# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4436c0a-2561-4a02-9b92-c50f94c88a69/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 Hg3(SeI)2 / C2/m (12) / materials id 571404](https://mdr.nims.go.jp/datasets/1230f70b-3bb7-4341-939c-7c387e6788a4) ## 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/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.566125845000000, -4.746384995000000, 0.010050285000000 ] # a - [ 9.566125845000000, 4.746384995000000, 0.010050285000000 ] # b - [ -4.791498600000000, 0.000000000000000, 9.930844770000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.821244520000000, 0.331441700000000, 0.307396250000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.914160340000000, 0.914160340000000, 0.263043370000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.384976470000000, 0.857149490000000, 0.002608030000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.222133520000000, 0.222133520000000, 0.275080510000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.857149490000000, 0.384976470000000, 0.002608030000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.178755480000000, 0.668558300000000, 0.692603750000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.142850510000000, 0.615023530000000, 0.997391970000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.331441700000000, 0.821244520000000, 0.307396250000000 ] mass: 200.590000 - symbol: Hg # 9 coordinates: [ 0.777866480000000, 0.777866480000000, 0.724919490000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.085839660000000, 0.085839660000000, 0.736956630000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.615023530000000, 0.142850510000000, 0.997391970000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.668558300000000, 0.178755480000000, 0.692603750000000 ] mass: 200.590000 - symbol: Se # 13 coordinates: [ 0.541855040000000, 0.069400400000000, 0.743361750000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.930599600000000, 0.458144960000000, 0.256638250000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.458144960000000, 0.930599600000000, 0.256638250000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.195285450000000, 0.668723430000000, 0.251710970000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.069400400000000, 0.541855040000000, 0.743361750000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.668723430000000, 0.195285450000000, 0.251710970000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.804714550000000, 0.331276570000000, 0.748289030000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.331276570000000, 0.804714550000000, 0.748289030000000 ] mass: 78.960000 - symbol: I # 21 coordinates: [ 0.869877220000000, 0.869877220000000, 0.499971070000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.384329670000000, 0.384329670000000, 0.492921900000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.750704700000000, 0.750704700000000, 0.997279290000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.249295300000000, 0.249295300000000, 0.002720710000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.615670330000000, 0.615670330000000, 0.507078100000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.130122780000000, 0.130122780000000, 0.500028930000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.052241281736502, -0.105343329824006, 0.025205713521857 ] # a* - [ 0.052241281736502, 0.105343329824006, 0.025205713521857 ] # b* - [ -0.000105739195885, 0.000000000000000, 0.100645350314035 ] # c*unit_cell: lattice: - [ 19.132251690000000, 0.000000000000000, 0.020100570000000 ] # a - [ 0.000000000000000, 9.492769989999999, 0.000000000000000 ] # b - [ -4.791498600000000, 0.000000000000000, 9.930844770000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.576343110000000, 0.755098590000000, 0.307396250000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.914160340000000, 0.000000000000000, 0.263043370000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.621062980000000, 0.236086510000000, 0.002608030000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.722133520000000, 0.500000000000000, 0.275080510000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.621062980000000, 0.763913490000000, 0.002608030000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.923656890000000, 0.744901410000000, 0.692603750000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.878937020000000, 0.736086510000000, 0.997391970000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.576343110000000, 0.244901410000000, 0.307396250000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.777866480000000, 0.000000000000000, 0.724919490000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.585839660000000, 0.500000000000000, 0.736956630000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.878937020000000, 0.263913490000000, 0.997391970000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.923656890000000, 0.255098590000000, 0.692603750000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.076343110000000, 0.255098590000000, 0.307396250000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 14 coordinates: [ 0.414160340000000, 0.500000000000000, 0.263043370000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 15 coordinates: [ 0.121062980000000, 0.736086510000000, 0.002608030000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 16 coordinates: [ 0.222133520000000, 0.000000000000000, 0.275080510000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 17 coordinates: [ 0.121062980000000, 0.263913490000000, 0.002608030000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 18 coordinates: [ 0.423656890000000, 0.244901410000000, 0.692603750000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 19 coordinates: [ 0.378937020000000, 0.236086510000000, 0.997391970000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 20 coordinates: [ 0.076343110000000, 0.744901410000000, 0.307396250000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 21 coordinates: [ 0.277866480000000, 0.500000000000000, 0.724919490000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 22 coordinates: [ 0.085839660000000, 0.000000000000000, 0.736956630000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 23 coordinates: [ 0.378937020000000, 0.763913490000000, 0.997391970000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 24 coordinates: [ 0.423656890000000, 0.755098590000000, 0.692603750000000 ] mass: 200.590000 reduced_to: 12 - symbol: Se # 25 coordinates: [ 0.805627720000000, 0.263772680000000, 0.743361750000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.694372280000000, 0.763772680000000, 0.256638250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.694372280000000, 0.236227320000000, 0.256638250000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.932004440000000, 0.736718990000000, 0.251710970000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.805627720000000, 0.736227320000000, 0.743361750000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.932004440000000, 0.263281010000000, 0.251710970000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.567995560000000, 0.763281010000000, 0.748289030000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.567995560000000, 0.236718990000000, 0.748289030000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.305627720000000, 0.763772680000000, 0.743361750000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 34 coordinates: [ 0.194372280000000, 0.263772680000000, 0.256638250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 35 coordinates: [ 0.194372280000000, 0.736227320000000, 0.256638250000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 36 coordinates: [ 0.432004440000000, 0.236718990000000, 0.251710970000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 37 coordinates: [ 0.305627720000000, 0.236227320000000, 0.743361750000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 38 coordinates: [ 0.432004440000000, 0.763281010000000, 0.251710970000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 39 coordinates: [ 0.067995560000000, 0.263281010000000, 0.748289030000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 40 coordinates: [ 0.067995560000000, 0.736718990000000, 0.748289030000000 ] mass: 78.960000 reduced_to: 32 - symbol: I # 41 coordinates: [ 0.869877220000000, 0.000000000000000, 0.499971070000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.884329670000000, 0.500000000000000, 0.492921900000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.750704700000000, 0.000000000000000, 0.997279290000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.749295300000000, 0.500000000000000, 0.002720710000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.615670330000000, 0.000000000000000, 0.507078100000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.630122780000000, 0.500000000000000, 0.500028930000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.369877220000000, 0.500000000000000, 0.499971070000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 50 coordinates: [ 0.384329670000000, 0.000000000000000, 0.492921900000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 51 coordinates: [ 0.250704700000000, 0.500000000000000, 0.997279290000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 52 coordinates: [ 0.249295300000000, 0.000000000000000, 0.002720710000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 53 coordinates: [ 0.115670330000000, 0.500000000000000, 0.507078100000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 55 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 56 coordinates: [ 0.130122780000000, 0.000000000000000, 0.500028930000000 ] mass: 126.904470 reduced_to: 48supercell: lattice: - [ 19.132251690000000, 0.000000000000000, 0.020100570000000 ] # a - [ 0.000000000000000, 18.985539979999999, 0.000000000000000 ] # b - [ -4.791498600000000, 0.000000000000000, 9.930844770000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.576343110000000, 0.377549295000000, 0.307396250000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.576343110000000, 0.877549295000000, 0.307396250000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.914160340000000, 0.000000000000000, 0.263043370000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.914160340000000, 0.500000000000000, 0.263043370000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 5 coordinates: [ 0.621062980000000, 0.118043255000000, 0.002608030000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.621062980000000, 0.618043255000000, 0.002608030000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 7 coordinates: [ 0.722133520000000, 0.250000000000000, 0.275080510000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.722133520000000, 0.750000000000000, 0.275080510000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 9 coordinates: [ 0.621062980000000, 0.381956745000000, 0.002608030000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.621062980000000, 0.881956745000000, 0.002608030000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 11 coordinates: [ 0.923656890000000, 0.372450705000000, 0.692603750000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.923656890000000, 0.872450705000000, 0.692603750000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 13 coordinates: [ 0.878937020000000, 0.368043255000000, 0.997391970000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.878937020000000, 0.868043255000000, 0.997391970000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 15 coordinates: [ 0.576343110000000, 0.122450705000000, 0.307396250000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.576343110000000, 0.622450705000000, 0.307396250000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 17 coordinates: [ 0.777866480000000, 0.000000000000000, 0.724919490000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.777866480000000, 0.500000000000000, 0.724919490000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.585839660000000, 0.250000000000000, 0.736956630000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.585839660000000, 0.750000000000000, 0.736956630000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 21 coordinates: [ 0.878937020000000, 0.131956745000000, 0.997391970000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.878937020000000, 0.631956745000000, 0.997391970000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 23 coordinates: [ 0.923656890000000, 0.127549295000000, 0.692603750000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.923656890000000, 0.627549295000000, 0.692603750000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 25 coordinates: [ 0.076343110000000, 0.127549295000000, 0.307396250000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 26 coordinates: [ 0.076343110000000, 0.627549295000000, 0.307396250000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 27 coordinates: [ 0.414160340000000, 0.250000000000000, 0.263043370000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 28 coordinates: [ 0.414160340000000, 0.750000000000000, 0.263043370000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 29 coordinates: [ 0.121062980000000, 0.368043255000000, 0.002608030000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 30 coordinates: [ 0.121062980000000, 0.868043255000000, 0.002608030000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 31 coordinates: [ 0.222133520000000, 0.000000000000000, 0.275080510000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 32 coordinates: [ 0.222133520000000, 0.500000000000000, 0.275080510000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 33 coordinates: [ 0.121062980000000, 0.131956745000000, 0.002608030000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 34 coordinates: [ 0.121062980000000, 0.631956745000000, 0.002608030000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 35 coordinates: [ 0.423656890000000, 0.122450705000000, 0.692603750000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 36 coordinates: [ 0.423656890000000, 0.622450705000000, 0.692603750000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 37 coordinates: [ 0.378937020000000, 0.118043255000000, 0.997391970000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 38 coordinates: [ 0.378937020000000, 0.618043255000000, 0.997391970000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 39 coordinates: [ 0.076343110000000, 0.372450705000000, 0.307396250000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 40 coordinates: [ 0.076343110000000, 0.872450705000000, 0.307396250000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 41 coordinates: [ 0.277866480000000, 0.250000000000000, 0.724919490000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 42 coordinates: [ 0.277866480000000, 0.750000000000000, 0.724919490000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 43 coordinates: [ 0.085839660000000, 0.000000000000000, 0.736956630000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 44 coordinates: [ 0.085839660000000, 0.500000000000000, 0.736956630000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 45 coordinates: [ 0.378937020000000, 0.381956745000000, 0.997391970000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 46 coordinates: [ 0.378937020000000, 0.881956745000000, 0.997391970000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 47 coordinates: [ 0.423656890000000, 0.377549295000000, 0.692603750000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 48 coordinates: [ 0.423656890000000, 0.877549295000000, 0.692603750000000 ] mass: 200.590000 reduced_to: 23 - symbol: Se # 49 coordinates: [ 0.805627720000000, 0.131886340000000, 0.743361750000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.805627720000000, 0.631886340000000, 0.743361750000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.694372280000000, 0.381886340000000, 0.256638250000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.694372280000000, 0.881886340000000, 0.256638250000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 53 coordinates: [ 0.694372280000000, 0.118113660000000, 0.256638250000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.694372280000000, 0.618113660000000, 0.256638250000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.932004440000000, 0.368359495000000, 0.251710970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.932004440000000, 0.868359495000000, 0.251710970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.805627720000000, 0.368113660000000, 0.743361750000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.805627720000000, 0.868113660000000, 0.743361750000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.932004440000000, 