015551800000000 ] - [ -0.0000260300000000, 0.0018560600000000, -0.0009650100000000 ] - [ 0.0002263400000000, -0.0029257700000000, -0.0009642400000000 ] - [ 0.0000163900000000, 0.0040388400000000, -0.0012809700000000 ] - [ 0.0015542100000000, -0.0009963600000000, -0.0006948400000000 ] - [ -0.0025844800000000, -0.0002908400000000, 0.0008650700000000 ] - [ -0.0012888100000000, 0.0009038500000000, 0.0012142500000000 ] - [ 0.0019084500000000, 0.0008979000000000, -0.0011628200000000 ] - [ 0.0016715700000000, 0.0032908100000000, 0.0007534500000000 ] - [ -0.0152085600000000, 0.0000591700000000, -0.0059604700000000 ] - [ 0.0001257700000000, -0.0032157700000000, 0.0001777700000000 ] - [ 0.0001173900000000, -0.0032871500000000, -0.0000848200000000 ] - [ -0.0001015700000000, 0.0010384300000000, -0.0000865700000000 ] - [ -0.0001075300000000, 0.0017435000000000, -0.0003064900000000 ] - [ -0.0002341300000000, 0.0010100200000000, -0.0000051800000000 ] - [ 0.0006157800000000, 0.0009276300000000, 0.0003517600000000 ] - [ 0.0011296700000000, 0.0000537200000000, 0.0001094600000000 ] - [ -0.0005141400000000, -0.0021724600000000, 0.0005555900000000 ] - [ -0.0008371800000000, -0.0006274800000000, -0.0002594000000000 ] - [ 0.0002611000000000, -0.0009356800000000, -0.0001117700000000 ] - [ 0.0008280200000000, -0.0013286800000000, -0.0002407500000000 ] - [ 0.0006125500000000, -0.0023034100000000, 0.0014448300000000 ] - [ -0.0001806200000000, 0.0018116100000000, 0.0015430900000000 ] - [ 0.0010751500000000, 0.0019904800000000, 0.0011018300000000 ] - [ -0.0003251200000000, 0.0020182000000000, -0.0011769800000000 ] - [ -0.0006962300000000, 0.0018675900000000, -0.0009816700000000 ] - [ -0.0009578800000000, 0.0018339300000000, 0.0054535000000000 ] - [ 0.0001833700000000, -0.0020870500000000, -0.0010866800000000 ] - [ 0.0005187300000000, 0.0008165400000000, -0.0000088900000000 ] - [ -0.0002210700000000, 0.0008648100000000, 0.0000374500000000 ] - [ 0.0081618700000000, -0.0000156400000000, 0.0010905500000000 ] - [ -0.0002889700000000, -0.0011026800000000, 0.0012130700000000 ] - [ 0.0009847600000000, 0.0014429600000000, 0.0013609800000000 ] - [ 0.0014461800000000, 0.0004201900000000, 0.0002041000000000 ] - [ 0.0053836100000000, -0.0033305700000000, -0.0004312300000000 ] - [ -0.0029869700000000, 0.0005862600000000, -0.0007253300000000 ] - [ 0.0038271400000000, -0.0003511700000000, 0.0023281100000000 ] - [ -0.0015726800000000, -0.0006848400000000, -0.0007773600000000 ] - [ -0.0094268900000000, 0.0007006000000000, 0.0002891900000000 ] - [ 0.0140241500000000, 0.0007107900000000, 0.0012331700000000 ] - [ -0.0008217800000000, 0.0013831500000000, -0.0008705200000000 ] - [ -0.0004865500000000, -0.0001329500000000, 0.0020741800000000 ] - [ -0.0013891000000000, -0.0009419900000000, -0.0007358600000000 ] - [ -0.0012731900000000, -0.0011736900000000, -0.0013887200000000 ] - [ -0.0000690000000000, 0.0004891700000000, 0.0000901500000000 ] - [ 0.0003424000000000, 0.0010824000000000, 0.0002170100000000 ] - [ 0.0010723500000000, -0.0012575200000000, 0.0007817700000000 ] - [ 0.0016235700000000, -0.0014133500000000, 0.0016135400000000 ] - [ 0.0023951000000000, 0.0008236400000000, 0.0015461200000000 ] - [ 0.0006848100000000, 0.0010314300000000, 0.0008410700000000 ] - [ -0.0027703400000000, 0.0002663600000000, -0.0011206300000000 ] - [ -0.0019867200000000, 0.0040492400000000, -0.0012449600000000 ] - [ -0.0006732600000000, -0.0013196100000000, 0.0001693800000000 ] - [ 0.0001249800000000, -0.0010406300000000, -0.0003131900000000 ] - [ 0.0009873200000000, -0.0017551500000000, 0.0004200900000000 ] - [ -0.0006400600000000, -0.0009105200000000, 0.0000969300000000 ] - [ 0.0007473500000000, 0.0002222400000000, -0.0010028300000000 ] - [ -0.0007912300000000, 0.0009002100000000, -0.0000281200000000 ] - [ -0.0010934900000000, -0.0011843300000000, -0.0009579700000000 ] - [ -0.0015226700000000, -0.0011596100000000, -0.0011470700000000 ] - [ 0.0001711200000000, 0.0001580100000000, -0.0008458100000000 ] - [ -0.0008950600000000, -0.0004066300000000, -0.0005029100000000 ] - [ 0.0001005000000000, -0.0000079500000000, 0.0006539800000000 ] - [ 0.0006989800000000, -0.0002659600000000, 0.0005381100000000 ] - [ 0.0453867200000000, 0.0361785700000000, -0.0109289500000000 ] - [ -0.0009101700000000, 0.0006760800000000, 0.0004948700000000 ] - [ -0.0046086100000000, 0.0011345200000000, 0.0020319900000000 ] - [ -0.0017003600000000, 0.0054880000000000, -0.0016385800000000 ] - [ -0.0012381600000000, -0.0008796600000000, -0.0026561900000000 ] - [ 0.0006157100000000, 0.0022608800000000, 0.0028464900000000 ] - [ 0.0017255900000000, 0.0002201600000000, 0.0006032200000000 ] - [ -0.0010034400000000, -0.0001899600000000, 0.0007757000000000 ] - [ -0.0004493400000000, 0.0003836600000000, 0.0009456000000000 ] - [ 0.0007641700000000, -0.0021433300000000, -0.0014917000000000 ] - [ 0.0015840000000000, 0.0003760300000000, -0.0006433500000000 ] - [ -0.0017854000000000, -0.0002286900000000, -0.0011144200000000 ]- atom: 9 displacement: [ -0.0099999550105236, 0.0000000000000000, 0.0000299964582062 ] forces: - [ -0.0049175500000000, -0.0105561700000000, 0.0047285600000000 ] - [ -0.0013666800000000, 0.0002074000000000, -0.0009652000000000 ] - [ -0.0006648900000000, 0.0010013800000000, 0.0001614900000000 ] - [ 0.0009709500000000, 0.0009795500000000, -0.0001653200000000 ] - [ -0.0000695500000000, 0.0058957300000000, 0.0013093800000000 ] - [ -0.0015470000000000, 0.0013873800000000, -0.0013110600000000 ] - [ -0.0013759000000000, -0.0031216300000000, -0.0008978800000000 ] - [ 0.0025027000000000, -0.0037936100000000, 0.0007060200000000 ] - [ 0.0592503500000000, 0.0484629300000000, -0.0085581100000000 ] - [ -0.0038700300000000, 0.0011028700000000, -0.0004863500000000 ] - [ -0.0006300100000000, 0.0020838500000000, 0.0008728300000000 ] - [ -0.0013372000000000, 0.0034887700000000, -0.0038758600000000 ] - [ 0.0011511400000000, 0.0003987200000000, -0.0008953000000000 ] - [ -0.0003984700000000, -0.0011930100000000, 0.0004533900000000 ] - [ -0.0003470000000000, -0.0005154100000000, -0.0001605000000000 ] - [ -0.0003494700000000, -0.0011317700000000, -0.0002750900000000 ] - [ 0.0008657300000000, -0.0017443100000000, 0.0012727600000000 ] - [ 0.0001652700000000, -0.0016397600000000, 0.0007109300000000 ] - [ -0.0031887100000000, 0.0002826700000000, -0.0025108800000000 ] - [ -0.0030916800000000, 0.0058954800000000, 0.0090574600000000 ] - [ -0.0000885300000000, 0.0017305900000000, -0.0006395600000000 ] - [ -0.0010153600000000, 0.0019493600000000, -0.0012243400000000 ] - [ -0.0012654700000000, -0.0008644600000000, -0.0012216600000000 ] - [ -0.0010757600000000, -0.0078042100000000, -0.0009142000000000 ] - [ -0.0015483200000000, -0.0010339000000000, 0.0006932900000000 ] - [ 0.0025686900000000, -0.0017384100000000, -0.0008650200000000 ] - [ 0.0013026700000000, 0.0011310400000000, -0.0012105200000000 ] - [ -0.0019033300000000, 0.0011326600000000, 0.0011587000000000 ] - [ -0.0016488700000000, 0.0032366000000000, -0.0007356200000000 ] - [ 0.0151702300000000, 0.0064383800000000, 0.0059828600000000 ] - [ -0.0001204800000000, -0.0033162300000000, -0.0001752100000000 ] - [ -0.0001209700000000, -0.0032456300000000, 0.0000823500000000 ] - [ -0.0005330200000000, 0.0004496200000000, -0.0002087600000000 ] - [ -0.0005376800000000, -0.0002651900000000, 0.0000148000000000 ] - [ 0.0008763500000000, 0.0004720200000000, 0.0002967800000000 ] - [ 0.0000281500000000, 0.0005481700000000, -0.0000589900000000 ] - [ -0.0004827900000000, -0.0015338100000000, 0.0001880300000000 ] - [ 0.0011440200000000, 0.0006949400000000, -0.0002595100000000 ] - [ 0.0001907100000000, -0.0008445700000000, -0.0000289000000000 ] - [ -0.0009011100000000, -0.0005388400000000, -0.0001793200000000 ] - [ 0.0002093700000000, -0.0024678800000000, 0.0024191300000000 ] - [ 0.0004264200000000, -0.0015028000000000, 0.0007455800000000 ] - [ 0.0012137400000000, 0.0019950200000000, 0.0006514600000000 ] - [ -0.0000327300000000, 0.0018185600000000, 0.0010881000000000 ] - [ -0.0007147500000000, 0.0017886400000000, -0.0010132500000000 ] - [ -0.0003467300000000, 0.0019345000000000, -0.0012017600000000 ] - [ -0.0000634500000000, -0.0055830800000000, -0.0074704600000000 ] - [ -0.0012224400000000, -0.0017215300000000, -0.0011031200000000 ] - [ -0.0002443200000000, 0.0008351300000000, 0.0001640300000000 ] - [ 0.0004928600000000, 0.0007859500000000, 0.0001192100000000 ] - [ -0.0055493500000000, -0.0022094700000000, 0.0009261500000000 ] - [ 0.0029030200000000, -0.0011358400000000, 0.0008246000000000 ] - [ 0.0016342700000000, 0.0008011700000000, 0.0006655400000000 ] - [ 0.0011782000000000, 0.0018207000000000, 0.0018172600000000 ] - [ -0.0079715300000000, 0.0055485800000000, -0.0015994400000000 ] - [ 0.0003494400000000, 0.0016399900000000, -0.0012954200000000 ] - [ -0.0041109000000000, -0.0012818000000000, -0.0024381600000000 ] - [ 0.0012864900000000, -0.0009633700000000, 0.0006046200000000 ] - [ 0.0097586800000000, -0.0023574500000000, -0.0001439700000000 ] - [ -0.0125853100000000, -0.0021616000000000, -0.0009644800000000 ] - [ 0.0005456600000000, 0.0002651800000000, 0.0007229500000000 ] - [ 0.0002163300000000, 0.0017790200000000, -0.0022162700000000 ] - [ -0.0012343600000000, -0.0012982000000000, -0.0012906700000000 ] - [ -0.0013463000000000, -0.0010685200000000, -0.0006396200000000 ] - [ 0.0003385500000000, 0.0011605000000000, 0.0000680300000000 ] - [ -0.0000668700000000, 0.0005693900000000, -0.0000596300000000 ] - [ 0.0015436800000000, -0.0009867800000000, 0.0012478700000000 ] - [ 0.0010020200000000, -0.0008317900000000, 0.0004195200000000 ] - [ 0.0002295900000000, 0.0014135800000000, 0.0004856600000000 ] - [ 0.0019322400000000, 0.0012082400000000, 0.0011854000000000 ] - [ 0.0001297700000000, 0.0019813100000000, -0.0009107100000000 ] - [ -0.0006278000000000, -0.0017837200000000, -0.0007816100000000 ] - [ 0.0003969000000000, -0.0003359100000000, -0.0003277100000000 ] - [ -0.0003929100000000, -0.0006146600000000, 0.0001554400000000 ] - [ -0.0007099300000000, 0.0000833200000000, -0.0002538100000000 ] - [ 0.0009089000000000, -0.0007419600000000, 0.0000604600000000 ] - [ -0.0010175700000000, 0.0014158700000000, 0.0008285900000000 ] - [ 0.0005172900000000, 0.0007508500000000, -0.0001267100000000 ] - [ -0.0015272200000000, -0.0010584200000000, -0.0010719200000000 ] - [ -0.0010991700000000, -0.0010816500000000, -0.0008831700000000 ] - [ -0.0009960700000000, -0.0003049400000000, -0.0004706500000000 ] - [ 0.0000676100000000, 0.0002537100000000, -0.0008082400000000 ] - [ 0.0007197400000000, -0.0001407700000000, 0.0006594500000000 ] - [ 0.0001313400000000, 0.0001169900000000, 0.0007727100000000 ] - [ -0.0442013500000000, -0.0357980900000000, 0.0120628800000000 ] - [ 0.0017234900000000, -0.0004986900000000, 0.0008088500000000 ] - [ 0.0037482200000000, -0.0010032100000000, -0.0033321500000000 ] - [ 0.0008856000000000, -0.0053071600000000, 0.0003030900000000 ] - [ 0.0004058500000000, 0.0007394400000000, 0.0013459800000000 ] - [ -0.0014299600000000, -0.0023957500000000, -0.0041501400000000 ] - [ -0.0008980200000000, -0.0003675600000000, 0.0007114100000000 ] - [ 0.0018251100000000, 0.0000413800000000, 0.0005403600000000 ] - [ 0.0012696000000000, -0.0002460500000000, 0.0003668000000000 ] - [ 0.0000678100000000, 0.0022687700000000, 0.0027970900000000 ] - [ -0.0024109900000000, -0.0002293000000000, -0.0006772400000000 ] - [ 0.0009511300000000, 0.0003730000000000, -0.0002044000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0262906800000000, -0.0068468200000000, -0.0168109500000000 ] - [ -0.0019255600000000, -0.0021001200000000, 0.0015789200000000 ] - [ 0.0000417800000000, 0.0011508200000000, -0.0001989400000000 ] - [ 0.0013748300000000, 0.0012446800000000, -0.0011801600000000 ] - [ -0.0037951000000000, 0.0077666500000000, 0.0031570400000000 ] - [ 0.0016272200000000, 0.0034365200000000, 0.0015048000000000 ] - [ 0.0000860500000000, -0.0035749500000000, 0.0000081800000000 ] - [ -0.0000337300000000, -0.0037031400000000, -0.0003027800000000 ] - [ -0.0466612200000000, -0.2342107900000000, 0.0514102300000000 ] - [ -0.0006985300000000, -0.0018980400000000, 0.0004528800000000 ] - [ 0.0016691800000000, -0.0033769800000000, -0.0009743800000000 ] - [ 0.0030492500000000, -0.0071098100000000, 0.0009233200000000 ] - [ -0.0008410400000000, 0.0000395500000000, -0.0055914800000000 ] - [ 0.0007786200000000, -0.0009308500000000, -0.0003101300000000 ] - [ -0.0007194700000000, -0.0013586200000000, -0.0006312200000000 ] - [ -0.0001016100000000, -0.0013605900000000, -0.0003996600000000 ] - [ 0.0007274300000000, -0.0021684700000000, 0.0021725500000000 ] - [ 0.0006468800000000, -0.0026244300000000, 0.0015136900000000 ] - [ 0.0007063400000000, -0.0011399200000000, 0.0008790200000000 ] - [ 0.0004996500000000, -0.0013032800000000, -0.0003716300000000 ] - [ -0.0010341200000000, -0.0000274800000000, -0.0003636500000000 ] - [ -0.0004888700000000, 0.0015802300000000, -0.0015468300000000 ] - [ -0.0019817400000000, -0.0015685500000000, -0.0007421300000000 ] - [ 0.0048810000000000, 0.0029207700000000, -0.0007219900000000 ] - [ -0.0007509100000000, -0.0008679400000000, 0.0004925900000000 ] - [ -0.0000537200000000, 0.0021978200000000, 0.0025485700000000 ] - [ -0.0001221700000000, 0.0005037800000000, 0.0003978400000000 ] - [ 0.0003179100000000, 0.0008343700000000, -0.0002930900000000 ] - [ 0.0026093400000000, 0.0038320300000000, 0.0016863800000000 ] - [ -0.0237129200000000, 0.0110375100000000, -0.0176060900000000 ] - [ -0.0009199700000000, -0.0022140700000000, -0.0009955100000000 ] - [ 0.0001079200000000, -0.0029116000000000, -0.0001726600000000 ] - [ 0.0006739000000000, 0.0046198600000000, -0.0007690100000000 ] - [ -0.0000256100000000, 0.0046198700000000, -0.0005397600000000 ] - [ 0.0000517500000000, 0.0046620300000000, 0.0005071100000000 ] - [ 0.0001339700000000, 0.0020859600000000, 0.0005002600000000 ] - [ 0.0011158700000000, -0.0005849000000000, 0.0010296200000000 ] - [ -0.0011004000000000, -0.0004029600000000, 0.0012926500000000 ] - [ -0.0004315300000000, -0.0007424300000000, -0.0005981700000000 ] - [ -0.0001254000000000, -0.0003995900000000, -0.0003931700000000 ] - [ 0.0001048100000000, 0.0001103500000000, -0.0018380400000000 ] - [ -0.0001978000000000, -0.0004795900000000, -0.0008530500000000 ] - [ 0.0007629500000000, 0.0077190300000000, -0.0014151800000000 ] - [ 0.0006051300000000, 0.0025252100000000, 0.0009189300000000 ] - [ -0.0006197600000000, 0.0026156700000000, -0.0014852000000000 ] - [ -0.0003470800000000, 0.0026707500000000, -0.0014458000000000 ] - [ 0.0049824600000000, 0.0150712700000000, 0.0270800500000000 ] - [ -0.0004121200000000, -0.0015322700000000, -0.0005720900000000 ] - [ 0.0000994200000000, 0.0015154400000000, 0.0004606800000000 ] - [ 0.0000949700000000, 0.0013559400000000, 0.0002657000000000 ] - [ 0.0016835200000000, 0.0105804700000000, 0.0017663000000000 ] - [ 0.0010242000000000, -0.0004822400000000, 0.0011757400000000 ] - [ 0.0019107300000000, 0.0020548500000000, 0.0006123000000000 ] - [ 0.0006617400000000, 0.0020418400000000, 0.0000967500000000 ] - [ -0.0045210700000000, 0.0130132900000000, 0.0007432800000000 ] - [ -0.0019379800000000, 0.0013949800000000, -0.0009295300000000 ] - [ 0.0013374900000000, 0.0056702700000000, -0.0054806000000000 ] - [ -0.0007737600000000, 0.0002333100000000, -0.0004518100000000 ] - [ 0.0050499800000000, 0.0031981600000000, -0.0014942000000000 ] - [ -0.0026805200000000, 0.0067708100000000, -0.0005132100000000 ] - [ 0.0010175200000000, 0.0015461300000000, 0.0007619000000000 ] - [ -0.0015588500000000, 0.0014125100000000, 0.0020195600000000 ] - [ -0.0010704000000000, -0.0003059900000000, -0.0000949000000000 ] - [ -0.0014536000000000, -0.0005504600000000, -0.0003521900000000 ] - [ 0.0001151200000000, -0.0000077700000000, 0.0007243100000000 ] - [ 0.0000972600000000, 0.0001949700000000, 0.0005073400000000 ] - [ 0.0013821800000000, -0.0023936200000000, 0.0011000400000000 ] - [ 0.0010190700000000, -0.0026616000000000, 0.0017013000000000 ] - [ 0.0014379000000000, 0.0000963000000000, 0.0035617500000000 ] - [ 0.0011484700000000, 0.0003827900000000, 0.0011934000000000 ] - [ -0.0048718700000000, 0.0001687200000000, -0.0017091300000000 ] - [ 0.0018927900000000, -0.0004248700000000, -0.0025927300000000 ] - [ -0.0002027400000000, -0.0028763100000000, -0.0002295600000000 ] - [ 0.0005774100000000, -0.0035759600000000, 0.0000000200000000 ] - [ 0.0004545200000000, -0.0083655200000000, 0.0002261300000000 ] - [ -0.0003037500000000, -0.0019327300000000, 0.0000039700000000 ] - [ 0.0004363100000000, -0.0023983000000000, -0.0035954600000000 ] - [ -0.0002255800000000, 0.0002269700000000, -0.0000933000000000 ] - [ -0.0012379700000000, -0.0019405700000000, -0.0010455800000000 ] - [ -0.0013346600000000, -0.0016004600000000, -0.0010184900000000 ] - [ -0.0005955500000000, -0.0021059500000000, 0.0013048000000000 ] - [ -0.0005223100000000, -0.0003377000000000, -0.0002385900000000 ] - [ 0.0008582800000000, -0.0001947700000000, 0.0012770800000000 ] - [ -0.0002928000000000, -0.0001405300000000, 0.0012247700000000 ] - [ 0.0376342200000000, 0.1800579100000000, -0.0441853400000000 ] - [ 0.0000602300000000, 0.0022494800000000, -0.0009777500000000 ] - [ -0.0074252500000000, -0.0003999100000000, 0.0046870200000000 ] - [ 0.0043021500000000, 0.0080106300000000, 0.0050025100000000 ] - [ -0.0014020000000000, 0.0007643300000000, -0.0015432100000000 ] - [ 0.0002381400000000, 0.0012355100000000, -0.0006339600000000 ] - [ 0.0007920100000000, 0.0006383600000000, 0.0009673200000000 ] - [ 0.0002957700000000, -0.0000149300000000, 0.0010903000000000 ] - [ 0.0024674400000000, -0.0027743100000000, 0.0012103700000000 ] - [ -0.0018022100000000, -0.0035228500000000, -0.0018300800000000 ] - [ 0.0001149000000000, -0.0028968800000000, -0.0038689300000000 ] - [ -0.0007353900000000, -0.0007162300000000, -0.0017380300000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0265488100000000, 0.0050646100000000, 0.0169556600000000 ] - [ 0.0019289400000000, 0.0000792300000000, -0.0015841100000000 ] - [ -0.0000448900000000, 0.0008798600000000, 0.0001995700000000 ] - [ -0.0013639300000000, 0.0007861500000000, 0.0011726200000000 ] - [ 0.0037784300000000, -0.0012466900000000, -0.0031347200000000 ] - [ -0.0016251600000000, 0.0030764900000000, -0.0015042200000000 ] - [ -0.0000851600000000, -0.0029592500000000, -0.0000045100000000 ] - [ 0.0000248800000000, -0.0028239700000000, 0.0003179200000000 ] - [ 0.0488444200000000, 0.2439526500000000, -0.0544698800000000 ] - [ 0.0000576700000000, 0.0033826700000000, -0.0007478800000000 ] - [ -0.0010325100000000, 0.0048612900000000, 0.0012700900000000 ] - [ -0.0024623800000000, 0.0086291100000000, -0.0006969700000000 ] - [ 0.0014758400000000, -0.0015634000000000, 0.0058638600000000 ] - [ -0.0001376500000000, -0.0005503200000000, 0.0006009100000000 ] - [ 0.0000771900000000, -0.0001198600000000, 0.0003394600000000 ] - [ -0.0005415200000000, -0.0001220100000000, 0.0001055300000000 ] - [ 0.0003154300000000, -0.0016644800000000, 0.0000298400000000 ] - [ 0.0003920700000000, -0.0011803600000000, 0.0006721500000000 ] - [ 0.0003746700000000, 0.0049680300000000, 0.0013412200000000 ] - [ 0.0005017900000000, 0.0051328600000000, 0.0026154600000000 ] - [ -0.0000006800000000, 0.0038456600000000, -0.0018388300000000 ] - [ -0.0005573700000000, 0.0022249700000000, -0.0006408900000000 ] - [ 0.0009271700000000, -0.0022445200000000, -0.0014479000000000 ] - [ -0.0058924200000000, -0.0067479100000000, -0.0014704800000000 ] - [ 0.0007403700000000, -0.0011634900000000, -0.0004867600000000 ] - [ 0.0000692700000000, -0.0042056200000000, -0.0025262100000000 ] - [ 0.0001241300000000, 0.0015409500000000, -0.0003930400000000 ] - [ -0.0003344900000000, 0.0012006600000000, 0.0003023200000000 ] - [ -0.0026224400000000, 0.0026992700000000, -0.0016964000000000 ] - [ 0.0239866400000000, -0.0045344200000000, 0.0177489700000000 ] - [ 0.0009130000000000, -0.0043182900000000, 0.0009881300000000 ] - [ -0.0001079400000000, -0.0036205400000000, 0.0001718500000000 ] - [ -0.0013304600000000, -0.0031459400000000, 0.0004803400000000 ] - [ -0.0006119600000000, -0.0031468700000000, 0.0002485600000000 ] - [ 0.0005873800000000, -0.0031854900000000, -0.0002076800000000 ] - [ 0.0005111800000000, -0.0006122700000000, -0.0002083800000000 ] - [ -0.0004767700000000, -0.0008734700000000, -0.0007485900000000 ] - [ 0.0017594700000000, -0.0010433700000000, -0.0010170000000000 ] - [ -0.0002113800000000, -0.0007143500000000, 0.0003096200000000 ] - [ -0.0005199500000000, -0.0010674600000000, 0.0001045800000000 ] - [ 0.0009410600000000, -0.0039220000000000, 0.0040390900000000 ] - [ 0.0012407400000000, -0.0033280100000000, 0.0030538600000000 ] - [ 0.0002897300000000, -0.0038900300000000, 0.0035577500000000 ] - [ 0.0004349800000000, 0.0012829000000000, 0.0012696800000000 ] - [ -0.0004233500000000, 0.0011926800000000, -0.0007047600000000 ] - [ -0.0006936400000000, 0.0011314700000000, -0.0007353900000000 ] - [ -0.0060712100000000, -0.0190316400000000, -0.0296134300000000 ] - [ -0.0006299400000000, -0.0022653900000000, -0.0016163200000000 ] - [ 0.0001717300000000, 0.0001450000000000, -0.0003015000000000 ] - [ 0.0001800800000000, 0.0002987500000000, -0.0001094700000000 ] - [ 0.0009385600000000, -0.0128456300000000, 0.0002362800000000 ] - [ 0.0016022300000000, -0.0017561600000000, 0.0008534400000000 ] - [ 0.0007102900000000, 0.0001910700000000, 0.0014131700000000 ] - [ 0.0019556600000000, 0.0002162100000000, 0.0019261400000000 ] - [ 0.0017058000000000, -0.0096644500000000, -0.0030223100000000 ] - [ -0.0006775200000000, 0.0008562800000000, -0.0010992700000000 ] - [ -0.0016447300000000, -0.0072836200000000, 0.0054158400000000 ] - [ 0.0005091300000000, -0.0018817900000000, 0.0002957300000000 ] - [ -0.0048512400000000, -0.0048187500000000, 0.0016612500000000 ] - [ 0.0030045700000000, -0.0083965000000000, 0.0006612900000000 ] - [ -0.0012878600000000, 0.0001165600000000, -0.0009169800000000 ] - [ 0.0012811100000000, 0.0002541300000000, -0.0021760500000000 ] - [ -0.0015527600000000, -0.0019338600000000, -0.0019380100000000 ] - [ -0.0011647500000000, -0.0016906700000000, -0.0016725600000000 ] - [ 0.0001593700000000, 0.0016538500000000, -0.0005723600000000 ] - [ 0.0001762300000000, 0.0014500900000000, -0.0003536300000000 ] - [ 0.0012463900000000, 0.0001496400000000, 0.0009346400000000 ] - [ 0.0015945500000000, 0.0004167500000000, 0.0003302400000000 ] - [ 0.0011862800000000, 0.0021397300000000, -0.0015467000000000 ] - [ 0.0014749100000000, 0.0018589900000000, 0.0008327600000000 ] - [ 0.0022726000000000, 0.0020606200000000, -0.0003174900000000 ] - [ -0.0045208200000000, 0.0026469100000000, 0.0005786600000000 ] - [ -0.0000685500000000, 0.0012234400000000, 0.0000709800000000 ] - [ -0.0008601800000000, 0.0019266300000000, -0.0001646700000000 ] - [ -0.0001862800000000, 0.0067418000000000, -0.0000764400000000 ] - [ 0.0005793100000000, 0.0002799500000000, 0.0001529000000000 ] - [ -0.0007143500000000, 0.0040530400000000, 0.0034682600000000 ] - [ -0.0000478800000000, 0.0014192500000000, -0.0000612000000000 ] - [ -0.0013846100000000, -0.0003034800000000, -0.0009836200000000 ] - [ -0.0012855300000000, -0.0006429400000000, -0.0010108400000000 ] - [ -0.0002286000000000, 0.0019731100000000, -0.0025897400000000 ] - [ -0.0003014300000000, 0.0001933700000000, -0.0010754000000000 ] - [ -0.0000292200000000, 0.0000504300000000, 0.0000409000000000 ] - [ 0.0011134000000000, -0.0000021700000000, 0.0000904800000000 ] - [ -0.0393089200000000, -0.1894198600000000, 0.0485520600000000 ] - [ 0.0007690500000000, -0.0021163900000000, 0.0022983500000000 ] - [ 0.0066117600000000, 0.0005618400000000, -0.0060202700000000 ] - [ -0.0051404300000000, -0.0079656200000000, -0.0063439700000000 ] - [ 0.0005798400000000, -0.0009323200000000, 0.0002237200000000 ] - [ -0.0010665000000000, -0.0014234000000000, -0.0006974200000000 ] - [ 0.0000302300000000, -0.0008013100000000, 0.0003418400000000 ] - [ 0.0005366500000000, -0.0001358200000000, 