0.131640505000000, 0.251710970000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.932004440000000, 0.631640505000000, 0.251710970000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 61 coordinates: [ 0.567995560000000, 0.381640505000000, 0.748289030000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.567995560000000, 0.881640505000000, 0.748289030000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.567995560000000, 0.118359495000000, 0.748289030000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.567995560000000, 0.618359495000000, 0.748289030000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 65 coordinates: [ 0.305627720000000, 0.381886340000000, 0.743361750000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 66 coordinates: [ 0.305627720000000, 0.881886340000000, 0.743361750000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 67 coordinates: [ 0.194372280000000, 0.131886340000000, 0.256638250000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 68 coordinates: [ 0.194372280000000, 0.631886340000000, 0.256638250000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 69 coordinates: [ 0.194372280000000, 0.368113660000000, 0.256638250000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 70 coordinates: [ 0.194372280000000, 0.868113660000000, 0.256638250000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 71 coordinates: [ 0.432004440000000, 0.118359495000000, 0.251710970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 72 coordinates: [ 0.432004440000000, 0.618359495000000, 0.251710970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 73 coordinates: [ 0.305627720000000, 0.118113660000000, 0.743361750000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 74 coordinates: [ 0.305627720000000, 0.618113660000000, 0.743361750000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 75 coordinates: [ 0.432004440000000, 0.381640505000000, 0.251710970000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 76 coordinates: [ 0.432004440000000, 0.881640505000000, 0.251710970000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 77 coordinates: [ 0.067995560000000, 0.131640505000000, 0.748289030000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 78 coordinates: [ 0.067995560000000, 0.631640505000000, 0.748289030000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 79 coordinates: [ 0.067995560000000, 0.368359495000000, 0.748289030000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 80 coordinates: [ 0.067995560000000, 0.868359495000000, 0.748289030000000 ] mass: 78.960000 reduced_to: 63 - symbol: I # 81 coordinates: [ 0.869877220000000, 0.000000000000000, 0.499971070000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.869877220000000, 0.500000000000000, 0.499971070000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.884329670000000, 0.250000000000000, 0.492921900000000 ] mass: 126.904470 reduced_to: 83 - symbol: I # 84 coordinates: [ 0.884329670000000, 0.750000000000000, 0.492921900000000 ] mass: 126.904470 reduced_to: 83 - symbol: I # 85 coordinates: [ 0.750704700000000, 0.000000000000000, 0.997279290000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.750704700000000, 0.500000000000000, 0.997279290000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.749295300000000, 0.250000000000000, 0.002720710000000 ] mass: 126.904470 reduced_to: 87 - symbol: I # 88 coordinates: [ 0.749295300000000, 0.750000000000000, 0.002720710000000 ] mass: 126.904470 reduced_to: 87 - symbol: I # 89 coordinates: [ 0.615670330000000, 0.000000000000000, 0.507078100000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.615670330000000, 0.500000000000000, 0.507078100000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 92 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.630122780000000, 0.250000000000000, 0.500028930000000 ] mass: 126.904470 reduced_to: 95 - symbol: I # 96 coordinates: [ 0.630122780000000, 0.750000000000000, 0.500028930000000 ] mass: 126.904470 reduced_to: 95 - symbol: I # 97 coordinates: [ 0.369877220000000, 0.250000000000000, 0.499971070000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 98 coordinates: [ 0.369877220000000, 0.750000000000000, 0.499971070000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 99 coordinates: [ 0.384329670000000, 0.000000000000000, 0.492921900000000 ] mass: 126.904470 reduced_to: 83 - symbol: I # 100 coordinates: [ 0.384329670000000, 0.500000000000000, 0.492921900000000 ] mass: 126.904470 reduced_to: 83 - symbol: I # 101 coordinates: [ 0.250704700000000, 0.250000000000000, 0.997279290000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 102 coordinates: [ 0.250704700000000, 0.750000000000000, 0.997279290000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 103 coordinates: [ 0.249295300000000, 0.000000000000000, 0.002720710000000 ] mass: 126.904470 reduced_to: 87 - symbol: I # 104 coordinates: [ 0.249295300000000, 0.500000000000000, 0.002720710000000 ] mass: 126.904470 reduced_to: 87 - symbol: I # 105 coordinates: [ 0.115670330000000, 0.250000000000000, 0.507078100000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 106 coordinates: [ 0.115670330000000, 0.750000000000000, 0.507078100000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 107 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 109 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 110 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 111 coordinates: [ 0.130122780000000, 0.000000000000000, 0.500028930000000 ] mass: 126.904470 reduced_to: 95 - symbol: I # 112 coordinates: [ 0.130122780000000, 0.500000000000000, 0.500028930000000 ] mass: 126.904470 reduced_to: 95displacements:- atom: 1 displacement: [ 0.0099999944810785, 0.0000000000000000, 0.0000105061125226 ] forces: - [ -0.1258403100000000, 0.0009413600000000, -0.0000157200000000 ] - [ -0.0004830900000000, -0.0004453700000000, -0.0000226400000000 ] - [ 0.0001312200000000, -0.0000600300000000, -0.0000507200000000 ] - [ 0.0004600200000000, 0.0001800300000000, 0.0000212700000000 ] - [ -0.0006957500000000, 0.0003410100000000, -0.0003001800000000 ] - [ -0.0006551900000000, 0.0004958200000000, 0.0000612900000000 ] - [ 0.0029635100000000, -0.0056210300000000, 0.0011575600000000 ] - [ -0.0000809100000000, 0.0000905000000000, 0.0005482600000000 ] - [ -0.0007513500000000, 0.0000637200000000, -0.0056647700000000 ] - [ -0.0004100200000000, -0.0004887300000000, 0.0001293600000000 ] - [ 0.0007038900000000, 0.0006219200000000, 0.0004728300000000 ] - [ 0.0004370700000000, 0.0003753000000000, 0.0000740800000000 ] - [ 0.0007146000000000, 0.0005558400000000, -0.0000929600000000 ] - [ 0.0003562800000000, 0.0004666800000000, -0.0001710800000000 ] - [ -0.0015153800000000, 0.0003532800000000, -0.0001582100000000 ] - [ -0.0006058500000000, 0.0004198200000000, 0.0000404100000000 ] - [ 0.0000669100000000, -0.0001043500000000, -0.0005673800000000 ] - [ -0.0000479500000000, 0.0002235700000000, -0.0009453100000000 ] - [ -0.0005576400000000, -0.0002381500000000, -0.0003272200000000 ] - [ -0.0001207200000000, -0.0000168900000000, 0.0000079600000000 ] - [ 0.0006722700000000, -0.0007749300000000, -0.0001278200000000 ] - [ 0.0005182900000000, -0.0002951200000000, -0.0001792300000000 ] - [ 0.0005508600000000, -0.0008691500000000, 0.0004038800000000 ] - [ 0.0005509000000000, -0.0001130500000000, 0.0002695400000000 ] - [ -0.0001806300000000, -0.0003468100000000, 0.0001116100000000 ] - [ -0.0001806100000000, -0.0004558500000000, 0.0000854100000000 ] - [ 0.0029760800000000, 0.0055445200000000, -0.0002672700000000 ] - [ 0.0001482800000000, -0.0000819300000000, -0.0000680000000000 ] - [ 0.0001747600000000, 0.0004035500000000, 0.0003905500000000 ] - [ -0.0001951100000000, 0.0005060200000000, 0.0002214800000000 ] - [ -0.0001009500000000, 0.0000634700000000, 0.0005111800000000 ] - [ 0.0002002000000000, -0.0001706300000000, 0.0004663900000000 ] - [ 0.0001108700000000, -0.0002271100000000, 0.0002814400000000 ] - [ -0.0000401300000000, -0.0006591200000000, 0.0002651300000000 ] - [ 0.0000925600000000, 0.0008484200000000, -0.0003761800000000 ] - [ 0.0003260100000000, 0.0001216700000000, -0.0003001900000000 ] - [ -0.0001042700000000, 0.0006841500000000, 0.0001368500000000 ] - [ -0.0000459900000000, 0.0004916400000000, -0.0001443300000000 ] - [ 0.0001324100000000, 0.0003795800000000, 0.0001545200000000 ] - [ -0.0003177600000000, 0.0004181700000000, 0.0000437600000000 ] - [ 0.0002949200000000, 0.0003379100000000, -0.0001246400000000 ] - [ 0.0001953200000000, -0.0000326000000000, -0.0004498900000000 ] - [ -0.0000220700000000, -0.0000116900000000, 0.0000657300000000 ] - [ 0.0002924200000000, 0.0000247900000000, 0.0003782100000000 ] - [ -0.0003121100000000, -0.0010735100000000, 0.0051384700000000 ] - [ 0.0002171000000000, -0.0005082700000000, -0.0001762300000000 ] - [ -0.0004720300000000, -0.0005875200000000, -0.0004639100000000 ] - [ 0.0003559000000000, -0.0003781600000000, -0.0000974700000000 ] - [ 0.0001763700000000, -0.0000809100000000, -0.0000166100000000 ] - [ 0.0001990200000000, -0.0003577300000000, 0.0000887900000000 ] - [ 0.0631505000000000, 0.0046848000000000, -0.0102769100000000 ] - [ -0.0002344500000000, -0.0002793600000000, -0.0000002200000000 ] - [ -0.0000308600000000, 0.0010195300000000, 0.0001627900000000 ] - [ -0.0001883600000000, 0.0002873700000000, -0.0000210800000000 ] - [ 0.0000562700000000, 0.0008583400000000, -0.0005452200000000 ] - [ 0.0002133100000000, 0.0008702500000000, -0.0004441000000000 ] - [ 0.0002267100000000, 0.0001921400000000, -0.0000089200000000 ] - [ 0.0002505400000000, 0.0002740600000000, -0.0000042300000000 ] - [ 0.0001636500000000, -0.0008484100000000, -0.0005263400000000 ] - [ 0.0000873700000000, -0.0009135500000000, -0.0004752300000000 ] - [ 0.0004005300000000, -0.0007202600000000, 0.0008466800000000 ] - [ -0.0002116300000000, -0.0008642100000000, 0.0004651500000000 ] - [ 0.0000843400000000, 0.0008447300000000, 0.0005003700000000 ] - [ -0.0001510400000000, 0.0009808200000000, 0.0004704300000000 ] - [ 0.0007021900000000, -0.0003236600000000, -0.0001606100000000 ] - [ 0.0002706200000000, -0.0002318500000000, 0.0000350400000000 ] - [ -0.0003518200000000, -0.0002498000000000, -0.0000048700000000 ] - [ -0.0004253100000000, -0.0001619400000000, -0.0000331200000000 ] - [ -0.0004510900000000, 0.0002244200000000, -0.0000234800000000 ] - [ -0.0003147500000000, 0.0002108700000000, -0.0000295000000000 ] - [ 0.0005910200000000, 0.0000176300000000, -0.0006013700000000 ] - [ 0.0003178000000000, 0.0007743500000000, -0.0004441800000000 ] - [ 0.0004071100000000, 0.0001062000000000, 0.0001805500000000 ] - [ 0.0003074100000000, 0.0002347600000000, 0.0001219300000000 ] - [ 0.0597409500000000, -0.0053192500000000, 0.0102793500000000 ] - [ 0.0002879200000000, -0.0007799400000000, -0.0004404600000000 ] - [ -0.0004326600000000, -0.0007598600000000, 0.0002784100000000 ] - [ -0.0005256700000000, -0.0007914300000000, 0.0002671200000000 ] - [ -0.0005106900000000, 0.0007429900000000, 0.0002678200000000 ] - [ -0.0003289800000000, 0.0008118200000000, 0.0004132700000000 ] - [ 0.0006029200000000, 0.0000654500000000, -0.0002822900000000 ] - [ 0.0005305500000000, -0.0001689700000000, -0.0004204900000000 ] - [ -0.0010077900000000, 0.0003745800000000, -0.0013726000000000 ] - [ -0.0004268800000000, -0.0000276500000000, -0.0003484900000000 ] - [ -0.0000169000000000, 0.0000946200000000, 0.0001275100000000 ] - [ -0.0005641800000000, -0.0006104100000000, 0.0004267400000000 ] - [ -0.0007671200000000, 0.0006984400000000, 0.0008369900000000 ] - [ 0.0000359100000000, -0.0000296500000000, -0.0000703500000000 ] - [ 0.0005051400000000, 0.0000366300000000, 0.0003909100000000 ] - [ -0.0004754200000000, -0.0013649500000000, -0.0004948400000000 ] - [ -0.0002540000000000, 0.0000251000000000, -0.0000559200000000 ] - [ -0.0001216300000000, 0.0000061400000000, -0.0000121500000000 ] - [ -0.0001173700000000, 0.0000227400000000, -0.0000280300000000 ] - [ -0.0002325600000000, -0.0000438300000000, -0.0000465000000000 ] - [ -0.0012021400000000, -0.0006767200000000, 0.0007500100000000 ] - [ -0.0006080900000000, 0.0000152700000000, 0.0002170600000000 ] - [ 0.0003177100000000, -0.0003016900000000, 0.0007389900000000 ] - [ 0.0006878100000000, 0.0000285000000000, -0.0002129900000000 ] - [ -0.0003878900000000, -0.0000737700000000, -0.0002628700000000 ] - [ -0.0003658500000000, 0.0001881900000000, -0.0001337100000000 ] - [ -0.0009481200000000, -0.0006926900000000, -0.0007728700000000 ] - [ -0.0000308900000000, 0.0000382700000000, 0.0000955700000000 ] - [ -0.0001470600000000, -0.0000867000000000, -0.0001721100000000 ] - [ -0.0007850800000000, 0.0006267300000000, -0.0005010200000000 ] - [ 0.0001727000000000, -0.0000398800000000, 0.0000728200000000 ] - [ 0.0003536300000000, 0.0000092200000000, 0.0002883000000000 ] - [ 0.0003268700000000, -0.0000184100000000, 0.0000249200000000 ] - [ 0.0013564700000000, 0.0000356000000000, 0.0000644200000000 ] - [ 0.0016500800000000, -0.0000237700000000, 0.0000473000000000 ] - [ 0.0000956300000000, 0.0000078300000000, 0.0000152000000000 ] - [ -0.0007353700000000, -0.0000081000000000, 0.0002370400000000 ] - [ -0.0008242200000000, 0.0000482600000000, 0.0001863800000000 ]- atom: 1 displacement: [ -0.0099999944810785, 0.0000000000000000, -0.0000105061125226 ] forces: - [ 0.1249382500000000, -0.0019121100000000, 0.0015220600000000 ] - [ -0.0002885200000000, -0.0003917800000000, 0.0000410500000000 ] - [ 0.0000432900000000, 0.0000600700000000, -0.0000379700000000 ] - [ -0.0002864000000000, -0.0001815400000000, -0.0001105300000000 ] - [ 0.0001105000000000, 0.0006553600000000, 0.0006657100000000 ] - [ 0.0000698000000000, 0.0004994300000000, 0.0003044400000000 ] - [ -0.0032173900000000, 0.0055946900000000, -0.0001575500000000 ] - [ -0.0002130200000000, -0.0000897800000000, 0.0004619700000000 ] - [ 0.0001840100000000, -0.0010589000000000, 0.0060065600000000 ] - [ -0.0001752600000000, -0.0005078100000000, 0.0002367100000000 ] - [ 0.0000697500000000, 0.0002152100000000, -0.0004917200000000 ] - [ 0.0003353600000000, 0.0004615900000000, -0.0000930000000000 ] - [ -0.0001289300000000, 0.0004405400000000, -0.0002706800000000 ] - [ 0.0002301900000000, 0.0005296700000000, -0.0001946400000000 ] - [ 0.0007432000000000, 0.0004801300000000, 0.0001725200000000 ] - [ -0.0001659500000000, 0.0004202200000000, -0.0000243600000000 ] - [ 0.0002290200000000, 0.0001042100000000, -0.0004416400000000 ] - [ 0.0003458700000000, -0.0002225900000000, -0.0000603300000000 ] - [ 0.0003830200000000, 0.0002378400000000, 0.0004188000000000 ] - [ -0.0000529900000000, 0.0000169000000000, 0.0000811900000000 ] - [ -0.0000870000000000, -0.0002202300000000, -0.0002377900000000 ] - [ 0.0000673500000000, -0.0007025100000000, -0.0001862400000000 ] - [ 0.0002223100000000, 0.0000328100000000, -0.0004239400000000 ] - [ 0.0002220500000000, -0.0007249800000000, -0.0002894200000000 ] - [ -0.0005908400000000, -0.0004899600000000, -0.0000920600000000 ] - [ -0.0005908700000000, -0.0003816100000000, -0.0000662900000000 ] - [ -0.0028431100000000, -0.0055713900000000, 0.0001672800000000 ] - [ 0.0000252900000000, 0.0000824500000000, -0.0000206500000000 ] - [ -0.0007590300000000, 0.0005930700000000, -0.0000234700000000 ] - [ -0.0003905400000000, 0.0004903000000000, 0.0001447100000000 ] - [ -0.0001944000000000, -0.0000633000000000, 0.0004981800000000 ] - [ -0.0004945900000000, 0.0001689600000000, 0.0005418300000000 ] - [ -0.0006951200000000, -0.0007681100000000, 0.0000844900000000 ] - [ -0.0005444600000000, -0.0003385400000000, 0.0001009000000000 ] - [ 0.0006788900000000, -0.0000109200000000, 0.0003563400000000 ] - [ 0.0004457300000000, 0.0007144300000000, 0.0002800400000000 ] - [ 0.0006895700000000, 0.0003124200000000, -0.0005041200000000 ] - [ 0.0006317800000000, 0.0005038100000000, -0.0002224400000000 ] - [ -0.0009038500000000, 0.0004576500000000, -0.0001363800000000 ] - [ -0.0004540100000000, 0.0004188200000000, -0.0000237200000000 ] - [ -0.0000009300000000, -0.0003370300000000, -0.0008845900000000 ] - [ 0.0000999700000000, 0.0000322700000000, -0.0005597500000000 ] - [ -0.0001516800000000, 0.0000121500000000, 0.0000231000000000 ] - [ -0.0004647900000000, -0.0000245900000000, -0.0002879800000000 ] - [ 0.0008803400000000, 0.0000772900000000, -0.0055286500000000 ] - [ 0.0003686200000000, -0.0004883300000000, -0.0001899800000000 ] - [ 0.0012428700000000, -0.0002493800000000, 0.0004443000000000 ] - [ 0.0004162600000000, -0.0004589900000000, 0.0000777400000000 ] - [ 0.0003549800000000, -0.0004011500000000, 0.0000400600000000 ] - [ 0.0003322900000000, -0.0001234400000000, -0.0000657800000000 ] - [ -0.0610061600000000, -0.0050622800000000, 0.0096064900000000 ] - [ -0.0002969300000000, -0.0002022100000000, -0.0000229400000000 ] - [ -0.0005023500000000, -0.0005417000000000, -0.0001852800000000 ] - [ -0.0003425200000000, 0.0001932600000000, -0.0000020000000000 ] - [ 0.0004642900000000, 0.0008036900000000, -0.0003400100000000 ] - [ 0.0003073700000000, 0.0007916700000000, -0.0004415900000000 ] - [ 0.0003045500000000, 0.0002890500000000, 0.0000312400000000 ] - [ 0.0002810100000000, 0.0002076300000000, 0.0000276800000000 ] - [ 0.0003572000000000, -0.0008137700000000, -0.0003591500000000 ] - [ 0.0004335500000000, -0.0007480100000000, -0.0004101200000000 ] - [ -0.0009216000000000, -0.0009427600000000, 0.0000291100000000 ] - [ -0.0003085900000000, -0.0007978300000000, 0.0004206200000000 ] - [ -0.0006040100000000, 0.0008176400000000, 0.0003853100000000 ] - [ -0.0003690200000000, 0.0006816900000000, 0.0004155700000000 ] - [ -0.0001692600000000, -0.0001585600000000, 0.0001748800000000 ] - [ 0.0002612100000000, -0.0002494100000000, -0.0000111400000000 ] - [ -0.0001793700000000, -0.0002320300000000, -0.0000182000000000 ] - [ -0.0001060500000000, -0.0003192100000000, 0.0000101400000000 ] - [ -0.0000799000000000, 0.0002572800000000, 0.0000004500000000 ] - [ -0.0002160700000000, 0.0002706300000000, 0.0000057800000000 ] - [ -0.0000675500000000, 0.0016406200000000, -0.0002823300000000 ] - [ 0.0002028600000000, 0.0008869300000000, -0.0004406600000000 ] - [ 0.0001246900000000, 0.0003750100000000, -0.0001564900000000 ] - [ 0.0002241600000000, 0.0002470400000000, -0.0000980400000000 ] - [ -0.0618072200000000, 0.0037495100000000, -0.0118608800000000 ] - [ 0.0002332500000000, -0.0008820900000000, -0.0004448800000000 ] - [ -0.0000873800000000, -0.0009024900000000, 0.0006075000000000 ] - [ 0.0000046500000000, -0.0008698700000000, 0.0006183300000000 ] - [ -0.0000100900000000, 0.0009185900000000, 0.0006176700000000 ] - [ -0.0001913800000000, 0.0008499200000000, 0.0004724400000000 ] - [ 0.0007403200000000, -0.0000656900000000, -0.0002027500000000 ] - [ 0.0008111800000000, 0.0001691500000000, -0.0000640300000000 ] - [ 0.0002195400000000, -0.0003746300000000, 0.0007493800000000 ] - [ -0.0003598700000000, 0.0000280000000000, -0.0002773400000000 ] - [ 0.0000290800000000, -0.0000944000000000, 0.0000928700000000 ] - [ 0.0005780300000000, 0.0006125900000000, -0.0002094900000000 ] - [ 0.0007556500000000, -0.0007007100000000, -0.0010620700000000 ] - [ -0.0000485400000000, 0.0000295400000000, -0.0001494300000000 ] - [ 0.0002815500000000, -0.0000358000000000, 0.0002344700000000 ] - [ 0.0012764700000000, 0.0013158800000000, 0.0010897300000000 ] - [ 0.0002534000000000, -0.0000258600000000, 0.0000555600000000 ] - [ 0.0001216500000000, -0.0000057600000000, 0.0000122000000000 ] - [ 0.0001173100000000, -0.0000227100000000, 0.0000279900000000 ] - [ 0.0002322900000000, 0.0000439000000000, 0.0000461900000000 ] - [ -0.0001474300000000, 0.0007270300000000, -0.0002832100000000 ] - [ -0.0007347700000000, -0.0000159500000000, 0.0002676600000000 ] - [ 0.0010282700000000, 0.0003012600000000, -0.0012230300000000 ] - [ 0.0006560500000000, -0.0000283900000000, -0.0002719200000000 ] - [ -0.0003980000000000, 0.0000737700000000, -0.0003621200000000 ] - [ -0.0004181300000000, -0.0001877500000000, -0.0004915800000000 ] - [ 0.0009596500000000, 0.0006902400000000, 0.0009885100000000 ] - [ 0.0000441200000000, -0.0000379600000000, 0.0001251800000000 ] - [ 0.0001356700000000, 0.0000866300000000, -0.0000475300000000 ] - [ 0.0007718600000000, -0.0006244100000000, 0.0002785200000000 ] - [ 0.0006142300000000, 0.0000394000000000, 0.0005528900000000 ] - [ 0.0004333400000000, -0.0000088000000000, 0.0003371900000000 ] - [ -0.0003262600000000, 0.0000187500000000, -0.0000242900000000 ] - [ -0.0013556800000000, -0.0000305700000000, -0.0000665900000000 ] - [ -0.0016494300000000, 0.0000199200000000, -0.0000487900000000 ] - [ -0.0000950400000000, -0.0000078500000000, -0.0000148500000000 ] - [ -0.0006076000000000, 0.0000078300000000, 0.0002477500000000 ] - [ -0.0005191600000000, -0.0000479300000000, 0.0002990700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010553600000000, -0.0164698300000000, -0.0001152100000000 ] - [ -0.0004128700000000, 0.0003376900000000, 0.0001145100000000 ] - [ -0.0000308900000000, 0.0001327000000000, -0.0000940600000000 ] - [ 0.0002552400000000, -0.0001464000000000, -0.0000463700000000 ] - [ -0.0005678800000000, 0.0008215100000000, 0.0002460800000000 ] - [ -0.0000388100000000, 0.0005043200000000, 0.0001128300000000 ] - [ -0.0038895500000000, 0.0000012200000000, 0.0015846900000000 ] - [ 0.0000067100000000, 0.0005930000000000, 0.0006387000000000 ] - [ -0.0002963800000000, -0.0016804600000000, 0.0001663000000000 ] - [ -0.0003396900000000, -0.0000537800000000, 0.0001756900000000 ] - [ 0.0005910800000000, 0.0002520900000000, -0.0001555200000000 ] - [ 0.0003429800000000, 0.0006757900000000, 0.0000582200000000 ] - [ 0.0002343800000000, 0.0003665500000000, 0.0000204500000000 ] - [ 0.0003102200000000, 0.0007801600000000, -0.0002119500000000 ] - [ -0.0003250700000000, 0.0030601900000000, 0.0017575800000000 ] - [ -0.0003838600000000, 0.0032167200000000, -0.0019901100000000 ] - [ -0.0000093100000000, 0.0003270900000000, -0.0005952600000000 ] - [ 0.0032189100000000, -0.0004251900000000, 0.0024698700000000 ] - [ 0.0022344300000000, -0.0005523300000000, -0.0025535000000000 ] - [ -0.0000818500000000, 0.0004836700000000, 0.0000857400000000 ] - [ 0.0002739200000000, -0.0006793500000000, -0.0004436900000000 ] - [ 0.0003199100000000, -0.0005864300000000, 0.0002291400000000 ] - [ 0.0000810300000000, -0.0005240700000000, 0.0002154800000000 ] - [ 0.0008388900000000, -0.0005261500000000, -0.0002848600000000 ] - [ -0.0004228900000000, -0.0004187400000000, -0.0000549900000000 ] - [ -0.0003142600000000, -0.0004196700000000, 0.0001146900000000 ] - [ 0.0039154800000000, 0.0002518900000000, 0.0011975000000000 ] - [ -0.0000380400000000, 0.0005318100000000, -0.0000252900000000 ] - [ -0.0002203400000000, 0.0003419300000000, 0.0002183100000000 ] - [ -0.0002825600000000, 0.0007688200000000, 0.0001939900000000 ] - [ 0.0000069900000000, 0.0000880100000000, 0.0005711000000000 ] - [ -0.0001811600000000, -0.0001110600000000, 0.0003301900000000 ] - [ -0.0002655400000000, -0.0005858700000000, 0.0001932200000000 ] - [ -0.0002410500000000, -0.0005377700000000, 0.0002110800000000 ] - [ 0.0008134700000000, 0.0005835500000000, 0.0005797400000000 ] - [ 0.0000890900000000, 0.0003984400000000, -0.0005479000000000 ] - [ 0.0006105800000000, 0.0008917200000000, 0.0002903800000000 ] - [ 0.0000263500000000, 0.0005997400000000, -0.0005072700000000 ] - [ -0.0003465800000000, 0.0002771400000000, 0.0000701200000000 ] - [ -0.0003856300000000, 0.0005557600000000, -0.0000220400000000 ] - [ 0.0004870800000000, -0.0002083800000000, -0.0003743300000000 ] - [ 0.0000761900000000, 0.0002295300000000, -0.0005537500000000 ] - [ -0.0000405400000000, 0.0000849500000000, 0.0000864800000000 ] - [ 0.0000269400000000, -0.0000919700000000, 0.0001389300000000 ] - [ 0.0001907200000000, -0.0016743500000000, 0.0000874200000000 ] - [ 0.0003448600000000, -0.0000646400000000, -0.0002055100000000 ] - [ 0.0005532700000000, -0.0010635900000000, 0.0001803500000000 ] - [ 0.0003454500000000, -0.0000423600000000, -0.0000936700000000 ] - [ 0.0002647300000000, -0.0000879600000000, 0.0000350500000000 ] - [ -0.0004945100000000, -0.0004378300000000, -0.0006155000000000 ] - [ 0.0034312300000000, 0.0022809900000000, -0.0011178400000000 ] - [ -0.0002358800000000, -0.0005235900000000, 0.0000203400000000 ] - [ 0.0001171200000000, -0.0003354600000000, -0.0006191300000000 ] - [ -0.0004322400000000, -0.0003306100000000, 0.0002965300000000 ] - [ 0.0001877100000000, 0.0009328600000000, -0.0004090600000000 ] - [ 0.0003151400000000, 0.0007301300000000, -0.0004561000000000 ] - [ -0.0004301900000000, 0.0003318700000000, -0.0006182600000000 ] - [ 0.0003797400000000, 0.0000339900000000, 0.0000685100000000 ] - [ 0.0002979000000000, -0.0008536100000000, -0.0003604700000000 ] - [ 0.0001872900000000, -0.0007965800000000, -0.0004882000000000 ] - [ -0.0008626600000000, -0.0006005800000000, 0.0009823400000000 ] - [ -0.0001588700000000, -0.0011196000000000, 0.0003957800000000 ] - [ -0.0008571700000000, 0.0005927900000000, 0.0008324100000000 ] - [ -0.0002928800000000, 0.0008157800000000, 0.0005418400000000 ] - [ 0.0001891400000000, 0.0000190900000000, -0.0000535100000000 ] - [ 0.0002542100000000, -0.0004357000000000, 0.0000108200000000 ] - [ -0.0002768500000000, -0.0002254700000000, -0.0000200500000000 ] - [ -0.0002887300000000, -0.0002347700000000, 0.0000022200000000 ] - [ -0.0002443000000000, 0.0003371600000000, 0.0000280100000000 ] - [ -0.0003232600000000, 0.0001191300000000, -0.0000391200000000 ] - [ -0.0001757500000000, 0.0001633100000000, -0.0011248300000000 ] - [ 0.0004361400000000, 0.0003333200000000, -0.0000382300000000 ] - [ 0.0000738000000000, 0.0002375300000000, -0.0002321000000000 ] - [ 0.0003653900000000, 0.0001090100000000, 0.0001335400000000 ] - [ -0.0038954300000000, 0.0014848400000000, -0.0020524500000000 ] - [ 0.0002283100000000, -0.0011158700000000, -0.0004211800000000 ] - [ -0.0001717100000000, -0.0007971300000000, 0.0004125400000000 ] - [ -0.0004050000000000, -0.0007525800000000, 0.0004327500000000 ] - [ -0.0003122300000000, 0.0008954800000000, 0.0004105600000000 ] - [ -0.0002902400000000, 0.0007082100000000, 0.0004363100000000 ] - [ 0.0007496700000000, -0.0001725600000000, -0.0002490100000000 ] - [ 0.0004612100000000, 0.0002328600000000, -0.0000960200000000 ] - [ -0.0004567400000000, 0.0004208300000000, -0.0005628600000000 ] - [ -0.0005121600000000, -0.0002557400000000, -0.0004227500000000 ] - [ 0.0001946900000000, -0.0003368000000000, 0.0001254900000000 ] - [ 0.0001566600000000, 0.0004299300000000, -0.0003610700000000 ] - [ -0.0000475600000000, 0.0005265000000000, 0.0005282200000000 ] - [ -0.0001851200000000, -0.0003279100000000, -0.0000614800000000 ] - [ 0.0004711100000000, -0.0007704100000000, 0.0003120500000000 ] - [ -0.0020722600000000, 0.0052016000000000, 0.0047332500000000 ] - [ -0.0000290800000000, 0.0002970000000000, -0.0000285700000000 ] - [ -0.0001699300000000, -0.0003031800000000, -0.0000852400000000 ] - [ 0.0001180200000000, -0.0002160700000000, 0.0000699700000000 ] - [ -0.0001028400000000, 0.0001807600000000, -0.0000557700000000 ] - [ -0.0024299000000000, 0.0039837400000000, -0.0038625100000000 ] - [ -0.0006390400000000, -0.0006568200000000, 0.0002842500000000 ] - [ 0.0006395500000000, 0.0003585000000000, -0.0006273800000000 ] - [ 0.0007642400000000, -0.0002682800000000, -0.0002345800000000 ] - [ -0.0005012500000000, -0.0003460000000000, -0.0004334500000000 ] - [ -0.0002797500000000, 0.0004106600000000, -0.0001459900000000 ] - [ 0.0000588900000000, 0.0004026600000000, 0.0004878300000000 ] - [ 0.0001769200000000, -0.0002225200000000, 0.0002365200000000 ] - [ -0.0002024100000000, -0.0002428600000000, -0.0001956300000000 ] - [ -0.0001805100000000, 0.0003839300000000, -0.0003034800000000 ] - [ 0.0003423700000000, 0.0001137200000000, 0.0002246500000000 ] - [ 0.0004105800000000, -0.0001189400000000, 0.0003647100000000 ] - [ -0.0001514800000000, -0.0006542500000000, -0.0000214800000000 ] - [ 0.0000027500000000, 0.0005161500000000, 0.0008617200000000 ] - [ -0.0000720700000000, 0.0001132300000000, -0.0008212300000000 ] - [ 0.0001464300000000, -0.0004582900000000, 0.0000158600000000 ] - [ -0.0006856700000000, -0.0001034900000000, 0.0002410200000000 ] - [ -0.0006899800000000, 0.0001103400000000, 0.0002459900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018084700000000, 0.0156347700000000, -0.0002184400000000 ] - [ -0.0003590600000000, -0.0011734400000000, -0.0000958700000000 ] - [ 0.0002052200000000, -0.0001318700000000, 0.0000053800000000 ] - [ -0.0000817600000000, 0.0001442100000000, -0.0000431200000000 ] - [ -0.0000152700000000, 0.0001755500000000, 0.0001224900000000 ] - [ -0.0005440300000000, 0.0004912500000000, 0.0002526200000000 ] - [ 0.0036030600000000, 0.0000191200000000, -0.0005862700000000 ] - [ -0.0003004100000000, -0.0005902700000000, 0.0003721300000000 ] - [ -0.0002713600000000, 0.0006798100000000, 0.0002421800000000 ] - [ -0.0002458100000000, -0.0009414800000000, 0.0001903800000000 ] - [ 0.0001841400000000, 0.0005841100000000, 0.0001335600000000 ] - [ 0.0004294900000000, 0.0001618400000000, -0.0000775600000000 ] - [ 0.0003497700000000, 0.0006295500000000, -0.0003828400000000 ] - [ 0.0002763400000000, 0.0002167400000000, -0.0001537800000000 ] - [ -0.0004482600000000, -0.0022425000000000, -0.0017457300000000 ] - [ -0.0003884800000000, -0.0023567100000000, 0.0020017900000000 ] - [ 0.0003042300000000, -0.0003272800000000, -0.0004145300000000 ] - [ -0.0029040100000000, 0.0004249500000000, -0.0034606700000000 ] - [ -0.0024226600000000, 0.0005548900000000, 0.0026582000000000 ] - [ -0.0000914400000000, -0.0004816700000000, 0.0000031500000000 ] - [ 0.0003100700000000, -0.0003141100000000, 0.0000791400000000 ] - [ 0.0002652400000000, -0.0004119300000000, -0.0005928100000000 ] - [ 0.0006933800000000, -0.0003104900000000, -0.0002376300000000 ] - [ -0.0000637300000000, -0.0003125500000000, 0.0002633200000000 ] - [ -0.0003487000000000, -0.0004172100000000, 0.0000745900000000 ] - [ -0.0004571200000000, -0.0004181500000000, -0.0000953200000000 ] - [ -0.0037489000000000, -0.0002301100000000, -0.0012947400000000 ] - [ 0.0002111200000000, -0.0005294900000000, -0.0000635600000000 ] - [ -0.0003621100000000, 0.0006542700000000, 0.0001489500000000 ] - [ -0.0003032400000000, 0.0002281800000000, 0.0001719000000000 ] - [ -0.0003027900000000, -0.0000869000000000, 0.0004378400000000 ] - [ -0.0001127700000000, 0.0001087100000000, 0.0006767700000000 ] - [ -0.0003172000000000, -0.0004078300000000, 0.0001725300000000 ] - [ -0.0003427700000000, -0.0004609400000000, 0.0001548900000000 ] - [ -0.0000445800000000, 0.0002551800000000, -0.0006030600000000 ] - [ 0.0006808000000000, 0.0004376800000000, 0.0005238000000000 ] - [ -0.0000286600000000, 0.0001056900000000, -0.0006562000000000 ] - [ 0.0005552100000000, 0.0003961300000000, 0.0001389900000000 ] - [ -0.0004246100000000, 0.0005598400000000, -0.0000523000000000 ] - [ -0.0003864100000000, 0.0002816700000000, 0.0000421400000000 ] - [ -0.0001938200000000, 0.0002112300000000, -0.0006343300000000 ] - [ 0.0002180500000000, -0.0002290400000000, -0.0004564600000000 ] - [ -0.0001334500000000, -0.0000836200000000, 0.0000021300000000 ] - [ -0.0001983000000000, 0.0000917200000000, -0.0000476800000000 ] - [ 0.0003747200000000, 0.0006734500000000, -0.0004136300000000 ] - [ 0.0002399200000000, -0.0009307400000000, -0.0001610200000000 ] - [ 0.0002154600000000, 0.0002251300000000, -0.0002022500000000 ] - [ 0.0004260300000000, -0.0007935500000000, 0.0000732900000000 ] - [ 0.0002649500000000, -0.0003935200000000, -0.0000130300000000 ] - [ 0.0010219200000000, -0.0000435000000000, 0.0006351400000000 ] - [ -0.0040810200000000, -0.0027725900000000, 0.0010345300000000 ] - [ -0.0002956700000000, 0.0000417500000000, -0.0000437600000000 ] - [ -0.0006522500000000, 0.0008091000000000, 0.0005983500000000 ] - [ -0.0001003100000000, 0.0008080500000000, -0.0003175100000000 ] - [ 0.0003323900000000, 0.0007297900000000, -0.0004764700000000 ] - [ 0.0002052000000000, 0.0009317800000000, -0.0004299100000000 ] - [ 0.0009582600000000, 0.0001505600000000, 0.0006384400000000 ] - [ 0.0001514300000000, 0.0004479900000000, -0.0000452500000000 ] - [ 0.0002225600000000, -0.0008089400000000, -0.0005250600000000 ] - [ 0.0003332400000000, -0.0008645400000000, -0.0003975800000000 ] - [ 0.0003407100000000, -0.0010627000000000, -0.0001009800000000 ] - [ -0.0003614200000000, -0.0005431700000000, 0.0004896000000000 ] - [ 0.0003401100000000, 0.0010700400000000, 0.0000500700000000 ] - [ -0.0002263700000000, 0.0008452400000000, 0.0003428600000000 ] - [ 0.0003472400000000, -0.0005011900000000, 0.0000750500000000 ] - [ 0.0002775500000000, -0.0000458800000000, 0.0000129300000000 ] - [ -0.0002548000000000, -0.0002566300000000, -0.0000031900000000 ] - [ -0.0002436200000000, -0.0002459300000000, -0.0000255700000000 ] - [ -0.0002876200000000, 0.0001451500000000, -0.0000512400000000 ] - [ -0.0002079400000000, 0.0003622600000000, 0.0000151300000000 ] - [ 0.0007019800000000, 0.0014891400000000, 0.0002422600000000 ] - [ 0.0000856500000000, 0.0013247300000000, -0.0008449300000000 ] - [ 0.0004591800000000, 0.0002431700000000, 0.0002564700000000 ] - [ 0.0001668300000000, 0.0003723600000000, -0.0001098500000000 ] - [ 0.0045272100000000, -0.0031582700000000, 0.0011079300000000 ] - [ 0.0002924900000000, -0.0005463100000000, -0.0004642800000000 ] - [ -0.0003495200000000, -0.0008658200000000, 