0.0002187600000000 ] - [ -0.0016194900000000, 0.0029220000000000, 0.0000973300000000 ] - [ 0.0025992300000000, 0.0036668100000000, 0.0031491600000000 ] - [ -0.0009326900000000, 0.0030444100000000, 0.0025181100000000 ] - [ -0.0000850900000000, 0.0008640100000000, 0.0004229000000000 ]- atom: 9 displacement: [ -0.0003964523333656, 0.0000000000000000, 0.0099921381869632 ] forces: - [ -0.0067343100000000, -0.0070138900000000, 0.0038682900000000 ] - [ 0.0015999200000000, -0.0010280000000000, -0.0015561700000000 ] - [ 0.0000429400000000, 0.0009626300000000, 0.0001602200000000 ] - [ -0.0013753700000000, 0.0009235900000000, 0.0012557800000000 ] - [ -0.0008460000000000, 0.0050338600000000, -0.0009449400000000 ] - [ -0.0002239300000000, 0.0034445100000000, -0.0006038900000000 ] - [ 0.0004578000000000, -0.0033157700000000, 0.0006345700000000 ] - [ -0.0009638200000000, -0.0024552900000000, 0.0029375200000000 ] - [ 0.0103799600000000, 0.0556633100000000, -0.0621809200000000 ] - [ -0.0001233300000000, 0.0013510800000000, -0.0008666700000000 ] - [ -0.0004397900000000, 0.0019022000000000, 0.0006409300000000 ] - [ 0.0043255700000000, 0.0000247500000000, 0.0052157000000000 ] - [ 0.0014015600000000, -0.0063836400000000, 0.0037786400000000 ] - [ -0.0000171500000000, -0.0012080600000000, 0.0002703100000000 ] - [ -0.0001930300000000, -0.0004731300000000, 0.0006119200000000 ] - [ -0.0003043300000000, -0.0002645700000000, 0.0006087500000000 ] - [ 0.0004683600000000, 0.0000563300000000, 0.0017664200000000 ] - [ 0.0005501600000000, -0.0016870400000000, 0.0012930100000000 ] - [ 0.0037514500000000, 0.0037985200000000, 0.0016236500000000 ] - [ -0.0039547900000000, 0.0043008900000000, 0.0042365600000000 ] - [ -0.0006370200000000, 0.0000439300000000, 0.0025682900000000 ] - [ -0.0000846400000000, 0.0014825700000000, 0.0000076600000000 ] - [ -0.0000009900000000, -0.0026951300000000, -0.0023570300000000 ] - [ -0.0025296200000000, -0.0042803700000000, -0.0028499100000000 ] - [ -0.0000250300000000, -0.0010261500000000, -0.0001215500000000 ] - [ 0.0011268000000000, -0.0005172300000000, -0.0013316900000000 ] - [ 0.0004956400000000, 0.0027151900000000, 0.0025262100000000 ] - [ -0.0015241000000000, 0.0011231700000000, 0.0013290200000000 ] - [ -0.0011251700000000, 0.0030613000000000, -0.0008146900000000 ] - [ 0.0016255600000000, -0.0010456100000000, 0.0028573100000000 ] - [ 0.0007961500000000, -0.0038672500000000, 0.0009339400000000 ] - [ 0.0000740600000000, -0.0032706500000000, 0.0002523400000000 ] - [ -0.0004903400000000, 0.0003346900000000, -0.0005029900000000 ] - [ -0.0002704300000000, 0.0000717500000000, -0.0004927600000000 ] - [ 0.0001922500000000, 0.0003748800000000, 0.0004127600000000 ] - [ 0.0005153800000000, 0.0003743100000000, 0.0001286100000000 ] - [ 0.0002473900000000, 0.0001165400000000, -0.0005427100000000 ] - [ 0.0007610700000000, 0.0004741500000000, -0.0003960400000000 ] - [ -0.0004135400000000, -0.0002909900000000, 0.0004406900000000 ] - [ -0.0003097300000000, -0.0004798300000000, 0.0002285600000000 ] - [ 0.0003853200000000, -0.0023725100000000, 0.0024240600000000 ] - [ 0.0010860300000000, -0.0030313400000000, 0.0028577100000000 ] - [ 0.0004414400000000, 0.0004117500000000, 0.0001154000000000 ] - [ 0.0005071900000000, 0.0017701900000000, 0.0008220400000000 ] - [ -0.0005366500000000, 0.0016841100000000, -0.0003812800000000 ] - [ -0.0003770200000000, 0.0016909100000000, -0.0002623300000000 ] - [ 0.0004125500000000, 0.0000875200000000, -0.0228692300000000 ] - [ -0.0008347900000000, -0.0020379200000000, -0.0021667100000000 ] - [ 0.0002736700000000, 0.0008202000000000, -0.0015383000000000 ] - [ 0.0000156600000000, 0.0008154600000000, -0.0003250500000000 ] - [ 0.0010511100000000, -0.0012798500000000, 0.0082715700000000 ] - [ 0.0017302500000000, -0.0010265500000000, 0.0013788200000000 ] - [ 0.0016491000000000, 0.0007232700000000, 0.0005443700000000 ] - [ 0.0007499500000000, -0.0003217100000000, 0.0003681500000000 ] - [ -0.0013349800000000, 0.0007960600000000, 0.0045772100000000 ] - [ -0.0011872400000000, 0.0010855900000000, -0.0006857200000000 ] - [ 0.0020171000000000, -0.0023351400000000, -0.0075800100000000 ] - [ -0.0004672800000000, -0.0011082900000000, -0.0000344400000000 ] - [ -0.0001856400000000, -0.0011685100000000, 0.0029520200000000 ] - [ 0.0021458300000000, -0.0008351600000000, 0.0070304500000000 ] - [ -0.0014517100000000, 0.0013727700000000, -0.0005015700000000 ] - [ 0.0016488500000000, 0.0020390100000000, -0.0016473600000000 ] - [ -0.0012892100000000, -0.0011380300000000, -0.0020400700000000 ] - [ -0.0014276400000000, -0.0010675500000000, -0.0027599900000000 ] - [ 0.0000492100000000, 0.0007807600000000, -0.0006120300000000 ] - [ 0.0001889800000000, 0.0008166400000000, -0.0007607500000000 ] - [ 0.0011345100000000, -0.0009015900000000, 0.0012980000000000 ] - [ 0.0015011800000000, -0.0009372800000000, 0.0010877600000000 ] - [ 0.0013743600000000, 0.0017664600000000, -0.0004534300000000 ] - [ 0.0011074600000000, 0.0013362900000000, 0.0006828800000000 ] - [ -0.0006289200000000, 0.0009781300000000, -0.0001138000000000 ] - [ -0.0013210000000000, 0.0000677600000000, 0.0004253300000000 ] - [ 0.0002502000000000, -0.0003047500000000, -0.0003224000000000 ] - [ -0.0006011800000000, 0.0000574100000000, -0.0002552200000000 ] - [ 0.0002012300000000, 0.0013341400000000, 0.0008191500000000 ] - [ 0.0002350400000000, -0.0005888300000000, 0.0003708000000000 ] - [ -0.0002997700000000, 0.0010259200000000, 0.0006293400000000 ] - [ -0.0001105500000000, 0.0007652700000000, 0.0000137200000000 ] - [ -0.0013088000000000, -0.0011701500000000, -0.0017458900000000 ] - [ -0.0013834000000000, -0.0010977700000000, -0.0012842100000000 ] - [ 0.0004328900000000, 0.0028609000000000, -0.0015964700000000 ] - [ -0.0003837900000000, 0.0002174400000000, -0.0007615400000000 ] - [ 0.0000039800000000, -0.0000053300000000, -0.0001371900000000 ] - [ 0.0008575800000000, -0.0000812300000000, -0.0002433700000000 ] - [ -0.0127487200000000, -0.0475703000000000, 0.0543694600000000 ] - [ 0.0002823700000000, -0.0003612900000000, 0.0021501900000000 ] - [ 0.0031358000000000, -0.0004535200000000, -0.0025853400000000 ] - [ -0.0033029900000000, 0.0031336900000000, -0.0018349700000000 ] - [ -0.0008681500000000, -0.0014578700000000, -0.0010903300000000 ] - [ 0.0001674000000000, -0.0027181400000000, -0.0031363600000000 ] - [ 0.0004353300000000, -0.0004590400000000, -0.0018936400000000 ] - [ 0.0007405700000000, -0.0001406900000000, -0.0004855900000000 ] - [ 0.0007748200000000, 0.0005217400000000, 0.0018412000000000 ] - [ -0.0000924200000000, 0.0009635600000000, 0.0024777800000000 ] - [ -0.0007032100000000, -0.0005041800000000, 0.0000683300000000 ] - [ -0.0003674300000000, 0.0002200400000000, -0.0004968800000000 ]- atom: 9 displacement: [ 0.0003964523333656, 0.0000000000000000, -0.0099921381869632 ] forces: - [ 0.0068496900000000, 0.0049058000000000, -0.0039629400000000 ] - [ -0.0016087700000000, -0.0010020300000000, 0.0015533900000000 ] - [ -0.0000452100000000, 0.0010682800000000, -0.0001600700000000 ] - [ 0.0013838100000000, 0.0011078900000000, -0.0012607300000000 ] - [ 0.0008365100000000, 0.0015018800000000, 0.0009353800000000 ] - [ 0.0002223200000000, 0.0030776100000000, 0.0005995300000000 ] - [ -0.0004629300000000, -0.0032146800000000, -0.0006381500000000 ] - [ 0.0009942200000000, -0.0040838900000000, -0.0029564500000000 ] - [ -0.0107580700000000, -0.0538520800000000, 0.0630783100000000 ] - [ -0.0005213600000000, 0.0001219900000000, 0.0005795100000000 ] - [ 0.0010869300000000, -0.0004466100000000, -0.0003628400000000 ] - [ -0.0036271300000000, 0.0014254600000000, -0.0048932000000000 ] - [ -0.0007695100000000, 0.0049690300000000, -0.0035045700000000 ] - [ 0.0006608900000000, -0.0002628600000000, 0.0000216300000000 ] - [ -0.0004543100000000, -0.0009974300000000, -0.0009052100000000 ] - [ -0.0003377300000000, -0.0012045000000000, -0.0008992300000000 ] - [ 0.0005754200000000, -0.0038348700000000, 0.0004205300000000 ] - [ 0.0004900900000000, -0.0021137600000000, 0.0008849900000000 ] - [ -0.0027313200000000, 0.0000025000000000, 0.0005880100000000 ] - [ 0.0050226100000000, -0.0005012400000000, -0.0020366400000000 ] - [ -0.0004083500000000, 0.0037419000000000, -0.0047427700000000 ] - [ -0.0009562200000000, 0.0023233000000000, -0.0022042600000000 ] - [ -0.0010398500000000, -0.0011116300000000, 0.0001750400000000 ] - [ 0.0014856100000000, 0.0004651500000000, 0.0006715700000000 ] - [ 0.0000219500000000, -0.0010049900000000, 0.0001234900000000 ] - [ -0.0011183900000000, -0.0015058800000000, 0.0013240100000000 ] - [ -0.0005218900000000, -0.0007101600000000, -0.0025602500000000 ] - [ 0.0015290500000000, 0.0009062500000000, -0.0013312100000000 ] - [ 0.0011290600000000, 0.0034709400000000, 0.0008197500000000 ] - [ -0.0017819800000000, 0.0075679500000000, -0.0029489300000000 ] - [ -0.0008006700000000, -0.0026628200000000, -0.0009379400000000 ] - [ -0.0000734800000000, -0.0032624900000000, -0.0002512600000000 ] - [ -0.0001495100000000, 0.0011467500000000, 0.0002108500000000 ] - [ -0.0003728100000000, 0.0014011900000000, 0.0002035700000000 ] - [ 0.0004478300000000, 0.0011115700000000, -0.0001230800000000 ] - [ 0.0001278300000000, 0.0010985200000000, 0.0001595100000000 ] - [ 0.0003931800000000, -0.0015987200000000, 0.0008395500000000 ] - [ -0.0001165700000000, -0.0019491300000000, 0.0006918600000000 ] - [ -0.0002268300000000, -0.0011914700000000, -0.0007395500000000 ] - [ -0.0003329100000000, -0.0009947600000000, -0.0005239800000000 ] - [ 0.0006497100000000, -0.0014177700000000, -0.0002650900000000 ] - [ -0.0000457000000000, -0.0007662500000000, -0.0006826000000000 ] - [ 0.0005995000000000, 0.0033942100000000, 0.0021001900000000 ] - [ 0.0005338200000000, 0.0020379500000000, 0.0013742500000000 ] - [ -0.0005062900000000, 0.0021246300000000, -0.0018162700000000 ] - [ -0.0006624100000000, 0.0021146200000000, -0.0019272500000000 ] - [ -0.0014657900000000, -0.0038904000000000, 0.0206652200000000 ] - [ -0.0002062800000000, -0.0017630700000000, -0.0000102600000000 ] - [ -0.0000011400000000, 0.0008243000000000, 0.0016966700000000 ] - [ 0.0002569100000000, 0.0008340400000000, 0.0004828200000000 ] - [ 0.0013866300000000, -0.0011472000000000, -0.0070728900000000 ] - [ 0.0008925800000000, -0.0012154000000000, 0.0006447700000000 ] - [ 0.0009766400000000, 0.0015198700000000, 0.0014868900000000 ] - [ 0.0018637500000000, 0.0025586800000000, 0.0016599300000000 ] - [ -0.0012832200000000, 0.0014303700000000, -0.0066084300000000 ] - [ -0.0014308100000000, 0.0011577000000000, -0.0013460600000000 ] - [ -0.0023166200000000, 0.0007014000000000, 0.0075254800000000 ] - [ 0.0001918000000000, -0.0005409100000000, -0.0001183100000000 ] - [ 0.0004295200000000, -0.0004686100000000, -0.0028075600000000 ] - [ -0.0018874200000000, -0.0008099000000000, -0.0068898000000000 ] - [ 0.0011921800000000, 0.0002714500000000, 0.0003458400000000 ] - [ -0.0019394700000000, -0.0003981600000000, 0.0014931900000000 ] - [ -0.0013257600000000, -0.0011015200000000, 0.0000200300000000 ] - [ -0.0011967300000000, -0.0011715400000000, 0.0007365500000000 ] - [ 0.0002263700000000, 0.0008697800000000, 0.0007766000000000 ] - [ 0.0000804900000000, 0.0008341400000000, 0.0009213900000000 ] - [ 0.0014872400000000, -0.0013406500000000, 0.0007275200000000 ] - [ 0.0011197100000000, -0.0013030400000000, 0.0009359400000000 ] - [ 0.0012500400000000, 0.0004778000000000, 0.0024964500000000 ] - [ 0.0015133300000000, 0.0009035500000000, 0.0013499500000000 ] - [ -0.0019998100000000, 0.0012610400000000, -0.0019236600000000 ] - [ -0.0012886700000000, 0.0021646900000000, -0.0024695100000000 ] - [ -0.0005230200000000, -0.0013531600000000, 0.0001664000000000 ] - [ 0.0003298300000000, -0.0017176900000000, 0.0001028900000000 ] - [ 0.0000714000000000, -0.0030043700000000, -0.0006608600000000 ] - [ 0.0000389100000000, -0.0010648200000000, -0.0002158800000000 ] - [ 0.0000268800000000, 0.0006284900000000, -0.0008051200000000 ] - [ -0.0001616400000000, 0.0008857400000000, -0.0001726400000000 ] - [ -0.0013120600000000, -0.0010723700000000, -0.0002813100000000 ] - [ -0.0012372600000000, -0.0011434400000000, -0.0007423400000000 ] - [ -0.0012678500000000, -0.0030325500000000, 0.0002789300000000 ] - [ -0.0004413000000000, -0.0003681500000000, -0.0005561200000000 ] - [ 0.0008259000000000, -0.0001466100000000, 0.0014559600000000 ] - [ -0.0000340800000000, -0.0000698700000000, 0.0015567700000000 ] - [ 0.0136090700000000, 0.0476465500000000, -0.0533220100000000 ] - [ 0.0005437800000000, 0.0005098900000000, -0.0008457300000000 ] - [ -0.0039846400000000, 0.0005911800000000, 0.0013069800000000 ] - [ 0.0024700400000000, -0.0029365900000000, 0.0005391200000000 ] - [ 0.0000638000000000, 0.0013163000000000, -0.0002287700000000 ] - [ -0.0010128800000000, 0.0025825100000000, 0.0018197900000000 ] - [ 0.0003832700000000, 0.0003235900000000, 0.0032255800000000 ] - [ 0.0000850800000000, -0.0000064200000000, 0.0018062600000000 ] - [ 0.0000531000000000, -0.0003760100000000, -0.0005254800000000 ] - [ 0.0009092700000000, -0.0008097900000000, -0.0011550100000000 ] - [ -0.0001159700000000, 0.0006368500000000, -0.0013749700000000 ] - [ -0.0004549100000000, -0.0000730300000000, -0.0008116300000000 ]- atom: 17 displacement: [ 0.0099999550105236, 0.0000000000000000, -0.0000299964582062 ] forces: - [ -0.0006077700000000, -0.0013106500000000, 0.0002297800000000 ] - [ 0.0011954300000000, -0.0010329100000000, -0.0007692800000000 ] - [ 0.0022616200000000, 0.0006844100000000, -0.0011838400000000 ] - [ -0.0029702300000000, 0.0013840500000000, 0.0022464300000000 ] - [ 0.0021691400000000, -0.0023588700000000, 0.0104838500000000 ] - [ 0.0012483700000000, 0.0040081200000000, -0.0012358900000000 ] - [ 0.0005298700000000, -0.0030409200000000, 0.0001074400000000 ] - [ -0.0007152300000000, -0.0031898600000000, -0.0001235900000000 ] - [ -0.0006688400000000, 0.0009433900000000, -0.0002154200000000 ] - [ 0.0000350800000000, 0.0008616000000000, -0.0001024500000000 ] - [ 0.0010712300000000, 0.0021821400000000, 0.0006935400000000 ] - [ 0.0008546500000000, -0.0046698700000000, -0.0018428900000000 ] - [ -0.0001096600000000, -0.0012591000000000, 0.0000012400000000 ] - [ 0.0008172500000000, -0.0007020800000000, 0.0006003700000000 ] - [ 0.0032918800000000, -0.0007455800000000, -0.0044795800000000 ] - [ 0.0033949500000000, -0.0009018500000000, 0.0032654900000000 ] - [ -0.0497857300000000, 0.0158103200000000, -0.0275820800000000 ] - [ 0.0039614200000000, -0.0016047500000000, 0.0004649300000000 ] - [ 0.0005192000000000, 0.0020816900000000, 0.0011520800000000 ] - [ 0.0005169600000000, 0.0017012600000000, 0.0010868800000000 ] - [ -0.0016015300000000, 0.0027167800000000, -0.0012545100000000 ] - [ 0.0000818200000000, 0.0015680300000000, -0.0009284400000000 ] - [ 0.0000335200000000, -0.0015526000000000, -0.0006184500000000 ] - [ -0.0006279800000000, -0.0018170200000000, -0.0009218300000000 ] - [ 0.0026181800000000, -0.0012401900000000, -0.0009219300000000 ] - [ -0.0119540200000000, 0.0050088700000000, -0.0032843400000000 ] - [ -0.0000389900000000, 0.0011079900000000, -0.0001199900000000 ] - [ 0.0002476500000000, 0.0009859400000000, 0.0001982000000000 ] - [ 0.0006076600000000, 0.0032577400000000, 0.0003640100000000 ] - [ -0.0012972600000000, 0.0027145400000000, -0.0006736500000000 ] - [ -0.0012583200000000, -0.0035553900000000, -0.0011162100000000 ] - [ 0.0017781700000000, -0.0030666000000000, 0.0020027800000000 ] - [ -0.0002260800000000, 0.0000206900000000, 0.0004229200000000 ] - [ -0.0000119200000000, 0.0003248400000000, -0.0002680600000000 ] - [ -0.0001155300000000, -0.0047703900000000, 0.0010772400000000 ] - [ 0.0010242700000000, 0.0006319700000000, -0.0001393100000000 ] - [ 0.0005173200000000, -0.0008340700000000, 0.0001372800000000 ] - [ 0.0001462600000000, -0.0005592600000000, 0.0002782900000000 ] - [ -0.0010244600000000, -0.0009870700000000, -0.0002515100000000 ] - [ 0.0002333800000000, -0.0008210000000000, -0.0001362400000000 ] - [ 0.0006993200000000, -0.0022173000000000, 0.0010822500000000 ] - [ 0.0006963100000000, -0.0020458300000000, 0.0015478800000000 ] - [ 0.0001211000000000, 0.0020490000000000, 0.0013843000000000 ] - [ 0.0009171700000000, 0.0020447000000000, 0.0013992500000000 ] - [ 0.0012262000000000, 0.0009529400000000, -0.0017595100000000 ] - [ 0.0041488900000000, 0.0066870700000000, 0.0030588500000000 ] - [ -0.0006657700000000, -0.0020517700000000, -0.0011582600000000 ] - [ -0.0004276300000000, -0.0019651000000000, -0.0011021200000000 ] - [ 0.0066647100000000, 0.0017542100000000, -0.0013115800000000 ] - [ -0.0016128500000000, 0.0009106800000000, -0.0000393400000000 ] - [ 0.0014795600000000, -0.0012007300000000, 0.0010633100000000 ] - [ 0.0011096300000000, -0.0010238200000000, 0.0009385400000000 ] - [ -0.0082027400000000, 0.0002170600000000, 0.0003081700000000 ] - [ 0.0036038400000000, 0.0015843800000000, 0.0015291600000000 ] - [ -0.0006688700000000, 0.0011577800000000, -0.0013309400000000 ] - [ -0.0017384200000000, 0.0010248200000000, -0.0010842100000000 ] - [ 0.0061116000000000, -0.0003995300000000, 0.0005841700000000 ] - [ -0.0014192400000000, -0.0005050100000000, 0.0000673900000000 ] - [ -0.0001031900000000, -0.0012128300000000, -0.0002049700000000 ] - [ 0.0002232700000000, -0.0008204100000000, 0.0006533200000000 ] - [ -0.0002744300000000, 0.0006477600000000, 0.0004418200000000 ] - [ 0.0001168800000000, 0.0011234200000000, -0.0008877700000000 ] - [ -0.0017997100000000, -0.0022555800000000, -0.0007818100000000 ] - [ -0.0018257500000000, 0.0006990300000000, -0.0019113900000000 ] - [ -0.0000548300000000, 0.0013178600000000, 0.0004078500000000 ] - [ 0.0003784600000000, -0.0001259400000000, -0.0003897900000000 ] - [ 0.0012530700000000, -0.0010366700000000, 0.0008703200000000 ] - [ 0.0013563500000000, -0.0012096200000000, 0.0006343600000000 ] - [ 0.0019314700000000, 0.0022296700000000, 0.0012547800000000 ] - [ 0.0007868500000000, 0.0010895100000000, 0.0010553900000000 ] - [ -0.0013724300000000, 0.0013806500000000, -0.0011258500000000 ] - [ -0.0012457200000000, 0.0011515900000000, -0.0009643900000000 ] - [ -0.0013057900000000, -0.0000909500000000, -0.0005695600000000 ] - [ -0.0000765500000000, -0.0018409200000000, 0.0012779100000000 ] - [ 0.0007683600000000, -0.0003538100000000, -0.0009003600000000 ] - [ -0.0002709800000000, -0.0007569600000000, 0.0000178000000000 ] - [ 0.0001807500000000, 0.0008206000000000, -0.0000362400000000 ] - [ -0.0005075400000000, 0.0007180500000000, -0.0002221000000000 ] - [ 0.0046169000000000, -0.0011072300000000, 0.0002150800000000 ] - [ -0.0028113600000000, -0.0012071000000000, -0.0009301200000000 ] - [ 0.0015358400000000, 0.0000562000000000, -0.0009957100000000 ] - [ -0.0022727100000000, 0.0000605400000000, -0.0009355400000000 ] - [ -0.0010598900000000, 0.0026087500000000, 0.0028399100000000 ] - [ -0.0009109200000000, -0.0011835400000000, -0.0052881600000000 ] - [ 0.0008848400000000, -0.0000517500000000, 0.0008254800000000 ] - [ -0.0002827000000000, 0.0000972400000000, 0.0007913700000000 ] - [ -0.0002820000000000, -0.0003887600000000, -0.0011463500000000 ] - [ -0.0006330000000000, 0.0017559600000000, 0.0000784300000000 ] - [ -0.0005631300000000, -0.0000516600000000, -0.0006686500000000 ] - [ -0.0002407000000000, -0.0001893400000000, -0.0006739500000000 ] - [ 0.0006399400000000, -0.0002721900000000, 0.0008719100000000 ] - [ -0.0000105600000000, -0.0000158800000000, 0.0003994900000000 ] - [ -0.0027068900000000, 0.0012243400000000, 0.0001364100000000 ] - [ -0.0004435400000000, 0.0009585600000000, 0.0007574700000000 ] - [ 0.0406727700000000, -0.0182758400000000, 0.0234104100000000 ] - [ -0.0024759900000000, -0.0004406300000000, -0.0001273600000000 ]- atom: 17 displacement: [ -0.0099999550105236, 0.0000000000000000, 0.0000299964582062 ] forces: - [ 0.0006126800000000, -0.0007193200000000, -0.0002252400000000 ] - [ -0.0011894500000000, -0.0009986400000000, 0.0007635600000000 ] - [ -0.0022617900000000, 0.0013498100000000, 0.0011881100000000 ] - [ 0.0029492200000000, 0.0006482200000000, -0.0022405300000000 ] - [ -0.0020671800000000, 0.0089790400000000, -0.0105169200000000 ] - [ -0.0012441100000000, 0.0025322900000000, 0.0011977000000000 ] - [ -0.0005259600000000, -0.0034937500000000, -0.0001037300000000 ] - [ 0.0007062400000000, -0.0033411300000000, 0.0001200700000000 ] - [ 0.0000224900000000, 0.0005377900000000, -0.0000767200000000 ] - [ -0.0006742200000000, 0.0006098200000000, -0.0001894600000000 ] - [ -0.0004229700000000, -0.0007290400000000, -0.0004131100000000 ] - [ -0.0002265000000000, 0.0061003800000000, 0.0021214000000000 ] - [ 0.0007548500000000, -0.0002212600000000, 0.0002864400000000 ] - [ -0.0001738100000000, -0.0007725400000000, -0.0003051100000000 ] - [ -0.0039594100000000, -0.0007389800000000, 0.0042362000000000 ] - [ -0.0040125600000000, -0.0005678900000000, -0.0035125600000000 ] - [ 0.0496907900000000, -0.0192644900000000, 0.0294331200000000 ] - [ -0.0029161000000000, -0.0021861300000000, 0.0017124700000000 ] - [ 0.0005241200000000, 0.0017246300000000, 0.0010422700000000 ] - [ 0.0005221400000000, 0.0020991700000000, 0.0010977300000000 ] - [ 0.0005665400000000, 0.0010953800000000, -0.0009386000000000 ] - [ -0.0011214500000000, 0.0022320400000000, -0.0012605000000000 ] - [ -0.0010725600000000, -0.0022467700000000, -0.0015585600000000 ] - [ -0.0004167300000000, -0.0019848000000000, -0.0012613600000000 ] - [ -0.0026024200000000, -0.0007895900000000, 0.0009085700000000 ] - [ 0.0118792000000000, -0.0070408900000000, 0.0032811300000000 ] - [ 0.0000465600000000, 0.0009228100000000, 0.0001163600000000 ] - [ -0.0002529300000000, 0.0010445500000000, -0.0001935600000000 ] - [ -0.0006026800000000, 0.0032692300000000, -0.0003629000000000 ] - [ 0.0012857600000000, 0.0038103600000000, 0.0006699700000000 ] - [ 0.0012685200000000, -0.0029727400000000, 0.0011196000000000 ] - [ -0.0017759300000000, -0.0034649800000000, -0.0019922600000000 ] - [ -0.0004130400000000, 0.0014483700000000, -0.0007067900000000 ] - [ -0.0006379600000000, 0.0011432800000000, -0.0000202700000000 ] - [ 0.0008120200000000, 0.0061132000000000, -0.0008961800000000 ] - [ -0.0003796100000000, 0.0008461500000000, 0.0004273600000000 ] - [ 0.0001275700000000, -0.0006396100000000, 0.0001561700000000 ] - [ 0.0004957800000000, -0.0009073600000000, 0.0000112200000000 ] - [ 0.0003735100000000, -0.0004988500000000, -0.0000437800000000 ] - [ -0.0008744700000000, -0.0006493800000000, -0.0001547100000000 ] - [ 0.0003489000000000, -0.0015920200000000, 0.0011010500000000 ] - [ 0.0003430600000000, -0.0017631200000000, 0.0006449000000000 ] - [ 0.0009192300000000, 0.0017566900000000, 0.0008075600000000 ] - [ 0.0001268500000000, 0.0017656600000000, 0.0007986200000000 ] - [ -0.0022756500000000, 0.0028732600000000, -0.0004352500000000 ] - [ -0.0051732000000000, -0.0028277600000000, -0.0052230800000000 ] - [ -0.0003769400000000, -0.0017532700000000, -0.0010258800000000 ] - [ -0.0006136300000000, -0.0018383500000000, -0.0010826500000000 ] - [ -0.0063874400000000, -0.0000725600000000, 0.0014169700000000 ] - [ 0.0018810000000000, 0.0007430900000000, 0.0001927900000000 ] - [ 0.0011418900000000, -0.0010403100000000, 0.0009662200000000 ] - [ 0.0015115200000000, -0.0012153800000000, 0.0010890500000000 ] - [ 0.0108621600000000, 0.0020355300000000, 0.0017321000000000 ] - [ -0.0003232100000000, 0.0006021200000000, 0.0003889000000000 ] - [ -0.0019489600000000, 0.0010834200000000, -0.0007036100000000 ] - [ -0.0008851200000000, 0.0012166800000000, -0.0009440900000000 ] - [ -0.0063644000000000, -0.0012663200000000, -0.0007317500000000 ] - [ 0.0011356600000000, -0.0011352300000000, -0.0002191600000000 ] - [ 0.0003690700000000, -0.0004435800000000, 0.0003570100000000 ] - [ 0.0000526000000000, -0.0008292400000000, -0.0004910900000000 ] - [ -0.0000020800000000, 0.0010032100000000, -0.0006050200000000 ] - [ -0.0003852200000000, 0.0005286400000000, 0.0007254700000000 ] - [ -0.0008239500000000, 0.0000255600000000, -0.0012500700000000 ] - [ -0.0007934900000000, -0.0029236600000000, -0.0001253000000000 ] - [ 0.0003212600000000, 0.0003301300000000, -0.0002494600000000 ] - [ -0.0000992200000000, 0.0017726500000000, 0.0005456000000000 ] - [ 0.0013650100000000, -0.0012042100000000, 0.0011538900000000 ] - [ 0.0012675200000000, -0.0010326200000000, 0.0013918200000000 ] - [ 0.0006941100000000, 0.0000309400000000, 0.0007788300000000 ] - [ 0.0018319000000000, 0.0011502700000000, 0.0009751800000000 ] - [ -0.0012513500000000, 0.0008622000000000, -0.0009056900000000 ] - [ -0.0013730500000000, 0.0010901800000000, -0.0010647700000000 ] - [ 0.0010073600000000, -0.0015657500000000, 0.0004175100000000 ] - [ -0.0001845000000000, 0.0001820900000000, -0.0014261500000000 ] - [ -0.0004912400000000, -0.0012888700000000, 0.0010375600000000 ] - [ 0.0005425700000000, -0.0008962200000000, 0.0001396300000000 ] - [ -0.0004534500000000, 0.0008290800000000, -0.0001205600000000 ] - [ 0.0002340100000000, 0.0009308200000000, 0.0000635200000000 ] - [ -0.0072352000000000, -0.0011297500000000, -0.0022257100000000 ] - [ 0.0001878200000000, -0.0010375800000000, -0.0010992800000000 ] - [ -0.0023615100000000, -0.0001996900000000, -0.0003228500000000 ] - [ 0.0014449000000000, -0.0002109000000000, -0.0003867900000000 ] - [ 0.0018978800000000, -0.0027766000000000, -0.0015459900000000 ] - [ 0.0017343100000000, 0.0010093200000000, 0.0065568900000000 ] - [ -0.0000542300000000, 0.0001995100000000, 0.0004901400000000 ] - [ 0.0011045500000000, 0.0000529600000000, 0.0005230400000000 ] - [ -0.0005512100000000, 0.0005437200000000, -0.0001655400000000 ] - [ -0.0001925200000000, -0.0015938800000000, -0.0013867900000000 ] - [ -0.0002678700000000, -0.0000979400000000, -0.0006479800000000 ] - [ -0.0005800200000000, 0.0000383400000000, -0.0006382400000000 ] - [ 0.0001865300000000, 0.0001233100000000, 0.0004499900000000 ] - [ 0.0008370200000000, -0.0001334900000000, 0.0009120900000000 ] - [ 0.0035124700000000, -0.0010605900000000, 0.0011619700000000 ] - [ 0.0013100300000000, -0.0008200500000000, 0.0005470300000000 ] - [ -0.0411734400000000, 0.0181190000000000, -0.0240951900000000 ] - [ 0.0016367500000000, 0.0005721600000000, -0.0011640200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0019463300000000, 0.0012824300000000, 0.0013033300000000 ] - [ -0.0012786500000000, -0.0007715800000000, 0.0009659000000000 ] - [ 0.0004703200000000, 0.0007182500000000, -0.0004843600000000 ] - [ -0.0002802400000000, 0.0000260000000000, 0.0006262100000000 ] - [ -0.0137888700000000, -0.0114101200000000, -0.0035072900000000 ] - [ 0.0014401000000000, 0.0020254300000000, 0.0015944900000000 ] - [ 0.0001742900000000, -0.0032188700000000, -0.0001472800000000 ] - [ -0.0014518400000000, -0.0026638200000000, -0.0011629000000000 ] - [ -0.0004754800000000, 0.0004882300000000, 0.0017822900000000 ] - [ -0.0005840700000000, 0.0000171500000000, 0.0000570700000000 ] - [ 0.0013487200000000, 0.0010774400000000, 0.0009785800000000 ] - [ -0.0055695100000000, 0.0055748000000000, 0.0022822200000000 ] - [ 0.0004872300000000, -0.0026697500000000, -0.0016967100000000 ] - [ 0.0002737200000000, -0.0010561000000000, -0.0002791100000000 ] - [ 0.0036901600000000, -0.0039475300000000, -0.0023945700000000 ] - [ -0.0019423300000000, -0.0037852300000000, -0.0021129700000000 ] - [ 0.0187338900000000, -0.1263316000000000, 0.1050848200000000 ] - [ 0.0008136800000000, -0.0028894200000000, 0.0021177800000000 ] - [ 0.0007176600000000, 0.0015763200000000, 0.0006121500000000 ] - [ 0.0003419900000000, 0.0015738900000000, 0.0007955000000000 ] - [ 0.0002693500000000, 0.0102833700000000, -0.0065836500000000 ] - [ -0.0008530500000000, 0.0020532300000000, -0.0012885100000000 ] - [ -0.0008722600000000, -0.0029307400000000, -0.0028304700000000 ] - [ -0.0006090600000000, -0.0037877500000000, -0.0028558900000000 ] - [ -0.0015987400000000, -0.0009837400000000, 0.0009297500000000 ] - [ 0.0190203600000000, -0.0048413800000000, -0.0082978500000000 ] - [ 0.0013556300000000, 0.0011970200000000, -0.0007282400000000 ] - [ -0.0002661800000000, 0.0011312200000000, 0.0000120900000000 ] - [ 0.0002992000000000, 0.0039184900000000, 0.0003204300000000 ] - [ 0.0009974500000000, 0.0048778000000000, 0.0006052300000000 ] - [ -0.0010553700000000, -0.0038311700000000, 0.0004892700000000 ] - [ 0.0002099500000000, -0.0034653200000000, 0.0002225000000000 ] - [ -0.0007274700000000, 0.0021543200000000, -0.0012948000000000 ] - [ 0.0002430200000000, 0.0027429000000000, -0.0005976000000000 ] - [ -0.0034042200000000, 0.0178125100000000, -0.0020762700000000 ] - [ 0.0005049000000000, 0.0010985300000000, 0.0002888400000000 ] - [ 0.0004341500000000, -0.0000281100000000, -0.0000705900000000 ] - [ 0.0002891700000000, 0.0000333200000000, -0.0000681600000000 ] - [ -0.0002202600000000, 0.0050717400000000, 0.0013525800000000 ] - [ -0.0004075400000000, -0.0001174600000000, -0.0000143800000000 ] - [ 0.0003774000000000, -0.0002999300000000, 0.0010594600000000 ] - [ 0.0002066500000000, -0.0003015400000000, -0.0001437600000000 ] - [ 0.0003709100000000, 0.0015371200000000, -0.0003214100000000 ] - [ 0.0003790200000000, 0.0019596500000000, 0.0005383800000000 ] - [ -0.0014726200000000, 0.0010560200000000, 0.0011594900000000 ] - [ 0.0042493800000000, 0.0019837700000000, 0.0024708500000000 ] - [ -0.0003708000000000, -0.0006250700000000, -0.0007538000000000 ] - [ -0.0004570500000000, -0.0014402200000000, -0.0009633300000000 ] - [ -0.0000290000000000, 0.0076967500000000, 0.0003292200000000 ] - [ 0.0000935000000000, 0.0011076600000000, 0.0001128300000000 ] - [ 0.0011726400000000, -0.0010147500000000, 0.0013559300000000 ] - [ 0.0013460100000000, -0.0008815000000000, 0.0011484800000000 ] - [ -0.0013909100000000, 0.0038425400000000, -0.0011480700000000 ] - [ 0.0032668000000000, 0.0083535900000000, -0.0010364400000000 ] - [ -0.0011377000000000, 0.0025017200000000, 0.0001143400000000 ] - [ -0.0013220800000000, 0.0015782700000000, -0.0007191000000000 ] - [ -0.0004297100000000, 0.0064948100000000, -0.0006669100000000 ] - [ 0.0002366300000000, -0.0002661800000000, -0.0003322900000000 ] - [ 0.0001746800000000, 0.0006449200000000, 0.0002650900000000 ] - [ 0.0004473900000000, 0.0002332800000000, -0.0006010000000000 ] - [ -0.0004695600000000, 0.0012671600000000, 0.0006743000000000 ] - [ 0.0001645300000000, 0.0015683500000000, 0.0007269400000000 ] - [ -0.0029295500000000, -0.0019096700000000, -0.0007039500000000 ] - [ 0.0005815100000000, -0.0023189900000000, 0.0002084300000000 ] - [ 0.0003739700000000, 0.0001079700000000, -0.0003406300000000 ] - [ -0.0000587200000000, -0.0001964100000000, -0.0001758100000000 ] - [ 0.0013609600000000, -0.0014390100000000, 0.0016795600000000 ] - [ 0.0013718400000000, -0.0015843800000000, 0.0015631900000000 ] - [ 0.0009867100000000, -0.0038577000000000, -0.0000266800000000 ] - [ 0.0015069600000000, 0.0005176900000000, 0.0009312000000000 ] - [ -0.0013414600000000, 0.0002685500000000, -0.0008881400000000 ] - [ -0.0012642100000000, 0.0004438100000000, -0.0009147200000000 ] - [ 0.0025229100000000, -0.0018308400000000, -0.0003772500000000 ] - [ -0.0019397800000000, -0.0026568800000000, -0.0002603500000000 ] - [ -0.0002012600000000, -0.0028913100000000, 0.0029704100000000 ] - [ 0.0001215500000000, -0.0013900500000000, 0.0002250100000000 ] - [ -0.0001734200000000, 0.0001377100000000, 0.0001378200000000 ] - [ -0.0001342800000000, 0.0004673400000000, 0.0000751500000000 ] - [ -0.0024267400000000, 0.0001952600000000, -0.0066133200000000 ] - [ -0.0014754100000000, -0.0012188200000000, -0.0011952300000000 ] - [ 0.0001614700000000, 0.0017419900000000, -0.0006832400000000 ] - [ -0.0004822500000000, 0.0002091700000000, -0.0000759500000000 ] - [ 0.0003660200000000, 0.0033647200000000, 0.0002274600000000 ] - [ -0.0004439900000000, 0.0037620200000000, -0.0007241900000000 ] - [ 0.0007021200000000, -0.0016630700000000, -0.0007372400000000 ] - [ 0.0007804200000000, 0.0002695300000000, 0.0000238200000000 ] - [ -0.0013277200000000, -0.0008716100000000, -0.0002305700000000 ] - [ 0.0001030400000000, -0.0032274000000000, -0.0012826500000000 ] - [ -0.0010463900000000, -0.0002121700000000, -0.0001321600000000 ] - [ 0.0001910400000000, -0.0007265800000000, -0.0001134600000000 ] - [ 0.0012658800000000, -0.0036969600000000, 0.0034535600000000 ] - [ 0.0005087200000000, -0.0005104900000000, 0.0007482100000000 ] - [ 0.0039598800000000, -0.0031355900000000, 0.0034407800000000 ] - [ -0.0045089900000000, 0.0002526000000000, 0.0038832900000000 ] - [ -0.0208441100000000, 0.0983120000000000, -0.0892185700000000 ] - [ -0.0003489400000000, 0.0002864500000000, -0.0020724200000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019748300000000, -0.0033352600000000, -0.0013171900000000 ] - [ 0.0012855200000000, -0.0012611100000000, -0.0009700800000000 ] - [ -0.0004673900000000, 0.0013099500000000, 0.0004810700000000 ] - [ 0.0002932300000000, 0.0020021900000000, -0.0006231100000000 ] - [ 0.0137494900000000, 0.0178578300000000, 0.0035972600000000 ] - [ -0.0014444600000000, 0.0045036300000000, -0.0015930100000000 ] - [ -0.0001771600000000, -0.0033094500000000, 0.0001455800000000 ] - [ 0.0014637000000000, -0.0038606500000000, 0.0011713700000000 ] - [ -0.0001607900000000, 0.0009929900000000, -0.0021000000000000 ] - [ -0.0000594700000000, 0.0014606900000000, -0.0003493600000000 ] - [ -0.0007177700000000, 0.0004003700000000, -0.0006884000000000 ] - [ 0.0062608800000000, -0.0040935600000000, -0.0019975400000000 ] - [ 0.0001534400000000, 0.0012028500000000, 0.0019915500000000 ] - [ 0.0003696200000000, -0.0004122800000000, 0.0005672000000000 ] - [ -0.0043189700000000, 0.0024871600000000, 0.0020921200000000 ] - [ 0.0012923500000000, 0.0023212200000000, 0.0018130400000000 ] - [ -0.0169631800000000, 0.1217125200000000, -0.0998097800000000 ] - [ 0.0002256400000000, -0.0009130200000000, 0.0000654900000000 ] - [ 0.0003224000000000, 0.0022330500000000, 0.0015783200000000 ] - [ 0.0007008500000000, 0.0022310700000000, 0.0013899800000000 ] - [ -0.0013187600000000, -0.0065166200000000, 0.0044323400000000 ] - [ -0.0001876800000000, 0.0017555700000000, -0.0009010000000000 ] - [ -0.0001683400000000, -0.0008671400000000, 0.0006486300000000 ] - [ -0.0004304500000000, -0.0000124200000000, 0.0006744800000000 ] - [ 0.0016009900000000, -0.0010477300000000, -0.0009317500000000 ] - [ -0.0190054100000000, 0.0027950800000000, 0.0083460100000000 ] - [ -0.0013699100000000, 0.0008319700000000, 0.0007356600000000 ] - [ 0.0002683100000000, 0.0009000000000000, -0.0000124100000000 ] - [ -0.0003049800000000, 0.0026068500000000, -0.0003236300000000 ] - [ -0.0009913000000000, 0.0016444500000000, -0.0006083100000000 ] - [ 0.0010469400000000, -0.0027084600000000, -0.0004891300000000 ] - [ -0.0002127000000000, -0.0030705300000000, -0.0002269300000000 ] - [ 0.0000801200000000, -0.0006930200000000, 0.0010046600000000 ] - [ -0.0008930600000000, -0.0012889300000000, 0.0003129900000000 ] - [ 0.0040253700000000, -0.0162901200000000, 0.0022005400000000 ] - [ 0.0001385900000000, 0.0003651900000000, -0.0000002900000000 ] - [ 0.0002057000000000, -0.0014521500000000, 0.0003619300000000 ] - [ 0.0003572500000000, -0.0015070600000000, 0.0003592400000000 ] - [ -0.0004128700000000, -0.0065381900000000, -0.0016401900000000 ] - [ -0.0002356300000000, -0.0013604800000000, -0.0002770300000000 ] - [ 0.0006607800000000, -0.0035106200000000, 0.0011272800000000 ] - [ 0.0008395200000000, -0.0035120900000000, 0.0023394800000000 ] - [ 0.0006718600000000, 0.0022632200000000, 0.0025101700000000 ] - [ 0.0006615500000000, 0.0018452100000000, 0.0016546400000000 ] - [ 0.0004332700000000, 0.0027432000000000, -0.0033582900000000 ] - [ -0.0052869800000000, 0.0018067900000000, -0.0046708100000000 ] - [ -0.0006718600000000, -0.0031857300000000, -0.0014384300000000 ] - [ -0.0005847000000000, -0.0023671000000000, -0.0012231200000000 ] - [ 0.0002803700000000, -0.0061198900000000, 0.0000107600000000 ] - [ 0.0001798700000000, 0.0005370100000000, 0.0000449600000000 ] - [ 0.0014492900000000, -0.0012297300000000, 0.0006742600000000 ] - [ 0.0012751200000000, -0.0013631000000000, 0.0008811100000000 ] - [ 0.0039676000000000, -0.0016223500000000, 0.0031750100000000 ] - [ -0.0006200700000000, -0.0061323400000000, 0.0030708200000000 ] - [ -0.0014815600000000, -0.0002702400000000, -0.0021448900000000 ] - [ -0.0012984700000000, 0.0006590700000000, -0.0013107300000000 ] - [ 0.0000887000000000, -0.0087882200000000, 0.0001580100000000 ] - [ -0.0005080800000000, -0.0013941900000000, 0.0001736200000000 ] - [ 0.0001022800000000, -0.0023055400000000, -0.0001035600000000 ] - [ -0.0001803700000000, -0.0018916700000000, 0.0007598400000000 ] - [ 0.0001990000000000, 0.0003793000000000, -0.0008288900000000 ] - [ -0.0004417800000000, 0.0000775600000000, -0.0008833600000000 ] - [ 0.0003214600000000, -0.0003339700000000, -0.0013328100000000 ] - [ -0.0032180800000000, 0.0000780200000000, -0.0022459100000000 ] - [ -0.0000966100000000, 0.0015479600000000, 0.0004982100000000 ] - [ 0.0003242800000000, 0.0018531200000000, 0.0003310200000000 ] - [ 0.0012610900000000, -0.0007990100000000, 0.0003484400000000 ] - [ 0.0012472400000000, -0.0006550700000000, 0.0004619900000000 ] - [ 0.0016353100000000, 0.0061103100000000, 0.0020593100000000 ] - [ 0.0011140400000000, 0.0017286400000000, 0.0010975800000000 ] - [ -0.0012764900000000, 0.0019764700000000, -0.0011375600000000 ] - [ -0.0013589600000000, 0.0018039500000000, -0.0011146200000000 ] - [ -0.0027957200000000, 0.0001905600000000, 0.0002147700000000 ] - [ 0.0016660100000000, 0.0010179800000000, 0.0001056600000000 ] - [ 0.0004686500000000, 0.0012475800000000, -0.0028116500000000 ] - [ 0.0001548600000000, -0.0002548000000000, -0.0000696900000000 ] - [ -0.0000997000000000, 0.0015179500000000, -0.0002971300000000 ] - [ -0.0001380700000000, 0.0011871600000000, -0.0002313100000000 ] - [ -0.0002368100000000, -0.0021376800000000, 0.0047173200000000 ] - [ -0.0011449800000000, -0.0010179500000000, -0.0008321400000000 ] - [ -0.0009896400000000, -0.0018938700000000, -0.0006309100000000 ] - [ -0.0003441000000000, -0.0003599000000000, -0.0012369300000000 ] - [ 0.0004576100000000, -0.0034998100000000, 0.0011002600000000 ] - [ 0.0012702000000000, -0.0039072600000000, 0.0020550400000000 ] - [ 0.0001180100000000, 0.0018352300000000, 0.0020794300000000 ] - [ 0.0000448600000000, -0.0001237800000000, 0.0012937600000000 ] - [ 0.0005191800000000, 0.0010235900000000, -0.0010876400000000 ] - [ -0.0009411200000000, 0.0033872000000000, -0.0000320400000000 ] - [ 0.0002284900000000, 0.0000638300000000, -0.0011858800000000 ] - [ -0.0010227600000000, 0.0005810900000000, -0.0012019000000000 ] - [ -0.0004436300000000, 0.0035580500000000, -0.0021572800000000 ] - [ 0.0003170900000000, 0.0003631700000000, 0.0005672700000000 ] - [ -0.0031443800000000, 0.0032875900000000, -0.0021301500000000 ] - [ 0.0053575000000000, -0.0000955900000000, -0.0025838900000000 ] - [ 0.0194609600000000, -0.0968452800000000, 0.0849042600000000 ] - [ -0.0004764000000000, -0.0001304500000000, 0.0007568800000000 ]- atom: 17 displacement: [ -0.0003964523333656, 0.0000000000000000, 0.0099921381869632 ] forces: - [ 0.0005863100000000, -0.0011005200000000, 0.0002065700000000 ] - [ 0.0000470800000000, -0.0010873600000000, -0.0001843600000000 ] - [ -0.0015761000000000, 0.0014585800000000, 0.0012928500000000 ] - [ 0.0005573300000000, 0.0026232000000000, 0.0043938800000000 ] - [ 0.0163245400000000, 0.0093734900000000, 0.0137747600000000 ] - [ -0.0027698100000000, 0.0041026600000000, -0.0018757400000000 ] - [ -0.0001883000000000, -0.0037375600000000, 0.0002882000000000 ] - [ 0.0019537900000000, -0.0052392800000000, 0.0014962600000000 ] - [ -0.0004804900000000, 0.0018049100000000, 0.0005334600000000 ] - [ 0.0000476000000000, 0.0011577100000000, 0.0000789900000000 ] - [ 0.0004179800000000, 0.0003386200000000, -0.0011423200000000 ] - [ 0.0001020700000000, 0.0006047400000000, -0.0015478900000000 ] - [ -0.0001100700000000, 0.0000195700000000, 0.0037952800000000 ] - [ 0.0004347900000000, -0.0011967900000000, 0.0012326900000000 ] - [ -0.0084638400000000, 0.0007499300000000, 0.0028424700000000 ] - [ 0.0031278400000000, -0.0005038700000000, 0.0003777400000000 ] - [ -0.0258187900000000, 0.0974818800000000, -0.2047562400000000 ] - [ -0.0002475100000000, -0.0008955300000000, -0.0012921000000000 ] - [ 0.0005176100000000, 0.0021960800000000, 0.0025751700000000 ] - [ 0.0005785900000000, 0.0023989200000000, 0.0025786900000000 ] - [ -0.0006403200000000, -0.0036340000000000, -0.0034508200000000 ] - [ -0.0003800300000000, 0.0017277000000000, -0.0018967700000000 ] - [ -0.0000616100000000, -0.0001817300000000, 0.0023498800000000 ] - [ -0.0003332700000000, -0.0001449600000000, 0.0021743700000000 ] - [ 0.0026566200000000, -0.0010164800000000, -0.0019330300000000 ] - [ -0.0213328800000000, -0.0028247100000000, 0.0146564400000000 ] - [ -0.0017302600000000, 0.0006224500000000, 0.0011142300000000 ] - [ 0.0004148700000000, 0.0009790900000000, -0.0000029400000000 ] - [ 0.0002706900000000, 0.0028619000000000, -0.0000277400000000 ] - [ -0.0007969100000000, 0.0022714300000000, -0.0000442300000000 ] - [ -0.0002095900000000, -0.0027797200000000, 0.0016337700000000 ] - [ 0.0012302300000000, -0.0031951600000000, 0.0014953700000000 ] - [ 0.0000303100000000, -0.0011771800000000, 0.0016237400000000 ] - [ -0.0016553700000000, -0.0021725300000000, 0.0011576000000000 ] - [ 0.0067033700000000, -0.0272491800000000, -0.0212480600000000 ] - [ 0.0002978700000000, 0.0002242100000000, -0.0009262400000000 ] - [ 0.0002328300000000, -0.0011299200000000, 0.0008556800000000 ] - [ 0.0004418600000000, -0.0011053600000000, 0.0009722900000000 ] - [ 0.0001530400000000, 0.0017531300000000, -0.0011074100000000 ] - [ -0.0003379100000000, -0.0005653900000000, -0.0004175100000000 ] - [ 0.0009563200000000, -0.0031296700000000, -0.0001122000000000 ] - [ 0.0004988900000000, -0.0019320900000000, -0.0001299500000000 ] - [ 0.0008343700000000, 0.0033188200000000, 0.0048823900000000 ] - [ 0.0008087900000000, 0.0024586900000000, 0.0030490200000000 ] - [ -0.0012610600000000, 0.0041998200000000, -0.0042231000000000 ] - [ 0.0034178800000000, 0.0052796800000000, -0.0023408400000000 ] - [ -0.0005753500000000, -0.0022399900000000, 0.0002546300000000 ] - [ -0.0005292900000000, -0.0020321900000000, -0.0003438600000000 ] - [ -0.0007096900000000, -0.0013702300000000, 0.0089751500000000 ] - [ 0.0003509200000000, 0.0010357300000000, 0.0005302000000000 ] - [ 0.0013255200000000, -0.0005645200000000, -0.0006484600000000 ] - [ 0.0012326300000000, -0.0010609700000000, 0.0003659100000000 ] - [ 0.0034510100000000, 0.0007518500000000, 0.0066548200000000 ] - [ 0.0006630300000000, 0.0000525500000000, 0.0108411200000000 ] - [ -0.0013195000000000, 0.0003788300000000, -0.0045630800000000 ] - [ -0.0013672100000000, 0.0007790400000000, -0.0019958800000000 ] - [ 0.0010512300000000, 0.0023369000000000, 0.0095658500000000 ] - [ -0.0001396100000000, -0.0011588700000000, 0.0005960200000000 ] - [ -0.0007787300000000, -0.0023421100000000, -0.0010461300000000 ] - [ 0.0006136200000000, -0.0018557300000000, -0.0004417600000000 ] - [ 0.0005056300000000, 0.0007744000000000, -0.0020724800000000 ] - [ -0.0008467800000000, 0.0008069900000000, -0.0021106300000000 ] - [ -0.0000225700000000, 0.0006219000000000, -0.0000130800000000 ] - [ -0.0026807500000000, 0.0002819400000000, -0.0002321100000000 ] - [ 0.0002433400000000, 0.0003394900000000, 0.0009496500000000 ] - [ -0.0004911400000000, 0.0000274700000000, 0.0002496100000000 ] - [ 0.0014497500000000, -0.0010044400000000, -0.0007661300000000 ] - [ 0.0008734300000000, -0.0010440500000000, -0.0009343100000000 ] - [ 0.0020085200000000, 0.0050274900000000, 0.0035870200000000 ] - [ 0.0011701900000000, 0.0013262100000000, 0.0016813700000000 ] - [ -0.0015876000000000, 0.0018550700000000, -0.0019357900000000 ] - [ -0.0011860900000000, 0.0017615200000000, -0.0019080900000000 ] - [ -0.0039628600000000, -0.0004854000000000, 0.0008223600000000 ] - [ 0.0016861400000000, -0.0001132300000000, 0.0022705200000000 ] - [ 0.0003543400000000, 0.0013538600000000, -0.0043553200000000 ] - [ 0.0002812800000000, -0.0004241500000000, -0.0004012900000000 ] - [ -0.0000531600000000, 0.0004999900000000, -0.0012911700000000 ] - [ -0.0002315100000000, 0.0006622900000000, -0.0006955800000000 ] - [ -0.0008048400000000, -0.0076339300000000, 0.0051852200000000 ] - [ -0.0017251000000000, -0.0013006500000000, -0.0001217900000000 ] - [ 0.0004249200000000, -0.0017137200000000, -0.0039335900000000 ] - [ -0.0005585500000000, 0.0002580400000000, -0.0027057400000000 ] - [ 0.0033879700000000, -0.0048500900000000, -0.0005072200000000 ] - [ -0.0034137200000000, -0.0017437300000000, -0.0027678300000000 ] - [ 0.0004182300000000, -0.0001528800000000, 0.0002858300000000 ] - [ 0.0001818800000000, -0.0000342000000000, 0.0004510600000000 ] - [ -0.0007632300000000, 0.0003468400000000, -0.0001636700000000 ] - [ 0.0000244600000000, 0.0002151600000000, -0.0000021200000000 ] - [ 0.0001593000000000, -0.0001150300000000, -0.0018233500000000 ] - [ -0.0012559000000000, 0.0000886400000000, -0.0019947400000000 ] - [ 0.0007857400000000, 0.0016822700000000, -0.0008378100000000 ] - [ 0.0004445300000000, -0.0000041500000000, 0.0009635100000000 ] - [ -0.0045676200000000, 0.0031726600000000, -0.0029011400000000 ] - [ 0.0084707700000000, 0.0001402500000000, -0.0047630400000000 ] - [ 0.0230744600000000, -0.0779297800000000, 0.1694483100000000 ] - [ -0.0003113800000000, 0.0005884600000000, 0.0018267400000000 ]- atom: 17 displacement: [ 0.0003964523333656, 0.0000000000000000, -0.0099921381869632 ] forces: - [ -0.0005790700000000, -0.0009226700000000, -0.0002003900000000 ] - [ -0.0000553100000000, -0.0009433700000000, 0.0001911300000000 ] - [ 0.0015714400000000, 0.0005733400000000, -0.0012917000000000 ] - [ -0.0005240500000000, -0.0005765400000000, -0.0043643100000000 ] - [ -0.0164094400000000, -0.0029100800000000, -0.0138085700000000 ] - [ 0.0027821500000000, 0.0024216000000000, 0.0018911000000000 ] - [ 0.0001848000000000, -0.0027959400000000, -0.0002903000000000 ] - [ -0.0019347400000000, -0.0013166600000000, -0.0014870000000000 ] - [ -0.0001590100000000, -0.0003248600000000, -0.0008106600000000 ] - [ -0.0006916900000000, 0.0003204800000000, -0.0003616400000000 ] - [ 0.0002276100000000, 0.0011537100000000, 0.0014295900000000 ] - [ 0.0005206800000000, 0.0009219000000000, 0.0018378400000000 ] - [ 0.0007477300000000, -0.0014892600000000, -0.0034858100000000 ] - [ 0.0002076000000000, -0.0002831200000000, -0.0009492300000000 ] - [ 0.0077842800000000, -0.0022290500000000, -0.0031471900000000 ] - [ -0.0037598000000000, -0.0009712000000000, -0.0006790000000000 ] - [ 0.0284953600000000, -0.1058992600000000, 0.2121644900000000 ] - [ 0.0012883600000000, -0.0029178800000000, 0.0034860900000000 ] - [ 0.0005214000000000, 0.0016120800000000, -0.0003778700000000 ] - [ 0.0004610800000000, 0.0014121900000000, -0.0003800100000000 ] - [ -0.0003984900000000, 0.0074323400000000, 0.0012171100000000 ] - [ -0.0006615900000000, 0.0020845800000000, -0.0003032900000000 ] - [ -0.0009788600000000, -0.0036277000000000, -0.0045450300000000 ] - [ -0.0007027100000000, -0.0036629600000000, -0.0043638200000000 ] - [ -0.0026599600000000, -0.0010184900000000, 0.0019415200000000 ] - [ 0.0214360700000000, 0.0008170100000000, -0.0147310400000000 ] - [ 0.0017237200000000, 0.0014037600000000, -0.0011112700000000 ] - [ -0.0004104900000000, 0.0010521100000000, -0.0000013300000000 ] - [ -0.0002699000000000, 0.0036713100000000, 0.0000290600000000 ] - [ 0.0008050900000000, 0.0042640700000000, 0.0000493000000000 ] - [ 0.0002035600000000, -0.0037469800000000, -0.0016304100000000 ] - [ -0.0012336300000000, -0.0033385000000000, -0.0015035900000000 ] - [ -0.0006710600000000, 0.0026644700000000, -0.0019077400000000 ] - [ 0.0010190900000000, 0.0036605400000000, -0.0014425200000000 ] - [ -0.0061164500000000, 0.0289554300000000, 0.0218596700000000 ] - [ 0.0003438400000000, 0.0012520000000000, 0.0012117100000000 ] - [ 0.0004073000000000, -0.0003512700000000, -0.0005686300000000 ] - [ 