0.0004733000000000 ] - [ -0.0001175800000000, -0.0009077200000000, 0.0004524400000000 ] - [ -0.0002098600000000, 0.0007665200000000, 0.0004748600000000 ] - [ -0.0002305600000000, 0.0009533000000000, 0.0004492900000000 ] - [ 0.0005931400000000, 0.0001718400000000, -0.0002360100000000 ] - [ 0.0008789700000000, -0.0002321000000000, -0.0003887300000000 ] - [ -0.0003297400000000, -0.0004220500000000, -0.0000578500000000 ] - [ -0.0002755900000000, 0.0002559500000000, -0.0002039400000000 ] - [ -0.0001832900000000, 0.0003368500000000, 0.0000944100000000 ] - [ -0.0001389900000000, -0.0004223300000000, 0.0005745700000000 ] - [ 0.0000408000000000, -0.0005333400000000, -0.0007569700000000 ] - [ 0.0001711400000000, 0.0003272600000000, -0.0001583900000000 ] - [ 0.0003152400000000, 0.0007700700000000, 0.0003134600000000 ] - [ 0.0028188600000000, -0.0049857100000000, -0.0039077000000000 ] - [ 0.0000271900000000, -0.0002974900000000, 0.0000274600000000 ] - [ 0.0001686200000000, 0.0003035200000000, 0.0000845800000000 ] - [ -0.0001189500000000, 0.0002156300000000, -0.0000705100000000 ] - [ 0.0001011800000000, -0.0001798300000000, 0.0000545000000000 ] - [ 0.0011104200000000, -0.0042084100000000, 0.0045459000000000 ] - [ -0.0007040600000000, 0.0006561700000000, 0.0002004200000000 ] - [ 0.0007036700000000, -0.0003611100000000, 0.0001468100000000 ] - [ 0.0005798900000000, 0.0002676300000000, -0.0002504200000000 ] - [ -0.0002846900000000, 0.0003458200000000, -0.0001909100000000 ] - [ -0.0005035500000000, -0.0004082200000000, -0.0004794500000000 ] - [ -0.0000522700000000, -0.0004099300000000, -0.0002746300000000 ] - [ -0.0001628100000000, 0.0002226300000000, -0.0000154600000000 ] - [ 0.0001909200000000, 0.0002422700000000, -0.0000241400000000 ] - [ 0.0001621700000000, -0.0003756000000000, 0.0000794300000000 ] - [ 0.0004441100000000, -0.0001144500000000, 0.0004005500000000 ] - [ 0.0003763200000000, 0.0001196100000000, 0.0002610700000000 ] - [ 0.0001529600000000, 0.0006538600000000, 0.0000206600000000 ] - [ -0.0000012000000000, -0.0005136900000000, -0.0008430100000000 ] - [ 0.0000739000000000, -0.0001140300000000, 0.0008350800000000 ] - [ -0.0001454700000000, 0.0004570800000000, -0.0000157700000000 ] - [ -0.0006576200000000, 0.0001028700000000, 0.0002436100000000 ] - [ -0.0006536800000000, -0.0001087400000000, 0.0002389800000000 ]- atom: 1 displacement: [ -0.0043455029786619, 0.0000000000000000, 0.0090064756626797 ] forces: - [ 0.0528296400000000, -0.0010365500000000, -0.0116806400000000 ] - [ -0.0003718600000000, -0.0003115500000000, -0.0003546400000000 ] - [ 0.0001114700000000, 0.0000659800000000, -0.0000233000000000 ] - [ -0.0000366500000000, -0.0002330800000000, -0.0000572600000000 ] - [ -0.0006741100000000, 0.0012349300000000, 0.0005030400000000 ] - [ -0.0007511400000000, -0.0002851600000000, 0.0001798200000000 ] - [ -0.0018496700000000, 0.0048082600000000, -0.0010228600000000 ] - [ -0.0001196600000000, 0.0000826000000000, 0.0005589400000000 ] - [ -0.0031423100000000, -0.0011213800000000, 0.0061216700000000 ] - [ -0.0003370600000000, -0.0004045800000000, 0.0001724800000000 ] - [ 0.0006836100000000, 0.0001995500000000, -0.0005503700000000 ] - [ 0.0004392900000000, 0.0004985800000000, -0.0000412200000000 ] - [ -0.0000041800000000, 0.0004015500000000, 0.0002601900000000 ] - [ 0.0003032800000000, 0.0005634000000000, -0.0001218300000000 ] - [ -0.0000413800000000, -0.0011366900000000, -0.0025867400000000 ] - [ -0.0002583500000000, 0.0022218600000000, -0.0026436600000000 ] - [ 0.0001769000000000, -0.0000335400000000, -0.0004382300000000 ] - [ 0.0021039400000000, -0.0001654700000000, 0.0018463600000000 ] - [ -0.0015750000000000, 0.0003825600000000, 0.0020851400000000 ] - [ -0.0001316400000000, 0.0000710600000000, 0.0000850500000000 ] - [ -0.0000063200000000, -0.0001901400000000, 0.0000000400000000 ] - [ 0.0001688300000000, -0.0006986600000000, 0.0001596000000000 ] - [ 0.0005672700000000, 0.0000252000000000, -0.0004548500000000 ] - [ 0.0006881700000000, -0.0007563900000000, -0.0003959900000000 ] - [ -0.0004068500000000, -0.0003548300000000, 0.0000730200000000 ] - [ -0.0003836000000000, -0.0004611400000000, 0.0000841300000000 ] - [ -0.0008752100000000, 0.0001540200000000, -0.0010228100000000 ] - [ -0.0000408300000000, 0.0001276100000000, 0.0000016600000000 ] - [ -0.0002001500000000, 0.0004758300000000, 0.0002198100000000 ] - [ -0.0002521900000000, 0.0005631400000000, 0.0001865900000000 ] - [ -0.0001633900000000, 0.0000503000000000, 0.0004956000000000 ] - [ -0.0001357300000000, -0.0001117100000000, 0.0004477800000000 ] - [ -0.0001989500000000, -0.0004986900000000, 0.0001514300000000 ] - [ -0.0002391200000000, -0.0005268800000000, 0.0001902000000000 ] - [ 0.0001831600000000, 0.0007646400000000, 0.0000836500000000 ] - [ 0.0001503700000000, 0.0000649200000000, -0.0000589400000000 ] - [ 0.0008676900000000, 0.0010792600000000, -0.0004310600000000 ] - [ 0.0009630600000000, -0.0001916700000000, -0.0004813300000000 ] - [ -0.0004804700000000, 0.0003802800000000, -0.0000689300000000 ] - [ -0.0003853500000000, 0.0004476000000000, 0.0000758500000000 ] - [ 0.0003558000000000, 0.0001293400000000, -0.0003877400000000 ] - [ 0.0001611700000000, -0.0000996400000000, -0.0005506100000000 ] - [ -0.0000737800000000, 0.0000918700000000, 0.0000419900000000 ] - [ -0.0000780600000000, -0.0000706000000000, -0.0000115200000000 ] - [ 0.0032964800000000, -0.0006480100000000, 0.0006309700000000 ] - [ 0.0003008300000000, -0.0004087300000000, -0.0002697700000000 ] - [ 0.0003478400000000, -0.0005183500000000, 0.0006225600000000 ] - [ 0.0003201900000000, -0.0003605600000000, -0.0000700700000000 ] - [ 0.0003164400000000, -0.0005245000000000, 0.0000115800000000 ] - [ -0.0001942100000000, -0.0003254200000000, -0.0004362000000000 ] - [ -0.0296778100000000, -0.0041280500000000, 0.0049932600000000 ] - [ -0.0002893000000000, -0.0002601100000000, 0.0000872100000000 ] - [ -0.0003548600000000, -0.0003938200000000, 0.0005476300000000 ] - [ -0.0003279100000000, 0.0000669500000000, 0.0004213400000000 ] - [ 0.0002734700000000, 0.0008699800000000, -0.0004616200000000 ] - [ 0.0002549900000000, 0.0007985100000000, -0.0004798400000000 ] - [ 0.0000417300000000, 0.0005081600000000, -0.0003162700000000 ] - [ 0.0002460300000000, 0.0002671000000000, 0.0000022200000000 ] - [ 0.0002638200000000, -0.0008686900000000, -0.0004668000000000 ] - [ 0.0002850300000000, -0.0007486400000000, -0.0004863600000000 ] - [ -0.0001989800000000, -0.0012009900000000, -0.0003751600000000 ] - [ -0.0002166700000000, -0.0009236600000000, 0.0004419000000000 ] - [ 0.0001405900000000, 0.0007212400000000, 0.0000004100000000 ] - [ -0.0001902600000000, 0.0012113100000000, 0.0004362100000000 ] - [ -0.0000182900000000, -0.0002769200000000, -0.0003475400000000 ] - [ 0.0002739900000000, -0.0002407200000000, 0.0000461200000000 ] - [ -0.0002707700000000, -0.0002551200000000, -0.0000146200000000 ] - [ -0.0002872200000000, -0.0002168300000000, -0.0000296500000000 ] - [ -0.0002548800000000, 0.0002867100000000, 0.0000026300000000 ] - [ -0.0002829400000000, 0.0002020900000000, -0.0000505000000000 ] - [ 0.0002363400000000, 0.0008852400000000, 0.0002105700000000 ] - [ 0.0003309900000000, 0.0007072000000000, 0.0000976300000000 ] - [ 0.0001171100000000, 0.0000150300000000, -0.0000919000000000 ] - [ 0.0002026900000000, 0.0005037200000000, 0.0000100700000000 ] - [ -0.0223240400000000, -0.0009314000000000, -0.0044432300000000 ] - [ 0.0003206900000000, -0.0008582200000000, -0.0003503100000000 ] - [ -0.0002779700000000, -0.0009416000000000, 0.0005588400000000 ] - [ -0.0002842400000000, -0.0007485300000000, 0.0005498000000000 ] - [ -0.0003157500000000, 0.0008845300000000, 0.0005152400000000 ] - [ -0.0002723900000000, 0.0007789200000000, 0.0004664700000000 ] - [ 0.0006581100000000, -0.0000831100000000, -0.0001893600000000 ] - [ 0.0005269200000000, 0.0002530300000000, 0.0000721800000000 ] - [ 0.0001254500000000, -0.0003700400000000, 0.0009004900000000 ] - [ -0.0004290300000000, -0.0000338400000000, -0.0003014500000000 ] - [ 0.0000269400000000, -0.0000714200000000, 0.0000738700000000 ] - [ 0.0003941900000000, 0.0003717300000000, -0.0002927800000000 ] - [ 0.0006125300000000, -0.0004072900000000, -0.0009178700000000 ] - [ -0.0000656100000000, -0.0000567000000000, -0.0000748500000000 ] - [ 0.0003514100000000, 0.0002035800000000, 0.0004438500000000 ] - [ -0.0007627800000000, 0.0020118200000000, 0.0042038400000000 ] - [ -0.0001314000000000, 0.0000404500000000, -0.0000786800000000 ] - [ -0.0001312500000000, -0.0000958000000000, -0.0000717300000000 ] - [ -0.0000777600000000, -0.0000096400000000, -0.0000469600000000 ] - [ -0.0001061700000000, 0.0000651200000000, -0.0000967100000000 ] - [ 0.0006995600000000, -0.0001328900000000, 0.0033779800000000 ] - [ -0.0006204400000000, -0.0003799000000000, 0.0003317400000000 ] - [ 0.0007086600000000, -0.0002094400000000, -0.0001141500000000 ] - [ 0.0007348200000000, 0.0000270700000000, -0.0002811400000000 ] - [ -0.0003776600000000, -0.0001035100000000, -0.0003225900000000 ] - [ -0.0003090100000000, 0.0002930700000000, -0.0002560100000000 ] - [ 0.0001061700000000, 0.0001268900000000, 0.0002293800000000 ] - [ 0.0000802800000000, -0.0000128100000000, 0.0002479500000000 ] - [ 0.0000231400000000, -0.0000672500000000, -0.0000420100000000 ] - [ 0.0001738700000000, -0.0001073100000000, 0.0000488500000000 ] - [ 0.0003640900000000, -0.0000478700000000, 0.0002333000000000 ] - [ 0.0003591300000000, 0.0000345600000000, 0.0002675200000000 ] - [ 0.0000343900000000, -0.0001253600000000, 0.0000260700000000 ] - [ -0.0003222800000000, 0.0005494500000000, -0.0000773100000000 ] - [ -0.0004665800000000, -0.0007456000000000, -0.0004100400000000 ] - [ 0.0001086200000000, -0.0000582800000000, 0.0000318700000000 ] - [ -0.0006765800000000, -0.0000760400000000, 0.0002246800000000 ] - [ -0.0006830900000000, 0.0000935400000000, 0.0002577500000000 ]- atom: 1 displacement: [ 0.0043455029786619, 0.0000000000000000, -0.0090064756626797 ] forces: - [ -0.0547662400000000, 0.0001120400000000, 0.0118102500000000 ] - [ -0.0003998500000000, -0.0005246100000000, 0.0003725900000000 ] - [ 0.0000627900000000, -0.0000654900000000, -0.0000650100000000 ] - [ 0.0002085700000000, 0.0002305000000000, -0.0000316100000000 ] - [ 0.0000918900000000, -0.0002402500000000, -0.0001350900000000 ] - [ 0.0001694500000000, 0.0012826900000000, 0.0001869400000000 ] - [ 0.0015569900000000, -0.0047882700000000, 0.0020330000000000 ] - [ -0.0001740300000000, -0.0000813200000000, 0.0004515400000000 ] - [ 0.0026306000000000, 0.0001240000000000, -0.0057751200000000 ] - [ -0.0002481500000000, -0.0005912200000000, 0.0001938900000000 ] - [ 0.0000893300000000, 0.0006367300000000, 0.0005297700000000 ] - [ 0.0003329500000000, 0.0003386700000000, 0.0000222100000000 ] - [ 0.0005876300000000, 0.0005948400000000, -0.0006240000000000 ] - [ 0.0002832900000000, 0.0004332100000000, -0.0002436700000000 ] - [ -0.0007304200000000, 0.0019651200000000, 0.0025958400000000 ] - [ -0.0005134200000000, -0.0013753800000000, 0.0026525700000000 ] - [ 0.0001192700000000, 0.0000338500000000, -0.0005705800000000 ] - [ -0.0018051900000000, 0.0001646100000000, -0.0028455700000000 ] - [ 0.0014047000000000, -0.0003848700000000, -0.0019927200000000 ] - [ -0.0000423000000000, -0.0000697700000000, 0.0000048300000000 ] - [ 0.0005901200000000, -0.0008036100000000, -0.0003651100000000 ] - [ 0.0004158400000000, -0.0003002000000000, -0.0005245100000000 ] - [ 0.0002057800000000, -0.0008605200000000, 0.0004340200000000 ] - [ 0.0000845500000000, -0.0000820200000000, 0.0003760400000000 ] - [ -0.0003650800000000, -0.0004819100000000, -0.0000536600000000 ] - [ -0.0003886300000000, -0.0003766000000000, -0.0000651400000000 ] - [ 0.0010538200000000, -0.0001325900000000, 0.0009269500000000 ] - [ 0.0002140600000000, -0.0001262600000000, -0.0000905700000000 ] - [ -0.0003841800000000, 0.0005201400000000, 0.0001467600000000 ] - [ -0.0003342100000000, 0.0004335800000000, 0.0001795800000000 ] - [ -0.0001323000000000, -0.0000497600000000, 0.0005137700000000 ] - [ -0.0001601200000000, 0.0001101900000000, 0.0005597700000000 ] - [ -0.0003852600000000, -0.0004960500000000, 0.0002145300000000 ] - [ -0.0003463000000000, -0.0004711400000000, 0.0001756900000000 ] - [ 0.0005883000000000, 0.0000722300000000, -0.0001045900000000 ] - [ 0.0006208600000000, 0.0007729600000000, 0.0000379000000000 ] - [ -0.0002851500000000, -0.0000836300000000, 0.0000663200000000 ] - [ -0.0003804100000000, 0.0011891900000000, 0.0001142200000000 ] - [ -0.0002923000000000, 0.0004567600000000, 0.0000869500000000 ] - [ -0.0003867400000000, 0.0003896100000000, -0.0000557600000000 ] - [ -0.0000636900000000, -0.0001295700000000, -0.0006217500000000 ] - [ 0.0001331100000000, 0.0001003500000000, -0.0004593300000000 ] - [ -0.0001004600000000, -0.0000910600000000, 0.0000469600000000 ] - [ -0.0000951300000000, 0.0000701900000000, 0.0001018200000000 ] - [ -0.0027350900000000, -0.0003517700000000, -0.0009878800000000 ] - [ 0.0002844400000000, -0.0005870100000000, -0.0000963900000000 ] - [ 0.0004218400000000, -0.0003203700000000, -0.0006457000000000 ] - [ 0.0004516200000000, -0.0004757100000000, 0.0000503400000000 ] - [ 0.0002145000000000, 0.0000418500000000, 0.0000106400000000 ] - [ 0.0007264300000000, -0.0001542400000000, 0.0004580600000000 ] - [ 0.0301228800000000, 0.0036706900000000, -0.0050600200000000 ] - [ -0.0002425100000000, -0.0002216500000000, -0.0001099100000000 ] - [ -0.0001789500000000, 0.0008687900000000, -0.0005692700000000 ] - [ -0.0002036300000000, 0.0004119700000000, -0.0004423300000000 ] - [ 0.0002469400000000, 0.0007919900000000, -0.0004233100000000 ] - [ 0.0002654300000000, 0.0008630800000000, -0.0004057100000000 ] - [ 0.0004886400000000, -0.0000267000000000, 0.0003374600000000 ] - [ 0.0002850900000000, 0.0002142400000000, 0.0000214200000000 ] - [ 0.0002568600000000, -0.0007937300000000, -0.0004181700000000 ] - [ 0.0002361700000000, -0.0009126000000000, -0.0003987400000000 ] - [ -0.0003263000000000, -0.0004609500000000, 0.0012588400000000 ] - [ -0.0003037500000000, -0.0007387900000000, 0.0004437700000000 ] - [ -0.0006632000000000, 0.0009415200000000, 0.0008866800000000 ] - [ -0.0003296900000000, 0.0004491600000000, 0.0004489800000000 ] - [ 0.0005527000000000, -0.0002040900000000, 0.0003711700000000 ] - [ 0.0002576700000000, -0.0002410900000000, -0.0000221200000000 ] - [ -0.0002605400000000, -0.0002269800000000, -0.0000082100000000 ] - [ -0.0002441100000000, -0.0002644900000000, 0.0000069900000000 ] - [ -0.0002758500000000, 0.0001952100000000, -0.0000254000000000 ] - [ -0.0002480200000000, 0.0002792400000000, 0.0000269600000000 ] - [ 0.0002843600000000, 0.0007739300000000, -0.0010945300000000 ] - [ 0.0001903400000000, 0.0009518600000000, -0.0009799700000000 ] - [ 0.0004155200000000, 0.0004666900000000, 0.0001160500000000 ] - [ 0.0003294500000000, -0.0000233600000000, 0.0000135300000000 ] - [ 0.0229405600000000, -0.0007478600000000, 0.0033707700000000 ] - [ 0.0002002600000000, -0.0008041500000000, -0.0005344600000000 ] - [ -0.0002428500000000, -0.0007212600000000, 0.0003272500000000 ] - [ -0.0002369100000000, -0.0009125600000000, 0.0003359300000000 ] - [ -0.0002051200000000, 0.0007775200000000, 0.0003707600000000 ] - [ -0.0002480400000000, 0.0008824700000000, 0.0004194900000000 ] - [ 0.0006851200000000, 0.0000821600000000, -0.0002955400000000 ] - [ 0.0008145200000000, -0.0002536800000000, -0.0005575100000000 ] - [ -0.0009118400000000, 0.0003694300000000, -0.0015226500000000 ] - [ -0.0003581600000000, 0.0000343500000000, -0.0003249000000000 ] - [ -0.0000155100000000, 0.0000714300000000, 0.0001466200000000 ] - [ -0.0003758300000000, -0.0003632900000000, 0.0005061700000000 ] - [ -0.0006201100000000, 0.0003994500000000, 0.0006894700000000 ] - [ 0.0000517600000000, 0.0000561000000000, -0.0001448600000000 ] - [ 0.0004347300000000, -0.0002031500000000, 0.0001825500000000 ] - [ 0.0015606700000000, -0.0018887900000000, -0.0034812000000000 ] - [ 0.0001310800000000, -0.0000408700000000, 0.0000786400000000 ] - [ 0.0001311400000000, 0.0000961900000000, 0.0000718400000000 ] - [ 0.0000775200000000, 0.0000090600000000, 0.0000470400000000 ] - [ 0.0001061500000000, -0.0000646000000000, 0.0000966800000000 ] - [ -0.0020180600000000, 0.0000695600000000, -0.0028348200000000 ] - [ -0.0007228900000000, 0.0003775500000000, 0.0001541500000000 ] - [ 0.0006347900000000, 0.0002092500000000, -0.0003668700000000 ] - [ 0.0006089200000000, -0.0000279000000000, -0.0002035100000000 ] - [ -0.0004086800000000, 0.0001030200000000, -0.0003017600000000 ] - [ -0.0004745900000000, -0.0002938300000000, -0.0003693700000000 ] - [ -0.0000975300000000, -0.0001311400000000, -0.0000160300000000 ] - [ -0.0000661700000000, 0.0000123300000000, -0.0000268700000000 ] - [ -0.0000345800000000, 0.0000667500000000, -0.0001776300000000 ] - [ -0.0001883300000000, 0.0001118400000000, -0.0002717000000000 ] - [ 0.0004233600000000, 0.0000474800000000, 0.0003932400000000 ] - [ 0.0004280300000000, -0.0000342700000000, 0.0003587800000000 ] - [ -0.0000341500000000, 0.0001247600000000, -0.0000254500000000 ] - [ 0.0003189200000000, -0.0005290700000000, 0.0000690800000000 ] - [ 0.0004633200000000, 0.0007339800000000, 0.0004053600000000 ] - [ -0.0001083700000000, 0.0000571400000000, -0.0000311300000000 ] - [ -0.0006664900000000, 0.0000754100000000, 0.0002603500000000 ] - [ -0.0006602500000000, -0.0000928500000000, 0.0002279600000000 ]- atom: 3 displacement: [ 0.0099999944810785, 0.0000000000000000, 0.0000105061125226 ] forces: - [ -0.0003420500000000, -0.0005361600000000, 0.0000579300000000 ] - [ -0.0000135800000000, -0.0002503900000000, 0.0000539000000000 ] - [ -0.0118127700000000, 0.0000000000000000, 0.0017748000000000 ] - [ -0.0001039600000000, 0.0000000000000000, -0.0000144100000000 ] - [ 0.0005018000000000, -0.0002937600000000, 0.0003036700000000 ] - [ -0.0003658600000000, 0.0005194900000000, 0.0002195300000000 ] - [ -0.0004922800000000, -0.0003357300000000, 0.0004478600000000 ] - [ -0.0004922800000000, 0.0003357300000000, 0.0004478600000000 ] - [ -0.0003658600000000, -0.0005194900000000, 0.0002195300000000 ] - [ 0.0005018000000000, 0.0002937600000000, 0.0003036700000000 ] - [ 0.0003524100000000, 0.0004237000000000, -0.0000745100000000 ] - [ -0.0000833700000000, 0.0027368200000000, -0.0018847100000000 ] - [ 0.0001875400000000, 0.0005508300000000, -0.0003049800000000 ] - [ -0.0011056300000000, 0.0003158700000000, -0.0033107600000000 ] - [ -0.0000135800000000, 0.0002503900000000, 0.0000539000000000 ] - [ -0.0003420500000000, 0.0005361600000000, 0.0000579300000000 ] - [ -0.0009235100000000, 0.0000000000000000, 0.0001003600000000 ] - [ 0.0000997900000000, 0.0000000000000000, -0.0005507000000000 ] - [ -0.0002457800000000, -0.0002407600000000, -0.0001502600000000 ] - [ -0.0002457800000000, 0.0002407600000000, -0.0001502600000000 ] - [ -0.0011056300000000, -0.0003158700000000, -0.0033107600000000 ] - [ 0.0001875400000000, -0.0005508300000000, -0.0003049800000000 ] - [ -0.0000833700000000, -0.0027368200000000, -0.0018847100000000 ] - [ 0.0003524100000000, -0.0004237000000000, -0.0000745100000000 ] - [ 0.0025202800000000, 0.0034405000000000, 0.0003332600000000 ] - [ -0.0003248600000000, -0.0005423500000000, -0.0001018800000000 ] - [ 0.0002055000000000, -0.0000640500000000, -0.0000200500000000 ] - [ 0.0002055000000000, 0.0000640500000000, -0.0000200500000000 ] - [ -0.0002141600000000, 0.0005325500000000, 0.0001696700000000 ] - [ 0.0001850100000000, 0.0001021400000000, -0.0003842900000000 ] - [ 0.0007401400000000, 0.0000000000000000, 0.0004764900000000 ] - [ -0.0000582700000000, 0.0000000000000000, 0.0005418600000000 ] - [ 0.0001850100000000, -0.0001021400000000, -0.0003842900000000 ] - [ -0.0002141600000000, -0.0005325500000000, 0.0001696700000000 ] - [ 0.0007643000000000, 0.0005312000000000, 0.0001820200000000 ] - [ 0.0004505000000000, 0.0004644200000000, 0.0000364900000000 ] - [ 0.0004905500000000, 0.0004467000000000, -0.0000043000000000 ] - [ 0.0004066300000000, 0.0005534400000000, -0.0001123200000000 ] - [ -0.0003248600000000, 0.0005423500000000, -0.0001018800000000 ] - [ 0.0025202800000000, -0.0034405000000000, 0.0003332600000000 ] - [ 0.0003340000000000, 0.0000250600000000, -0.0003503500000000 ] - [ 0.0003340000000000, -0.0000250600000000, -0.0003503500000000 ] - [ -0.0013789000000000, 0.0000000000000000, 0.0003947400000000 ] - [ -0.0000720100000000, 0.0000000000000000, 0.0000763200000000 ] - [ 0.0004066300000000, -0.0005534400000000, -0.0001123200000000 ] - [ 0.0004905500000000, -0.0004467000000000, -0.0000043000000000 ] - [ 0.0004505000000000, -0.0004644200000000, 0.0000364900000000 ] - [ 0.0007643000000000, -0.0005312000000000, 0.0001820200000000 ] - [ 0.0004333900000000, 0.0002648700000000, 0.0011170100000000 ] - [ 0.0003251300000000, -0.0001840800000000, 0.0000137100000000 ] - [ -0.0002492700000000, -0.0001213300000000, -0.0000642000000000 ] - [ -0.0002451900000000, -0.0002541500000000, 0.0000781900000000 ] - [ -0.0002451900000000, 0.0002541500000000, 0.0000781900000000 ] - [ -0.0002492700000000, 0.0001213300000000, -0.0000642000000000 ] - [ 0.0003202300000000, 0.0008134900000000, -0.0004168600000000 ] - [ 0.0015085500000000, -0.0011761900000000, 0.0018325200000000 ] - [ 0.0003251300000000, 0.0001840800000000, 0.0000137100000000 ] - [ 0.0004333900000000, -0.0002648700000000, 0.0011170100000000 ] - [ 0.0015085500000000, 0.0011761900000000, 0.0018325200000000 ] - [ 0.0003202300000000, -0.0008134900000000, -0.0004168600000000 ] - [ -0.0002245800000000, -0.0007613500000000, 0.0004871600000000 ] - [ -0.0004167600000000, -0.0009347100000000, 0.0003730100000000 ] - [ -0.0004167600000000, 0.0009347100000000, 0.0003730100000000 ] - [ -0.0002245800000000, 0.0007613500000000, 0.0004871600000000 ] - [ 0.0001803300000000, -0.0002837100000000, -0.0000451300000000 ] - [ 0.0001616700000000, -0.0003263900000000, -0.0000619700000000 ] - [ -0.0008798300000000, -0.0004454900000000, 0.0001942900000000 ] - [ -0.0003035800000000, -0.0002055900000000, 0.0000156100000000 ] - [ -0.0003035800000000, 0.0002055900000000, 0.0000156100000000 ] - [ -0.0008798300000000, 0.0004454900000000, 0.0001942900000000 ] - [ 0.0000872500000000, 0.0009238400000000, -0.0005284000000000 ] - [ 0.0002083800000000, 0.0008022400000000, -0.0004622800000000 ] - [ 0.0001616700000000, 0.0003263900000000, -0.0000619700000000 ] - [ 0.0001803300000000, 0.0002837100000000, -0.0000451300000000 ] - [ 0.0002083800000000, -0.0008022400000000, -0.0004622800000000 ] - [ 0.0000872500000000, -0.0009238400000000, -0.0005284000000000 ] - [ 0.0001291700000000, -0.0008248000000000, 0.0011057300000000 ] - [ -0.0002789900000000, -0.0008258200000000, 0.0004570000000000 ] - [ -0.0002789900000000, 0.0008258200000000, 0.0004570000000000 ] - [ 0.0001291700000000, 0.0008248000000000, 0.0011057300000000 ] - [ 0.0047841400000000, 0.0000000000000000, -0.0009112500000000 ] - [ 0.0007388100000000, 0.0000000000000000, -0.0002767500000000 ] - [ -0.0002385300000000, 0.0001984900000000, -0.0003900400000000 ] - [ -0.0002385300000000, -0.0001984900000000, -0.0003900400000000 ] - [ 0.0018458000000000, 0.0000000000000000, -0.0013359200000000 ] - [ 0.0001390800000000, 0.0000000000000000, 0.0001587500000000 ] - [ 0.0005040300000000, 0.0000345000000000, 0.0001834800000000 ] - [ 0.0005040300000000, -0.0000345000000000, 0.0001834800000000 ] - [ 0.0003058300000000, 0.0000000000000000, 0.0000732200000000 ] - [ 0.0004205900000000, 0.0000000000000000, 0.0003765100000000 ] - [ 0.0000545200000000, -0.0000409900000000, 0.0000831600000000 ] - [ 0.0000545200000000, 0.0000409900000000, 0.0000831600000000 ] - [ -0.0001025100000000, 0.0000000000000000, 0.0008172100000000 ] - [ 0.0000131900000000, 0.0000000000000000, 0.0000295100000000 ] - [ -0.0007254200000000, 0.0001711200000000, 0.0002995700000000 ] - [ -0.0007254200000000, -0.0001711200000000, 0.0002995700000000 ] - [ 0.0005580100000000, 0.0000805900000000, -0.0003181800000000 ] - [ 0.0005580100000000, -0.0000805900000000, -0.0003181800000000 ] - [ -0.0006621500000000, 0.0000000000000000, -0.0006454500000000 ] - [ -0.0004372600000000, 0.0000000000000000, -0.0003467100000000 ] - [ -0.0001162800000000, -0.0000157600000000, 0.0001311000000000 ] - [ -0.0001162800000000, 0.0000157600000000, 0.0001311000000000 ] - [ -0.0002079500000000, 0.0000000000000000, 0.0001065100000000 ] - [ -0.0000911000000000, 0.0000000000000000, -0.0001165600000000 ] - [ 0.0004125300000000, -0.0001824200000000, 0.0003521700000000 ] - [ 0.0004125300000000, 0.0001824200000000, 0.0003521700000000 ] - [ -0.0003100600000000, 0.0000000000000000, -0.0000739800000000 ] - [ -0.0000592800000000, 0.0000000000000000, -0.0000230000000000 ] - [ -0.0002030300000000, 0.0001584200000000, -0.0000760800000000 ] - [ -0.0002030300000000, -0.0001584200000000, -0.0000760800000000 ] - [ -0.0006002900000000, 0.0000000000000000, 0.0002048000000000 ] - [ -0.0006926600000000, 0.0000000000000000, 0.0002307100000000 ]- atom: 3 displacement: [ -0.0099999944810785, 0.0000000000000000, -0.0000105061125226 ] forces: - [ -0.0004300900000000, -0.0003000000000000, -0.0000387400000000 ] - [ -0.0007602200000000, -0.0005873400000000, -0.0000343000000000 ] - [ 0.0120581200000000, 0.0000000000000000, -0.0019770000000000 ] - [ 0.0002802200000000, 0.0000000000000000, -0.0000749300000000 ] - [ -0.0010906700000000, 0.0012938000000000, 0.0000621500000000 ] - [ -0.0002190300000000, 0.0004765000000000, 0.0001462500000000 ] - [ 0.0001994600000000, 0.0003381800000000, 0.0005616600000000 ] - [ 0.0001994600000000, -0.0003381800000000, 0.0005616600000000 ] - [ -0.0002190300000000, -0.0004765000000000, 0.0001462500000000 ] - [ -0.0010906700000000, -0.0012938000000000, 0.0000621500000000 ] - [ 0.0004199600000000, 0.0004140100000000, 0.0000570300000000 ] - [ 0.0008538700000000, -0.0019147100000000, 0.0018710700000000 ] - [ 0.0003995200000000, 0.0004447300000000, -0.0000595300000000 ] - [ 0.0016844500000000, 0.0006743300000000, 0.0029832500000000 ] - [ -0.0007602200000000, 0.0005873400000000, -0.0000343000000000 ] - [ -0.0004300900000000, 0.0003000000000000, -0.0000387400000000 ] - [ 0.0012284400000000, 0.0000000000000000, -0.0011200000000000 ] - [ 0.0001961400000000, 0.0000000000000000, -0.0004583900000000 ] - [ 0.0000729200000000, 0.0002424600000000, 0.0002403900000000 ] - [ 0.0000729200000000, -0.0002424600000000, 0.0002403900000000 ] - [ 0.0016844500000000, -0.0006743300000000, 0.0029832500000000 ] - [ 0.0003995200000000, -0.0004447300000000, -0.0000595300000000 ] - [ 0.0008538700000000, 0.0019147100000000, 0.0018710700000000 ] - [ 0.0004199600000000, -0.0004140100000000, 0.0000570300000000 ] - [ -0.0032976600000000, -0.0042268300000000, -0.0003298200000000 ] - [ -0.0004482100000000, -0.0002932500000000, 0.0001214400000000 ] - [ -0.0000319800000000, 0.0000650300000000, -0.0000689100000000 ] - [ -0.0000319800000000, -0.0000650300000000, -0.0000689100000000 ] - [ -0.0003748400000000, 0.0004622500000000, 0.0001962700000000 ] - [ -0.0007698700000000, 0.0008885500000000, 0.0007521300000000 ] - [ -0.0010350000000000, 0.0000000000000000, 0.0005312000000000 ] - [ -0.0002379800000000, 0.0000000000000000, 0.0004672400000000 ] - [ -0.0007698700000000, -0.0008885500000000, 0.0007521300000000 ] - [ -0.0003748400000000, -0.0004622500000000, 0.0001962700000000 ] - [ 0.0000065800000000, 0.0003058000000000, -0.0002024700000000 ] - [ 0.0003207700000000, 0.0003714600000000, -0.0000557700000000 ] - [ 0.0000949100000000, 0.0005501600000000, -0.0003619400000000 ] - [ 0.0001787200000000, 0.0004418300000000, -0.0002546500000000 ] - [ -0.0004482100000000, 0.0002932500000000, 0.0001214400000000 ] - [ -0.0032976600000000, 0.0042268300000000, -0.0003298200000000 ] - [ -0.0000435200000000, -0.0000231700000000, -0.0006634000000000 ] - [ -0.0000435200000000, 0.0000231700000000, -0.0006634000000000 ] - [ 0.0012052000000000, 0.0000000000000000, -0.0003014100000000 ] - [ -0.0001022100000000, 0.0000000000000000, 0.0000117700000000 ] - [ 0.0001787200000000, -0.0004418300000000, -0.0002546500000000 ] - [ 0.0000949100000000, -0.0005501600000000, -0.0003619400000000 ] - [ 0.0003207700000000, -0.0003714600000000, -0.0000557700000000 ] - [ 0.0000065800000000, -0.0003058000000000, -0.0002024700000000 ] - [ 0.0000976700000000, -0.0007501700000000, -0.0010991200000000 ] - [ 0.0002056400000000, -0.0002975800000000, 0.0000094900000000 ] - [ -0.0002824500000000, -0.0003611400000000, 0.0000409600000000 ] - [ -0.0002867100000000, -0.0002270500000000, -0.0001021200000000 ] - [ -0.0002867100000000, 0.0002270500000000, -0.0001021200000000 ] - [ -0.0002824500000000, 0.0003611400000000, 0.0000409600000000 ] - [ 0.0001997800000000, 0.0008479400000000, -0.0004690600000000 ] - [ -0.0009671400000000, 0.0029268800000000, -0.0027407500000000 ] - [ 0.0002056400000000, 0.0002975800000000, 0.0000094900000000 ] - [ 0.0000976700000000, 0.0007501700000000, -0.0010991200000000 ] - [ -0.0009671400000000, -0.0029268800000000, -0.0027407500000000 ] - [ 0.0001997800000000, -0.0008479400000000, -0.0004690600000000 ] - [ -0.0002961900000000, -0.0009013100000000, 0.0003980300000000 ] - [ -0.0001032100000000, -0.0007262600000000, 0.0005128300000000 ] - [ -0.0001032100000000, 0.0007262600000000, 0.0005128300000000 ] - [ -0.0002961900000000, 0.0009013100000000, 0.0003980300000000 ] - [ 0.0003525300000000, -0.0001973800000000, 0.0000698800000000 ] - [ 0.0003707200000000, -0.0001539200000000, 0.0000858700000000 ] - [ 0.0003510900000000, -0.0000412300000000, -0.0002167200000000 ] - [ -0.0002271800000000, -0.0002766000000000, -0.0000390800000000 ] - [ -0.0002271800000000, 0.0002766000000000, -0.0000390800000000 ] - [ 0.0003510900000000, 0.0000412300000000, -0.0002167200000000 ] - [ 0.0004338900000000, 0.0007374200000000, -0.0003572300000000 ] - [ 0.0003121600000000, 0.0008602300000000, -0.0004232800000000 ] - [ 0.0003707200000000, 0.0001539200000000, 0.0000858700000000 ] - [ 0.0003525300000000, 0.0001973800000000, 0.0000698800000000 ] - [ 0.0003121600000000, -0.0008602300000000, -0.0004232800000000 ] - [ 0.0004338900000000, -0.0007374200000000, -0.0003572300000000 ] - [ -0.0006510500000000, -0.0008393900000000, -0.0002231900000000 ] - [ -0.0002409200000000, -0.0008367100000000, 0.0004275000000000 ] - [ -0.0002409200000000, 0.0008367100000000, 0.0004275000000000 ] - [ -0.0006510500000000, 0.0008393900000000, -0.0002231900000000 ] - [ -0.0035347700000000, 0.0000000000000000, 0.0005422700000000 ] - [ 0.0006037500000000, 0.0000000000000000, -0.0002077700000000 ] - [ -0.0005469100000000, -0.0002029500000000, -0.0002369900000000 ] - [ -0.0005469100000000, 0.0002029500000000, -0.0002369900000000 ] - [ -0.0018643900000000, 0.0000000000000000, 0.0015420900000000 ] - [ -0.0001283100000000, 0.0000000000000000, 0.0000605700000000 ] - [ -0.0005199000000000, -0.0000354200000000, -0.0004034100000000 ] - [ -0.0005199000000000, 0.0000354200000000, -0.0004034100000000 ] - [ 0.0004800500000000, 0.0000000000000000, 0.0005525900000000 ] - [ 0.0003655700000000, 0.0000000000000000, 0.0002479200000000 ] - [ -0.0000458900000000, 0.0000457700000000, -0.0000898800000000 ] - [ -0.0000458900000000, -0.0000457700000000, -0.0000898800000000 ] - [ 0.0001083100000000, 0.0000000000000000, -0.0008235300000000 ] - [ -0.0000132300000000, 0.0000000000000000, -0.0000299400000000 ] - [ -0.0006176100000000, -0.0001722900000000, 0.0001843000000000 ] - [ -0.0006176100000000, 0.0001722900000000, 0.0001843000000000 ] - [ 0.0007855200000000, -0.0000817800000000, -0.0001664900000000 ] - [ 0.0007855200000000, 0.0000817800000000, -0.0001664900000000 ] - [ -0.0001243800000000, 0.0000000000000000, 0.0000213000000000 ] - [ -0.0003487500000000, 0.0000000000000000, -0.0002779500000000 ] - [ 0.0001283500000000, 0.0000138800000000, 0.0000894500000000 ] - [ 0.0001283500000000, -0.0000138800000000, 0.0000894500000000 ] - [ 0.0001950300000000, 0.0000000000000000, -0.0003281700000000 ] - [ 0.0000799500000000, 0.0000000000000000, -0.0001035200000000 ] - [ 0.0003794000000000, 0.0001851400000000, 0.0002819200000000 ] - [ 0.0003794000000000, -0.0001851400000000, 0.0002819200000000 ] - [ 0.0003112900000000, 0.0000000000000000, 0.0000742600000000 ] - [ 0.0000598300000000, 0.0000000000000000, 0.0000233600000000 ] - [ 0.0002033100000000, -0.0001601200000000, 0.0000761800000000 ] - [ 0.0002033100000000, 0.0001601200000000, 0.0000761800000000 ] - [ -0.0007328100000000, 0.0000000000000000, 0.0003117700000000 ] - [ -0.0006500200000000, 0.0000000000000000, 0.0002538900000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004461400000000, -0.0002860800000000, 0.0000535400000000 ] - [ -0.0002057500000000, -0.0005640500000000, -0.0001599100000000 ] - [ -0.0005583800000000, -0.1426609900000000, 0.0001671900000000 ] - [ 0.0000880100000000, 0.0005242900000000, -0.0000447900000000 ] - [ -0.0003520600000000, 0.0002157000000000, 0.0000583400000000 ] - [ -0.0001368800000000, 0.0007608300000000, 0.0001994300000000 ] - [ -0.0004982000000000, 0.0001165100000000, 0.0004714800000000 ] - [ 0.0002037000000000, 0.0001151400000000, 0.0005381700000000 ] - [ -0.0004486700000000, -0.0002353300000000, 0.0001664300000000 ] - [ -0.0002343400000000, -0.0007812800000000, 0.0003063600000000 ] - [ 0.0003690100000000, 0.0009013500000000, 0.0000611500000000 ] - [ 0.0001475900000000, -0.0001378300000000, 0.0003026900000000 ] - [ 0.0002478000000000, 0.0009556900000000, -0.0002613500000000 ] - [ -0.0005451500000000, 0.0019117400000000, 0.0058144200000000 ] - [ -0.0005676700000000, 0.0002733500000000, 0.0001799600000000 ] - [ -0.0003259300000000, 0.0005504900000000, -0.0000342300000000 ] - [ 0.0001481500000000, -0.0010371000000000, -0.0005050900000000 ] - [ 0.0001477100000000, 0.0003325500000000, -0.0005046200000000 ] - [ -0.0003281400000000, -0.0000215500000000, -0.0001865900000000 ] - [ 0.0001546200000000, -0.0000220600000000, 0.0002762900000000 ] - [ 0.0011460900000000, 0.0009504900000000, -0.0062149100000000 ] - [ 0.0003385200000000, -0.0000403400000000, -0.0001033500000000 ] - [ 0.0006243800000000, -0.0009695900000000, -0.0003198200000000 ] - [ 0.0004030600000000, 0.0000638200000000, -0.0000792200000000 ] - [ 0.0051834400000000, -0.0001651700000000, 0.0028526900000000 ] - [ -0.0004687900000000, 0.0001121100000000, 0.0001104900000000 ] - [ 0.0001513200000000, 0.0000228400000000, -0.0000351700000000 ] - [ 0.0000223200000000, 0.0000224600000000, -0.0000537700000000 ] - [ 0.0000139000000000, 0.0009434900000000, 0.0002211100000000 ] - [ -0.0004509400000000, 0.0001464000000000, 0.0005052500000000 ] - [ -0.0001472400000000, -0.0010165100000000, 0.0005046500000000 ] - [ -0.0001478100000000, 0.0003189800000000, 0.0005048000000000 ] - [ -0.0001347000000000, -0.0008485300000000, -0.0001382800000000 ] - [ -0.0006013000000000, -0.0000511200000000, 0.0001455900000000 ] - [ 0.0004104900000000, 0.0003265700000000, -0.0000758000000000 ] - [ 0.0003737800000000, 0.0005024700000000, 0.0000862400000000 ] - [ 0.0003094400000000, 0.0003703200000000, -0.0001709900000000 ] - [ 0.0002707600000000, 0.0006188500000000, -0.0002494300000000 ] - [ -0.0003042200000000, 0.0009488800000000, -0.0000917400000000 ] - [ -0.0059265500000000, 0.0006471900000000, -0.0028259900000000 ] - [ 0.0006905800000000, -0.0000509400000000, -0.0000580300000000 ] - [ -0.0003969300000000, -0.0000513300000000, -0.0009527600000000 ] - [ -0.0000858800000000, -0.0004208400000000, 0.0000446600000000 ] - [ -0.0000870400000000, 0.0003912100000000, 0.0000442000000000 ] - [ 0.0003148600000000, -0.0003772000000000, -0.0001170000000000 ] - [ 0.0002761900000000, -0.0006263800000000, -0.0001955300000000 ] - [ 0.0003980000000000, -0.0003340300000000, -0.0001055900000000 ] - [ 0.0003611100000000, -0.0005103600000000, 0.0000562600000000 ] - [ 0.0000394400000000, 0.0002299400000000, 0.0006011600000000 ] - [ 0.0001977900000000, -0.0004805700000000, 0.0000238400000000 ] - [ -0.0001420600000000, -0.0003387900000000, 0.0000002000000000 ] - [ -0.0003564900000000, -0.0001298000000000, -0.0000021000000000 ] - [ -0.0001748300000000, 0.0003517300000000, -0.0000215600000000 ] - [ -0.0003893400000000, 0.0001431300000000, -0.0000235200000000 ] - [ 0.0003121300000000, 0.0006281000000000, -0.0004671500000000 ] - [ -0.0076359100000000, 0.0693574000000000, 0.0006144700000000 ] - [ 0.0003332800000000, 0.0000010300000000, -0.0000004800000000 ] - [ 0.0004904300000000, 0.0007147700000000, -0.0005853600000000 ] - [ 0.0087293300000000, 0.0706810200000000, -0.0016640100000000 ] - [ 0.0002080000000000, -0.0010335200000000, -0.0004182700000000 ] - [ -0.0001358700000000, -0.0008966900000000, 0.0004932000000000 ] - [ -0.0003180700000000, -0.0007455500000000, 0.0004006100000000 ] - [ -0.0002026700000000, 0.0009161900000000, 0.0004850900000000 ] - [ -0.0003850000000000, 0.0007652000000000, 0.0003922500000000 ] - [ 0.0001025100000000, -0.0003357700000000, -0.0001127400000000 ] - [ 0.0003766900000000, -0.0001688600000000, 0.0000843900000000 ] - [ -0.0008896300000000, 0.0002625700000000, -0.0001655800000000 ] - [ -0.0001937800000000, -0.0004904200000000, 0.0000312700000000 ] - [ -0.0003372800000000, -0.0000086500000000, -0.0000545200000000 ] - [ 0.0003636700000000, 0.0007462000000000, 0.0001394400000000 ] - [ 0.0002710200000000, 0.0008689800000000, -0.0004444000000000 ] - [ 0.0002723000000000, 0.0007843800000000, -0.0004500900000000 ] - [ 0.0001550200000000, 0.0003122100000000, -0.0000605100000000 ] - [ 0.0004294000000000, 0.0001452700000000, 0.0001367800000000 ] - [ 0.0002482800000000, -0.0008778000000000, -0.0004353500000000 ] - [ 0.0002500400000000, -0.0007927600000000, -0.0004411200000000 ] - [ -0.0003320400000000, -0.0005476300000000, 0.0005136400000000 ] - [ -0.0001515400000000, -0.0011353400000000, 0.0003950900000000 ] - [ -0.0003686400000000, 0.0005267600000000, 0.0004897800000000 ] - [ -0.0001893900000000, 0.0011142300000000, 0.0003708700000000 ] - [ 0.0006902900000000, -0.0005521300000000, -0.0002675800000000 ] - [ 0.0006713900000000, -0.0002915600000000, -0.0002421800000000 ] - [ -0.0003592000000000, -0.0001945400000000, -0.0003687600000000 ] - [ -0.0004272800000000, -0.0001919000000000, -0.0002564300000000 ] - [ 0.0000058800000000, 0.0002713000000000, 0.0001194300000000 ] - [ 0.0000057500000000, -0.0002570600000000, 0.0001098000000000 ] - [ 0.0006219300000000, -0.0004033700000000, 0.0001379900000000 ] - [ -0.0006350000000000, -0.0004007800000000, -0.0003586800000000 ] - [ 0.0003933600000000, 0.0002746600000000, 0.0003124400000000 ] - [ 0.0003931800000000, -0.0001972800000000, 0.0003124200000000 ] - [ -0.0007701200000000, -0.0008446700000000, 0.0004395300000000 ] - [ 0.0007737600000000, -0.0008456500000000, -0.0004414000000000 ] - [ 0.0000016000000000, 0.0018065800000000, -0.0000020200000000 ] - [ 0.0000001100000000, -0.0003686900000000, -0.0000001700000000 ] - [ -0.0005995900000000, -0.0000632800000000, 0.0002558300000000 ] - [ -0.0007434400000000, -0.0000625500000000, 0.0002288300000000 ] - [ 0.0006448000000000, 0.0000003500000000, -0.0002588200000000 ] - [ 0.0006986000000000, 0.0000007900000000, -0.0002260900000000 ] - [ -0.0003931800000000, 0.0002190400000000, -0.0003124800000000 ] - [ -0.0003931800000000, -0.0002199200000000, -0.0003124600000000 ] - [ -0.0000992800000000, -0.0000336100000000, 0.0000981200000000 ] - [ 0.0001114900000000, -0.0000329000000000, 0.0001223600000000 ] - [ -0.0000063800000000, 0.0002952400000000, -0.0001101800000000 ] - [ -0.0000059900000000, -0.0002364900000000, -0.0001100100000000 ] - [ -0.0001101800000000, -0.0006949000000000, -0.0005176400000000 ] - [ 0.0008972100000000, -0.0006930400000000, 0.0011445400000000 ] - [ 0.0000003600000000, 0.0002556400000000, 0.0000002300000000 ] - [ 0.0000002000000000, -0.0002782800000000, 0.0000001200000000 ] - [ 0.0000317200000000, 0.0000056300000000, 0.0000133200000000 ] - [ -0.0000313700000000, 0.0000063800000000, -0.0000130200000000 ] - [ -0.0006688800000000, 0.0016679400000000, 0.0002477600000000 ] - [ -0.0006714100000000, -0.0003429900000000, 0.0002424600000000 ]- atom: 3 displacement: [ -0.0043455029786619, 0.0000000000000000, 0.0090064756626797 ] forces: - [ -0.0004109500000000, -0.0004114700000000, 0.0000065300000000 ] - [ -0.0004897300000000, -0.0004938900000000, 0.0000056000000000 ] - [ 0.0071262500000000, 0.0000000000000000, -0.0135116700000000 ] - [ 0.0001991400000000, 0.0000000000000000, -0.0001021500000000 ] - [ 0.0004562600000000, -0.0002777500000000, -0.0000929700000000 ] - [ -0.0002805700000000, 0.0004889300000000, 0.0001262600000000 ] - [ -0.0001239200000000, 0.0000879700000000, 0.0004938700000000 ] - [ -0.0001239200000000, -0.0000879700000000, 0.0004938700000000 ] - [ -0.0002805700000000, -0.0004889300000000, 0.0001262600000000 ] - [ 0.0004562600000000, 0.0002777500000000, -0.0000929700000000 ] - [ 0.0003681100000000, 0.0004549000000000, 0.0000452200000000 ] - [ 0.0002516200000000, -0.0029572200000000, 0.0026937000000000 ] - [ 0.0002329100000000, 0.0005297400000000, -0.0001209400000000 ] - [ -0.0002180900000000, 0.0049438400000000, 0.0031790200000000 ] - [ -0.0004897300000000, 0.0004938900000000, 0.0000056000000000 ] - [ -0.0004109500000000, 0.0004114700000000, 0.0000065300000000 ] - [ -0.0017860100000000, 0.0000000000000000, 0.0018356800000000 ] - [ 0.0001329700000000, 0.0000000000000000, -0.0004840000000000 ] - [ -0.0001931400000000, -0.0001027600000000, 0.0000514600000000 ] - [ -0.0001931400000000, 0.0001027600000000, 0.0000514600000000 ] - [ -0.0002180900000000, -0.0049438400000000, 0.0031790200000000 ] - [ 0.0002329100000000, -0.0005297400000000, -0.0001209400000000 ] - [ 0.0002516200000000, 0.0029572200000000, 0.0026937000000000 ] - [ 0.0003681100000000, -0.0004549000000000, 0.0000452200000000 ] - [ -0.0018638500000000, -0.0009555800000000, -0.0012095100000000 ] - [ -0.0004344800000000, -0.0003462100000000, 0.0000945800000000 ] - [ 0.0000569300000000, 0.0000200500000000, 0.0000199700000000 ] - [ 0.0000569300000000, -0.0000200500000000, 0.0000199700000000 ] - [ -0.0002875700000000, 0.0005625100000000, 0.0002123300000000 ] - [ -0.0008833200000000, 0.0009978100000000, 0.0007818900000000 ] - [ -0.0002883300000000, 0.0000000000000000, 0.0002978700000000 ] - [ -0.0001561900000000, 0.0000000000000000, 0.0005052200000000 ] - [ -0.0008833200000000, -0.0009978100000000, 0.0007818900000000 ] - [ -0.0002875700000000, -0.0005625100000000, 0.0002123300000000 ] - [ 0.0005208600000000, 0.0004536100000000, -0.0000056500000000 ] - [ 0.0003768700000000, 0.0004358600000000, -0.0000230900000000 ] - [ 0.0003575800000000, 0.0004753600000000, -0.0002298500000000 ] - [ 0.0003145300000000, 0.0004750300000000, -0.0002265900000000 ] - [ -0.0004344800000000, 0.0003462100000000, 0.0000945800000000 ] - [ -0.0018638500000000, 0.0009555800000000, -0.0012095100000000 ] - [ 0.0000071400000000, 0.0000278800000000, -0.0006935500000000 ] - [ 0.0000071400000000, -0.0000278800000000, -0.0006935500000000 ] - [ 0.0007953200000000, 0.0000000000000000, 0.0013072800000000 ] - [ -0.0000644500000000, 0.0000000000000000, 0.0000333300000000 ] - [ 0.0003145300000000, -0.0004750300000000, -0.0002265900000000 ] - [ 0.0003575800000000, -0.0004753600000000, -0.0002298500000000 ] - [ 0.0003768700000000, -0.0004358600000000, -0.0000230900000000 ] - [ 0.0005208600000000, -0.0004536100000000, -0.0000056500000000 ] - [ 0.0010064400000000, -0.0004536400000000, -0.0019525500000000 ] - [ 0.0002539500000000, -0.0002515500000000, 0.0000130600000000 ] - [ -0.0002286800000000, -0.0003084600000000, 0.0000063800000000 ] - [ -0.0005178700000000, -0.0005383500000000, -0.0001091900000000 ] - [ -0.0005178700000000, 0.0005383500000000, -0.0001091900000000 ] - [ -0.0002286800000000, 0.0003084600000000, 0.0000063800000000 ] - [ 0.0002513000000000, 0.0008303600000000, -0.0004524800000000 ] - [ 0.0007348200000000, 0.0020549400000000, 0.0001194300000000 ] - [ 0.0002539500000000, 0.0002515500000000, 0.0000130600000000 ] - [ 0.0010064400000000, 0.0004536400000000, -0.0019525500000000 ] - [ 0.0007348200000000, -0.0020549400000000, 0.0001194300000000 ] - [ 0.0002513000000000, -0.0008303600000000, -0.0004524800000000 ] - [ -0.0002485000000000, -0.0008034900000000, 0.0004662800000000 ] - [ -0.0004536700000000, -0.0010106900000000, 0.0004647000000000 ] - [ -0.0004536700000000, 0.0010106900000000, 0.0004647000000000 ] - [ -0.0002485000000000, 0.0008034900000000, 0.0004662800000000 ] - [ 0.0003111700000000, -0.0002125200000000, 0.0000747600000000 ] - [ 0.0002879400000000, -0.0002475900000000, 0.0000646500000000 ] - [ 0.0000347800000000, -0.0001745900000000, 0.0000636100000000 ] - [ -0.0002569400000000, -0.0002329700000000, -0.0000279400000000 ] - [ -0.0002569400000000, 0.0002329700000000, -0.0000279400000000 ] - [ 0.0000347800000000, 0.0001745900000000, 0.0000636100000000 ] - [ 0.0003041200000000, 0.0008173700000000, -0.0004295800000000 ] - [ 0.0002528900000000, 0.0008392200000000, -0.0004440300000000 ] - [ 0.0002879400000000, 0.0002475900000000, 0.0000646500000000 ] - [ 0.0003111700000000, 0.0002125200000000, 0.0000747600000000 ] - [ 0.0002528900000000, -0.0008392200000000, -0.0004440300000000 ] - [ 0.0003041200000000, -0.0008173700000000, -0.0004295800000000 ] - [ -0.0003465100000000, -0.0009729900000000, -0.0006601000000000 ] - [ -0.0002537000000000, -0.0007898100000000, 0.0004287400000000 ] - [ -0.0002537000000000, 0.0007898100000000, 0.0004287400000000 ] - [ -0.0003465100000000, 0.0009729900000000, -0.0006601000000000 ] - [ -0.0047047600000000, 0.0000000000000000, 0.0024419200000000 ] - [ 0.0006433600000000, 0.0000000000000000, -0.0002209300000000 ] - [ -0.0003696800000000, -0.0001963200000000, -0.0001854900000000 ] - [ -0.0003696800000000, 0.0001963200000000, -0.0001854900000000 ] - [ 0.0017952900000000, 0.0000000000000000, 0.0018974000000000 ] - [ -0.0000163700000000, 0.0000000000000000, 0.0000883200000000 ] - [ 0.0001804100000000, -0.0001157000000000, -0.0001128500000000 ] - [ 0.0001804100000000, 0.0001157000000000, -0.0001128500000000 ] - [ 0.0006003600000000, 0.0000000000000000, 0.0003341700000000 ] - [ 0.0003928800000000, 0.0000000000000000, 0.0002874900000000 ] - [ -0.0002102100000000, -0.0002579800000000, 0.0000130500000000 ] - [ -0.0002102100000000, 0.0002579800000000, 0.0000130500000000 ] - [ 0.0004868700000000, 0.0000000000000000, -0.0006556300000000 ] - [ 0.0000039500000000, 0.0000000000000000, -0.0000215900000000 ] - [ -0.0006361500000000, -0.0000016900000000, 0.0001856500000000 ] - [ -0.0006361500000000, 0.0000016900000000, 0.0001856500000000 ] - [ 0.0006609200000000, 0.0000678300000000, -0.0003034300000000 ] - [ 0.0006609200000000, -0.0000678300000000, -0.0003034300000000 ] - [ -0.0004070600000000, 0.0000000000000000, -0.0003062800000000 ] - [ -0.0003895600000000, 0.0000000000000000, -0.0003240700000000 ] - [ -0.0000754200000000, -0.0000848000000000, 0.0000474200000000 ] - [ -0.0000754200000000, 0.0000848000000000, 0.0000474200000000 ] - [ -0.0001029300000000, 0.0000000000000000, -0.0003866000000000 ] - [ -0.0000266100000000, 0.0000000000000000, -0.0001144700000000 ] - [ 0.0005525700000000, 0.0002082400000000, 0.0005990900000000 ] - [ 0.0005525700000000, -0.0002082400000000, 0.0005990900000000 ] - [ -0.0000378400000000, 0.0000000000000000, 0.0000646400000000 ] - [ 0.0000327900000000, 0.0000000000000000, 0.0000306600000000 ] - [ 0.0000074200000000, -0.0000210300000000, 0.0000605400000000 ] - [ 0.0000074200000000, 0.0000210300000000, 0.0000605400000000 ] - [ -0.0015563700000000, 0.0000000000000000, 0.0006650800000000 ] - [ -0.0006697900000000, 0.0000000000000000, 0.0002623000000000 ]- atom: 3 displacement: [ 0.0043455029786619, 0.0000000000000000, -0.0090064756626797 ] forces: - [ -0.0003613100000000, -0.0004245700000000, 0.0000123000000000 ] - [ -0.0002839700000000, -0.0003441300000000, 0.0000122000000000 ] - [ -0.0066616300000000, 0.0000000000000000, 0.0131977600000000 ] - [ -0.0000224400000000, 0.0000000000000000, 0.0000125300000000 ] - [ -0.0010428400000000, 0.0012767800000000, 0.0004562900000000 ] - [ -0.0003039900000000, 0.0005076400000000, 0.0002387700000000 ] - [ -0.0001699700000000, -0.0000854400000000, 0.0005137300000000 ] - [ -0.0001699700000000, 0.0000854400000000, 0.0005137300000000 ] - [ -0.0003039900000000, -0.0005076400000000, 0.0002387700000000 ] - [ -0.0010428400000000, -0.0012767800000000, 0.0004562900000000 ] - [ 0.0004046700000000, 0.0003845900000000, -0.0000604500000000 ] - [ 0.0005204900000000, 0.0037602900000000, -0.0026921000000000 ] - [ 0.0003539700000000, 0.0004653300000000, -0.0002431900000000 ] - [ 0.0008009500000000, -0.0039908300000000, -0.0035282800000000 ] - [ -0.0002839700000000, 0.0003441300000000, 0.0000122000000000 ] - [ -0.0003613100000000, 0.0004245700000000, 0.0000123000000000 ] - [ 0.0020664100000000, 0.0000000000000000, -0.0028325700000000 ] - [ 0.0001626700000000, 0.0000000000000000, -0.0005254500000000 ] - [ 0.0000201900000000, 0.0001043800000000, 0.0000393800000000 ] - [ 0.0000201900000000, -0.0001043800000000, 0.0000393800000000 ] - [ 0.0008009500000000, 0.0039908300000000, -0.0035282800000000 ] - [ 0.0003539700000000, -0.0004653300000000, -0.0002431900000000 ] - [ 0.0005204900000000, -0.0037602900000000, -0.0026921000000000 ] - [ 0.0004046700000000, -0.0003845900000000, -0.0000604500000000 ] - [ 0.0010535500000000, 0.0001304100000000, 0.0012171900000000 ] - [ -0.0003383100000000, -0.0004890100000000, -0.0000742100000000 ] - [ 0.0001162600000000, -0.0000192700000000, -0.0001087900000000 ] - [ 0.0001162600000000, 0.0000192700000000, -0.0001087900000000 ] - [ -0.0003016900000000, 0.0004310600000000, 0.0001543700000000 ] - [ 0.0003004500000000, -0.0000100900000000, -0.0004078600000000 ] - [ -0.0000092000000000, 0.0000000000000000, 0.0007129100000000 ] - [ -0.0001399900000000, 0.0000000000000000, 0.0005038600000000 ] - [ 0.0003004500000000, 0.0000100900000000, -0.0004078600000000 ] - [ -0.0003016900000000, -0.0004310600000000, 0.0001543700000000 ] - [ 0.0002498800000000, 0.0003832900000000, -0.0000148700000000 ] - [ 0.0003946900000000, 0.0004001800000000, 0.0000033500000000 ] - [ 0.0002282800000000, 0.0005221600000000, -0.0001377000000000 ] - [ 0.0002708600000000, 