0.0002030200000000, -0.0003736700000000, -0.0006864000000000 ] - [ -0.0007867100000000, -0.0032280700000000, 0.0008289200000000 ] - [ -0.0003067200000000, -0.0009170700000000, 0.0001303500000000 ] - [ 0.0000767000000000, -0.0006697200000000, 0.0022954300000000 ] - [ 0.0005407400000000, -0.0018735600000000, 0.0023160600000000 ] - [ 0.0002054800000000, 0.0004970300000000, -0.0026780100000000 ] - [ 0.0002296800000000, 0.0013503200000000, -0.0008529700000000 ] - [ 0.0002185300000000, -0.0003943900000000, 0.0020131400000000 ] - [ -0.0044820900000000, -0.0014838800000000, 0.0000924500000000 ] - [ -0.0004640800000000, -0.0015644900000000, -0.0024404000000000 ] - [ -0.0005089100000000, -0.0017741700000000, -0.0018442600000000 ] - [ 0.0008895200000000, 0.0025798100000000, -0.0080629300000000 ] - [ -0.0000707100000000, 0.0006128000000000, -0.0003701000000000 ] - [ 0.0012960400000000, -0.0016718100000000, 0.0026659700000000 ] - [ 0.0013888400000000, -0.0011829000000000, 0.0016621200000000 ] - [ -0.0009117100000000, 0.0014857400000000, -0.0046168000000000 ] - [ 0.0020334800000000, 0.0021751000000000, -0.0088185600000000 ] - [ -0.0013059200000000, 0.0018706700000000, 0.0025332700000000 ] - [ -0.0012536300000000, 0.0014654100000000, -0.0000343100000000 ] - [ -0.0013557000000000, -0.0041989400000000, -0.0097822600000000 ] - [ -0.0001301500000000, -0.0004960900000000, -0.0007538600000000 ] - [ 0.0010547700000000, 0.0006932800000000, 0.0011992800000000 ] - [ -0.0003394000000000, 0.0002053700000000, 0.0005908700000000 ] - [ -0.0007729800000000, 0.0008766500000000, 0.0019152500000000 ] - [ 0.0005610700000000, 0.0008426900000000, 0.0019507000000000 ] - [ -0.0025918600000000, -0.0028634500000000, -0.0020086900000000 ] - [ 0.0000493700000000, -0.0025259400000000, -0.0017863300000000 ] - [ 0.0000385000000000, 0.0013102600000000, -0.0007939300000000 ] - [ 0.0007592000000000, 0.0016280900000000, -0.0000888200000000 ] - [ 0.0011742200000000, -0.0012394000000000, 0.0027943700000000 ] - [ 0.0017442200000000, -0.0011998800000000, 0.0029613900000000 ] - [ 0.0006101300000000, -0.0027872300000000, -0.0015524100000000 ] - [ 0.0014534400000000, 0.0009173200000000, 0.0003486700000000 ] - [ -0.0010345500000000, 0.0003866500000000, -0.0000952700000000 ] - [ -0.0014350200000000, 0.0004812300000000, -0.0001248700000000 ] - [ 0.0036951300000000, -0.0011618400000000, -0.0009726800000000 ] - [ -0.0019576100000000, -0.0015299500000000, -0.0024343700000000 ] - [ -0.0000822900000000, -0.0030331500000000, 0.0045300100000000 ] - [ -0.0000062700000000, -0.0012271400000000, 0.0005543700000000 ] - [ -0.0002206200000000, 0.0011477600000000, 0.0011306800000000 ] - [ -0.0000421400000000, 0.0009883900000000, 0.0005402800000000 ] - [ -0.0018370000000000, 0.0055827600000000, -0.0070635000000000 ] - [ -0.0008917600000000, -0.0009403100000000, -0.0019047700000000 ] - [ -0.0012477900000000, 0.0015478300000000, 0.0025972800000000 ] - [ -0.0002624800000000, -0.0004044800000000, 0.0013887400000000 ] - [ -0.0025383600000000, 0.0046901000000000, 0.0018230800000000 ] - [ 0.0041884900000000, 0.0015654400000000, 0.0041009400000000 ] - [ 0.0004069400000000, 0.0002949300000000, 0.0010222400000000 ] - [ 0.0006449400000000, 0.0001805500000000, 0.0008604100000000 ] - [ -0.0000626000000000, -0.0002082500000000, -0.0011475400000000 ] - [ -0.0008484500000000, -0.0000885000000000, -0.0013209400000000 ] - [ -0.0009789200000000, -0.0000322600000000, 0.0005028500000000 ] - [ 0.0004230000000000, -0.0002350300000000, 0.0006724200000000 ] - [ 0.0000390900000000, -0.0018091600000000, 0.0021594600000000 ] - [ 0.0003810600000000, -0.0001432100000000, 0.0003586600000000 ] - [ 0.0053910400000000, -0.0030328300000000, 0.0042184000000000 ] - [ -0.0076793700000000, 0.0000033200000000, 0.0060891900000000 ] - [ -0.0252931000000000, 0.0829986200000000, -0.1770191900000000 ] - [ -0.0005126700000000, -0.0004344400000000, -0.0031593200000000 ]- atom: 49 displacement: [ 0.0099999550105236, 0.0000000000000000, -0.0000299964582062 ] forces: - [ 0.0008027800000000, -0.0009940100000000, -0.0003890000000000 ] - [ -0.0008078600000000, -0.0009738700000000, 0.0003643700000000 ] - [ -0.0054539200000000, 0.0012333300000000, 0.0028666100000000 ] - [ 0.0048293200000000, -0.0018563400000000, -0.0046319700000000 ] - [ 0.0008904300000000, 0.0034220400000000, 0.0002006100000000 ] - [ -0.0006203700000000, 0.0031673200000000, -0.0000826100000000 ] - [ -0.0015079400000000, -0.0039635600000000, -0.0000475900000000 ] - [ 0.0013729300000000, 0.0027886400000000, -0.0023439800000000 ] - [ 0.0000614900000000, 0.0007003500000000, 0.0000105300000000 ] - [ -0.0006786000000000, 0.0006934700000000, -0.0002787700000000 ] - [ -0.0003634000000000, -0.0004090200000000, -0.0011968400000000 ] - [ -0.0000286200000000, 0.0021689100000000, 0.0019388100000000 ] - [ 0.0042745500000000, 0.0007766500000000, 0.0024964400000000 ] - [ -0.0011081400000000, -0.0013750700000000, -0.0002445600000000 ] - [ 0.0123779900000000, 0.0022111500000000, 0.0023260200000000 ] - [ -0.0099510200000000, -0.0057001100000000, -0.0008374200000000 ] - [ 0.0070375000000000, -0.0020547700000000, 0.0005288400000000 ] - [ -0.0012268400000000, -0.0019442500000000, 0.0012321600000000 ] - [ 0.0006054300000000, 0.0015899200000000, 0.0015761100000000 ] - [ 0.0002829600000000, 0.0018715800000000, 0.0001725800000000 ] - [ 0.0057110400000000, 0.0016185500000000, 0.0003343000000000 ] - [ -0.0018007900000000, 0.0022775500000000, -0.0011530900000000 ] - [ -0.0006571800000000, -0.0015679700000000, -0.0004569400000000 ] - [ -0.0002680000000000, -0.0022043100000000, -0.0017838500000000 ] - [ -0.0005848100000000, -0.0009015800000000, -0.0002798000000000 ] - [ 0.0000530900000000, -0.0009826800000000, 0.0002807800000000 ] - [ 0.0004636500000000, -0.0010031500000000, 0.0005337800000000 ] - [ -0.0017692800000000, 0.0012727300000000, 0.0006098400000000 ] - [ -0.0006410800000000, 0.0031730000000000, -0.0004511500000000 ] - [ 0.0006532900000000, 0.0033359700000000, 0.0004131700000000 ] - [ 0.0028274400000000, -0.0004097500000000, 0.0042027100000000 ] - [ -0.0025692200000000, -0.0041199300000000, -0.0020023300000000 ] - [ -0.0001186900000000, 0.0006959800000000, -0.0000810800000000 ] - [ -0.0005238800000000, 0.0007114200000000, -0.0002390000000000 ] - [ 0.0012011500000000, 0.0001591200000000, 0.0000174100000000 ] - [ -0.0003315600000000, 0.0008235600000000, 0.0001453500000000 ] - [ -0.0002143600000000, -0.0008045100000000, 0.0005116100000000 ] - [ 0.0005814600000000, -0.0000172200000000, -0.0003091600000000 ] - [ 0.0005306900000000, -0.0010676100000000, -0.0000515900000000 ] - [ -0.0010954600000000, -0.0002958500000000, -0.0000787500000000 ] - [ 0.0007528400000000, -0.0020899500000000, 0.0004738200000000 ] - [ 0.0003340400000000, -0.0016645300000000, 0.0011855700000000 ] - [ 0.0011558600000000, 0.0022464000000000, 0.0013521000000000 ] - [ 0.0001137500000000, 0.0019184200000000, 0.0012214700000000 ] - [ -0.0016849600000000, 0.0045529100000000, -0.0049597800000000 ] - [ -0.0004626100000000, 0.0000922100000000, 0.0007297400000000 ] - [ -0.0002040500000000, -0.0018634000000000, -0.0009923500000000 ] - [ -0.0008903200000000, -0.0019030300000000, -0.0011997600000000 ] - [ -0.0461226800000000, 0.0004449500000000, -0.0019110700000000 ] - [ 0.0035340100000000, 0.0006771800000000, 0.0003378100000000 ] - [ -0.0001522000000000, -0.0005455300000000, 0.0005971000000000 ] - [ 0.0019493200000000, -0.0012059600000000, 0.0010564400000000 ] - [ 0.0037618600000000, 0.0002479800000000, 0.0054029700000000 ] - [ 0.0036380800000000, 0.0025430100000000, -0.0034906300000000 ] - [ -0.0015382600000000, 0.0011216600000000, -0.0012374200000000 ] - [ -0.0010472000000000, 0.0011457300000000, -0.0009291500000000 ] - [ -0.0026145800000000, -0.0010164400000000, -0.0004172600000000 ] - [ 0.0006830000000000, -0.0008202700000000, -0.0001501500000000 ] - [ 0.0001205600000000, -0.0008521300000000, 0.0000847300000000 ] - [ 0.0001176600000000, -0.0007415000000000, 0.0001029800000000 ] - [ 0.0025568400000000, 0.0007786500000000, -0.0042967300000000 ] - [ 0.0035230200000000, 0.0009148900000000, 0.0056211900000000 ] - [ 0.0068905100000000, 0.0075735600000000, 0.0025415800000000 ] - [ 0.0050000100000000, -0.0071949500000000, -0.0033620000000000 ] - [ 0.0002725200000000, 0.0000048500000000, 0.0003082800000000 ] - [ 0.0002627000000000, 0.0012364400000000, -0.0001243000000000 ] - [ 0.0013977600000000, -0.0010726400000000, 0.0002047300000000 ] - [ 0.0014823500000000, -0.0011003500000000, 0.0018465500000000 ] - [ 0.0009199800000000, 0.0011973700000000, 0.0010451100000000 ] - [ 0.0017750100000000, 0.0010656400000000, 0.0010211500000000 ] - [ -0.0013350000000000, 0.0011227000000000, -0.0012023400000000 ] - [ -0.0012984900000000, 0.0010717200000000, -0.0007072600000000 ] - [ -0.0003020800000000, -0.0011811800000000, 0.0007075400000000 ] - [ -0.0000730800000000, -0.0006444300000000, -0.0005820900000000 ] - [ -0.0001660700000000, -0.0007531700000000, -0.0000819000000000 ] - [ 0.0004598800000000, -0.0008577400000000, 0.0001018400000000 ] - [ -0.0015004200000000, 0.0005213000000000, -0.0002851300000000 ] - [ 0.0007492700000000, 0.0008323300000000, 0.0000359400000000 ] - [ -0.0044846000000000, -0.0006710400000000, -0.0010953900000000 ] - [ 0.0004549500000000, -0.0008718300000000, -0.0010661700000000 ] - [ -0.0079302400000000, -0.0021060900000000, -0.0018039800000000 ] - [ 0.0028124400000000, 0.0000287500000000, -0.0009392800000000 ] - [ 0.0104523200000000, -0.0130720100000000, -0.0015064600000000 ] - [ 0.0051434100000000, 0.0102337700000000, 0.0034314800000000 ] - [ -0.0002024900000000, 0.0000870400000000, 0.0006136400000000 ] - [ 0.0010671500000000, 0.0000812400000000, 0.0007703500000000 ] - [ -0.0006029100000000, 0.0006427000000000, -0.0000833700000000 ] - [ -0.0002306100000000, -0.0007773000000000, -0.0009689100000000 ] - [ 0.0005136000000000, -0.0001521500000000, -0.0013281400000000 ] - [ 0.0015852700000000, -0.0011443400000000, 0.0003717600000000 ] - [ -0.0046935600000000, -0.0008151800000000, -0.0006057600000000 ] - [ 0.0017853300000000, -0.0001636000000000, 0.0008980400000000 ] - [ 0.0002153200000000, 0.0000544200000000, 0.0006086100000000 ] - [ 0.0005560800000000, 0.0001711300000000, 0.0006885600000000 ] - [ -0.0010161400000000, 0.0004090200000000, -0.0013343200000000 ] - [ 0.0002797300000000, 0.0002170700000000, -0.0005225200000000 ]- atom: 49 displacement: [ -0.0099999550105236, 0.0000000000000000, 0.0000299964582062 ] forces: - [ -0.0008127800000000, -0.0010409800000000, 0.0003892100000000 ] - [ 0.0008084200000000, -0.0010599700000000, -0.0003633000000000 ] - [ 0.0054790000000000, 0.0008059600000000, -0.0028770600000000 ] - [ -0.0047614400000000, 0.0039174400000000, 0.0046358300000000 ] - [ -0.0009070700000000, 0.0031191400000000, -0.0002116600000000 ] - [ 0.0006242900000000, 0.0033779400000000, 0.0000877600000000 ] - [ 0.0015110700000000, -0.0025736100000000, 0.0000402800000000 ] - [ -0.0013012500000000, -0.0093814100000000, 0.0023688600000000 ] - [ -0.0007030100000000, 0.0007707400000000, -0.0003004300000000 ] - [ 0.0000361700000000, 0.0007779500000000, -0.0000090600000000 ] - [ 0.0010069500000000, 0.0018892500000000, 0.0014985500000000 ] - [ 0.0006773900000000, -0.0006905800000000, -0.0016381000000000 ] - [ -0.0036641500000000, -0.0022362500000000, -0.0022041600000000 ] - [ 0.0017489100000000, -0.0000934300000000, 0.0005265500000000 ] - [ -0.0142401600000000, -0.0034657700000000, -0.0027244900000000 ] - [ 0.0092409300000000, 0.0042120600000000, 0.0005590400000000 ] - [ -0.0060203200000000, -0.0017438600000000, 0.0016609400000000 ] - [ 0.0022648600000000, -0.0018604100000000, 0.0009568400000000 ] - [ 0.0004342300000000, 0.0022228600000000, 0.0006141200000000 ] - [ 0.0007587400000000, 0.0019460100000000, 0.0020242600000000 ] - [ -0.0067691900000000, 0.0021363200000000, -0.0025139600000000 ] - [ 0.0007559700000000, 0.0015324000000000, -0.0010393600000000 ] - [ -0.0003853100000000, -0.0022431900000000, -0.0017411300000000 ] - [ -0.0007706400000000, -0.0016048300000000, -0.0004105600000000 ] - [ 0.0005800600000000, -0.0011343200000000, 0.0002868200000000 ] - [ -0.0000316800000000, -0.0010526600000000, -0.0002889000000000 ] - [ -0.0004948200000000, 0.0030470500000000, -0.0005271600000000 ] - [ 0.0017793000000000, 0.0007631900000000, -0.0006190000000000 ] - [ 0.0006416200000000, 0.0033737400000000, 0.0004519000000000 ] - [ -0.0006473800000000, 0.0032097900000000, -0.0004116200000000 ] - [ -0.0028289500000000, -0.0061432800000000, -0.0041958700000000 ] - [ 0.0025653500000000, -0.0024315800000000, 0.0019960900000000 ] - [ -0.0005270800000000, 0.0007746200000000, -0.0002080700000000 ] - [ -0.0001158400000000, 0.0007586100000000, -0.0000477700000000 ] - [ -0.0005678800000000, 0.0013274700000000, 0.0002756100000000 ] - [ 0.0009769200000000, 0.0006422800000000, 0.0001438900000000 ] - [ 0.0008550800000000, -0.0006692900000000, -0.0002240200000000 ] - [ 0.0000638500000000, -0.0014559500000000, 0.0005994900000000 ] - [ -0.0011648600000000, -0.0004275600000000, -0.0002422500000000 ] - [ 0.0004533900000000, -0.0011771400000000, -0.0002093900000000 ] - [ 0.0002754900000000, -0.0017115000000000, 0.0017128500000000 ] - [ 0.0007105500000000, -0.0021383000000000, 0.0010015900000000 ] - [ -0.0001121500000000, 0.0015623500000000, 0.0008425700000000 ] - [ 0.0009253900000000, 0.0018837300000000, 0.0009616100000000 ] - [ 0.0006486300000000, -0.0007665000000000, 0.0028015800000000 ] - [ -0.0005726600000000, 0.0037001900000000, -0.0029111400000000 ] - [ -0.0008377700000000, -0.0019423500000000, -0.0011976700000000 ] - [ -0.0001488100000000, -0.0019027300000000, -0.0009891100000000 ] - [ 0.0477371700000000, 0.0009400300000000, 0.0021482400000000 ] - [ -0.0032481500000000, 0.0009735200000000, -0.0001876400000000 ] - [ 0.0027771000000000, -0.0017063700000000, 0.0014094400000000 ] - [ 0.0006681800000000, -0.0010546600000000, 0.0009683800000000 ] - [ -0.0011676300000000, 0.0020211700000000, -0.0034163600000000 ] - [ -0.0010068100000000, -0.0002715300000000, 0.0054659900000000 ] - [ -0.0010808500000000, 0.0011360900000000, -0.0007818400000000 ] - [ -0.0015726500000000, 0.0011122000000000, -0.0010900200000000 ] - [ 0.0023359900000000, -0.0006209100000000, 0.0003188300000000 ] - [ -0.0009622000000000, -0.0008331600000000, -0.0000054500000000 ] - [ 0.0001608200000000, -0.0008003800000000, 0.0000686700000000 ] - [ 0.0001574900000000, -0.0009111000000000, 0.0000485800000000 ] - [ -0.0028635400000000, 0.0008722000000000, 0.0041910600000000 ] - [ -0.0037915600000000, 0.0007326400000000, -0.0057280400000000 ] - [ -0.0095670100000000, -0.0099296500000000, -0.0046043000000000 ] - [ -0.0075796400000000, 0.0048734900000000, 0.0013179100000000 ] - [ 0.0000122300000000, 0.0016513600000000, -0.0001544500000000 ] - [ 0.0000053400000000, 0.0004217900000000, 0.0002788600000000 ] - [ 0.0012247600000000, -0.0011827700000000, 0.0018204700000000 ] - [ 0.0011328100000000, -0.0011546700000000, 0.0001775700000000 ] - [ 0.0017011200000000, 0.0010647100000000, 0.0009874400000000 ] - [ 0.0008437600000000, 0.0011922200000000, 0.0009997200000000 ] - [ -0.0012832000000000, 0.0011341000000000, -0.0008190200000000 ] - [ -0.0013219300000000, 0.0011867300000000, -0.0013170600000000 ] - [ 0.0000307300000000, -0.0004688200000000, -0.0008647100000000 ] - [ -0.0002093400000000, -0.0010069800000000, 0.0004271800000000 ] - [ 0.0004444800000000, -0.0009014700000000, 0.0002375900000000 ] - [ -0.0001814000000000, -0.0007939200000000, 0.0000508000000000 ] - [ 0.0012253400000000, 0.0011320600000000, 0.0001280600000000 ] - [ -0.0010280300000000, 0.0008216700000000, -0.0001868500000000 ] - [ 0.0018656500000000, -0.0016184100000000, -0.0009278600000000 ] - [ -0.0030759900000000, -0.0013834700000000, -0.0009586800000000 ] - [ 0.0071083400000000, 0.0019158400000000, 0.0004286800000000 ] - [ -0.0036436300000000, -0.0001585600000000, -0.0003669200000000 ] - [ -0.0097770400000000, 0.0130539600000000, 0.0028045400000000 ] - [ -0.0042433900000000, -0.0102413700000000, -0.0020792400000000 ] - [ 0.0010291900000000, 0.0000504200000000, 0.0007041200000000 ] - [ -0.0002403500000000, 0.0000521800000000, 0.0005460300000000 ] - [ -0.0002164100000000, -0.0005148900000000, -0.0012329500000000 ] - [ -0.0005993900000000, 0.0009089100000000, -0.0003459600000000 ] - [ -0.0013327200000000, 0.0000141500000000, 0.0000112600000000 ] - [ -0.0024217000000000, 0.0010052600000000, -0.0016973900000000 ] - [ 0.0055160600000000, 0.0007899300000000, 0.0018833700000000 ] - [ -0.0009633900000000, 0.0000269800000000, 0.0004235600000000 ] - [ 0.0006213200000000, 0.0000799100000000, 0.0007126000000000 ] - [ 0.0002636100000000, -0.0000348000000000, 0.0006311600000000 ] - [ 0.0001887600000000, -0.0002966500000000, 0.0000431400000000 ] - [ -0.0011096900000000, -0.0000825900000000, -0.0007995100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001341600000000, -0.0011613200000000, -0.0005488700000000 ] - [ 0.0003309100000000, -0.0011388800000000, -0.0001898000000000 ] - [ 0.0010603500000000, 0.0008221500000000, -0.0005361100000000 ] - [ -0.0030676100000000, -0.0006632900000000, -0.0032107500000000 ] - [ 0.0010612700000000, 0.0038761600000000, 0.0012120900000000 ] - [ -0.0003424500000000, 0.0036160400000000, -0.0000786000000000 ] - [ -0.0007764100000000, -0.0026531500000000, -0.0001839500000000 ] - [ 0.0056800500000000, -0.0078370600000000, 0.0058240800000000 ] - [ -0.0003304700000000, 0.0014196500000000, -0.0001471800000000 ] - [ -0.0002821900000000, 0.0012629900000000, -0.0001525300000000 ] - [ -0.0002378600000000, 0.0014461700000000, -0.0004280100000000 ] - [ 0.0012711900000000, 0.0013155700000000, -0.0010331100000000 ] - [ 0.0007780100000000, 0.0057560300000000, -0.0013148600000000 ] - [ 0.0004598700000000, 0.0003190400000000, -0.0001326000000000 ] - [ -0.0017881100000000, 0.0068632800000000, -0.0001868000000000 ] - [ -0.0018403900000000, 0.0032755700000000, 0.0001473900000000 ] - [ 0.0014503800000000, 0.0050483100000000, -0.0009798900000000 ] - [ 0.0006016500000000, -0.0016144000000000, 0.0013031300000000 ] - [ 0.0005184600000000, 0.0029586900000000, 0.0021209800000000 ] - [ 0.0009067800000000, 0.0033747300000000, 0.0026236300000000 ] - [ -0.0000938800000000, 0.0092031500000000, 0.0020239500000000 ] - [ -0.0002083200000000, 0.0024642500000000, -0.0014128700000000 ] - [ -0.0003443600000000, -0.0014567100000000, -0.0010319700000000 ] - [ -0.0008165300000000, -0.0011563900000000, -0.0010858200000000 ] - [ 0.0002469400000000, -0.0009931700000000, -0.0000577800000000 ] - [ -0.0018797400000000, -0.0010450400000000, 0.0012456100000000 ] - [ -0.0049433400000000, -0.0014546300000000, 0.0031370600000000 ] - [ 0.0017115000000000, 0.0008786400000000, -0.0008622500000000 ] - [ -0.0001583300000000, 0.0029533100000000, -0.0002413800000000 ] - [ -0.0001017400000000, 0.0028279800000000, -0.0003007200000000 ] - [ 0.0028850800000000, -0.0063246300000000, -0.0021380300000000 ] - [ -0.0011692000000000, -0.0038112500000000, -0.0005967700000000 ] - [ -0.0000646600000000, 0.0001123600000000, -0.0001451800000000 ] - [ -0.0006574100000000, -0.0000924600000000, -0.0002019500000000 ] - [ 0.0009181400000000, -0.0024729900000000, -0.0000172900000000 ] - [ 0.0002463000000000, 0.0001422000000000, 0.0002026400000000 ] - [ -0.0001659900000000, -0.0027824200000000, 0.0006483900000000 ] - [ 0.0001105900000000, -0.0034807700000000, 0.0010210300000000 ] - [ 0.0005810100000000, -0.0082728000000000, -0.0022651900000000 ] - [ -0.0002379100000000, -0.0018406300000000, -0.0003792500000000 ] - [ -0.0004293200000000, -0.0029238100000000, 0.0002552100000000 ] - [ 0.0010113800000000, -0.0026223900000000, 0.0006312800000000 ] - [ 0.0000414800000000, -0.0001669300000000, -0.0011247200000000 ] - [ 0.0004503800000000, 0.0013383700000000, 0.0006922900000000 ] - [ 0.0002187200000000, 0.0009012600000000, -0.0007381800000000 ] - [ -0.0015387300000000, 0.0000680200000000, -0.0004258300000000 ] - [ -0.0005152400000000, -0.0025910200000000, -0.0007697600000000 ] - [ -0.0004134500000000, -0.0022608400000000, -0.0009256100000000 ] - [ -0.0001370300000000, -0.0700564900000000, -0.0078930300000000 ] - [ -0.0000073900000000, -0.0001769000000000, -0.0000539100000000 ] - [ 0.0017672700000000, -0.0014803400000000, -0.0025952100000000 ] - [ 0.0011577800000000, -0.0017451500000000, 0.0008632000000000 ] - [ 0.0002272100000000, 0.0001829600000000, 0.0001979700000000 ] - [ 0.0028354200000000, -0.0001146900000000, 0.0001443600000000 ] - [ -0.0012891200000000, 0.0002357100000000, -0.0007325900000000 ] - [ -0.0013081600000000, 0.0006681300000000, -0.0009475100000000 ] - [ -0.0003189800000000, -0.0033130000000000, 0.0053880900000000 ] - [ -0.0001300900000000, -0.0014876100000000, -0.0000303600000000 ] - [ 0.0000527500000000, -0.0015648900000000, 0.0000182700000000 ] - [ 0.0001622200000000, -0.0015655100000000, -0.0000463100000000 ] - [ -0.0000796400000000, -0.0006440600000000, -0.0000694300000000 ] - [ -0.0002397700000000, -0.0018638300000000, -0.0000552300000000 ] - [ 0.0072435100000000, 0.0008847100000000, 0.0009848200000000 ] - [ -0.0070633700000000, -0.0003996300000000, 0.0005226900000000 ] - [ 0.0005407700000000, 0.0025925600000000, 0.0002168200000000 ] - [ -0.0006796100000000, 0.0025935900000000, 0.0002777000000000 ] - [ 0.0007573200000000, -0.0004960100000000, 0.0014870900000000 ] - [ 0.0019914800000000, 0.0000171200000000, 0.0014255900000000 ] - [ 0.0014464700000000, 0.0035457900000000, 0.0029143200000000 ] - [ 0.0013160700000000, 0.0016463200000000, 0.0011661200000000 ] - [ -0.0013544600000000, 0.0016886400000000, -0.0012935000000000 ] - [ -0.0012718400000000, 0.0017715500000000, -0.0014542100000000 ] - [ -0.0004936200000000, 0.0000138000000000, -0.0001668800000000 ] - [ 0.0000437700000000, 0.0001784900000000, -0.0002106800000000 ] - [ 0.0000627300000000, 0.0001525500000000, 0.0001788500000000 ] - [ 0.0001695300000000, -0.0002710400000000, 0.0000740800000000 ] - [ 0.0001660000000000, 0.0035647400000000, -0.0012319600000000 ] - [ -0.0001425700000000, 0.0017621600000000, -0.0001827100000000 ] - [ -0.0007861600000000, 0.0124984400000000, -0.0030350100000000 ] - [ -0.0011940800000000, -0.0004782300000000, -0.0011214200000000 ] - [ -0.0027497900000000, 0.0083228400000000, 0.0166085100000000 ] - [ -0.0004433000000000, -0.0007842700000000, 0.0001848300000000 ] - [ -0.0085551200000000, 0.0033219900000000, 0.0006828300000000 ] - [ 0.0085198800000000, 0.0022321100000000, -0.0001715300000000 ] - [ 0.0002466600000000, 0.0000566900000000, 0.0008330800000000 ] - [ 0.0002712500000000, -0.0000391600000000, 0.0006983100000000 ] - [ 0.0000803300000000, 0.0001857500000000, 0.0002692500000000 ] - [ -0.0007100700000000, 0.0005994700000000, -0.0000399700000000 ] - [ 0.0026292600000000, 0.0000745500000000, -0.0028128000000000 ] - [ -0.0034234400000000, 0.0022312200000000, -0.0030901200000000 ] - [ 0.0006352000000000, 0.0287368400000000, -0.0025674800000000 ] - [ 0.0000302000000000, 0.0005505000000000, 0.0011824900000000 ] - [ -0.0001366800000000, 0.0003152400000000, 0.0004455000000000 ] - [ 0.0014155000000000, 0.0000590900000000, 0.0003330700000000 ] - [ -0.0011302700000000, 0.0040909200000000, -0.0057948600000000 ] - [ -0.0003949500000000, 0.0002793900000000, -0.0007463200000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001350800000000, -0.0008693600000000, 0.0005515700000000 ] - [ -0.0003329400000000, -0.0008917000000000, 0.0001909500000000 ] - [ -0.0010740800000000, 0.0012145900000000, 0.0005483200000000 ] - [ 0.0031600400000000, 0.0028421800000000, 0.0032730100000000 ] - [ -0.0010631200000000, 0.0026502100000000, -0.0012128600000000 ] - [ 0.0003432500000000, 0.0029096000000000, 0.0000783900000000 ] - [ 0.0007825600000000, -0.0038865900000000, 0.0001868400000000 ] - [ -0.0056593200000000, 0.0012272600000000, -0.0058510500000000 ] - [ -0.0003116900000000, 0.0000498500000000, -0.0001432400000000 ] - [ -0.0003610900000000, 0.0002060800000000, -0.0001377100000000 ] - [ 0.0008836600000000, 0.0000167200000000, 