0.0005202100000000, -0.0001407900000000 ] - [ -0.0003383100000000, 0.0004890100000000, -0.0000742100000000 ] - [ 0.0010535500000000, -0.0001304100000000, 0.0012171900000000 ] - [ 0.0002838600000000, -0.0000270200000000, -0.0003204400000000 ] - [ 0.0002838600000000, 0.0000270200000000, -0.0003204400000000 ] - [ -0.0009517200000000, 0.0000000000000000, -0.0012134400000000 ] - [ -0.0001094500000000, 0.0000000000000000, 0.0000544400000000 ] - [ 0.0002708600000000, -0.0005202100000000, -0.0001407900000000 ] - [ 0.0002282800000000, -0.0005221600000000, -0.0001377000000000 ] - [ 0.0003946900000000, -0.0004001800000000, 0.0000033500000000 ] - [ 0.0002498800000000, -0.0003832900000000, -0.0000148700000000 ] - [ -0.0004721900000000, -0.0000361400000000, 0.0019621700000000 ] - [ 0.0002772000000000, -0.0002298100000000, 0.0000093700000000 ] - [ -0.0003025400000000, -0.0001742900000000, -0.0000292900000000 ] - [ -0.0000147500000000, 0.0000561500000000, 0.0000853300000000 ] - [ -0.0000147500000000, -0.0000561500000000, 0.0000853300000000 ] - [ -0.0003025400000000, 0.0001742900000000, -0.0000292900000000 ] - [ 0.0002687400000000, 0.0008315700000000, -0.0004339100000000 ] - [ -0.0001605800000000, -0.0002754500000000, -0.0010253400000000 ] - [ 0.0002772000000000, 0.0002298100000000, 0.0000093700000000 ] - [ -0.0004721900000000, 0.0000361400000000, 0.0019621700000000 ] - [ -0.0001605800000000, 0.0002754500000000, -0.0010253400000000 ] - [ 0.0002687400000000, -0.0008315700000000, -0.0004339100000000 ] - [ -0.0002726900000000, -0.0008586100000000, 0.0004186800000000 ] - [ -0.0000663200000000, -0.0006498200000000, 0.0004218400000000 ] - [ -0.0000663200000000, 0.0006498200000000, 0.0004218400000000 ] - [ -0.0002726900000000, 0.0008586100000000, 0.0004186800000000 ] - [ 0.0002216000000000, -0.0002687100000000, -0.0000500900000000 ] - [ 0.0002444700000000, -0.0002329900000000, -0.0000402200000000 ] - [ -0.0005622300000000, -0.0003113500000000, -0.0000894500000000 ] - [ -0.0002737600000000, -0.0002492700000000, 0.0000041700000000 ] - [ -0.0002737600000000, 0.0002492700000000, 0.0000041700000000 ] - [ -0.0005622300000000, 0.0003113500000000, -0.0000894500000000 ] - [ 0.0002173400000000, 0.0008438000000000, -0.0004558200000000 ] - [ 0.0002678100000000, 0.0008232600000000, -0.0004415800000000 ] - [ 0.0002444700000000, 0.0002329900000000, -0.0000402200000000 ] - [ 0.0002216000000000, 0.0002687100000000, -0.0000500900000000 ] - [ 0.0002678100000000, -0.0008232600000000, -0.0004415800000000 ] - [ 0.0002173400000000, -0.0008438000000000, -0.0004558200000000 ] - [ -0.0001780600000000, -0.0006926100000000, 0.0015388500000000 ] - [ -0.0002664700000000, -0.0008728900000000, 0.0004551100000000 ] - [ -0.0002664700000000, 0.0008728900000000, 0.0004551100000000 ] - [ -0.0001780600000000, 0.0006926100000000, 0.0015388500000000 ] - [ 0.0057462200000000, 0.0000000000000000, -0.0026062200000000 ] - [ 0.0006991700000000, 0.0000000000000000, -0.0002638000000000 ] - [ -0.0004139600000000, 0.0001870500000000, -0.0004425300000000 ] - [ -0.0004139600000000, -0.0001870500000000, -0.0004425300000000 ] - [ -0.0018231500000000, 0.0000000000000000, -0.0017328700000000 ] - [ 0.0000275600000000, 0.0000000000000000, 0.0001305300000000 ] - [ -0.0001981400000000, 0.0001163900000000, -0.0001107500000000 ] - [ -0.0001981400000000, -0.0001163900000000, -0.0001107500000000 ] - [ 0.0001883000000000, 0.0000000000000000, 0.0002917900000000 ] - [ 0.0003935200000000, 0.0000000000000000, 0.0003368300000000 ] - [ 0.0002203000000000, 0.0002645800000000, -0.0000220400000000 ] - [ 0.0002203000000000, -0.0002645800000000, -0.0000220400000000 ] - [ -0.0004815600000000, 0.0000000000000000, 0.0006470800000000 ] - [ -0.0000042400000000, 0.0000000000000000, 0.0000208100000000 ] - [ -0.0007065100000000, 0.0000004400000000, 0.0002987000000000 ] - [ -0.0007065100000000, -0.0000004400000000, 0.0002987000000000 ] - [ 0.0006830400000000, -0.0000686000000000, -0.0001817100000000 ] - [ 0.0006830400000000, 0.0000686000000000, -0.0001817100000000 ] - [ -0.0003785000000000, 0.0000000000000000, -0.0003177100000000 ] - [ -0.0003965000000000, 0.0000000000000000, -0.0003008900000000 ] - [ 0.0000866900000000, 0.0000827100000000, 0.0001723300000000 ] - [ 0.0000866900000000, -0.0000827100000000, 0.0001723300000000 ] - [ 0.0000886900000000, 0.0000000000000000, 0.0001619400000000 ] - [ 0.0000154100000000, 0.0000000000000000, -0.0001059800000000 ] - [ 0.0002380900000000, -0.0002037100000000, 0.0000343000000000 ] - [ 0.0002380900000000, 0.0002037100000000, 0.0000343000000000 ] - [ 0.0000397800000000, 0.0000000000000000, -0.0000640100000000 ] - [ -0.0000320500000000, 0.0000000000000000, -0.0000302900000000 ] - [ -0.0000058100000000, 0.0000190600000000, -0.0000598500000000 ] - [ -0.0000058100000000, -0.0000190600000000, -0.0000598500000000 ] - [ 0.0002010200000000, 0.0000000000000000, -0.0001736800000000 ] - [ -0.0006728900000000, 0.0000000000000000, 0.0002220100000000 ]- atom: 5 displacement: [ 0.0099999944810785, 0.0000000000000000, 0.0000105061125226 ] forces: - [ -0.0007866500000000, -0.0006989300000000, -0.0006061600000000 ] - [ -0.0007477900000000, -0.0001630600000000, -0.0006709600000000 ] - [ 0.0008846000000000, -0.0000583800000000, 0.0011775700000000 ] - [ 0.0000128600000000, 0.0001560600000000, -0.0000670800000000 ] - [ -0.0109972600000000, -0.0021442000000000, 0.0005264500000000 ] - [ -0.0006432900000000, 0.0005135100000000, 0.0001415200000000 ] - [ -0.0013412300000000, 0.0008103900000000, 0.0017028000000000 ] - [ -0.0003484400000000, 0.0000530900000000, 0.0004593300000000 ] - [ -0.0019194200000000, -0.0007945100000000, 0.0001595800000000 ] - [ -0.0026075000000000, -0.0002239100000000, 0.0001473400000000 ] - [ 0.0006121700000000, 0.0004434400000000, -0.0000398400000000 ] - [ 0.0007671800000000, 0.0004020800000000, -0.0001589400000000 ] - [ 0.0011358200000000, 0.0012850400000000, -0.0001819900000000 ] - [ 0.0011366200000000, -0.0004350000000000, -0.0001839000000000 ] - [ -0.0008409600000000, 0.0004354400000000, -0.0034145300000000 ] - [ -0.0005033600000000, 0.0004643900000000, -0.0000953500000000 ] - [ 0.0006798400000000, -0.0000554700000000, -0.0018354100000000 ] - [ -0.0000727500000000, 0.0001610500000000, -0.0006210400000000 ] - [ -0.0014979000000000, 0.0008128000000000, -0.0011974900000000 ] - [ -0.0001932700000000, 0.0000447600000000, -0.0000739500000000 ] - [ 0.0016431700000000, -0.0003393400000000, -0.0001762800000000 ] - [ 0.0002538100000000, -0.0005239100000000, -0.0001840300000000 ] - [ 0.0008082800000000, -0.0003592600000000, -0.0001372400000000 ] - [ 0.0004489500000000, -0.0004360600000000, 0.0000316500000000 ] - [ 0.0000824600000000, -0.0003471900000000, 0.0003373800000000 ] - [ -0.0002882900000000, -0.0004085400000000, 0.0001019700000000 ] - [ 0.0005641900000000, -0.0001601200000000, -0.0004674200000000 ] - [ 0.0001672000000000, 0.0003069000000000, 0.0000020100000000 ] - [ 0.0000681000000000, 0.0005131400000000, 0.0002136900000000 ] - [ 0.0000677800000000, 0.0004341300000000, 0.0002072800000000 ] - [ -0.0000001500000000, 0.0000189500000000, 0.0003923200000000 ] - [ 0.0000192400000000, 0.0000286300000000, 0.0005405900000000 ] - [ 0.0001270900000000, -0.0004287000000000, 0.0002310100000000 ] - [ 0.0000438900000000, -0.0005213700000000, 0.0002227100000000 ] - [ -0.0001915700000000, 0.0003297800000000, 0.0030562100000000 ] - [ 0.0003103200000000, 0.0004701500000000, -0.0000373300000000 ] - [ 0.0023103500000000, 0.0002764600000000, -0.0001741200000000 ] - [ 0.0003549900000000, 0.0005436000000000, -0.0001785400000000 ] - [ -0.0001331600000000, 0.0003670800000000, 0.0001911300000000 ] - [ 0.0000184300000000, 0.0003931000000000, 0.0003080300000000 ] - [ 0.0007479200000000, -0.0001574100000000, -0.0000049300000000 ] - [ 0.0004519000000000, 0.0003155500000000, -0.0003540300000000 ] - [ 0.0001104700000000, -0.0000160000000000, 0.0002116100000000 ] - [ 0.0000266300000000, 0.0000213500000000, 0.0001237800000000 ] - [ 0.0014610200000000, -0.0017269000000000, -0.0001806300000000 ] - [ 0.0021044300000000, 0.0012160200000000, -0.0001639500000000 ] - [ -0.0000082100000000, -0.0007403400000000, 0.0004371900000000 ] - [ 0.0000467400000000, -0.0001523600000000, 0.0005684200000000 ] - [ -0.0001563600000000, -0.0002675400000000, 0.0001697500000000 ] - [ 0.0002936200000000, -0.0002460000000000, 0.0000156600000000 ] - [ 0.0003005400000000, -0.0003133900000000, 0.0001800000000000 ] - [ 0.0000688900000000, -0.0004980800000000, 0.0000945200000000 ] - [ 0.0032794900000000, 0.0003487900000000, 0.0049203600000000 ] - [ -0.0001373000000000, 0.0002673200000000, 0.0000287200000000 ] - [ 0.0000260700000000, 0.0006753000000000, -0.0005752900000000 ] - [ -0.0003615000000000, 0.0010553400000000, -0.0007425400000000 ] - [ 0.0000942300000000, 0.0000449900000000, 0.0001236000000000 ] - [ -0.0002929600000000, 0.0004208500000000, 0.0003056000000000 ] - [ -0.0002666100000000, -0.0008989200000000, -0.0006316500000000 ] - [ 0.0002260400000000, -0.0008893200000000, -0.0004672100000000 ] - [ 0.0003682000000000, -0.0009203700000000, 0.0002452700000000 ] - [ 0.0000482600000000, -0.0010917100000000, 0.0003473000000000 ] - [ 0.0034441700000000, 0.0010315000000000, -0.0046985000000000 ] - [ -0.0001500000000000, 0.0008515900000000, 0.0004610700000000 ] - [ -0.0000093100000000, 0.0000488700000000, -0.0004687800000000 ] - [ 0.0000517200000000, -0.0009020700000000, -0.0003367000000000 ] - [ -0.0004702400000000, -0.0002125100000000, -0.0000559400000000 ] - [ -0.0003847600000000, -0.0002085500000000, -0.0000444500000000 ] - [ -0.0003999000000000, 0.0001885200000000, -0.0000356900000000 ] - [ -0.0003957800000000, 0.0002330500000000, -0.0000065400000000 ] - [ -0.0003623700000000, 0.0009643600000000, -0.0001440700000000 ] - [ 0.0002960700000000, 0.0007503600000000, -0.0004403200000000 ] - [ -0.0004254400000000, 0.0004083400000000, -0.0002661600000000 ] - [ 0.0002162100000000, 0.0001998300000000, 0.0000145400000000 ] - [ 0.0000523100000000, -0.0005069100000000, 0.0000584400000000 ] - [ 0.0000972900000000, -0.0014879400000000, -0.0001113800000000 ] - [ -0.0004620200000000, -0.0008006300000000, 0.0004175600000000 ] - [ -0.0003724300000000, -0.0008096400000000, 0.0004276400000000 ] - [ -0.0003934600000000, 0.0007850900000000, 0.0004423700000000 ] - [ -0.0004257600000000, 0.0008119700000000, 0.0004528500000000 ] - [ 0.0007179200000000, -0.0001290100000000, -0.0001086900000000 ] - [ 0.0006529900000000, -0.0000821700000000, -0.0002189000000000 ] - [ -0.0002521000000000, -0.0000009700000000, -0.0000226900000000 ] - [ -0.0003413000000000, 0.0001578800000000, -0.0001208100000000 ] - [ 0.0005716200000000, -0.0004225400000000, 0.0001143300000000 ] - [ 0.0001786700000000, -0.0001408500000000, 0.0001121300000000 ] - [ 0.0006720100000000, -0.0008003000000000, -0.0000581600000000 ] - [ 0.0002734000000000, 0.0001578400000000, -0.0000888100000000 ] - [ 0.0009750900000000, 0.0003852500000000, 0.0001480600000000 ] - [ 0.0005391600000000, 0.0000050800000000, 0.0004836300000000 ] - [ -0.0003281800000000, -0.0001591100000000, -0.0000129400000000 ] - [ -0.0002766200000000, 0.0002634000000000, -0.0000032600000000 ] - [ -0.0003749600000000, 0.0000581900000000, -0.0000101800000000 ] - [ -0.0001724800000000, -0.0001365900000000, -0.0000078900000000 ] - [ -0.0000713400000000, -0.0004492800000000, -0.0001779400000000 ] - [ -0.0005413600000000, -0.0000451900000000, 0.0002731900000000 ] - [ 0.0009042100000000, -0.0005075400000000, 0.0002277900000000 ] - [ 0.0006278900000000, -0.0000944100000000, -0.0001341300000000 ] - [ -0.0001075700000000, 0.0005836700000000, 0.0000700800000000 ] - [ -0.0004349500000000, 0.0000643900000000, -0.0003429200000000 ] - [ -0.0004257600000000, 0.0000557700000000, 0.0001038800000000 ] - [ -0.0003375200000000, -0.0001832100000000, 0.0001039400000000 ] - [ -0.0005102400000000, -0.0000501300000000, -0.0001238700000000 ] - [ -0.0003252900000000, 0.0001213600000000, -0.0001247700000000 ] - [ 0.0000931500000000, -0.0000440300000000, -0.0001737000000000 ] - [ 0.0001274400000000, 0.0000774700000000, -0.0000837400000000 ] - [ 0.0017723800000000, 0.0010658900000000, 0.0000311200000000 ] - [ 0.0002177900000000, 0.0001358500000000, 0.0000027000000000 ] - [ -0.0001048200000000, 0.0013972300000000, -0.0000071900000000 ] - [ 0.0001704800000000, -0.0002232000000000, 0.0000037400000000 ] - [ -0.0008458900000000, 0.0000285100000000, 0.0000433700000000 ] - [ -0.0007859800000000, -0.0000476600000000, 0.0001362000000000 ]- atom: 5 displacement: [ -0.0099999944810785, 0.0000000000000000, -0.0000105061125226 ] forces: - [ 0.0000196700000000, -0.0001464000000000, 0.0006324500000000 ] - [ -0.0000236400000000, -0.0006680500000000, 0.0007003800000000 ] - [ -0.0007050900000000, 0.0000596000000000, -0.0012534400000000 ] - [ 0.0001599700000000, -0.0001558400000000, -0.0000220200000000 ] - [ 0.0104442800000000, 0.0032375200000000, -0.0001596500000000 ] - [ 0.0000575100000000, 0.0004810200000000, 0.0002247700000000 ] - [ 0.0010109400000000, -0.0008619400000000, -0.0006872300000000 ] - [ 0.0000530700000000, -0.0000541300000000, 0.0005502000000000 ] - [ 0.0013365800000000, -0.0001965800000000, 0.0002069000000000 ] - [ 0.0020215900000000, -0.0007821800000000, 0.0002193400000000 ] - [ 0.0001613900000000, 0.0003879000000000, 0.0000160200000000 ] - [ 0.0000077300000000, 0.0004387800000000, 0.0001362900000000 ] - [ -0.0005423300000000, -0.0002824400000000, -0.0001850400000000 ] - [ -0.0005415200000000, 0.0014239700000000, -0.0001829800000000 ] - [ 0.0000999300000000, 0.0004102600000000, 0.0034337100000000 ] - [ -0.0002683900000000, 0.0003704800000000, 0.0001166300000000 ] - [ -0.0003816900000000, 0.0000584800000000, 0.0008085500000000 ] - [ 0.0003666400000000, -0.0001615300000000, -0.0003889700000000 ] - [ 0.0012967000000000, -0.0008650900000000, 0.0012735600000000 ] - [ 0.0000192100000000, -0.0000460700000000, 0.0001628100000000 ] - [ -0.0010419300000000, -0.0006541400000000, -0.0001924900000000 ] - [ 0.0003328000000000, -0.0004738000000000, -0.0001823100000000 ] - [ -0.0000354600000000, -0.0004741900000000, 0.0001116800000000 ] - [ 0.0003231800000000, -0.0004022300000000, -0.0000514600000000 ] - [ -0.0008507600000000, -0.0004889800000000, -0.0003175500000000 ] - [ -0.0004832400000000, -0.0004292200000000, -0.0000833900000000 ] - [ -0.0003899200000000, 0.0001554100000000, 0.0003850500000000 ] - [ 0.0000070800000000, -0.0003084900000000, -0.0000910300000000 ] - [ -0.0006521600000000, 0.0004834000000000, 0.0001519200000000 ] - [ -0.0006524600000000, 0.0005624400000000, 0.0001588700000000 ] - [ -0.0002904200000000, -0.0000182200000000, 0.0006209400000000 ] - [ -0.0003135800000000, -0.0000296300000000, 0.0004696200000000 ] - [ -0.0007107400000000, -0.0005670700000000, 0.0001349200000000 ] - [ -0.0006289900000000, -0.0004761300000000, 0.0001433800000000 ] - [ 0.0009965400000000, 0.0005132800000000, -0.0030693000000000 ] - [ 0.0004621200000000, 0.0003652600000000, 0.0000177200000000 ] - [ -0.0017492600000000, 0.0007239200000000, -0.0001898200000000 ] - [ 0.0002310600000000, 0.0004509600000000, -0.0001870900000000 ] - [ -0.0006370000000000, 0.0004688600000000, -0.0001711300000000 ] - [ -0.0007868600000000, 0.0004447600000000, -0.0002874200000000 ] - [ -0.0004511500000000, 0.0001536700000000, -0.0010055500000000 ] - [ -0.0001567500000000, -0.0003174500000000, -0.0006551600000000 ] - [ -0.0002846600000000, 0.0000173500000000, -0.0001225200000000 ] - [ -0.0002007700000000, -0.0000229000000000, -0.0000344000000000 ] - [ -0.0008833800000000, 0.0007368600000000, -0.0001839700000000 ] - [ -0.0015309900000000, -0.0022214100000000, -0.0002014100000000 ] - [ 0.0007862200000000, -0.0001000800000000, -0.0004590800000000 ] - [ 0.0007260000000000, -0.0006818900000000, -0.0005949400000000 ] - [ 0.0006831400000000, -0.0002143600000000, -0.0001429900000000 ] - [ 0.0002382100000000, -0.0002347600000000, 0.0000082800000000 ] - [ -0.0008300100000000, -0.0001604300000000, -0.0002099800000000 ] - [ -0.0005978000000000, 0.0000179600000000, -0.0001209000000000 ] - [ -0.0038077300000000, 0.0001782100000000, -0.0049973100000000 ] - [ -0.0003932500000000, 0.0002150300000000, -0.0000527500000000 ] - [ 0.0004919400000000, 0.0009848800000000, -0.0003106400000000 ] - [ 0.0008773000000000, 0.0006071100000000, -0.0001456000000000 ] - [ 0.0004347100000000, 0.0004351800000000, -0.0000986100000000 ] - [ 0.0008200600000000, 0.0000602800000000, -0.0002777700000000 ] - [ 0.0007818000000000, -0.0007632200000000, -0.0002548800000000 ] - [ 0.0002950900000000, -0.0007721900000000, -0.0004178500000000 ] - [ -0.0008900200000000, -0.0007334500000000, 0.0006466300000000 ] - [ -0.0005668800000000, -0.0005675200000000, 