0.0007190500000000 ] - [ -0.0006333900000000, 0.0001565700000000, 0.0013305300000000 ] - [ -0.0001433200000000, -0.0071964700000000, 0.0016879300000000 ] - [ 0.0001828900000000, -0.0017963900000000, 0.0004247900000000 ] - [ 0.0010797100000000, -0.0083032000000000, -0.0000984100000000 ] - [ 0.0012157600000000, -0.0047408700000000, -0.0004321600000000 ] - [ -0.0003651400000000, -0.0087698700000000, 0.0029010000000000 ] - [ 0.0004329900000000, -0.0021853900000000, 0.0008737800000000 ] - [ 0.0005214000000000, 0.0008345300000000, 0.0000601200000000 ] - [ 0.0001282800000000, 0.0004244300000000, -0.0004436600000000 ] - [ -0.0009810900000000, -0.0060810800000000, -0.0045549700000000 ] - [ -0.0008368400000000, 0.0013366300000000, -0.0007754400000000 ] - [ -0.0007004300000000, -0.0023451500000000, -0.0011491900000000 ] - [ -0.0002220000000000, -0.0026473800000000, -0.0010982800000000 ] - [ -0.0002502800000000, -0.0010378700000000, 0.0000577100000000 ] - [ 0.0018861300000000, -0.0009834500000000, -0.0012488000000000 ] - [ 0.0049889100000000, 0.0035121900000000, -0.0031708000000000 ] - [ -0.0017228000000000, 0.0011523900000000, 0.0008649300000000 ] - [ 0.0001587900000000, 0.0035775700000000, 0.0002416600000000 ] - [ 0.0001032800000000, 0.0037049700000000, 0.0003023300000000 ] - [ -0.0028430000000000, -0.0002187900000000, 0.0021053400000000 ] - [ 0.0011724800000000, -0.0027163300000000, 0.0005958300000000 ] - [ -0.0005778900000000, 0.0013678500000000, -0.0001485500000000 ] - [ 0.0000141600000000, 0.0015690700000000, -0.0000868600000000 ] - [ -0.0002743100000000, 0.0039767100000000, 0.0003333400000000 ] - [ 0.0003954500000000, 0.0013344900000000, 0.0000884400000000 ] - [ 0.0008146800000000, 0.0013168300000000, -0.0003615700000000 ] - [ 0.0005312600000000, 0.0020217400000000, -0.0007381800000000 ] - [ -0.0012441000000000, 0.0068310100000000, 0.0020030200000000 ] - [ -0.0004049300000000, 0.0003719300000000, 0.0000900900000000 ] - [ 0.0014741700000000, -0.0008744600000000, 0.0019331800000000 ] - [ 0.0000268500000000, -0.0011832500000000, 0.0015651100000000 ] - [ 0.0009897100000000, 0.0039702900000000, 0.0033004500000000 ] - [ 0.0005922800000000, 0.0024740500000000, 0.0015027100000000 ] - [ -0.0012583000000000, 0.0029225600000000, -0.0014741200000000 ] - [ 0.0004802700000000, 0.0037423700000000, -0.0017632500000000 ] - [ -0.0005261100000000, -0.0012118800000000, -0.0014205200000000 ] - [ -0.0006274600000000, -0.0015410300000000, -0.0012603200000000 ] - [ 0.0004137300000000, 0.0724825800000000, 0.0084104800000000 ] - [ 0.0002888500000000, 0.0018336700000000, 0.0002115000000000 ] - [ 0.0008507100000000, -0.0007415300000000, 0.0046425200000000 ] - [ 0.0014645200000000, -0.0004924500000000, 0.0011658000000000 ] - [ 0.0024006400000000, 0.0020557500000000, 0.0018476500000000 ] - [ -0.0002264700000000, 0.0023509300000000, 0.0018924200000000 ] - [ -0.0013351500000000, 0.0020064700000000, -0.0013019900000000 ] - [ -0.0013120900000000, 0.0015760200000000, -0.0010816200000000 ] - [ 0.0000447200000000, 0.0017016500000000, -0.0055266500000000 ] - [ -0.0001416300000000, -0.0001591800000000, -0.0001259200000000 ] - [ 0.0002216000000000, -0.0000807300000000, 0.0001377600000000 ] - [ 0.0001094900000000, -0.0000812500000000, 0.0002024800000000 ] - [ -0.0001726700000000, 0.0023026700000000, -0.0001042900000000 ] - [ -0.0000561700000000, 0.0035238300000000, -0.0001212400000000 ] - [ -0.0099163800000000, -0.0030997400000000, -0.0030244900000000 ] - [ 0.0044745400000000, -0.0018279700000000, -0.0025594300000000 ] - [ -0.0002767000000000, -0.0009498500000000, -0.0000657700000000 ] - [ 0.0009653500000000, -0.0009487800000000, -0.0001176500000000 ] - [ 0.0018611100000000, -0.0017527800000000, 0.0005467500000000 ] - [ 0.0006318300000000, -0.0022642700000000, 0.0005969100000000 ] - [ 0.0011731500000000, -0.0013170400000000, -0.0009042700000000 ] - [ 0.0013058200000000, 0.0005929600000000, 0.0008614300000000 ] - [ -0.0012664600000000, 0.0005499400000000, -0.0007318900000000 ] - [ -0.0013485300000000, 0.0004682100000000, -0.0005722100000000 ] - [ 0.0002217100000000, -0.0016700600000000, 0.0000107700000000 ] - [ -0.0003171600000000, -0.0018330400000000, 0.0000494200000000 ] - [ 0.0002086100000000, -0.0018090100000000, -0.0000182900000000 ] - [ 0.0001041000000000, -0.0013833700000000, 0.0000824600000000 ] - [ -0.0004370900000000, -0.0019242700000000, 0.0010877800000000 ] - [ -0.0001307400000000, -0.0001168100000000, 0.0000270700000000 ] - [ -0.0018330400000000, -0.0146019200000000, 0.0009613000000000 ] - [ -0.0014225700000000, -0.0017678100000000, -0.0009064000000000 ] - [ 0.0019341500000000, -0.0084620300000000, -0.0177368200000000 ] - [ -0.0003788200000000, 0.0006347700000000, -0.0015072700000000 ] - [ 0.0092793900000000, -0.0035220200000000, 0.0006236900000000 ] - [ -0.0076634400000000, -0.0023778000000000, 0.0015164100000000 ] - [ 0.0005801500000000, 0.0000933100000000, 0.0004805400000000 ] - [ 0.0005550400000000, 0.0001882000000000, 0.0006142800000000 ] - [ -0.0009084400000000, -0.0000376100000000, -0.0015854300000000 ] - [ -0.0001156000000000, -0.0004539300000000, -0.0012797700000000 ] - [ -0.0034810000000000, -0.0002191600000000, 0.0015157300000000 ] - [ 0.0026214800000000, -0.0023968500000000, 0.0017874100000000 ] - [ 0.0001731400000000, -0.0294154000000000, 0.0038816000000000 ] - [ 0.0007975900000000, -0.0007019500000000, 0.0001302200000000 ] - [ 0.0009636900000000, -0.0001724300000000, 0.0008684400000000 ] - [ -0.0005938000000000, 0.0000867600000000, 0.0009811500000000 ] - [ 0.0003059700000000, -0.0039651600000000, 0.0044609500000000 ] - [ -0.0004274200000000, -0.0001356900000000, -0.0005640600000000 ]- atom: 49 displacement: [ -0.0003964523333656, 0.0000000000000000, 0.0099921381869632 ] forces: - [ 0.0002561500000000, -0.0012621200000000, -0.0009495800000000 ] - [ 0.0006790900000000, -0.0011207300000000, -0.0006051800000000 ] - [ -0.0000174500000000, 0.0011410800000000, 0.0003839600000000 ] - [ -0.0057282400000000, -0.0021856000000000, 0.0034148000000000 ] - [ -0.0031619800000000, 0.0025993900000000, -0.0034318500000000 ] - [ 0.0004893100000000, 0.0033663700000000, -0.0002836200000000 ] - [ 0.0001927200000000, -0.0031754000000000, 0.0005042100000000 ] - [ -0.0009690000000000, 0.0031015300000000, 0.0030889000000000 ] - [ -0.0004283500000000, 0.0011241900000000, -0.0017722300000000 ] - [ -0.0003491400000000, 0.0009256500000000, -0.0005448800000000 ] - [ -0.0004457400000000, -0.0000532700000000, -0.0002580800000000 ] - [ 0.0024611200000000, -0.0013999100000000, -0.0014044100000000 ] - [ 0.0025224600000000, -0.0062415700000000, -0.0073489400000000 ] - [ -0.0003155900000000, -0.0010878100000000, 0.0001766200000000 ] - [ 0.0002751000000000, -0.0002506400000000, 0.0067632600000000 ] - [ 0.0002936200000000, 0.0010467800000000, 0.0027709000000000 ] - [ -0.0010134900000000, -0.0015147000000000, 0.0091814800000000 ] - [ 0.0004731700000000, -0.0018642800000000, 0.0015279200000000 ] - [ 0.0010905600000000, 0.0025984600000000, 0.0005845100000000 ] - [ 0.0002446400000000, 0.0017239700000000, 0.0000012500000000 ] - [ -0.0000949600000000, 0.0013681300000000, 0.0084965500000000 ] - [ -0.0003253300000000, 0.0016348700000000, -0.0004144300000000 ] - [ 0.0000034600000000, -0.0026656500000000, -0.0030908600000000 ] - [ -0.0013441000000000, -0.0026942400000000, -0.0031280000000000 ] - [ -0.0002354600000000, -0.0009312000000000, -0.0000488500000000 ] - [ 0.0044541100000000, -0.0009290400000000, -0.0034221800000000 ] - [ -0.0010318300000000, 0.0030818600000000, 0.0012118200000000 ] - [ -0.0008376400000000, 0.0010041100000000, 0.0005663800000000 ] - [ -0.0003198100000000, 0.0031867300000000, -0.0004438100000000 ] - [ -0.0004650800000000, 0.0032846500000000, -0.0008135700000000 ] - [ 0.0026976100000000, -0.0053443100000000, 0.0019831300000000 ] - [ -0.0007149300000000, -0.0033227300000000, 0.0000977200000000 ] - [ -0.0001925600000000, 0.0011682200000000, -0.0009830300000000 ] - [ -0.0003061600000000, 0.0013822000000000, -0.0008339100000000 ] - [ -0.0006232000000000, 0.0042811600000000, 0.0008330900000000 ] - [ 0.0003965000000000, 0.0007478100000000, 0.0002388400000000 ] - [ 0.0005898700000000, -0.0008852800000000, -0.0001021500000000 ] - [ 0.0000769600000000, -0.0006848100000000, -0.0000231200000000 ] - [ -0.0000122200000000, -0.0008868300000000, 0.0006044400000000 ] - [ -0.0002723700000000, -0.0006799800000000, 0.0001451800000000 ] - [ 0.0000413200000000, -0.0021471600000000, 0.0012601700000000 ] - [ 0.0008590000000000, -0.0023292300000000, 0.0019688900000000 ] - [ -0.0004887500000000, -0.0010039600000000, -0.0034098300000000 ] - [ 0.0004744900000000, 0.0017563500000000, 0.0006135700000000 ] - [ -0.0009660900000000, 0.0015052600000000, -0.0000735100000000 ] - [ 0.0008326400000000, 0.0017882700000000, 0.0012369700000000 ] - [ -0.0004940600000000, -0.0021179300000000, -0.0023040700000000 ] - [ -0.0006498100000000, -0.0020541200000000, -0.0017100400000000 ] - [ -0.0002409700000000, -0.0075184000000000, -0.0497129700000000 ] - [ 0.0002643400000000, 0.0006983900000000, -0.0002923000000000 ] - [ 0.0010460300000000, -0.0055418200000000, 0.0062716200000000 ] - [ 0.0014026500000000, -0.0012162300000000, 0.0012333400000000 ] - [ 0.0050745800000000, 0.0002035300000000, 0.0019956900000000 ] - [ -0.0034713300000000, 0.0000336900000000, 0.0025541100000000 ] - [ -0.0010263200000000, 0.0009949000000000, 0.0021646000000000 ] - [ -0.0013304200000000, 0.0011121600000000, -0.0005529100000000 ] - [ -0.0003621600000000, 0.0045945200000000, 0.0127535100000000 ] - [ -0.0002380400000000, -0.0007782900000000, -0.0001096000000000 ] - [ 0.0001640200000000, -0.0007006100000000, 0.0010141300000000 ] - [ 0.0001474700000000, -0.0007698500000000, 0.0010118900000000 ] - [ -0.0044963800000000, 0.0008104000000000, 0.0015369400000000 ] - [ 0.0054234900000000, 0.0007866600000000, 0.0032971100000000 ] - [ 0.0020024500000000, 0.0005219000000000, -0.0031403600000000 ] - [ -0.0039595900000000, 0.0003183000000000, -0.0029448600000000 ] - [ -0.0000739600000000, 0.0010548000000000, -0.0007796500000000 ] - [ 0.0003555200000000, 0.0009511100000000, -0.0007613900000000 ] - [ 0.0004349100000000, -0.0007268600000000, 0.0016349700000000 ] - [ 0.0023744500000000, -0.0008723400000000, 0.0018627200000000 ] - [ 0.0012270700000000, 0.0013430700000000, 0.0010410500000000 ] - [ 0.0012834000000000, 0.0011650100000000, 0.0008099500000000 ] - [ -0.0013228500000000, 0.0010120600000000, -0.0004512400000000 ] - [ -0.0012024700000000, 0.0010667200000000, -0.0003308700000000 ] - [ 0.0006570800000000, -0.0008996500000000, -0.0000701400000000 ] - [ -0.0006412400000000, -0.0009618300000000, -0.0002025200000000 ] - [ -0.0000088400000000, -0.0009269700000000, 0.0020022100000000 ] - [ 0.0001488300000000, -0.0008198300000000, 0.0004273500000000 ] - [ -0.0002865700000000, 0.0019991600000000, -0.0000916700000000 ] - [ -0.0000582400000000, 0.0009297300000000, -0.0000151000000000 ] - [ -0.0016260500000000, -0.0046203500000000, -0.0047940700000000 ] - [ -0.0012885600000000, -0.0010822200000000, -0.0014220100000000 ] - [ 0.0001538700000000, 0.0197544600000000, 0.0109526400000000 ] - [ -0.0001017200000000, 0.0000367700000000, -0.0006289100000000 ] - [ -0.0015227200000000, 0.0001318800000000, -0.0015186200000000 ] - [ 0.0033531000000000, -0.0007746000000000, -0.0036972000000000 ] - [ 0.0003458700000000, 0.0001948700000000, 0.0017339500000000 ] - [ 0.0003619200000000, 0.0000402400000000, 0.0013678700000000 ] - [ -0.0003168800000000, 0.0006550400000000, -0.0000734300000000 ] - [ -0.0008958100000000, 0.0015626100000000, -0.0002539600000000 ] - [ -0.0008255800000000, -0.0000829800000000, -0.0006560000000000 ] - [ 0.0006172600000000, -0.0003015600000000, 0.0003050000000000 ] - [ -0.0002416500000000, -0.0019044200000000, -0.0074990800000000 ] - [ 0.0006054100000000, 0.0000910300000000, -0.0001180200000000 ] - [ 0.0016565900000000, -0.0005225200000000, 0.0024379600000000 ] - [ -0.0011198200000000, 0.0001608100000000, 0.0027166200000000 ] - [ 0.0005822300000000, -0.0060122400000000, 0.0094467200000000 ] - [ -0.0006249300000000, -0.0001747400000000, -0.0007094900000000 ]- atom: 49 displacement: [ 0.0003964523333656, 0.0000000000000000, -0.0099921381869632 ] forces: - [ -0.0002505600000000, -0.0007657000000000, 0.0009477100000000 ] - [ -0.0006843100000000, -0.0009090800000000, 0.0006081700000000 ] - [ -0.0000000400000000, 0.0008900800000000, -0.0003702000000000 ] - [ 0.0057172600000000, 0.0042247700000000, -0.0033461900000000 ] - [ 0.0031715100000000, 0.0039196600000000, 0.0034463600000000 ] - [ -0.0004958300000000, 0.0031605100000000, 0.0002825100000000 ] - [ -0.0001937900000000, -0.0033578100000000, -0.0005006400000000 ] - [ 0.0010062200000000, -0.0096685200000000, -0.0030182300000000 ] - [ -0.0002154200000000, 0.0003593600000000, 0.0014817200000000 ] - [ -0.0002932500000000, 0.0005469800000000, 0.0002556000000000 ] - [ 0.0010946300000000, 0.0015325800000000, 0.0005454400000000 ] - [ -0.0018439900000000, 0.0029028600000000, 0.0017071600000000 ] - [ -0.0018804100000000, 0.0047631300000000, 0.0077548600000000 ] - [ 0.0009514500000000, -0.0003914300000000, 0.0001173800000000 ] - [ -0.0009062100000000, -0.0011964900000000, -0.0070428900000000 ] - [ -0.0009174100000000, -0.0024978100000000, -0.0030606000000000 ] - [ 0.0021822000000000, -0.0018377000000000, -0.0077982400000000 ] - [ 0.0005639600000000, -0.0019355900000000, 0.0006477100000000 ] - [ -0.0000428100000000, 0.0012145100000000, 0.0016111200000000 ] - [ 0.0007938500000000, 0.0020890200000000, 0.0021949200000000 ] - [ -0.0009730300000000, 0.0021748800000000, -0.0107864400000000 ] - [ -0.0007173000000000, 0.0021707400000000, -0.0017805500000000 ] - [ -0.0010415000000000, -0.0011379700000000, 0.0009047300000000 ] - [ 0.0002997100000000, -0.0011099600000000, 0.0009417000000000 ] - [ 0.0002377600000000, -0.0011010600000000, 0.0000473400000000 ] - [ -0.0044719200000000, -0.0011029700000000, 0.0034363200000000 ] - [ 0.0010240600000000, -0.0010477800000000, -0.0011975600000000 ] - [ 0.0008409400000000, 0.0010270000000000, -0.0005703800000000 ] - [ 0.0003197400000000, 0.0033434300000000, 0.0004428000000000 ] - [ 0.0004672100000000, 0.0032481700000000, 0.0008136200000000 ] - [ -0.0026776400000000, -0.0011875100000000, -0.0019445100000000 ] - [ 0.0007143900000000, -0.0032090800000000, -0.0000959100000000 ] - [ -0.0004479300000000, 0.0003042000000000, 0.0006934100000000 ] - [ -0.0003403600000000, 0.0000833400000000, 0.0005467000000000 ] - [ 0.0012722600000000, -0.0028221000000000, -0.0005380300000000 ] - [ 0.0002456400000000, 0.0007218000000000, 0.0000487600000000 ] - [ 0.0000520600000000, -0.0005903700000000, 0.0003963600000000 ] - [ 0.0005670300000000, -0.0007906600000000, 0.0003172300000000 ] - [ -0.0006226800000000, -0.0006089800000000, -0.0008946700000000 ] - [ -0.0003714200000000, -0.0007941500000000, -0.0004378100000000 ] - [ 0.0009939500000000, -0.0016562600000000, 0.0009103900000000 ] - [ 0.0001822800000000, -0.0014733400000000, 0.0002082600000000 ] - [ 0.0015245800000000, 0.0047983300000000, 0.0055700000000000 ] - [ 0.0005672200000000, 0.0020522800000000, 0.0015845200000000 ] - [ -0.0000780300000000, 0.0023088400000000, -0.0021380700000000 ] - [ -0.0018793100000000, 0.0020116800000000, -0.0034310300000000 ] - [ -0.0005464200000000, -0.0016809400000000, 0.0001218000000000 ] - [ -0.0003904000000000, -0.0017484000000000, -0.0004709000000000 ] - [ 0.0003930600000000, 0.0087401200000000, 0.0505814700000000 ] - [ 0.0000143200000000, 0.0009519700000000, 0.0004505600000000 ] - [ 0.0015690900000000, 0.0032493400000000, -0.0041907100000000 ] - [ 0.0012178600000000, -0.0010269300000000, 0.0007928100000000 ] - [ -0.0024932400000000, 0.0020484100000000, 0.0000325100000000 ] - [ 0.0061298900000000, 0.0022188200000000, -0.0005344000000000 ] - [ -0.0015978400000000, 0.0012485100000000, -0.0041844900000000 ] - [ -0.0012899600000000, 0.0011293300000000, -0.0014781100000000 ] - [ 0.0000949800000000, -0.0063267700000000, -0.0130779900000000 ] - [ -0.0000322300000000, -0.0008735300000000, -0.0000444800000000 ] - [ 0.0001064800000000, -0.0009517400000000, -0.0008582000000000 ] - [ 0.0001285200000000, -0.0008828600000000, -0.0008589200000000 ] - [ 0.0041866900000000, 0.0008416100000000, -0.0016833900000000 ] - [ -0.0056509900000000, 0.0008597900000000, -0.0034474500000000 ] - [ -0.0045846900000000, -0.0027371600000000, 0.0011426300000000 ] - [ 0.0013183500000000, -0.0025487000000000, 0.0009395700000000 ] - [ 0.0003484800000000, 0.0005948200000000, 0.0009365800000000 ] - [ -0.0000871100000000, 0.0007014200000000, 0.0009204300000000 ] - [ 0.0021826300000000, -0.0015116200000000, 0.0003895400000000 ] - [ 0.0002507700000000, -0.0013662300000000, 0.0001618500000000 ] - [ 0.0013946400000000, 0.0009044400000000, 0.0010022700000000 ] - [ 0.0013396300000000, 0.0010768600000000, 0.0012219000000000 ] - [ -0.0013000200000000, 0.0012289700000000, -0.0015793900000000 ] - [ -0.0014171300000000, 0.0011765200000000, -0.0017025900000000 ] - [ -0.0009323500000000, -0.0007505100000000, -0.0000824600000000 ] - [ 0.0003691900000000, -0.0006877500000000, 0.0000486100000000 ] - [ 0.0002792400000000, -0.0007243200000000, -0.0018440700000000 ] - [ 0.0001259300000000, -0.0008309600000000, -0.0002726200000000 ] - [ 0.0000141600000000, -0.0003427300000000, -0.0000735400000000 ] - [ -0.0002148500000000, 0.0007207100000000, -0.0001435300000000 ] - [ -0.0009998100000000, 0.0023463000000000, 0.0027899400000000 ] - [ -0.0013295600000000, -0.0011596600000000, -0.0006039400000000 ] - [ -0.0010003900000000, -0.0196698500000000, -0.0121378000000000 ] - [ -0.0007179800000000, -0.0001823900000000, -0.0006961800000000 ] - [ 0.0023848300000000, -0.0003333900000000, 0.0028100600000000 ] - [ -0.0025398800000000, 0.0005895700000000, 0.0049968100000000 ] - [ 0.0004765800000000, -0.0000542500000000, -0.0004191800000000 ] - [ 0.0004646400000000, 0.0001067900000000, -0.0000579500000000 ] - [ -0.0005086100000000, -0.0005154300000000, -0.0012314800000000 ] - [ 0.0000734700000000, -0.0014309500000000, -0.0010572100000000 ] - [ 0.0000027000000000, -0.0000685400000000, -0.0006675300000000 ] - [ -0.0014494000000000, 0.0001518200000000, -0.0016260500000000 ] - [ 0.0010476200000000, 0.0018822000000000, 0.0087539000000000 ] - [ 0.0002205000000000, -0.0002392100000000, 0.0014348000000000 ] - [ -0.0008357400000000, 0.0006746300000000, -0.0011260200000000 ] - [ 0.0019527200000000, -0.0000106000000000, -0.0014080800000000 ] - [ -0.0014166000000000, 0.0062323600000000, -0.0108822600000000 ] - [ -0.0001965200000000, 0.0003243100000000, -0.0005979600000000 ]- atom: 51 displacement: [ 0.0099999550105236, 0.0000000000000000, -0.0000299964582062 ] forces: - [ 0.0012090300000000, -0.0009510700000000, 0.0000162700000000 ] - [ -0.0004867500000000, -0.0010055000000000, -0.0001944800000000 ] - [ -0.0008925600000000, 0.0011298400000000, 0.0000325300000000 ] - [ 0.0008347900000000, 0.0010757400000000, -0.0000373400000000 ] - [ 0.0008191600000000, 0.0031770000000000, 0.0004053000000000 ] - [ -0.0006534800000000, 0.0033157900000000, -0.0004021700000000 ] - [ -0.0038956800000000, -0.0031573000000000, -0.0029394000000000 ] - [ 0.0068969900000000, -0.0022387400000000, 0.0029140200000000 ] - [ 0.0065490300000000, 0.0011091800000000, -0.0000375300000000 ] - [ -0.0019157300000000, 0.0004498000000000, 0.0002087500000000 ] - [ 0.0002424500000000, 0.0004997200000000, 0.0001622800000000 ] - [ 0.0003609800000000, 0.0008861600000000, 0.0000402600000000 ] - [ 0.0070131300000000, -0.0038369000000000, 0.0003555700000000 ] - [ -0.0013511700000000, -0.0013709200000000, 0.0001994200000000 ] - [ -0.0001890900000000, -0.0000964500000000, -0.0006949200000000 ] - [ -0.0006449700000000, -0.0013393800000000, 0.0001819200000000 ] - [ 0.0006896700000000, -0.0020407400000000, 0.0011214500000000 ] - [ 0.0003190700000000, -0.0018659800000000, 0.0010086000000000 ] - [ 0.0021130600000000, -0.0000867000000000, 0.0004946700000000 ] - [ -0.0090290900000000, 0.0045839300000000, 0.0028750500000000 ] - [ 0.0001193500000000, 0.0020693000000000, -0.0010629400000000 ] - [ -0.0009457600000000, 0.0018879400000000, -0.0011622600000000 ] - [ -0.0010056500000000, -0.0002846900000000, 0.0001624900000000 ] - [ -0.0010359600000000, -0.0038042400000000, -0.0024874900000000 ] - [ -0.0007041600000000, -0.0009802000000000, 0.0003434700000000 ] - [ 0.0008665100000000, -0.0010839000000000, -0.0004106800000000 ] - [ 0.0099317400000000, -0.0004713500000000, -0.0068227400000000 ] - [ -0.0045068200000000, 0.0010773400000000, 0.0028193600000000 ] - [ -0.0003319100000000, 0.0032678400000000, 0.0000276000000000 ] - [ 0.0001271300000000, 0.0033507400000000, 0.0000104200000000 ] - [ 0.0001967900000000, -0.0033548900000000, -0.0001210400000000 ] - [ -0.0003899400000000, -0.0031015400000000, 0.0000165800000000 ] - [ -0.0000150600000000, 0.0004480500000000, 0.0000570100000000 ] - [ -0.0005555400000000, 0.0008035600000000, -0.0003317700000000 ] - [ 0.0005366700000000, 0.0006647300000000, 0.0001584700000000 ] - [ 0.0001112800000000, 0.0007604600000000, 0.0000643400000000 ] - [ -0.0011220200000000, -0.0042920200000000, 0.0007651400000000 ] - [ -0.0003568700000000, 0.0024841500000000, 0.0000996500000000 ] - [ 0.0007591500000000, -0.0008554100000000, -0.0000348300000000 ] - [ -0.0009453500000000, -0.0005698200000000, -0.0003699100000000 ] - [ 0.0005637400000000, -0.0018407900000000, 0.0006648700000000 ] - [ 0.0004670000000000, -0.0018564900000000, 0.0012389200000000 ] - [ 0.0011435800000000, 0.0022284300000000, 0.0018187600000000 ] - [ -0.0000016900000000, 0.0017069900000000, 0.0009307600000000 ] - [ -0.0005826900000000, 0.0018713300000000, -0.0013728500000000 ] - [ -0.0004560100000000, 0.0019485500000000, -0.0009630800000000 ] - [ 0.0053982400000000, -0.0008312100000000, -0.0003777000000000 ] - [ -0.0020238700000000, -0.0017374500000000, -0.0015744700000000 ] - [ -0.0013303800000000, 0.0012926400000000, -0.0002481000000000 ] - [ 0.0007755400000000, 0.0006739200000000, 0.0001936400000000 ] - [ -0.0547847300000000, 0.0012317100000000, -0.0005022100000000 ] - [ 0.0046255100000000, -0.0009093400000000, 0.0009768800000000 ] - [ 0.0013190800000000, 0.0010877000000000, 0.0011327700000000 ] - [ 0.0013165400000000, 0.0011855100000000, 0.0009765800000000 ] - [ -0.0044009000000000, 0.0022151200000000, -0.0007017400000000 ] - [ -0.0005891400000000, 0.0010828500000000, -0.0009139600000000 ] - [ -0.0003604100000000, -0.0008041000000000, 0.0001842700000000 ] - [ 0.0001258600000000, -0.0008235300000000, -0.0000902200000000 ] - [ 0.0024472400000000, -0.0023528000000000, -0.0046170000000000 ] - [ 0.0026036500000000, 0.0002658800000000, 0.0039841600000000 ] - [ 0.0080632500000000, -0.0076987100000000, 0.0035291600000000 ] - [ 0.0061749700000000, 0.0066284400000000, -0.0024765000000000 ] - [ -0.0010797600000000, -0.0012737900000000, -0.0000047300000000 ] - [ -0.0009702200000000, -0.0010696000000000, -0.0018095100000000 ] - [ 0.0003141300000000, 0.0015016200000000, 0.0011420300000000 ] - [ 0.0002193300000000, 0.0002713700000000, -0.0007974100000000 ] - [ 0.0012571500000000, -0.0005355900000000, 0.0008757700000000 ] - [ 0.0012511900000000, -0.0016817600000000, 0.0010896800000000 ] - [ 0.0011730000000000, 0.0010654100000000, 0.0010592800000000 ] - [ 0.0014972700000000, 0.0011221100000000, 0.0010890700000000 ] - [ -0.0008212000000000, 0.0034295500000000, -0.0033700700000000 ] - [ -0.0005417400000000, -0.0005701900000000, 0.0009972900000000 ] - [ -0.0001601700000000, -0.0008684600000000, -0.0000923900000000 ] - [ -0.0001262000000000, -0.0007849500000000, 0.0000270300000000 ] - [ -0.0002548500000000, -0.0009535600000000, -0.0000226700000000 ] - [ 0.0006011200000000, -0.0008302000000000, 0.0000699100000000 ] - [ -0.0033137600000000, 0.0003100100000000, -0.0005002200000000 ] - [ 0.0016287300000000, 0.0007099000000000, 0.0000148000000000 ] - [ -0.0015905000000000, -0.0011609200000000, -0.0009715300000000 ] - [ -0.0010183900000000, -0.0010449800000000, -0.0009526600000000 ] - [ -0.0008903200000000, -0.0011980800000000, -0.0009362800000000 ] - [ 0.0001696300000000, 0.0003940300000000, -0.0007713900000000 ] - [ 0.0005443900000000, -0.0005443700000000, 0.0007256000000000 ] - [ 0.0002890500000000, 0.0003609200000000, 0.0007080300000000 ] - [ -0.0047466600000000, -0.0016794700000000, 0.0016119500000000 ] - [ 0.0012916900000000, 0.0006142500000000, 0.0008650900000000 ] - [ -0.0005832700000000, 0.0002522200000000, -0.0004421300000000 ] - [ -0.0004252800000000, -0.0001566000000000, -0.0006035100000000 ] - [ 0.0189531400000000, 0.0130216000000000, 0.0128854700000000 ] - [ 0.0132241100000000, -0.0081393000000000, -0.0116657500000000 ] - [ -0.0085899700000000, -0.0025870300000000, -0.0000762400000000 ] - [ 0.0037517700000000, 0.0007799000000000, 0.0006115400000000 ] - [ 0.0002595300000000, -0.0002122100000000, -0.0002858800000000 ] - [ 0.0003526000000000, 0.0004292300000000, 0.0015579700000000 ] - [ -0.0010067100000000, 0.0000595400000000, -0.0006587800000000 ] - [ 0.0001243600000000, 0.0001512500000000, -0.0005934500000000 ]- atom: 51 displacement: [ -0.0099999550105236, 0.0000000000000000, 0.0000299964582062 ] forces: - [ -0.0012320600000000, -0.0010789200000000, -0.0000085900000000 ] - [ 0.0004953100000000, -0.0010255800000000, 0.0001882700000000 ] - [ 0.0008892600000000, 0.0008969000000000, -0.0000259000000000 ] - [ -0.0008122100000000, 0.0009547700000000, 0.0000245700000000 ] - [ -0.0008285500000000, 0.0033564800000000, -0.0004068800000000 ] - [ 0.0006549800000000, 0.0032133000000000, 0.0004019100000000 ] - [ 0.0039192800000000, -0.0033829100000000, 0.0029520400000000 ] - [ -0.0067229800000000, -0.0043326200000000, -0.0030761200000000 ] - [ -0.0071617400000000, 0.0003704100000000, -0.0001969000000000 ] - [ 0.0012748300000000, 0.0010273300000000, -0.0005003800000000 ] - [ 0.0003987200000000, 0.0009755400000000, 0.0001258100000000 ] - [ 0.0002862200000000, 0.0005928800000000, 0.0002582500000000 ] - [ -0.0063396200000000, 0.0023988800000000, -0.0000887800000000 ] - [ 0.0019865400000000, -0.0001094600000000, 0.0000902800000000 ] - [ -0.0004587000000000, -0.0013844500000000, 0.0004049600000000 ] - [ 0.0000046300000000, -0.0001361400000000, -0.0004681800000000 ] - [ 0.0003519900000000, -0.0017620100000000, 0.0010678300000000 ] - [ 0.0007208700000000, -0.0019360100000000, 0.0011759600000000 ] - [ -0.0018073700000000, 0.0038103100000000, 0.0017711000000000 ] - [ 0.0100204000000000, -0.0007610800000000, -0.0007007100000000 ] - [ -0.0011627800000000, 0.0017323500000000, -0.0011209800000000 ] - [ -0.0000924200000000, 0.0019134200000000, -0.0010209000000000 ] - [ -0.0000362400000000, -0.0035378500000000, -0.0023641100000000 ] - [ -0.0000009500000000, -0.0000130400000000, 0.0002895200000000 ] - [ 0.0007038000000000, -0.0010512500000000, -0.0003438800000000 ] - [ -0.0008580800000000, -0.0009440900000000, 0.0004114300000000 ] - [ -0.0099989800000000, 0.0024818300000000, 0.0067667400000000 ] - [ 0.0044893300000000, 0.0009518700000000, -0.0028021900000000 ] - [ 0.0003300400000000, 0.0032609300000000, -0.0000307700000000 ] - [ -0.0001121200000000, 0.0031700700000000, 0.0000034200000000 ] - [ -0.0002202800000000, -0.0031687500000000, 0.0001037100000000 ] - [ 0.0003954300000000, -0.0034307500000000, -0.0000123400000000 ] - [ -0.0006345300000000, 0.0010263400000000, -0.0003487100000000 ] - [ -0.0000845800000000, 0.0006681900000000, 0.0000416300000000 ] - [ 0.0001034000000000, 0.0008102000000000, 0.0001334600000000 ] - [ 0.0005347200000000, 0.0007100700000000, 0.0002257400000000 ] - [ 0.0017733400000000, 0.0028470200000000, -0.0004855900000000 ] - [ 0.0010017500000000, -0.0039365200000000, 0.0001937600000000 ] - [ -0.0014041600000000, -0.0006170900000000, -0.0002534000000000 ] - [ 0.0003023900000000, -0.0008971400000000, 0.0000835100000000 ] - [ 0.0004753600000000, -0.0019626000000000, 0.0015214700000000 ] - [ 0.0005773600000000, -0.0019524700000000, 0.0009565700000000 ] - [ -0.0000967800000000, 0.0015864400000000, 0.0003859700000000 ] - [ 0.0010445400000000, 0.0021007600000000, 0.0012598400000000 ] - [ -0.0004608600000000, 0.0019370700000000, -0.0008195500000000 ] - [ -0.0005840100000000, 0.0018546900000000, -0.0012223000000000 ] - [ -0.0064513500000000, -0.0029862500000000, -0.0018433000000000 ] - [ 0.0009783700000000, -0.0020668600000000, -0.0006158300000000 ] - [ 0.0016004300000000, 0.0003542300000000, 0.0004232400000000 ] - [ -0.0005040800000000, 0.0009796200000000, -0.0000409900000000 ] - [ 0.0582318000000000, -0.0032067600000000, 0.0030003900000000 ] - [ -0.0019941400000000, -0.0013353500000000, 0.0010567700000000 ] - [ 0.0013038000000000, 0.0011542900000000, 0.0008954800000000 ] - [ 0.0013022700000000, 0.0010536000000000, 0.0010502100000000 ] - [ 0.0017723700000000, -0.0000365800000000, -0.0013696300000000 ] - [ -0.0020338200000000, 0.0011599900000000, -0.0011108000000000 ] - [ 0.0000922300000000, -0.0008484900000000, -0.0003507100000000 ] - [ -0.0004006700000000, -0.0008271200000000, -0.0000677500000000 ] - [ -0.0021943400000000, 0.0007142900000000, 0.0048172400000000 ] - [ -0.0023204700000000, -0.0019026800000000, -0.0037789700000000 ] - [ -0.0083967300000000, 0.0094495400000000, -0.0037297200000000 ] - [ -0.0064065100000000, -0.0049191200000000, 0.0022947500000000 ] - [ -0.0015377600000000, -0.0009669500000000, -0.0020281500000000 ] - [ -0.0016531400000000, -0.0011713000000000, -0.0002247500000000 ] - [ -0.0000343000000000, 0.0001445300000000, -0.0009920300000000 ] - [ 0.0000493400000000, 0.0013782600000000, 0.0009487800000000 ] - [ 0.0013710100000000, -0.0017115600000000, 0.0011534100000000 ] - [ 0.0013637200000000, -0.0005621700000000, 0.0009392200000000 ] - [ 0.0014501500000000, 0.0011765600000000, 0.0009660300000000 ] - [ 0.0011229700000000, 0.0011194800000000, 0.0009366200000000 ] - [ -0.0018070100000000, -0.0012111200000000, 0.0013631500000000 ] - [ -0.0020749100000000, 0.0027959500000000, -0.0030086000000000 ] - [ -0.0001109400000000, -0.0007821600000000, -0.0000641300000000 ] - [ -0.0001503100000000, -0.0008643800000000, -0.0001845200000000 ] - [ 0.0005292900000000, -0.0006924700000000, 0.0001755900000000 ] - [ -0.0003279200000000, -0.0008208500000000, 0.0000881900000000 ] - [ 0.0030361600000000, 0.0013689700000000, 0.0003557100000000 ] - [ -0.0019055000000000, 0.0009389800000000, -0.0001689000000000 ] - [ -0.0010309600000000, -0.0010814700000000, -0.0010551300000000 ] - [ -0.0016034200000000, -0.0011983300000000, -0.0010778100000000 ] - [ 0.0000585000000000, 0.0010019700000000, -0.0003617500000000 ] - [ -0.0009966000000000, -0.0005366200000000, -0.0005472800000000 ] - [ 0.0002926400000000, 0.0004017100000000, 0.0005951500000000 ] - [ 0.0005274400000000, -0.0005066800000000, 0.0006075400000000 ] - [ 0.0055761500000000, 0.0019098200000000, -0.0004256800000000 ] - [ -0.0004674500000000, -0.0004680100000000, 0.0004533800000000 ] - [ -0.0002344800000000, -0.0001057300000000, -0.0008734800000000 ] - [ -0.0004117500000000, 0.0003072900000000, -0.0007189000000000 ] - [ -0.0201560500000000, -0.0133949200000000, -0.0143345000000000 ] - [ -0.0138421000000000, 0.0078694100000000, 0.0101963200000000 ] - [ 0.0094227700000000, 0.0024610500000000, 0.0014290200000000 ] - [ -0.0029289700000000, -0.0009360200000000, 0.0006928600000000 ] - [ 0.0005714600000000, 0.0003660200000000, 0.0016093700000000 ] - [ 0.0004652500000000, -0.0002783100000000, -0.0002410500000000 ] - [ 0.0001830000000000, 0.0000884700000000, -0.0006565900000000 ] - [ -0.0009499000000000, -0.0000031400000000, -0.0007180600000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014724200000000, -0.0009477300000000, 0.0010994400000000 ] - [ 0.0001935100000000, -0.0009714800000000, -0.0000860500000000 ] - [ 0.0007422100000000, 0.0008093800000000, -0.0001191000000000 ] - [ -0.0034999500000000, 0.0002170800000000, 0.0024001400000000 ] - [ 0.0002923700000000, 0.0033355500000000, -0.0004987300000000 ] - [ -0.0002619500000000, 0.0035045700000000, -0.0002735100000000 ] - [ -0.0008457900000000, -0.0026341100000000, -0.0006637500000000 ] - [ 0.0007824400000000, 0.0018933200000000, 0.0004542300000000 ] - [ 0.0007794900000000, 0.0124509500000000, -0.0001368600000000 ] - [ -0.0003054900000000, 0.0013745300000000, -0.0000485300000000 ] - [ 0.0001436700000000, 0.0015516900000000, 0.0001565600000000 ] - [ 0.0003745700000000, 0.0013095800000000, 0.0000972600000000 ] - [ -0.0042429900000000, 0.0111803900000000, -0.0004968600000000 ] - [ -0.0002070900000000, -0.0004647000000000, 0.0000876200000000 ] - [ 0.0003851200000000, 0.0001792300000000, 0.0013294100000000 ] - [ -0.0006418100000000, 0.0002007100000000, 0.0002417200000000 ] - [ 0.0004419500000000, -0.0017950900000000, 0.0016478000000000 ] - [ 0.0006167100000000, -0.0016592600000000, 0.0011562600000000 ] - [ 0.0000242500000000, 0.0091493800000000, 0.0021448500000000 ] - [ 0.0014529000000000, 0.0046341100000000, 0.0014936600000000 ] - [ -0.0004872100000000, 0.0032919300000000, -0.0018427000000000 ] - [ -0.0006175600000000, 0.0023648700000000, -0.0014446100000000 ] - [ 0.0006209400000000, -0.0026929900000000, -0.0027986600000000 ] - [ -0.0023480800000000, -0.0031037800000000, -0.0025774200000000 ] - [ 0.0003627400000000, -0.0010329500000000, -0.0001916500000000 ] - [ 0.0002219900000000, -0.0012874000000000, -0.0006490700000000 ] - [ -0.0015801500000000, 0.0035281500000000, -0.0033666100000000 ] - [ 0.0008271900000000, 0.0011257000000000, -0.0006219300000000 ] - [ -0.0003094300000000, 0.0030605300000000, 0.0000103600000000 ] - [ 0.0011282900000000, 0.0031348500000000, 0.0013699700000000 ] - [ 0.0026664600000000, -0.0055927200000000, 0.0025720400000000 ] - [ -0.0002354700000000, -0.0038332600000000, -0.0002130400000000 ] - [ -0.0006116500000000, -0.0008060500000000, 0.0000252400000000 ] - [ -0.0004574800000000, -0.0005394900000000, 0.0000690800000000 ] - [ 0.0003844900000000, -0.0000834800000000, 0.0001970200000000 ] - [ 0.0003612500000000, 0.0002548700000000, 0.0001231800000000 ] - [ -0.0005340900000000, -0.0016937800000000, -0.0000256700000000 ] - [ 0.0032151300000000, -0.0022805700000000, -0.0007808800000000 ] - [ -0.0000277700000000, -0.0017681400000000, -0.0007774300000000 ] - [ -0.0002337900000000, -0.0014774100000000, -0.0003590600000000 ] - [ 0.0004317300000000, -0.0023674500000000, 0.0011652900000000 ] - [ 0.0006052700000000, -0.0022252200000000, 0.0012158900000000 ] - [ -0.0005942100000000, -0.0030828700000000, -0.0028651100000000 ] - [ 0.0005507300000000, 0.0012973800000000, 0.0008933400000000 ] - [ -0.0002588100000000, 0.0010465700000000, -0.0003497000000000 ] - [ -0.0004883700000000, 0.0012201800000000, -0.0004507000000000 ] - [ -0.0005327700000000, -0.0009189800000000, 0.0056184800000000 ] - [ -0.0004352300000000, -0.0020054700000000, -0.0009092600000000 ] - [ 0.0006990900000000, 0.0004477900000000, -0.0043084400000000 ] - [ 0.0000515000000000, 0.0001973700000000, -0.0000196100000000 ] - [ 0.0036873800000000, -0.0709487000000000, -0.0011518600000000 ] - [ 0.0015228900000000, -0.0017524700000000, 0.0008417300000000 ] - [ 0.0012436900000000, 0.0007114600000000, 0.0007090200000000 ] - [ 0.0013437000000000, 0.0007104600000000, 0.0008871900000000 ] - [ -0.0001489700000000, 0.0105018800000000, 0.0094112800000000 ] - [ -0.0013490500000000, 0.0007363400000000, -0.0008842100000000 ] - [ -0.0001352300000000, -0.0017128900000000, -0.0002077100000000 ] - [ -0.0001117600000000, -0.0012815000000000, -0.0000864400000000 ] - [ -0.0012727000000000, -0.0020674100000000, 0.0011125600000000 ] - [ 0.0010133000000000, -0.0017698600000000, 0.0010339200000000 ] - [ -0.0089094900000000, 0.0028097100000000, -0.0020637900000000 ] - [ 0.0059187500000000, 0.0015273200000000, -0.0012775600000000 ] - [ -0.0011558900000000, -0.0021652300000000, -0.0008329000000000 ] - [ -0.0013635100000000, -0.0016059000000000, -0.0009067900000000 ] - [ 0.0001568600000000, 0.0019720800000000, 0.0003273500000000 ] - [ 0.0001839400000000, 0.0014585100000000, 0.0004725200000000 ] - [ 0.0007485900000000, 0.0002849700000000, 0.0012368000000000 ] - [ 0.0019016400000000, 0.0002831000000000, 0.0008920500000000 ] - [ 0.0013661400000000, 0.0016585000000000, 0.0009498500000000 ] - [ 0.0013096800000000, 0.0014536500000000, 0.0010659800000000 ] - [ 0.0009990900000000, 0.0023927100000000, -0.0019104100000000 ] - [ -0.0029910100000000, 0.0018656000000000, -0.0019777700000000 ] - [ -0.0001343900000000, -0.0002544100000000, -0.0001869700000000 ] - [ -0.0001865300000000, -0.0001719900000000, -0.0001347700000000 ] - [ 0.0000592000000000, 0.0016061200000000, -0.0001375900000000 ] - [ 0.0001924400000000, -0.0002974200000000, 0.0000366200000000 ] - [ -0.0005867900000000, 0.0143034000000000, 0.0033679900000000 ] - [ -0.0003826600000000, 0.0014729300000000, -0.0001271000000000 ] - [ -0.0012721900000000, -0.0004748000000000, -0.0015205400000000 ] - [ -0.0013877600000000, -0.0007032200000000, -0.0010518500000000 ] - [ 0.0023977500000000, 0.0128219400000000, -0.0033162100000000 ] - [ -0.0006352400000000, 0.0001558800000000, -0.0004757700000000 ] - [ -0.0009505200000000, 0.0000912800000000, -0.0008545500000000 ] - [ 0.0018616100000000, -0.0001102400000000, -0.0004560100000000 ] - [ -0.0013929300000000, -0.0046224600000000, -0.0179077000000000 ] - [ 0.0004447800000000, -0.0002451600000000, 0.0005572700000000 ] - [ 0.0005105900000000, -0.0000551000000000, -0.0010225800000000 ] - [ -0.0008632200000000, -0.0005164800000000, -0.0008073600000000 ] - [ 0.0116836300000000, 0.0011282700000000, 0.0024084500000000 ] - [ -0.0081317600000000, -0.0004034400000000, 0.0029471700000000 ] - [ -0.0026081600000000, 0.0004675600000000, 0.0090815200000000 ] - [ 0.0003568700000000, 0.0004818100000000, 0.0012575600000000 ] - [ 0.0003838100000000, 0.0010943700000000, 0.0014419000000000 ] - [ 0.0006988200000000, 0.0008549300000000, 0.0015415800000000 ] - [ -0.0006326700000000, 0.0005525100000000, -0.0004375500000000 ] - [ -0.0005091200000000, 0.0002650700000000, -0.0005382200000000 ]- atom: 51 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014752900000000, -0.0010819300000000, -0.0010985500000000 ] - [ -0.0001915400000000, -0.0010610700000000, 0.0000858600000000 ] - [ -0.0007383400000000, 0.0012194200000000, 0.0001178300000000 ] - [ 0.0034876200000000, 0.0017955000000000, -0.0023915700000000 ] - [ -0.0002884500000000, 0.0031971500000000, 0.0004923000000000 ] - [ 0.0002589200000000, 0.0030269000000000, 0.0002697800000000 ] - [ 0.0008387100000000, -0.0038922100000000, 0.0006585000000000 ] - [ -0.0007363800000000, -0.0084202600000000, -0.0004957500000000 ] - [ -0.0014130800000000, -0.0109716700000000, -0.0000895900000000 ] - [ -0.0003391800000000, 0.0000997300000000, -0.0002384100000000 ] - [ 0.0004997400000000, -0.0000771300000000, 0.0001335800000000 ] - [ 0.0002691500000000, 0.0001696800000000, 0.0001971300000000 ] - [ 0.0046431700000000, -0.0115009200000000, 0.0004968800000000 ] - [ 0.0008468000000000, -0.0010031000000000, 0.0002014100000000 ] - [ -0.0010239400000000, -0.0016453300000000, -0.0016090300000000 ] - [ -0.0000023000000000, -0.0016618100000000, -0.0005297900000000 ] - [ 0.0005985500000000, -0.0020092600000000, 0.0005438000000000 ] - [ 0.0004243900000000, -0.0021401800000000, 0.0010250300000000 ] - [ 0.0010022000000000, -0.0053358300000000, 0.0000599700000000 ] - [ -0.0003684700000000, -0.0008305400000000, 0.0006871700000000 ] - [ -0.0005566900000000, 0.0005200000000000, -0.0003522800000000 ] - [ -0.0004231200000000, 0.0014444300000000, -0.0007479600000000 ] - [ -0.0016496600000000, -0.0011173400000000, 0.0005995400000000 ] - [ 0.0012835800000000, -0.0007071000000000, 0.0003769800000000 ] - [ -0.0003597400000000, -0.0009983100000000, 0.0001901500000000 ] - [ -0.0002172200000000, -0.0007462500000000, 0.0006390700000000 ] - [ 0.0015135700000000, -0.0015762400000000, 0.0032553700000000 ] - [ -0.0008213000000000, 0.0008992900000000, 0.0006216400000000 ] - [ 0.0003107100000000, 0.0034669100000000, -0.0000095000000000 ] - [ -0.0011274700000000, 0.0033950900000000, -0.0013699800000000 ] - [ -0.0026417200000000, -0.0009493000000000, -0.0025507300000000 ] - [ 0.0002335100000000, -0.0027013300000000, 0.0002140400000000 ] - [ -0.0000311400000000, 0.0022708500000000, -0.0003171000000000 ] - [ -0.0001879800000000, 0.0020026100000000, -0.0003590800000000 ] - [ 0.0002583200000000, 0.0015520900000000, 0.0000934700000000 ] - [ 0.0002834200000000, 0.0012118600000000, 0.0001657800000000 ] - [ 0.0011814300000000, 0.0001976900000000, 0.0003252600000000 ] - [ -0.0026125400000000, 0.0007916800000000, 0.0010858100000000 ] - [ -0.0006136500000000, 0.0002753100000000, 0.0004893100000000 ] - [ -0.0004090500000000, -0.0000009400000000, 0.0000673700000000 ] - [ 0.0006081200000000, -0.0014377600000000, 0.0010152600000000 ] - [ 0.0004366800000000, -0.0015848500000000, 0.0009731700000000 ] - [ 0.0016278100000000, 0.0068826400000000, 0.0050411900000000 ] - [ 0.0004907300000000, 0.0025072400000000, 0.0012987800000000 ] - [ -0.0007813500000000, 0.0027534600000000, -0.0018379700000000 ] - [ -0.0005531300000000, 0.0025789900000000, -0.0017325600000000 ] - [ -0.0005498500000000, -0.0032495900000000, -0.0076021400000000 ] - [ -0.0006055500000000, -0.0018035700000000, -0.0012745000000000 ] - [ -0.0004196400000000, 0.0011858400000000, 0.0044442500000000 ] - [ 0.0002195500000000, 0.0014492900000000, 0.0001759700000000 ] - [ -0.0007462400000000, 0.0677804100000000, 0.0033088200000000 ] - [ 0.0010973300000000, -0.0004944800000000, 0.0011864700000000 ] - [ 0.0013768100000000, 0.0015272500000000, 0.0013184000000000 ] - [ 0.0012772600000000, 0.0015262700000000, 0.0011424100000000 ] - [ -0.0024626300000000, -0.0081767000000000, -0.0113164200000000 ] - [ -0.0012720600000000, 0.0015004200000000, -0.0011440600000000 ] - [ -0.0001358500000000, 0.0000586300000000, 0.0000472400000000 ] - [ -0.0001619900000000, -0.0003731300000000, -0.0000703500000000 ] - [ 0.0015509900000000, 0.0003987000000000, -0.0009629800000000 ] - [ -0.0007493700000000, 0.0001035400000000, -0.0008830800000000 ] - [ 0.0085898200000000, -0.0011756500000000, 0.0018930600000000 ] - [ -0.0061586000000000, 0.0000983700000000, 0.0011129800000000 ] - [ -0.0014632000000000, -0.0000855000000000, -0.0011901400000000 ] - [ -0.0012619200000000, -0.0006391200000000, -0.0011153600000000 ] - [ 0.0001173800000000, -0.0003098500000000, -0.0001691400000000 ] - [ 0.0000869900000000, 0.0002010100000000, -0.0003175900000000 ] - [ 0.0018666600000000, -0.0025206100000000, 0.0007927000000000 ] - [ 0.0007262300000000, -0.0025225100000000, 0.0011362500000000 ] - [ 0.0012549800000000, 0.0005855900000000, 0.0010808000000000 ] - [ 0.0013113800000000, 0.0007901200000000, 0.0009643000000000 ] - [ -0.0036355600000000, -0.0001528300000000, -0.0001078600000000 ] - [ 0.0003816400000000, 0.0003825700000000, -0.0000451000000000 ] - [ -0.0001387300000000, -0.0013925300000000, 0.0000305800000000 ] - [ -0.0000871600000000, -0.0014747300000000, -0.0000201800000000 ] - [ 0.0002095800000000, -0.0032559500000000, 0.0003067400000000 ] - [ 0.0000822900000000, -0.0013500900000000, 0.0001198900000000 ] - [ 0.0003235200000000, -0.0127974700000000, -0.0035679400000000 ] - [ 0.0001136900000000, 0.0001827300000000, -0.0000292300000000 ] - [ -0.0013481300000000, -0.0017618200000000, -0.0005109200000000 ] - [ -0.0012335700000000, -0.0015349800000000, -0.0009772600000000 ] - [ -0.0032142900000000, -0.0128241400000000, 0.0019490200000000 ] - [ -0.0001914600000000, -0.0003052700000000, -0.0008393600000000 ] - [ 0.0017694400000000, -0.0002416300000000, 0.0021635800000000 ] - [ -0.0010272300000000, -0.0000409600000000, 0.0017632000000000 ] - [ 0.0022108400000000, 0.0048462200000000, 0.0192442800000000 ] - [ 0.0003791300000000, 0.0003965300000000, 0.0007531800000000 ] - [ -0.0013348800000000, 0.0002020900000000, -0.0002897800000000 ] - [ 0.0000359100000000, 0.0006682300000000, -0.0005092300000000 ] - [ -0.0125044100000000, -0.0012091500000000, -0.0037373300000000 ] - [ 0.0072826700000000, 0.0003448700000000, -0.0042685500000000 ] - [ 0.0034305400000000, -0.0005582000000000, -0.0077543900000000 ] - [ 0.0004674500000000, -0.0006302900000000, 0.0000620000000000 ] - [ 0.0004399500000000, -0.0009384200000000, -0.0001204400000000 ] - [ 0.0001261200000000, -0.0007009200000000, -0.0002196000000000 ] - [ -0.0001949100000000, -0.0004008100000000, -0.0008743100000000 ] - [ -0.0003159300000000, -0.0001156600000000, -0.0007704300000000 ]- atom: 51 displacement: [ -0.0003964523333656, 0.0000000000000000, 0.0099921381869632 ] forces: - [ 0.0047904300000000, -0.0006022600000000, -0.0040443300000000 ] - [ -0.0008099500000000, -0.0009493100000000, 0.0002010900000000 ] - [ -0.0004700500000000, 0.0010629500000000, 0.0002441600000000 ] - [ 0.0012307900000000, 0.0010804100000000, -0.0006074600000000 ] - [ 0.0003187300000000, 0.0023882400000000, -0.0006711600000000 ] - [ -0.0003964900000000, 0.0030461100000000, -0.0003287200000000 ] - [ -0.0005357000000000, -0.0032120100000000, 0.0002923700000000 ] - [ 0.0052187900000000, -0.0056572200000000, 0.0026971500000000 ] - [ -0.0003878300000000, 0.0015608900000000, 0.0079758100000000 ] - [ -0.0000620200000000, 0.0009088900000000, 0.0002179100000000 ] - [ 0.0006007800000000, -0.0001790800000000, -0.0008769700000000 ] - [ -0.0000584200000000, 0.0000697800000000, -0.0016117200000000 ] - [ 0.0006579100000000, 0.0013124000000000, 0.0057296600000000 ] - [ 0.0006729700000000, -0.0006252800000000, 0.0004848900000000 ] - [ -0.0011315600000000, 0.0001450700000000, -0.0008046400000000 ] - [ 0.0000362800000000, -0.0003136100000000, -0.0006162300000000 ] - [ 0.0005570200000000, -0.0015587400000000, -0.0005602800000000 ] - [ 0.0004508000000000, -0.0017686900000000, 0.0004412600000000 ] - [ 0.0010114900000000, 0.0040179700000000, 0.0109810300000000 ] - [ 0.0002077600000000, 0.0039525500000000, 0.0066331400000000 ] - [ -0.0008700900000000, 0.0030242300000000, -0.0046514000000000 ] - [ -0.0005771300000000, 0.0021996200000000, -0.0020787700000000 ] - [ -0.0002640100000000, -0.0022813100000000, -0.0001325800000000 ] - [ -0.0013909700000000, -0.0030551800000000, -0.0002922300000000 ] - [ 0.0003259600000000, -0.0010148000000000, -0.0002418900000000 ] - [ -0.0000388300000000, -0.0012651500000000, -0.0005848200000000 ] - [ -0.0073817000000000, -0.0033774200000000, 0.0000233500000000 ] - [ 0.0017967800000000, 0.0007922900000000, -0.0006735200000000 ] - [ 0.0005727200000000, 0.0033875700000000, 0.0001319900000000 ] - [ -0.0032240600000000, 0.0046593400000000, -0.0036352300000000 ] - [ -0.0006559700000000, -0.0029594100000000, -0.0003805600000000 ] - [ 0.0002291100000000, -0.0032896200000000, 0.0001891000000000 ] - [ 0.0002635300000000, 0.0014338700000000, -0.0000527900000000 ] - [ -0.0005441800000000, 0.0008158100000000, 0.0001395600000000 ] - [ 0.0003672800000000, 0.0007725100000000, -0.0005853700000000 ] - [ 0.0001972100000000, 0.0007389600000000, -0.0001282300000000 ] - [ 0.0002776900000000, -0.0012943500000000, 0.0010218500000000 ] - [ 0.0001253000000000, -0.0024427200000000, 0.0015831500000000 ] - [ 0.0001595700000000, -0.0032771500000000, -0.0016037000000000 ] - [ -0.0004698700000000, -0.0009250700000000, -0.0004789000000000 ] - [ 0.0001352500000000, -0.0013517600000000, -0.0008596000000000 ] - [ 0.0003740800000000, -0.0012390200000000, -0.0007003600000000 ] - [ 0.0007436100000000, 0.0029387600000000, 0.0036612300000000 ] - [ 0.0005833400000000, 0.0019951700000000, 0.0017719900000000 ] - [ -0.0006310600000000, 0.0020293800000000, -0.0020120200000000 ] - [ -0.0004764100000000, 0.0020011200000000, -0.0019901400000000 ] - [ 0.0004888100000000, 0.0036602000000000, 0.0051150700000000 ] - [ -0.0003745100000000, -0.0017266700000000, -0.0001757400000000 ] - [ -0.0001952800000000, -0.0027842000000000, 0.0052820900000000 ] - [ 0.0001528200000000, 0.0006800800000000, 0.0002973300000000 ] - [ 0.0013718600000000, -0.0032065500000000, -0.0803826100000000 ] - [ 0.0011416100000000, -0.0013013800000000, 0.0004763600000000 ] - [ 0.0012752500000000, 0.0012505100000000, 0.0017872200000000 ] - [ 0.0014318000000000, 0.0014228800000000, 0.0017935300000000 ] - [ -0.0008468400000000, 0.0114519200000000, 0.0004772500000000 ] - [ -0.0012415000000000, 0.0012523500000000, -0.0013803100000000 ] - [ -0.0003397100000000, -0.0005400600000000, 0.0030811300000000 ] - [ -0.0000624800000000, -0.0007582700000000, 0.0003889900000000 ] - [ -0.0044554700000000, 0.0001150500000000, 0.0016372800000000 ] - [ 0.0044579200000000, -0.0000392900000000, 0.0010869400000000 ] - [ 0.0031253900000000, -0.0008503200000000, -0.0022077700000000 ] - [ -0.0027373100000000, -0.0009460500000000, -0.0020120800000000 ] - [ -0.0003061200000000, -0.0012945900000000, 0.0008087400000000 ] - [ -0.0021071800000000, -0.0012275400000000, 0.0008389100000000 ] - [ 0.0009626500000000, 0.0012134000000000, 0.0009225000000000 ] - [ -0.0006737700000000, 0.0013174400000000, 0.0007054400000000 ] - [ 0.0013875100000000, -0.0012669700000000, 0.0002610300000000 ] - [ 0.0011701200000000, -0.0008776900000000, 0.0002529100000000 ] - [ 0.0013691800000000, 0.0011874100000000, 0.0030095600000000 ] - [ 0.0013810100000000, 0.0010693700000000, 0.0015585200000000 ] - [ -0.0037019900000000, 0.0001239200000000, -0.0012662400000000 ] - [ 0.0006624200000000, 0.0002186100000000, -0.0017965900000000 ] - [ -0.0003234300000000, -0.0011060100000000, 0.0004795600000000 ] - [ 0.0001739800000000, -0.0012700900000000, 0.0006168900000000 ] - [ 0.0001767200000000, -0.0027351400000000, 0.0001007700000000 ] - [ 0.0001255800000000, -0.0009782000000000, -0.0001279500000000 ] - [ -0.0001051600000000, 0.0028552100000000, -0.0038513600000000 ] - [ -0.0002576000000000, 0.0009373400000000, -0.0004935900000000 ] - [ -0.0012556200000000, -0.0006160900000000, -0.0002166800000000 ] - [ -0.0012583000000000, -0.0010861300000000, -0.0006745500000000 ] - [ -0.0016966700000000, -0.0035623400000000, -0.0003713200000000 ] - [ -0.0003843400000000, -0.0002277100000000, -0.0011331500000000 ] - [ 0.0010131000000000, -0.0006169400000000, 0.0009806000000000 ] - [ 0.0000401700000000, -0.0004349200000000, 0.0011199800000000 ] - [ -0.0002319100000000, -0.0182512100000000, 0.0344519800000000 ] - [ 0.0003955300000000, 0.0000787900000000, 0.0000210200000000 ] - [ -0.0024773000000000, 0.0001231100000000, 0.0014993300000000 ] - [ 0.0013515700000000, 0.0004989800000000, 0.0015682100000000 ] - [ 0.0110070400000000, 0.0019532800000000, -0.0059593100000000 ] - [ -0.0097954000000000, 0.0039932200000000, -0.0041301800000000 ] - [ -0.0013854000000000, 0.0083623500000000, 0.0191036900000000 ] - [ 0.0000573000000000, 0.0000564900000000, 0.0015567000000000 ] - [ 0.0000358300000000, -0.0001176400000000, 0.0006168100000000 ] - [ 0.0005887200000000, 0.0003013200000000, 0.0009015400000000 ] - [ -0.0003620000000000, -0.0000720400000000, 0.0003121500000000 ] - [ -0.0002974900000000, 0.0000760500000000, -0.0001477300000000 ]- atom: 51 displacement: [ 0.0003964523333656, 0.0000000000000000, -0.0099921381869632 ] forces: - [ -0.0047588400000000, -0.0014278200000000, 0.0040127200000000 ] - [ 0.0008048800000000, -0.0010814600000000, -0.0002003300000000 ] - [ 0.0004679300000000, 0.0009681700000000, -0.0002454900000000 ] - [ -0.0012096000000000, 0.0009496600000000, 0.0005909200000000 ] - [ -0.0003134000000000, 0.0041349200000000, 0.0006698900000000 ] - [ 0.0003950000000000, 0.0034794600000000, 0.0003277600000000 ] - [ 0.0005280500000000, -0.0033181500000000, -0.0003021800000000 ] - [ -0.0050311500000000, -0.0009290000000000, -0.0030069000000000 ] - [ -0.0000587100000000, 0.0000599200000000, -0.0073702100000000 ] - [ -0.0005792200000000, 0.0005641700000000, -0.0005036400000000 ] - [ 0.0000469300000000, 0.0016430800000000, 0.0011624300000000 ] - [ 0.0007038900000000, 0.0013997200000000, 0.0019055600000000 ] - [ -0.0000130400000000, -0.0026996500000000, -0.0054851100000000 ] - [ -0.0000303800000000, -0.0008440900000000, -0.0001936600000000 ] - [ 0.0004945300000000, -0.0016312800000000, 0.0005076300000000 ] - [ -0.0006819200000000, -0.0011610900000000, 0.0003245600000000 ] - [ 0.0004835100000000, -0.0022508700000000, 0.0027531800000000 ] - [ 0.0005893200000000, -0.0020326700000000, 0.0017378300000000 ] - [ -0.0000342500000000, -0.0002388400000000, -0.0087710300000000 ] - [ 0.0008421600000000, -0.0001542100000000, -0.0044376300000000 ] - [ -0.0001715400000000, 0.0007819200000000, 0.0024690400000000 ] - [ -0.0004652800000000, 0.0016072000000000, -0.0001170400000000 ] - [ -0.0007764900000000, -0.0015233000000000, -0.0020457200000000 ] - [ 0.0003477800000000, -0.0007528900000000, -0.0018849400000000 ] - [ -0.0003273400000000, -0.0010165300000000, 0.0002435700000000 ] - [ 0.0000368500000000, -0.0007670900000000, 0.0005847100000000 ] - [ 0.0073309600000000, 0.0053193800000000, -0.0002614100000000 ] - [ -0.0017969100000000, 0.0012393000000000, 0.0006772000000000 ] - [ -0.0005670200000000, 0.0031432600000000, -0.0001273700000000 ] - [ 0.0031890300000000, 0.0018789600000000, 0.0036089400000000 ] - [ 0.0006399100000000, -0.0035651700000000, 0.0003638700000000 ] - [ -0.0002293300000000, -0.0032433900000000, -0.0001894200000000 ] - [ -0.0009058400000000, 0.0000407000000000, -0.0002356200000000 ] - [ -0.0000990800000000, 0.0006553400000000, -0.0004271800000000 ] - [ 0.0002754900000000, 0.0007042100000000, 0.0008755300000000 ] - [ 0.0004462400000000, 0.0007325500000000, 0.0004174300000000 ] - [ 0.0003676500000000, -0.0001862300000000, -0.0007307500000000 ] - [ 0.0005261100000000, 0.0009805600000000, -0.0012969700000000 ] - [ -0.0008052900000000, 0.0018153500000000, 0.0013126100000000 ] - [ -0.0001742000000000, -0.0005498500000000, 0.0001847500000000 ] - [ 0.0009071600000000, -0.0024459000000000, 0.0030310000000000 ] - [ 0.0006639500000000, -0.0025643200000000, 0.0028816900000000 ] - [ 0.0003017800000000, 0.0008791200000000, -0.0014396900000000 ] - [ 0.0004577700000000, 0.0018123800000000, 0.0004230300000000 ] - [ -0.0004105600000000, 0.0017772400000000, -0.0001854700000000 ] - [ -0.0005664400000000, 0.0018044700000000, -0.0002010200000000 ] - [ -0.0015172800000000, -0.0075749000000000, -0.0071726700000000 ] - [ -0.0006680400000000, -0.0020754800000000, -0.0020028800000000 ] - [ 0.0004746400000000, 0.0044845800000000, -0.0051749800000000 ] - [ 0.0001205400000000, 0.0009700000000000, -0.0001374900000000 ] - [ 0.0008819900000000, 0.0014369000000000, 0.0816038700000000 ] - [ 0.0014871300000000, -0.0009397800000000, 0.0015477900000000 ] - [ 0.0013447900000000, 0.0009927500000000, 0.0002442700000000 ] - [ 0.0011906000000000, 0.0008189900000000, 0.0002381900000000 ] - [ -0.0017676900000000, -0.0091673700000000, -0.0025519200000000 ] - [ -0.0013785600000000, 0.0009894700000000, -0.0006512300000000 ] - [ 0.0000723200000000, -0.0011073800000000, -0.0032289100000000 ] - [ -0.0002113300000000, -0.0008920500000000, -0.0005437900000000 ] - [ 0.0046754100000000, -0.0017533200000000, -0.0014701400000000 ] - [ -0.0041590900000000, -0.0016018000000000, -0.0009182000000000 ] - [ -0.0033548900000000, 0.0024751600000000, 0.0020794000000000 ] - [ 0.0024439200000000, 0.0025910400000000, 0.0018684400000000 ] - [ -0.0023208100000000, -0.0009497200000000, -0.0028356400000000 ] - [ -0.0005079400000000, -0.0010149800000000, -0.0028664500000000 ] - [ -0.0006898700000000, 0.0004394300000000, -0.0007597600000000 ] - [ 0.0009496200000000, 0.0003340900000000, -0.0005449400000000 ] - [ 0.0012372900000000, -0.0009759700000000, 0.0017643300000000 ] - [ 0.0014476500000000, -0.0013652800000000, 0.0017731700000000 ] - [ 0.0012530400000000, 0.0010522000000000, -0.0009759300000000 ] - [ 0.0012402800000000, 0.0011709000000000, 0.0004737600000000 ] - [ 0.0010679400000000, 0.0021087600000000, -0.0007708800000000 ] - [ -0.0032749300000000, 0.0020159700000000, -0.0002381200000000 ] - [ 0.0000483700000000, -0.0005483100000000, -0.0006349100000000 ] - [ -0.0004445800000000, -0.0003857200000000, -0.0007711600000000 ] - [ 0.0000941400000000, 0.0010698900000000, 0.0000517600000000 ] - [ 0.0001483900000000, -0.0006742500000000, 0.0002825700000000 ] - [ -0.0001723900000000, -0.0011795900000000, 0.0037048400000000 ] - [ -0.0000137500000000, 0.0007133700000000, 0.0003355700000000 ] - [ -0.0013662300000000, -0.0016276700000000, -0.0018068200000000 ] - [ -0.0013621900000000, -0.0011544200000000, -0.0013520800000000 ] - [ 0.0008579000000000, 0.0033649200000000, -0.0009398900000000 ] - [ -0.0004405400000000, 0.0000764700000000, -0.0001831700000000 ] - [ -0.0001814700000000, 0.0004731700000000, 0.0003473400000000 ] - [ 0.0007797500000000, 0.0002882900000000, 0.0002014700000000 ] - [ 0.0010862700000000, 0.0180905400000000, -0.0325570200000000 ] - [ 0.0004302100000000, 0.0000704400000000, 0.0012858600000000 ] - [ 0.0016350600000000, 0.0000242800000000, -0.0028003500000000 ] - [ -0.0021699300000000, -0.0003356100000000, -0.0028723600000000 ] - [ -0.0118181400000000, -0.0020829300000000, 0.0047240300000000 ] - [ 0.0089580200000000, -0.0041510600000000, 0.0028357400000000 ] - [ 0.0022448600000000, -0.0086885500000000, -0.0180886300000000 ] - [ 0.0007731200000000, -0.0002040000000000, -0.0002343000000000 ] - [ 0.0007871600000000, 0.0002682700000000, 0.0006940600000000 ] - [ 0.0002356400000000, -0.0001511200000000, 0.0004097700000000 ] - [ -0.0004617000000000, 0.0002221200000000, -0.0016266000000000 ] - [ -0.0005257800000000, 0.0000720300000000, -0.0011621100000000 ]- atom: 81 displacement: [ 0.0099999550105236, 0.0000000000000000, -0.0000299964582062 ] forces: - [ 0.0006398600000000, -0.0010036100000000, -0.0001064700000000 ] - [ -0.0007289200000000, -0.0010571500000000, 0.0002552200000000 ] - [ -0.0108280200000000, 0.0005158900000000, 0.0049160900000000 ] - [ 0.1323264400000000, 0.0012327300000000, -0.0677124900000000 ] - [ 0.0010583200000000, 0.0033866000000000, 0.0007848400000000 ] - [ -0.0012754500000000, 0.0034184500000000, -0.0007099600000000 ] - [ -0.0010149300000000, -0.0033879200000000, -0.0003635900000000 ] - [ 0.0015669300000000, -0.0039509200000000, -0.0003509300000000 ] - [ 0.0002718200000000, 0.0005463300000000, 0.0007394500000000 ] - [ -0.0008040900000000, 0.0006264900000000, -0.0001352300000000 ] - [ 0.0000096000000000, 0.0002982300000000, -0.0002739900000000 ] - [ 0.0006081100000000, 0.0014473000000000, 0.0006083500000000 ] - [ 0.0452278000000000, 0.0375716300000000, -0.0116031800000000 ] - [ -0.0009975600000000, -0.0010813400000000, -0.0000442500000000 ] - [ -0.0016140200000000, -0.0054117100000000, -0.0030751200000000 ] - [ -0.0045067400000000, 0.0063029200000000, 0.0032647800000000 ] - [ 0.0024757400000000, -0.0013225600000000, 0.0020254200000000 ] - [ -0.0013404400000000, -0.0019726100000000, 0.0008767200000000 ] - [ 0.0002887700000000, 0.0013766000000000, 0.0015194400000000 ] - [ 0.0006599200000000, 0.0028328200000000, 0.0007454800000000 ] - [ -0.0000538600000000, 0.0022017700000000, -0.0010697500000000 ] - [ -0.0012157300000000, 0.0022751300000000, -0.0013543500000000 ] - [ -0.0019986200000000, -0.0018554500000000, 0.0018038400000000 ] - [ -0.0018374800000000, -0.0010445800000000, -0.0049754000000000 ] - [ -0.0014807500000000, -0.0009328500000000, 0.0004020200000000 ] - [ 0.0013306200000000, -0.0006962400000000, -0.0002613200000000 ] - [ 0.0012035000000000, 0.0006220600000000, -0.0003898200000000 ] - [ -0.0009964100000000, 0.0010952300000000, 0.0001954700000000 ] - [ -0.0005707400000000, 0.0032301200000000, -0.0002639600000000 ] - [ 0.0006653800000000, 0.0030234600000000, 0.0004439400000000 ] - [ 0.0871468200000000, -0.0550982400000000, 0.0436341700000000 ] - [ -0.0098426800000000, -0.0050497200000000, -0.0051643200000000 ] - [ 0.0006806700000000, 0.0013805700000000, 0.0004936400000000 ] - [ -0.0011330600000000, -0.0002664600000000, -0.0006430500000000 ] - [ 0.0016355800000000, 0.0003544600000000, 0.0002448100000000 ] - [ -0.0010942400000000, 0.0008573700000000, 0.0004223400000000 ] - [ -0.0005415100000000, 0.0012920300000000, 0.0004694800000000 ] - [ 0.0006905000000000, -0.0029314500000000, -0.0003554400000000 ] - [ 0.0016803700000000, -0.0012828100000000, -0.0003686200000000 ] - [ -0.0016904500000000, -0.0004179500000000, -0.0001569900000000 ] - [ 0.0006876100000000, -0.0012968700000000, 0.0002632500000000 ] - [ 0.0003752200000000, -0.0025455000000000, 0.0016642000000000 ] - [ 0.0414285200000000, 0.0219560800000000, 0.0262503800000000 ] - [ -0.0015344000000000, 0.0018339600000000, 0.0011056800000000 ] - [ -0.0036600800000000, 0.0054428400000000, -0.0062086300000000 ] - [ -0.0013594100000000, -0.0030628100000000, 0.0069919100000000 ] - [ -0.0002979900000000, -0.0027343200000000, -0.0006862800000000 ] - [ -0.0009426000000000, -0.0019980000000000, -0.0010783800000000 ] - [ -0.0073899500000000, -0.0015767600000000, 0.0003448700000000 ] - [ 0.0033646400000000, 0.0007868100000000, 0.0005125000000000 ] - [ 0.0008396000000000, 0.0016875100000000, -0.0002955300000000 ] - [ 0.0018952400000000, -0.0013460300000000, 0.0010672700000000 ] - [ 0.0013088300000000, 0.0015716100000000, 0.0027638800000000 ] - [ 0.0011285700000000, 0.0001933400000000, -0.0010608500000000 ] - [ -0.0064865200000000, -0.0005948000000000, -0.0020526100000000 ] - [ -0.0004300700000000, 0.0011523900000000, -0.0009935800000000 ] - [ -0.0007518800000000, -0.0009951100000000, -0.0001752400000000 ] - [ 0.0005190900000000, -0.0009692400000000, -0.0001061500000000 ] - [ 0.0003234400000000, -0.0005293900000000, -0.0004014400000000 ] - [ -0.0000646900000000, -0.0013221500000000, 0.0001646200000000 ] - [ 0.0099440300000000, 0.0096643900000000, -0.0016116200000000 ] - [ 0.0046042000000000, -0.0073361400000000, 0.0030851400000000 ] - [ -0.0011811100000000, 0.0002254000000000, -0.0004122300000000 ] - [ -0.0014316800000000, -0.0025730900000000, -0.0013909300000000 ] - [ 0.0021454100000000, -0.0021889100000000, 0.0011835300000000 ] - [ 0.0010619300000000, 0.0038982300000000, -0.0002982500000000 ] - [ 0.0147560500000000, -0.0087780300000000, -0.0077611400000000 ] - [ 0.0210084100000000, 0.0110803800000000, 0.0133330500000000 ] - [ 0.0007150500000000, 0.0013428600000000, 0.0010350400000000 ] - [ 0.0018489000000000, 0.0012195600000000, 0.0011481200000000 ] - [ -0.0014589800000000, 0.0010913000000000, -0.0013964700000000 ] - [ -0.0013767200000000, 0.0014038600000000, -0.0008432300000000 ] - [ -0.0003351700000000, -0.0013740000000000, 0.0011563500000000 ] - [ 0.0000062900000000, 0.0001854600000000, -0.0016225200000000 ] - [ -0.0004552000000000, -0.0001223000000000, 0.0009952500000000 ] - [ 0.0008306600000000, -0.0008392600000000, -0.0001079300000000 ] - [ -0.0052390400000000, 0.0005649000000000, -0.0008774200000000 ] - [ 0.0012383200000000, 0.0012143900000000, 0.0001725100000000 ] - [ -0.0103463100000000, 0.0019294300000000, -0.0032471100000000 ] - [ 0.0020330000000000, -0.0010635100000000, -0.0012440900000000 ] - [ -0.3700108000000000, -0.0177795500000000, 0.0113310800000000 ] - [ 0.0076641000000000, -0.0020105700000000, -0.0005038400000000 ] - [ 0.0262096600000000, 0.0053441600000000, 0.0140168100000000 ] - [ 0.0330140500000000, 0.0015649000000000, -0.0181542600000000 ] - [ -0.0001741200000000, 0.0003954000000000, 0.0004770300000000 ] - [ 0.0009877700000000, 0.0000878400000000, 0.0006237000000000 ] - [ -0.0003875200000000, 0.0000927200000000, -0.0002234600000000 ] - [ -0.0003992000000000, 0.0000016200000000, -0.0011364600000000 ] - [ -0.0004650300000000, -0.0008009000000000, -0.0003126300000000 ] - [ -0.0004811400000000, 0.0007563100000000, -0.0015147600000000 ] - [ -0.0001820700000000, 0.0002569500000000, 0.0009579800000000 ] - [ 0.0013169000000000, -0.0003201500000000, 0.0008616700000000 ] - [ 0.0003227200000000, -0.0008461300000000, -0.0009387100000000 ] - [ 0.0014685000000000, 0.0009228600000000, 0.0024593000000000 ] - [ -0.0019418500000000, 0.0001256700000000, -0.0012102800000000 ] - [ 0.0011357400000000, -0.0001142500000000, -0.0005663500000000 ]- atom: 81 displacement: [ -0.0099999550105236, 0.0000000000000000, 0.0000299964582062 ] forces: - [ -0.0006599300000000, -0.0010262400000000, 0.0001194700000000 ] - [ 0.0007323000000000, -0.0009741000000000, -0.0002564200000000 ] - [ 0.0108528800000000, 0.0015371500000000, -0.0049019100000000 ] - [ -0.1267048900000000, 0.0008609000000000, 0.0633503200000000 ] - [ -0.0010644500000000, 0.0031477100000000, -0.0007754100000000 ] - [ 0.0012701300000000, 0.0031110600000000, 0.0007044600000000 ] - [ 0.0010087000000000, -0.0031396500000000, 0.0003564900000000 ] - [ -0.0015521200000000, -0.0025923500000000, 0.0003396800000000 ] - [ -0.0009024300000000, 0.0009251700000000, -0.0010146600000000 ] - [ 0.0001593400000000, 0.0008514600000000, -0.0001559300000000 ] - [ 0.0006314700000000, 0.0011820500000000, 0.0005684200000000 ] - [ 0.0000367200000000, 0.0000385300000000, -0.0003114400000000 ] - [ -0.0443557300000000, -0.0396047600000000, 0.0115425700000000 ] - [ 0.0016367600000000, -0.0003825000000000, 0.0003310700000000 ] - [ 0.0009842200000000, 0.0039931200000000, 0.0027973800000000 ] - [ 0.0038458100000000, -0.0077652000000000, -0.0035413500000000 ] - [ -0.0014293000000000, -0.0024746400000000, 0.0001787900000000 ] - [ 0.0023768200000000, -0.0018325600000000, 0.0013097100000000 ] - [ 0.0007305700000000, 0.0024255900000000, 0.0006691700000000 ] - [ 0.0003897300000000, 0.0009846300000000, 0.0014397500000000 ] - [ -0.0009922000000000, 0.0016106700000000, -0.0011208600000000 ] - [ 0.0001734000000000, 0.0015367500000000, -0.0008380400000000 ] - [ 0.0009550700000000, -0.0019454700000000, -0.0040176300000000 ] - [ 0.0007960900000000, -0.0027504100000000, 0.0027168700000000 ] - [ 0.0014763200000000, -0.0011002400000000, -0.0004001600000000 ] - [ -0.0013131800000000, -0.0013340600000000, 0.0002718000000000 ] - [ -0.0012129700000000, 0.0014053200000000, 0.0003739400000000 ] - [ 0.0010009200000000, 0.0009366900000000, -0.0001990200000000 ] - [ 0.0005678200000000, 0.0032979400000000, 0.0002641200000000 ] - [ -0.0006477600000000, 0.0035043600000000, -0.0004296400000000 ] - [ -0.0894904300000000, 0.0508545800000000, -0.0463410100000000 ] - [ 0.0098380100000000, -0.0014854200000000, 0.0051823400000000 ] - [ -0.0013480600000000, 0.0000768000000000, -0.0007831700000000 ] - [ 0.0005003700000000, 0.0017090200000000, 0.0003519600000000 ] - [ -0.0009888100000000, 0.0011130500000000, 0.0000726800000000 ] - [ 0.0017334300000000, 0.0006126100000000, -0.0001291900000000 ] - [ 0.0011767400000000, -0.0027909500000000, -0.0001776600000000 ] - [ -0.0000160200000000, 0.0014550800000000, 0.0006299300000000 ] - [ -0.0023128500000000, -0.0002148000000000, 0.0000655000000000 ] - [ 0.0010428600000000, -0.0010609900000000, -0.0001348700000000 ] - [ 0.0003524600000000, -0.0025068100000000, 0.0019216300000000 ] - [ 0.0006671100000000, -0.0012681400000000, 0.0005320300000000 ] - [ -0.0404239800000000, -0.0178258200000000, -0.0243413700000000 ] - [ 0.0025807700000000, 0.0019712100000000, 0.0010838800000000 ] - [ 0.0025848500000000, -0.0016422600000000, 0.0039787900000000 ] - [ 0.0003461600000000, 0.0068226500000000, -0.0091329100000000 ] - [ -0.0007529800000000, -0.0010428300000000, -0.0014606700000000 ] - [ -0.0000971100000000, -0.0018077900000000, -0.0011079100000000 ] - [ 0.0076399600000000, 0.0032119500000000, -0.0001431200000000 ] - [ -0.0030942700000000, 0.0008571700000000, -0.0003592600000000 ] - [ 0.0017951200000000, -0.0039393000000000, 0.0023006800000000 ] - [ 0.0007283700000000, -0.0009004600000000, 0.0009622100000000 ] - [ 0.0013123200000000, 0.0006730500000000, -0.0007461400000000 ] - [ 0.0014907500000000, 0.0020404100000000, 0.0030822600000000 ] - [ 0.0038490900000000, 0.0028968400000000, -0.0001221600000000 ] - [ -0.0021889900000000, 0.0010854400000000, -0.0010322900000000 ] - [ 0.0004797900000000, -0.0006605900000000, 0.0000103800000000 ] - [ -0.0007914800000000, -0.0006856000000000, -0.0000520200000000 ] - [ -0.0000434700000000, -0.0011281500000000, 0.0005570700000000 ] - [ 0.0003268000000000, -0.0003383900000000, -0.0000072500000000 ] - [ -0.0102896300000000, -0.0081704300000000, 0.0014829400000000 ] - [ -0.0047850500000000, 0.0088545100000000, -0.0032125600000000 ] - [ -0.0014369800000000, -0.0024845900000000, -0.0016160900000000 ] - [ -0.0011914200000000, 0.0003227700000000, -0.0006388600000000 ] - [ -0.0018604100000000, 0.0038417600000000, -0.0010374500000000 ] - [ -0.0007842500000000, -0.0022248000000000, 0.0004582700000000 ] - [ -0.0123218200000000, 0.0066590700000000, 0.0099136200000000 ] - [ -0.0180911900000000, -0.0130906600000000, -0.0110951100000000 ] - [ 0.0019052100000000, 0.0009031000000000, 0.0009882600000000 ] - [ 0.0007734200000000, 0.0010251500000000, 0.0008805900000000 ] - [ -0.0011508800000000, 0.0011512700000000, -0.0006328400000000 ] - [ -0.0012603400000000, 0.0008356000000000, -0.0011907800000000 ] - [ 0.0000623200000000, -0.0002752900000000, -0.0013121700000000 ] - [ -0.0002816400000000, -0.0018261400000000, 0.0014525000000000 ] - [ 0.0007433500000000, -0.0015286400000000, -0.0008970000000000 ] - [ -0.0005529000000000, -0.0008067100000000, 0.0002659900000000 ] - [ 0.0049647900000000, 0.0010467700000000, 0.0007685700000000 ] - [ -0.0015114600000000, 0.0004442000000000, -0.0003276100000000 ] - [ 0.0076753000000000, -0.0041602200000000, 0.0012128100000000 ] - [ -0.0046465300000000, -0.0011774700000000, -0.0007875300000000 ] - [ 0.3656010800000000, 0.0153753500000000, -0.0047536500000000 ] - [ -0.0085050700000000, 0.0018581300000000, -0.0008144300000000 ] - [ -0.0255226800000000, -0.0054929100000000, -0.0128781700000000 ] - [ -0.0320314400000000, -0.0016742100000000, 0.0192165000000000 ] - [ 0.0009975600000000, -0.0002562900000000, 0.0008113800000000 ] - [ -0.0001614100000000, 0.0000586500000000, 0.0006895100000000 ] - [ -0.0004289600000000, 0.0000528600000000, -0.0010947600000000 ] - [ -0.0004348700000000, 0.0001429100000000, -0.0001870400000000 ] - [ -0.0003443100000000, 0.0006634800000000, -0.0009976300000000 ] - [ -0.0003529300000000, -0.0009074400000000, 0.0001959600000000 ] - [ 0.0010006600000000, -0.0003995100000000, 0.0003802600000000 ] - [ -0.0004905800000000, 0.0001725100000000, 0.0004580500000000 ] - [ 0.0005145800000000, 0.0010159800000000, 0.0022581400000000 ] - [ -0.0006452200000000, -0.0007436200000000, -0.0011293400000000 ] - [ 0.0011125400000000, 0.0000251200000000, -0.0001176300000000 ] - [ -0.0019554400000000, 0.0002612500000000, -0.0007446300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000705600000000, -0.0013116900000000, 0.0001738800000000 ] - [ -0.0000219200000000, -0.0011043600000000, 0.0000471400000000 ] - [ 0.0049886500000000, 0.0021057200000000, -0.0030644800000000 ] - [ 0.0014541900000000, 0.0320169500000000, 0.0009850700000000 ] - [ -0.0004834600000000, 0.0036729800000000, 0.0006020500000000 ] - [ 0.0000369600000000, 0.0032204500000000, -0.0000507500000000 ] - [ -0.0007176900000000, -0.0040856000000000, -0.0006580400000000 ] - [ 0.0018327900000000, -0.0063719100000000, -0.0008350800000000 ] - [ -0.0000851100000000, -0.0012935400000000, 0.0027967500000000 ] - [ -0.0006490500000000, 0.0004697200000000, 0.0001338300000000 ] - [ 0.0002570600000000, 0.0006123700000000, 0.0000718000000000 ] - [ 0.0005099500000000, 0.0006669600000000, 0.0001566300000000 ] - [ 0.0350170300000000, 0.1792750400000000, -0.0445981200000000 ] - [ 0.0009024200000000, 0.0014305900000000, -0.0002631800000000 ] - [ -0.0056831900000000, 0.0071756200000000, -0.0033705500000000 ] - [ -0.0013876000000000, -0.0012441400000000, 0.0003310400000000 ] - [ 0.0006381100000000, -0.0000979700000000, -0.0005302200000000 ] - [ 0.0006597900000000, -0.0016179700000000, 0.0014246300000000 ] - [ -0.0011382600000000, -0.0013847900000000, 0.0008783900000000 ] - [ 0.0009804800000000, 0.0009513000000000, 0.0008322800000000 ] - [ -0.0006452600000000, 0.0001608600000000, -0.0013211000000000 ] - [ -0.0004978400000000, 0.0020968600000000, -0.0012002400000000 ] - [ -0.0031871200000000, 0.0015114400000000, 0.0035539300000000 ] - [ 0.0005690500000000, 0.0019136200000000, 0.0005983400000000 ] - [ -0.0007635200000000, -0.0006237500000000, 0.0005629000000000 ] - [ 0.0000475400000000, -0.0000050800000000, -0.0002305600000000 ] - [ 0.0003405300000000, -0.0009424400000000, -0.0004119600000000 ] - [ 0.0000854600000000, 0.0008637700000000, 0.0000644000000000 ] - [ 0.0000947100000000, 0.0030014400000000, 0.0000369200000000 ] - [ -0.0001659400000000, 0.0025865100000000, -0.0000302100000000 ] - [ -0.0367236800000000, 0.0615579400000000, -0.0273711400000000 ] - [ 0.0008100700000000, -0.0030787500000000, 0.0001737100000000 ] - [ 0.0019928100000000, 0.0020644100000000, -0.0026984400000000 ] - [ -0.0011329000000000, 0.0015848000000000, -0.0015609200000000 ] - [ 0.0000252500000000, 0.0014575900000000, 0.0005226500000000 ] - [ 0.0004417700000000, 0.0007956600000000, 0.0002118200000000 ] - [ 0.0006424100000000, -0.0035698200000000, 0.0006060200000000 ] - [ -0.0018935200000000, -0.0043272000000000, 0.0009477400000000 ] - [ -0.0006286400000000, -0.0036921400000000, 0.0004203700000000 ] - [ -0.0000199200000000, -0.0015195400000000, -0.0002790600000000 ] - [ 0.0004084600000000, -0.0025516100000000, 0.0012469600000000 ] - [ 0.0005426600000000, -0.0020364700000000, 0.0010521900000000 ] - [ 0.0191789200000000, 0.1002349700000000, 0.0841833300000000 ] - [ 0.0010291700000000, 0.0021174300000000, 0.0006147100000000 ] - [ 0.0006288600000000, -0.0013056300000000, 0.0020464100000000 ] - [ 0.0003564600000000, 0.0021115600000000, -0.0010249200000000 ] - [ -0.0003245900000000, -0.0055240500000000, -0.0028581800000000 ] - [ -0.0005794000000000, -0.0023355900000000, -0.0011638500000000 ] - [ -0.0017841900000000, 0.0091882700000000, 0.0195930900000000 ] - [ 0.0002355100000000, 0.0001215200000000, 0.0001934400000000 ] - [ 0.0002006100000000, 0.0116490900000000, -0.0024710400000000 ] - [ 0.0017730200000000, -0.0008872100000000, 0.0008797100000000 ] - [ 0.0015394800000000, 0.0005304800000000, 0.0006075900000000 ] - [ 0.0011306800000000, 0.0009997700000000, 0.0009645500000000 ] - [ -0.0031509300000000, -0.0035593600000000, -0.0191978100000000 ] - [ -0.0007701400000000, 0.0008028200000000, -0.0009903300000000 ] - [ -0.0001229400000000, -0.0008399600000000, 0.0000491600000000 ] - [ -0.0001304400000000, -0.0009369500000000, -0.0001098300000000 ] - [ 0.0009779300000000, -0.0002972000000000, -0.0013814400000000 ] - [ -0.0004337900000000, -0.0007126600000000, -0.0005286700000000 ] - [ 0.0128114100000000, 0.0042389200000000, 0.0002056500000000 ] - [ -0.0103144500000000, 0.0031348700000000, 0.0001932700000000 ] - [ -0.0008385300000000, -0.0009535500000000, -0.0004505500000000 ] - [ -0.0017394400000000, -0.0011514100000000, -0.0006706100000000 ] - [ -0.0009377900000000, 0.0031320700000000, -0.0001896900000000 ] - [ 0.0000613600000000, 0.0009565100000000, 0.0000653800000000 ] - [ -0.0066932900000000, -0.0015109300000000, 0.0047648200000000 ] - [ 0.0145479700000000, 0.0000107800000000, 0.0035532800000000 ] - [ 0.0013267900000000, 0.0015928000000000, 0.0011592300000000 ] - [ 0.0012323500000000, 0.0013092400000000, 0.0010096800000000 ] - [ -0.0016022800000000, 0.0021311900000000, -0.0012161800000000 ] - [ -0.0009526900000000, 0.0018964200000000, -0.0007709400000000 ] - [ -0.0001587000000000, -0.0005821300000000, -0.0006781600000000 ] - [ -0.0000420800000000, -0.0008447400000000, 0.0000209600000000 ] - [ -0.0001942400000000, 0.0031939200000000, 0.0062108100000000 ] - [ -0.0000043800000000, -0.0006202000000000, 0.0003200300000000 ] - [ 0.0006822400000000, 0.0301329900000000, 0.0018606300000000 ] - [ -0.0000511700000000, 0.0014432100000000, -0.0002412200000000 ] - [ 0.0012014100000000, -0.0006334500000000, -0.0094493700000000 ] - [ -0.0021763300000000, -0.0005692900000000, -0.0011717000000000 ] - [ -0.0151736100000000, -0.4257796000000000, -0.0119471500000000 ] - [ -0.0023552000000000, -0.0017556600000000, 0.0001321700000000 ] - [ -0.0049907700000000, -0.0088170200000000, -0.0036409700000000 ] - [ -0.0012226200000000, 0.0037628700000000, 0.0006244300000000 ] - [ 0.0007415200000000, 0.0026595600000000, 0.0008812300000000 ] - [ 0.0004256100000000, 0.0004539000000000, 0.0005147300000000 ] - [ -0.0003455300000000, 0.0003117000000000, -0.0007190400000000 ] - [ -0.0004302100000000, 0.0003127300000000, -0.0006274500000000 ] - [ 0.0004154600000000, 0.0022691800000000, 0.0003268200000000 ] - [ -0.0011398900000000, 0.0022755300000000, -0.0012837500000000 ] - [ 0.0000862300000000, 0.0024559600000000, 0.0011273700000000 ] - [ 0.0006603600000000, 0.0004452400000000, 0.0010323900000000 ] - [ -0.0005176900000000, -0.0039640900000000, -0.0002467000000000 ] - [ 0.0012376600000000, -0.0014715200000000, 0.0017561800000000 ] - [ -0.0004582900000000, -0.0012073200000000, -0.0007199500000000 ] - [ -0.0002283700000000, 0.0000501500000000, -0.0010988800000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000827300000000, -0.0007178600000000, -0.0001831700000000 ] - [ 0.0000236200000000, -0.0009264500000000, -0.0000501100000000 ] - [ -0.0050065700000000, -0.0000916400000000, 0.0030766600000000 ] - [ -0.0014044300000000, -0.0303059600000000, -0.0009477300000000 ] - [ 0.0004851500000000, 0.0028519700000000, -0.0006112000000000 ] - [ -0.0000379400000000, 0.0033093000000000, 0.0000465100000000 ] - [ 0.0007315500000000, -0.0024457300000000, 0.0006689700000000 ] - [ -0.0018539900000000, -0.0001284000000000, 0.0008496700000000 ] - [ -0.0005657600000000, 0.0027915200000000, -0.0031142400000000 ] - [ 0.0000105000000000, 0.0010080900000000, -0.0004206500000000 ] - [ 0.0003898300000000, 0.0008651200000000, 0.0002136800000000 ] - [ 0.0001272600000000, 0.0008098900000000, 0.0001245700000000 ] - [ -0.0367341700000000, -0.1902004000000000, 0.0479015500000000 ] - [ -0.0002700200000000, -0.0029421800000000, 0.0005574300000000 ] - [ 0.0051308200000000, -0.0088051300000000, 0.0031378200000000 ] - [ 0.0007482600000000, -0.0002914500000000, -0.0006262400000000 ] - [ 0.0003899900000000, -0.0037374900000000, 0.0027291000000000 ] - [ 0.0003851300000000, -0.0021925600000000, 0.0007591400000000 ] - [ 0.0022110100000000, 0.0052330800000000, 0.0013214100000000 ] - [ 0.0000480600000000, 0.0028508500000000, 0.0013572000000000 ] - [ -0.0003906800000000, 0.0036626300000000, -0.0008699300000000 ] - [ -0.0005396000000000, 0.0017063700000000, -0.0009929300000000 ] - [ 0.0021711900000000, -0.0053553500000000, -0.0057839200000000 ] - [ -0.0016324900000000, -0.0057596900000000, -0.0028066300000000 ] - [ 0.0007738500000000, -0.0014119400000000, -0.0005669900000000 ] - [ -0.0000416100000000, -0.0020359700000000, 0.0002343700000000 ] - [ -0.0003326600000000, 0.0029785400000000, 0.0004249200000000 ] - [ -0.0000960400000000, 0.0011686400000000, -0.0000562600000000 ] - [ -0.0000908500000000, 0.0035340500000000, -0.0000365400000000 ] - [ 0.0001554100000000, 0.0039603100000000, 0.0000191100000000 ] - [ 0.0347549400000000, -0.0672290000000000, 0.0261709200000000 ] - [ -0.0007480300000000, -0.0034282400000000, -0.0001181000000000 ] - [ -0.0026483500000000, -0.0005861500000000, 0.0024265600000000 ] - [ 0.0004951400000000, -0.0001040400000000, 0.0012842800000000 ] - [ 0.0006111100000000, 0.0000238600000000, -0.0002426800000000 ] - [ 0.0002092800000000, 0.0006829100000000, 0.0000642900000000 ] - [ 0.0000097500000000, 0.0021210700000000, -0.0003229800000000 ] - [ 0.0025131700000000, 0.0028542700000000, -0.0006572500000000 ] - [ -0.0000266900000000, 0.0022414400000000, -0.0006924100000000 ] - [ -0.0006208700000000, 0.0000547300000000, -0.0000043400000000 ] - [ 0.0006342600000000, -0.0012491100000000, 0.0009393700000000 ] - [ 0.0004952100000000, -0.0017638100000000, 0.0011380300000000 ] - [ -0.0177071400000000, -0.0949125300000000, -0.0782845500000000 ] - [ 0.0000174700000000, 0.0017035200000000, 0.0016021700000000 ] - [ -0.0016730300000000, 0.0051195300000000, -0.0042584500000000 ] - [ -0.0014210800000000, 0.0017678000000000, -0.0012407100000000 ] - [ -0.0007076200000000, 0.0017264800000000, 0.0006159800000000 ] - [ -0.0004599900000000, -0.0014671100000000, -0.0010269900000000 ] - [ 0.0021064800000000, -0.0075937800000000, -0.0197084300000000 ] - [ 0.0000317200000000, 0.0015414900000000, -0.0000339800000000 ] - [ 0.0024226500000000, -0.0139989900000000, 0.0045508600000000 ] - [ 0.0008437900000000, -0.0013500800000000, 0.0011477600000000 ] - [ 0.0010787500000000, 0.0017176100000000, 0.0014250600000000 ] - [ 0.0014901300000000, 0.0012577800000000, 0.0010781800000000 ] - [ 0.0005477000000000, 0.0059142700000000, 0.0173164700000000 ] - [ -0.0018541200000000, 0.0014460300000000, -0.0010420600000000 ] - [ -0.0001487300000000, -0.0008044000000000, -0.0002018400000000 ] - [ -0.0001461100000000, -0.0007103200000000, -0.0000442300000000 ] - [ -0.0007111900000000, -0.0013523900000000, 0.0015487900000000 ] - [ 0.0007159100000000, -0.0009357600000000, 0.0006896700000000 ] - [ -0.0133013000000000, -0.0026042200000000, -0.0003656600000000 ] - [ 0.0101736200000000, -0.0014740000000000, -0.0003604400000000 ] - [ -0.0017888500000000, -0.0012876800000000, -0.0015800900000000 ] - [ -0.0008752900000000, -0.0010829000000000, -0.0013606100000000 ] - [ 0.0011993500000000, -0.0014961400000000, 0.0003495500000000 ] - [ 0.0002136600000000, 0.0006630800000000, 0.0000860000000000 ] - [ 0.0092936700000000, -0.0007643600000000, -0.0027505600000000 ] - [ -0.0118821700000000, -0.0023271800000000, -0.0015337400000000 ] - [ 0.0012971100000000, 0.0006411700000000, 0.0008647400000000 ] - [ 0.0013871300000000, 0.0009295900000000, 0.0010206000000000 ] - [ -0.0010244400000000, 0.0001001600000000, -0.0008074800000000 ] - [ -0.0016627700000000, 0.0003416400000000, -0.0012527900000000 ] - [ -0.0001162400000000, -0.0010711800000000, 0.0005207000000000 ] - [ -0.0002337600000000, -0.0008184700000000, -0.0001589800000000 ] - [ 0.0004608500000000, -0.0048632900000000, -0.0060177200000000 ] - [ 0.0002805700000000, -0.0010361900000000, -0.0001666600000000 ] - [ -0.0009205000000000, -0.0280185800000000, -0.0019925400000000 ] - [ -0.0002261300000000, 0.0001918300000000, 0.0000820100000000 ] - [ -0.0037969800000000, -0.0016602100000000, 0.0074136400000000 ] - [ -0.0004608900000000, -0.0016837600000000, -0.0008443100000000 ] - [ 0.0180702400000000, 0.4327294700000000, 0.0049878800000000 ] - [ 0.0015088400000000, 0.0016398400000000, -0.0014878900000000 ] - [ 0.0058740400000000, 0.0088848300000000, 0.0050495600000000 ] - [ 0.0020148000000000, -0.0039861600000000, 0.0007545000000000 ] - [ 0.0000874000000000, -0.0025237700000000, 0.0004570800000000 ] - [ 0.0003970500000000, -0.0003088100000000, 0.0008037200000000 ] - [ -0.0004863600000000, -0.0001670700000000, -0.0005941200000000 ] - [ -0.0003898600000000, -0.0001664800000000, -0.0006844700000000 ] - [ -0.0012534600000000, -0.0024347100000000, -0.0016651400000000 ] - [ 0.0003280800000000, -0.0024289200000000, -0.0000293300000000 ] - [ 0.0007398200000000, -0.0026197900000000, 0.0001865900000000 ] - [ 0.0001646000000000, -0.0006001300000000, 0.0002757400000000 ] - [ 0.0013489100000000, 0.0041385100000000, 0.0015706800000000 ] - [ -0.0004353100000000, 0.0016351100000000, -0.0004431700000000 ] - [ -0.0003564900000000, 0.0013583500000000, -0.0005936200000000 ] - [ -0.0006009500000000, 0.0001011200000000, -0.0002086300000000 ]- atom: 81 displacement: [ -0.0003964523333656, 0.0000000000000000, 0.0099921381869632 ] forces: - [ 0.0015838900000000, -0.0010453900000000, -0.0012895400000000 ] - [ 0.0000433300000000, -0.0009850300000000, -0.0004245600000000 ] - [ -0.0038867500000000, 0.0006121900000000, 0.0034814200000000 ] - [ -0.0645973300000000, 0.0035044600000000, 0.0693830400000000 ] - [ -0.0002015700000000, 0.0032765900000000, -0.0022355600000000 ] - [ -0.0014167100000000, 0.0033336100000000, -0.0021043400000000 ] - [ 0.0005673000000000, -0.0035232200000000, 0.0008984100000000 ] - [ 0.0003122600000000, -0.0029427000000000, 0.0016835100000000 ] - [ -0.0005303100000000, 0.0027052800000000, -0.0011121800000000 ] - [ -0.0001511600000000, 0.0011615400000000, -0.0002407700000000 ] - [ 0.0003287900000000, 0.0001388000000000, -0.0006347700000000 ] - [ 0.0001895100000000, 0.0001455300000000, -0.0007776900000000 ] - [ -0.0128605700000000, -0.0490843400000000, 0.0541586100000000 ] - [ 0.0002233900000000, -0.0023532400000000, 0.0016465900000000 ] - [ -0.0012436700000000, -0.0062177000000000, -0.0012629800000000 ] - [ 0.0025107300000000, -0.0063760200000000, -0.0021222800000000 ] - [ 0.0000966300000000, -0.0019435300000000, -0.0022231800000000 ] - [ 0.0003139200000000, -0.0013165700000000, -0.0009610400000000 ] - [ 0.0012506900000000, 0.0025311500000000, 0.0017699000000000 ] - [ 0.0000299800000000, 0.0014352100000000, 0.0015826700000000 ] - [ -0.0003736700000000, 0.0004897400000000, -0.0014623400000000 ] - [ -0.0003596500000000, 0.0012559500000000, -0.0012883300000000 ] - [ 0.0017295100000000, -0.0014558400000000, -0.0022841000000000 ] - [ -0.0064285800000000, -0.0005364200000000, -0.0046338200000000 ] - [ 0.0017314000000000, -0.0008670100000000, -0.0015851900000000 ] - [ 0.0015648500000000, -0.0006695900000000, -0.0034960800000000 ] - [ 0.0002722800000000, 0.0007294000000000, 0.0016843400000000 ] - [ -0.0009331400000000, 0.0009168500000000, 0.0009308500000000 ] - [ -0.0000790900000000, 0.0030735800000000, -0.0005102500000000 ] - [ -0.0012337900000000, 0.0031878800000000, -0.0013893800000000 ] - [ 0.0411546500000000, -0.0381657500000000, 0.0607018000000000 ] - [ 0.0053220200000000, -0.0019186800000000, 0.0032401800000000 ] - [ 0.0031337300000000, 0.0007381900000000, -0.0025098600000000 ] - [ -0.0022942300000000, -0.0001174700000000, -0.0006347300000000 ] - [ 0.0002093700000000, 0.0004381000000000, -0.0024140100000000 ] - [ 0.0004924300000000, 0.0002923400000000, -0.0010105400000000 ] - [ 0.0006454300000000, -0.0002675700000000, 0.0013307800000000 ] - [ -0.0018282200000000, -0.0031449500000000, 0.0018975300000000 ] - [ -0.0003810600000000, 0.0024671100000000, 0.0005820000000000 ] - [ -0.0007240500000000, 0.0003293000000000, -0.0000072700000000 ] - [ 0.0004928700000000, -0.0013807600000000, -0.0002126700000000 ] - [ 0.0005124100000000, -0.0013514800000000, -0.0000932900000000 ] - [ 0.0239272400000000, 0.0908262200000000, 0.1776276200000000 ] - [ 0.0011288400000000, 0.0033227200000000, 0.0036184900000000 ] - [ -0.0009180200000000, 0.0045529500000000, -0.0044906300000000 ] - [ -0.0004047200000000, 0.0053413600000000, -0.0068507200000000 ] - [ -0.0003239100000000, -0.0046795900000000, -0.0025885600000000 ] - [ -0.0007592200000000, -0.0019902800000000, -0.0007989000000000 ] - [ -0.0006416800000000, 0.0179738500000000, 0.0115178200000000 ] - [ -0.0002794600000000, 0.0016705100000000, 0.0000859000000000 ] - [ 0.0010424900000000, -0.0038454200000000, 0.0013240100000000 ] - [ 0.0011767300000000, -0.0009305300000000, 0.0005308800000000 ] - [ 0.0013744700000000, 0.0012528700000000, 0.0031663900000000 ] - [ 0.0015408400000000, 0.0015221600000000, 0.0032606800000000 ] - [ 0.0000259800000000, -0.0175711600000000, 0.0328095400000000 ] - [ -0.0011384900000000, 0.0010190700000000, -0.0016430300000000 ] - [ -0.0001519700000000, -0.0006455800000000, 0.0010012000000000 ] - [ -0.0000460100000000, -0.0007806900000000, 0.0006419000000000 ] - [ -0.0001766800000000, -0.0014614700000000, 0.0004778400000000 ] - [ 0.0007158900000000, -0.0017411600000000, 0.0006744900000000 ] - [ -0.0026523000000000, 0.0004536500000000, -0.0022637100000000 ] - [ 0.0023945700000000, 0.0019877400000000, -0.0044443400000000 ] - [ -0.0012491300000000, 0.0003283200000000, -0.0007164200000000 ] - [ -0.0012542100000000, 0.0000452100000000, -0.0005356000000000 ] - [ 0.0010926500000000, -0.0014932200000000, 0.0010465600000000 ] - [ -0.0005694000000000, -0.0014580300000000, 0.0000719900000000 ] - [ -0.0101887900000000, 0.0027944600000000, -0.0025706800000000 ] - [ 0.0141290200000000, 0.0014759400000000, -0.0042934000000000 ] - [ 0.0013367200000000, 0.0008962000000000, 0.0019838300000000 ] - [ 0.0013533400000000, 0.0010024200000000, 0.0015212400000000 ] - [ -0.0022505800000000, 0.0019075800000000, -0.0010808100000000 ] - [ -0.0004106100000000, 0.0019933400000000, -0.0007430000000000 ] - [ -0.0001759400000000, -0.0010133000000000, 0.0016564000000000 ] - [ -0.0001055000000000, -0.0011866400000000, 0.0020525900000000 ] - [ -0.0004998500000000, 0.0042927400000000, 0.0101879300000000 ] - [ 0.0002466900000000, -0.0007312000000000, 0.0000337600000000 ] - [ -0.0012067200000000, 0.0040667800000000, -0.0082325800000000 ] - [ 0.0000475100000000, 0.0002869100000000, -0.0008561700000000 ] - [ -0.0016342900000000, -0.0095755300000000, 0.0174942400000000 ] - [ -0.0014815800000000, -0.0017180100000000, -0.0001097500000000 ] - [ 0.0194919300000000, -0.0107317200000000, -0.4276289800000000 ] - [ -0.0005895000000000, 0.0008017900000000, -0.0058550300000000 ] - [ 0.0128432700000000, 0.0040584300000000, 0.0095625600000000 ] - [ -0.0194209800000000, -0.0000540800000000, 0.0143877200000000 ] - [ 0.0002742400000000, 0.0002715400000000, 0.0027244300000000 ] - [ 0.0003578600000000, -0.0000706500000000, 0.0009077100000000 ] - [ -0.0008827200000000, 0.0000438800000000, 0.0005112700000000 ] - [ 0.0000251200000000, 0.0001391100000000, 0.0005469100000000 ] - [ -0.0012656900000000, -0.0006662800000000, -0.0014878300000000 ] - [ -0.0000748200000000, 0.0008938900000000, -0.0014488500000000 ] - [ 0.0007191400000000, -0.0005575100000000, -0.0017216200000000 ] - [ 0.0005789400000000, -0.0004425100000000, -0.0000941900000000 ] - [ -0.0011751600000000, -0.0007945900000000, 0.0033055100000000 ] - [ 0.0021828700000000, 0.0011552300000000, 0.0055529500000000 ] - [ -0.0008906500000000, 0.0001327800000000, 0.0025780800000000 ] - [ -0.0003755900000000, 0.0005299700000000, 0.0015414400000000 ]- atom: 81 displacement: [ 0.0003964523333656, 0.0000000000000000, -0.0099921381869632 ] forces: - [ -0.0015875800000000, -0.0009863600000000, 0.0012945200000000 ] - [ -0.0000436300000000, -0.0010465000000000, 0.0004236800000000 ] - [ 0.0038737200000000, 0.0014174400000000, -0.0034904100000000 ] - [ 0.0673402000000000, -0.0013399200000000, -0.0705848000000000 ] - [ 0.0002130200000000, 0.0032546200000000, 0.0022306500000000 ] - [ 0.0014015600000000, 0.0031991200000000, 0.0020861900000000 ] - [ -0.0005760400000000, -0.0030119400000000, -0.0009076500000000 ] - [ -0.0003014700000000, -0.0036090300000000, -0.0016980700000000 ] - [ -0.0001032600000000, -0.0011938400000000, 0.0008531200000000 ] - [ -0.0004937600000000, 0.0003240200000000, -0.0000413900000000 ] - [ 0.0003138800000000, 0.0013464500000000, 0.0009200900000000 ] - [ 0.0004522100000000, 0.0013414700000000, 0.0010618400000000 ] - [ 0.0133477000000000, 0.0465824600000000, -0.0535442900000000 ] - [ 0.0004240300000000, 0.0008859800000000, -0.0013563400000000 ] - [ 0.0006011000000000, 0.0047376900000000, 0.0009607200000000 ] - [ -0.0031683800000000, 0.0048716200000000, 0.0018331000000000 ] - [ 0.0009421500000000, -0.0018488900000000, 0.0044110000000000 ] - [ 0.0007253300000000, -0.0024865800000000, 0.0031430800000000 ] - [ -0.0002364200000000, 0.0012440700000000, 0.0004283400000000 ] - [ 0.0010159800000000, 0.0023682300000000, 0.0006146100000000 ] - [ -0.0006674000000000, 0.0033311100000000, -0.0007413900000000 ] - [ -0.0006795700000000, 0.0025569700000000, -0.0009127600000000 ] - [ -0.0027614100000000, -0.0023277400000000, 0.0000999600000000 ] - [ 0.0053250400000000, -0.0032490700000000, 0.0023971600000000 ] - [ -0.0017270800000000, -0.0011655700000000, 0.0015821200000000 ] - [ -0.0015592100000000, -0.0013593200000000, 0.0034761100000000 ] - [ -0.0002642800000000, 0.0012936500000000, -0.0016970600000000 ] - [ 0.0009326300000000, 0.0011142900000000, -0.0009296500000000 ] - [ 0.0000783800000000, 0.0034552100000000, 0.0005102000000000 ] - [ 0.0012348200000000, 0.0033355700000000, 0.0013917000000000 ] - [ -0.0425713400000000, 0.0330163900000000, -0.0613761000000000 ] - [ -0.0053360100000000, -0.0046202100000000, -0.0032570400000000 ] - [ -0.0037623800000000, 0.0007337000000000, 0.0022250600000000 ] - [ 0.0016425000000000, 0.0015763500000000, 0.0003504200000000 ] - [ 0.0004375400000000, 0.0010390800000000, 0.0027104500000000 ] - [ 0.0001515200000000, 0.0011801900000000, 0.0012883500000000 ] - [ -0.0000081000000000, -0.0012224300000000, -0.0010386000000000 ] - [ 0.0024737600000000, 0.0016471300000000, -0.0016090100000000 ] - [ -0.0002603100000000, -0.0039639600000000, -0.0008750500000000 ] - [ 0.0000760200000000, -0.0018113500000000, -0.0002811700000000 ] - [ 0.0005483800000000, -0.0024245700000000, 0.0023942700000000 ] - [ 0.0005266900000000, -0.0024583600000000, 0.0022820400000000 ] - [ -0.0213643600000000, -0.0816134300000000, -0.1687115200000000 ] - [ -0.0000875900000000, 0.0004930400000000, -0.0014079900000000 ] - [ -0.0001183400000000, -0.0007286300000000, 0.0022611800000000 ] - [ -0.0006484100000000, -0.0015083500000000, 0.0046284500000000 ] - [ -0.0007163400000000, 0.0008552100000000, 0.0004195200000000 ] - [ -0.0002809200000000, -0.0018210300000000, -0.0013867200000000 ] - [ 0.0009292700000000, -0.0165315500000000, -0.0114653600000000 ] - [ 0.0005494500000000, -0.0000224100000000, 0.0000753700000000 ] - [ 0.0015770100000000, 0.0016359400000000, 0.0006743900000000 ] - [ 0.0014497100000000, -0.0013132200000000, 0.0014935400000000 ] - [ 0.0012456700000000, 0.0009917300000000, -0.0011388800000000 ] - [ 0.0010827800000000, 0.0007183300000000, -0.0012219000000000 ] - [ -0.0026211900000000, 0.0194133200000000, -0.0343550300000000 ] - [ -0.0014758900000000, 0.0012195100000000, -0.0003931000000000 ] - [ -0.0001212600000000, -0.0010116400000000, -0.0011563400000000 ] - [ -0.0002278200000000, -0.0008753900000000, -0.0007949000000000 ] - [ 0.0004597800000000, -0.0001992400000000, -0.0003378400000000 ] - [ -0.0004452600000000, 0.0000737700000000, -0.0005219900000000 ] - [ 0.0024690800000000, 0.0012199900000000, 0.0021126400000000 ] - [ -0.0027191400000000, -0.0003418600000000, 0.0042797900000000 ] - [ -0.0013714700000000, -0.0025806500000000, -0.0013076300000000 ] - [ -0.0013671800000000, -0.0022888200000000, -0.0014878700000000 ] - [ -0.0008161400000000, 0.0031407000000000, -0.0008792000000000 ] - [ 0.0008444100000000, 0.0031099300000000, 0.0000828900000000 ] - [ 0.0127503200000000, -0.0050270700000000, 0.0045615300000000 ] - [ -0.0114864800000000, -0.0037067300000000, 0.0062802900000000 ] - [ 0.0012851500000000, 0.0013517500000000, 0.0000477200000000 ] - [ 0.0012681600000000, 0.0012439400000000, 0.0005123400000000 ] - [ -0.0003690900000000, 0.0003458300000000, -0.0009582900000000 ] - [ -0.0022145400000000, 0.0002574400000000, -0.0012932000000000 ] - [ -0.0001038600000000, -0.0006345700000000, -0.0018048400000000 ] - [ -0.0001682700000000, -0.0004596400000000, -0.0021966300000000 ] - [ 0.0007690500000000, -0.0059003600000000, -0.0100124700000000 ] - [ 0.0000319300000000, -0.0009143500000000, 0.0001203200000000 ] - [ 0.0009213900000000, -0.0023956100000000, 0.0080553500000000 ] - [ -0.0003168000000000, 0.0013690300000000, 0.0006970000000000 ] - [ -0.0009549400000000, 0.0074859700000000, -0.0198158900000000 ] - [ -0.0011410300000000, -0.0005212000000000, -0.0019160000000000 ] - [ -0.0231599300000000, 0.0049514600000000, 0.4211809100000000 ] - [ -0.0002273600000000, -0.0009665600000000, 0.0045281400000000 ] - [ -0.0120324200000000, -0.0041909900000000, -0.0081885300000000 ] - [ 0.0204162400000000, -0.0000504100000000, -0.0130635500000000 ] - [ 0.0005484400000000, -0.0001291000000000, -0.0014157500000000 ] - [ 0.0004670900000000, 0.0002158800000000, 0.0004053800000000 ] - [ 0.0000612500000000, 0.0000997600000000, -0.0018274800000000 ] - [ -0.0008504900000000, 0.0000046000000000, -0.0018635200000000 ] - [ 0.0004445100000000, 0.0005326700000000, 0.0001853500000000 ] - [ -0.0007585000000000, -0.0010278700000000, 0.0001282500000000 ] - [ 0.0001090200000000, 0.0004119300000000, 0.0030670500000000 ] - [ 0.0002505500000000, 0.0002964500000000, 0.0014169600000000 ] - [ 0.0019944700000000, 0.0009451300000000, -0.0019845000000000 ] - [ -0.0013483400000000, -0.0009797700000000, -0.0042016500000000 ] - [ 0.0000617400000000, 0.0000084900000000, -0.0038876400000000 ] - [ -0.0004436500000000, -0.0003785300000000, -0.0028461700000000 ]