0.0005401200000000 ] - [ -0.0039683700000000, 0.0006765100000000, 0.0056280300000000 ] - [ -0.0003699900000000, 0.0008109200000000, 0.0004247100000000 ] - [ 0.0005411800000000, -0.0005305700000000, 0.0004962800000000 ] - [ 0.0004808600000000, 0.0004241100000000, 0.0003629900000000 ] - [ -0.0000621100000000, -0.0002687300000000, 0.0000321400000000 ] - [ -0.0001467900000000, -0.0002721500000000, 0.0000208500000000 ] - [ -0.0001312900000000, 0.0002927900000000, 0.0000123200000000 ] - [ -0.0001372200000000, 0.0002467100000000, -0.0000182800000000 ] - [ 0.0008711400000000, 0.0006973100000000, -0.0007463300000000 ] - [ 0.0002244100000000, 0.0009124400000000, -0.0004452500000000 ] - [ 0.0009453600000000, 0.0000730600000000, 0.0002930100000000 ] - [ 0.0003159400000000, 0.0002827200000000, 0.0000079900000000 ] - [ 0.0004691800000000, -0.0011542700000000, -0.0009497200000000 ] - [ 0.0004240600000000, -0.0001703200000000, -0.0007772700000000 ] - [ -0.0000582600000000, -0.0008622800000000, 0.0004692500000000 ] - [ -0.0001477900000000, -0.0008514800000000, 0.0004585300000000 ] - [ -0.0001263000000000, 0.0008784700000000, 0.0004448700000000 ] - [ -0.0000945800000000, 0.0008493700000000, 0.0004343800000000 ] - [ 0.0006272000000000, 0.0001250000000000, -0.0003746200000000 ] - [ 0.0006907800000000, 0.0000830300000000, -0.0002653800000000 ] - [ -0.0005241400000000, 0.0000058100000000, -0.0005876800000000 ] - [ -0.0004454600000000, -0.0001568100000000, -0.0005040000000000 ] - [ -0.0005196800000000, 0.0003865900000000, 0.0001059900000000 ] - [ -0.0001642800000000, 0.0001414800000000, 0.0001084300000000 ] - [ -0.0006628000000000, 0.0007972300000000, -0.0001607400000000 ] - [ -0.0002850400000000, -0.0001555600000000, -0.0001314200000000 ] - [ -0.0001872500000000, -0.0003985400000000, 0.0004799400000000 ] - [ 0.0002481600000000, -0.0000027300000000, 0.0001419300000000 ] - [ 0.0003265500000000, 0.0001583800000000, 0.0000135500000000 ] - [ 0.0002745800000000, -0.0002614200000000, 0.0000035000000000 ] - [ 0.0003729500000000, -0.0000592500000000, 0.0000107700000000 ] - [ 0.0001717400000000, 0.0001366900000000, 0.0000082100000000 ] - [ -0.0012693700000000, 0.0004611100000000, 0.0006563800000000 ] - [ -0.0008016700000000, 0.0000461200000000, 0.0002112900000000 ] - [ 0.0004350700000000, 0.0005156200000000, -0.0007173200000000 ] - [ 0.0007160500000000, 0.0000956700000000, -0.0003503000000000 ] - [ -0.0006817500000000, -0.0005924000000000, -0.0006991600000000 ] - [ -0.0003517900000000, -0.0000631100000000, -0.0002828900000000 ] - [ 0.0004377400000000, -0.0000552000000000, 0.0001154300000000 ] - [ 0.0003515100000000, 0.0001847100000000, 0.0001161500000000 ] - [ 0.0004985500000000, 0.0000482600000000, -0.0000964400000000 ] - [ 0.0003143800000000, -0.0001209400000000, -0.0000951900000000 ] - [ 0.0006931500000000, 0.0000437500000000, 0.0007971400000000 ] - [ 0.0006593300000000, -0.0000760600000000, 0.0007092300000000 ] - [ -0.0018543500000000, -0.0011566600000000, -0.0000327500000000 ] - [ -0.0002193400000000, -0.0001335500000000, -0.0000027800000000 ] - [ 0.0000810300000000, -0.0013869300000000, 0.0000069200000000 ] - [ -0.0001701500000000, 0.0002260100000000, -0.0000037600000000 ] - [ -0.0004977300000000, -0.0000293800000000, 0.0004405600000000 ] - [ -0.0005570100000000, 0.0000476600000000, 0.0003483500000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005418900000000, -0.0000993600000000, 0.0007566100000000 ] - [ -0.0003869500000000, -0.0004091400000000, -0.0008559500000000 ] - [ -0.0007039000000000, -0.0002819800000000, -0.0012845800000000 ] - [ 0.0001078400000000, 0.0002628600000000, -0.0000448200000000 ] - [ -0.0029698400000000, -0.0104206200000000, 0.0004743500000000 ] - [ -0.0002764800000000, 0.0009852700000000, 0.0001779600000000 ] - [ -0.0000707300000000, 0.0011202300000000, 0.0051293200000000 ] - [ -0.0002804600000000, 0.0004467300000000, 0.0004927000000000 ] - [ 0.0000086100000000, 0.0009528700000000, 0.0002128500000000 ] - [ -0.0005710800000000, 0.0016009600000000, 0.0001507300000000 ] - [ 0.0005903300000000, 0.0003285400000000, -0.0001345000000000 ] - [ 0.0001092400000000, 0.0002375500000000, 0.0001955400000000 ] - [ 0.0012253300000000, 0.0012509500000000, -0.0001723200000000 ] - [ -0.0004884200000000, 0.0012453700000000, -0.0001710700000000 ] - [ -0.0009219600000000, -0.0007601300000000, 0.0004226800000000 ] - [ -0.0003953800000000, 0.0008613500000000, -0.0000977500000000 ] - [ -0.0005270600000000, -0.0002960300000000, 0.0008183700000000 ] - [ 0.0002036100000000, 0.0002578800000000, -0.0004529800000000 ] - [ 0.0000923300000000, 0.0014187300000000, -0.0048442600000000 ] - [ -0.0001398300000000, 0.0004567300000000, -0.0000165600000000 ] - [ 0.0004530300000000, -0.0018959600000000, -0.0001596300000000 ] - [ 0.0002680200000000, -0.0001999100000000, -0.0001738000000000 ] - [ 0.0003277600000000, -0.0005487900000000, 0.0000672600000000 ] - [ 0.0004175200000000, -0.0001373400000000, -0.0000670600000000 ] - [ -0.0004798000000000, -0.0005745500000000, -0.0000608600000000 ] - [ -0.0003781700000000, -0.0001484800000000, 0.0000849000000000 ] - [ -0.0003076100000000, -0.0003537800000000, 0.0003290200000000 ] - [ 0.0001218700000000, 0.0004457200000000, 0.0000448800000000 ] - [ -0.0003565900000000, 0.0005256000000000, 0.0001579300000000 ] - [ -0.0002777900000000, 0.0005256900000000, 0.0001859200000000 ] - [ -0.0002132500000000, -0.0001241400000000, 0.0003648100000000 ] - [ -0.0002770400000000, 0.0001310200000000, 0.0004388900000000 ] - [ -0.0003615100000000, -0.0008330000000000, 0.0001719300000000 ] - [ -0.0002702500000000, -0.0001787900000000, 0.0001725300000000 ] - [ -0.0001622000000000, -0.0007544000000000, -0.0004413200000000 ] - [ 0.0003759800000000, 0.0008508100000000, 0.0000842600000000 ] - [ 0.0005112000000000, -0.0019135000000000, -0.0002089100000000 ] - [ 0.0002466300000000, 0.0009435400000000, -0.0001917700000000 ] - [ -0.0002250400000000, 0.0003794100000000, 0.0001180600000000 ] - [ -0.0006550800000000, 0.0003298000000000, -0.0001190000000000 ] - [ -0.0002858300000000, -0.0003664700000000, -0.0009414300000000 ] - [ 0.0002605600000000, 0.0004489200000000, -0.0005170500000000 ] - [ -0.0000354900000000, -0.0001275000000000, 0.0000951500000000 ] - [ -0.0001429300000000, 0.0001200800000000, 0.0000426800000000 ] - [ -0.0009436600000000, 0.0008751700000000, -0.0002069400000000 ] - [ 0.0020058200000000, 0.0012212000000000, -0.0001787500000000 ] - [ 0.0002034900000000, -0.0000271000000000, -0.0007470200000000 ] - [ 0.0003915400000000, -0.0003152200000000, 0.0007552400000000 ] - [ 0.0005085700000000, 0.0000717700000000, -0.0001035800000000 ] - [ 0.0002018400000000, -0.0003960100000000, -0.0000242000000000 ] - [ -0.0000852200000000, -0.0008372300000000, -0.0005274400000000 ] - [ -0.0002823000000000, -0.0006492700000000, 0.0001347400000000 ] - [ 0.0001361900000000, 0.0025269500000000, -0.0032989000000000 ] - [ -0.0002921500000000, -0.0000058400000000, -0.0000346400000000 ] - [ 0.0000313000000000, 0.0006157500000000, -0.0005349700000000 ] - [ 0.0007883100000000, 0.0007175600000000, -0.0001576100000000 ] - [ 0.0000369300000000, 0.0000463000000000, 0.0000981300000000 ] - [ 0.0007832100000000, 0.0001367900000000, -0.0003126000000000 ] - [ 0.0005413800000000, -0.0005179800000000, -0.0003390400000000 ] - [ 0.0002058800000000, -0.0009862600000000, -0.0004244100000000 ] - [ -0.0001203500000000, -0.0014193800000000, 0.0009531400000000 ] - [ -0.0002651500000000, -0.0012727200000000, 0.0003628300000000 ] - [ 0.0001589300000000, 0.0028954100000000, 0.0035813000000000 ] - [ -0.0003187400000000, 0.0005830200000000, 0.0004842700000000 ] - [ 0.0006654000000000, -0.0004482300000000, 0.0005483800000000 ] - [ 0.0000305200000000, -0.0009102800000000, -0.0003144800000000 ] - [ -0.0002625200000000, -0.0001331900000000, -0.0000017700000000 ] - [ -0.0002071700000000, -0.0003942100000000, 0.0000196000000000 ] - [ -0.0002778700000000, 0.0002161900000000, -0.0000263600000000 ] - [ -0.0001761700000000, 0.0003042200000000, 0.0000504400000000 ] - [ 0.0004098700000000, 0.0014488400000000, -0.0005808200000000 ] - [ 0.0003143000000000, 0.0005959700000000, -0.0004795100000000 ] - [ 0.0004342100000000, 0.0008342500000000, 0.0001637300000000 ] - [ 0.0002959600000000, 0.0000021200000000, 0.0000466100000000 ] - [ 0.0006301200000000, -0.0010589300000000, -0.0009608300000000 ] - [ 0.0000515000000000, -0.0015124600000000, -0.0001165200000000 ] - [ -0.0002772000000000, -0.0007061300000000, 0.0004307400000000 ] - [ -0.0002285100000000, -0.0009753100000000, 0.0004293200000000 ] - [ -0.0002728300000000, 0.0008192100000000, 0.0004857200000000 ] - [ -0.0002441000000000, 0.0008896100000000, 0.0003670500000000 ] - [ 0.0005348500000000, 0.0004099000000000, -0.0003628100000000 ] - [ 0.0006150700000000, -0.0002171000000000, -0.0002597800000000 ] - [ -0.0000659900000000, 0.0004716100000000, -0.0001527300000000 ] - [ -0.0002886400000000, -0.0002743500000000, -0.0002223900000000 ] - [ 0.0004954800000000, 0.0008862500000000, 0.0001094500000000 ] - [ -0.0000964900000000, -0.0003652100000000, 0.0001001500000000 ] - [ 0.0001389200000000, 0.0001807700000000, -0.0000850500000000 ] - [ 0.0000957500000000, -0.0003482800000000, -0.0000986900000000 ] - [ 0.0003196700000000, 0.0008932400000000, 0.0002727000000000 ] - [ 0.0003912000000000, -0.0004193500000000, 0.0002562500000000 ] - [ -0.0000546900000000, 0.0002338200000000, -0.0000016500000000 ] - [ 0.0001580700000000, -0.0003093200000000, -0.0000012700000000 ] - [ 0.0001682600000000, 0.0002063700000000, -0.0000040200000000 ] - [ -0.0001230900000000, -0.0002527500000000, -0.0000009900000000 ] - [ -0.0005531400000000, 0.0006384500000000, 0.0001123700000000 ] - [ -0.0006533900000000, -0.0003100800000000, 0.0002654100000000 ] - [ 0.0005342100000000, 0.0004072600000000, -0.0003504800000000 ] - [ 0.0005811400000000, -0.0003264800000000, -0.0002445500000000 ] - [ -0.0002486800000000, 0.0006142000000000, -0.0001114500000000 ] - [ -0.0002882400000000, -0.0004123500000000, -0.0001973000000000 ] - [ 0.0002279200000000, 0.0001793500000000, 0.0001322800000000 ] - [ -0.0002317600000000, -0.0003065500000000, 0.0001117900000000 ] - [ -0.0001295700000000, 0.0002256600000000, -0.0001040100000000 ] - [ 0.0001949900000000, -0.0002852200000000, -0.0000969500000000 ] - [ 0.0004559900000000, 0.0002107200000000, 0.0004425800000000 ] - [ 0.0003276300000000, -0.0002698200000000, 0.0001959700000000 ] - [ 0.0007318500000000, 0.0019111900000000, 0.0000114200000000 ] - [ 0.0000911800000000, -0.0006409700000000, 0.0000058000000000 ] - [ 0.0008388300000000, -0.0001616700000000, 0.0000277700000000 ] - [ -0.0000394600000000, -0.0004841000000000, 0.0000042000000000 ] - [ -0.0006462000000000, 0.0002025600000000, 0.0002569100000000 ] - [ -0.0006703200000000, -0.0002250600000000, 0.0002145100000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002258700000000, -0.0007450300000000, -0.0007289600000000 ] - [ -0.0003851500000000, -0.0004219200000000, 0.0008855900000000 ] - [ 0.0008810800000000, 0.0002836500000000, 0.0012061800000000 ] - [ 0.0000648800000000, -0.0002625500000000, -0.0000447700000000 ] - [ 0.0024135600000000, 0.0114555400000000, -0.0000788300000000 ] - [ -0.0003091300000000, 0.0000098000000000, 0.0001880700000000 ] - [ -0.0002432500000000, -0.0011454900000000, -0.0040938100000000 ] - [ -0.0000140800000000, -0.0004485300000000, 0.0005161900000000 ] - [ -0.0005892500000000, -0.0019387300000000, 0.0001532000000000 ] - [ -0.0000128400000000, -0.0026216700000000, 0.0002154300000000 ] - [ 0.0001827400000000, 0.0005033600000000, 0.0001111700000000 ] - [ 0.0006644700000000, 0.0006031800000000, -0.0002177800000000 ] - [ -0.0006335800000000, -0.0002482700000000, -0.0001949100000000 ] - [ 0.0010791500000000, -0.0002538100000000, -0.0001960200000000 ] - [ 0.0002014600000000, 0.0016004700000000, -0.0004180000000000 ] - [ -0.0003766000000000, -0.0000260600000000, 0.0001186000000000 ] - [ 0.0008225400000000, 0.0002992800000000, -0.0018431300000000 ] - [ 0.0000903800000000, -0.0002585300000000, -0.0005575500000000 ] - [ -0.0002768400000000, -0.0014431400000000, 0.0048973200000000 ] - [ -0.0000338400000000, -0.0004585700000000, 0.0001060100000000 ] - [ 0.0001383400000000, 0.0009000300000000, -0.0002091400000000 ] - [ 0.0003182200000000, -0.0007973100000000, -0.0001926900000000 ] - [ 0.0004431000000000, -0.0002855400000000, -0.0000915900000000 ] - [ 0.0003543300000000, -0.0007005500000000, 0.0000471600000000 ] - [ -0.0002903700000000, -0.0002619500000000, 0.0000796000000000 ] - [ -0.0003936600000000, -0.0006889200000000, -0.0000665800000000 ] - [ 0.0004796600000000, 0.0003484500000000, -0.0004101700000000 ] - [ 0.0000519700000000, -0.0004466500000000, -0.0001350400000000 ] - [ -0.0002284100000000, 0.0004708200000000, 0.0002076600000000 ] - [ -0.0003076100000000, 0.0004709300000000, 0.0001801600000000 ] - [ -0.0000771900000000, 0.0001246600000000, 0.0006490700000000 ] - [ -0.0000178500000000, -0.0001313500000000, 0.0005714500000000 ] - [ -0.0002232100000000, -0.0001632100000000, 0.0001939700000000 ] - [ -0.0003155800000000, -0.0008181900000000, 0.0001933700000000 ] - [ 0.0009876400000000, 0.0015937300000000, 0.0004422700000000 ] - [ 0.0003961800000000, -0.0000149900000000, -0.0001040200000000 ] - [ 0.0000636900000000, 0.0029144600000000, -0.0001551500000000 ] - [ 0.0003393100000000, 0.0000514200000000, -0.0001741500000000 ] - [ -0.0005454800000000, 0.0004565100000000, -0.0000983600000000 ] - [ -0.0001143900000000, 0.0005081400000000, 0.0001389500000000 ] - [ 0.0005808900000000, 0.0003621600000000, -0.0000706300000000 ] - [ 0.0000340900000000, -0.0004508400000000, -0.0004923400000000 ] - [ -0.0001389100000000, 0.0001286400000000, -0.0000066800000000 ] - [ -0.0000314200000000, -0.0001214600000000, 0.0000463800000000 ] - [ 0.0015201300000000, -0.0018619900000000, -0.0001579800000000 ] - [ -0.0014315700000000, -0.0022304300000000, -0.0001868000000000 ] - [ 0.0005737200000000, -0.0008129100000000, 0.0007228600000000 ] - [ 0.0003809100000000, -0.0005186100000000, -0.0007828400000000 ] - [ 0.0000202200000000, -0.0005542900000000, 0.0001295300000000 ] - [ 0.0003297200000000, -0.0000851100000000, 0.0000477500000000 ] - [ -0.0004465100000000, 0.0003655700000000, 0.0004957800000000 ] - [ -0.0002478100000000, 0.0001710000000000, -0.0001608000000000 ] - [ -0.0006908200000000, -0.0020285200000000, 0.0031985400000000 ] - [ -0.0002389700000000, 0.0004881000000000, 0.0000106400000000 ] - [ 0.0004869100000000, 0.0010441900000000, -0.0003509400000000 ] - [ -0.0002715300000000, 0.0009451400000000, -0.0007303200000000 ] - [ 0.0004921900000000, 0.0004337000000000, -0.0000736600000000 ] - [ -0.0002549200000000, 0.0003446300000000, 0.0003397300000000 ] - [ -0.0000239100000000, -0.0011449100000000, -0.0005473100000000 ] - [ 0.0003150600000000, -0.0006755700000000, -0.0004608500000000 ] - [ -0.0004033200000000, -0.0002324100000000, -0.0000601100000000 ] - [ -0.0002544300000000, -0.0003847700000000, 0.0005240900000000 ] - [ -0.0007043700000000, -0.0012177200000000, -0.0026308200000000 ] - [ -0.0002016600000000, 0.0010793900000000, 0.0004010400000000 ] - [ -0.0001329100000000, -0.0000340500000000, -0.0005200300000000 ] - [ 0.0005018600000000, 0.0004329400000000, 0.0003401900000000 ] - [ -0.0002695300000000, -0.0003478800000000, -0.0000223100000000 ] - [ -0.0003244100000000, -0.0000866800000000, -0.0000434300000000 ] - [ -0.0002532700000000, 0.0002656300000000, 0.0000027000000000 ] - [ -0.0003569400000000, 0.0001755700000000, -0.0000756900000000 ] - [ 0.0001051700000000, 0.0002143200000000, -0.0003071500000000 ] - [ 0.0002059100000000, 0.0010667800000000, -0.0004062000000000 ] - [ 0.0000917500000000, -0.0003517700000000, -0.0001399900000000 ] - [ 0.0002354900000000, 0.0004802900000000, -0.0000236300000000 ] - [ -0.0001078600000000, -0.0006029300000000, 0.0000682900000000 ] - [ 0.0004697500000000, -0.0001452000000000, -0.0007721100000000 ] - [ -0.0002429500000000, -0.0009564900000000, 0.0004557000000000 ] - [ -0.0002919200000000, -0.0006859600000000, 0.0004565700000000 ] - [ -0.0002472300000000, 0.0008441200000000, 0.0004009000000000 ] - [ -0.0002763100000000, 0.0007718200000000, 0.0005197800000000 ] - [ 0.0008092000000000, -0.0004135000000000, -0.0001216900000000 ] - [ 0.0007283100000000, 0.0002175100000000, -0.0002250400000000 ] - [ -0.0007121400000000, -0.0004664300000000, -0.0004607700000000 ] - [ -0.0004986700000000, 0.0002751000000000, -0.0004034200000000 ] - [ -0.0004670100000000, -0.0009118700000000, 0.0001105500000000 ] - [ 0.0001099900000000, 0.0003661100000000, 0.0001201600000000 ] - [ -0.0001235000000000, -0.0001631000000000, -0.0001334300000000 ] - [ -0.0001082500000000, 0.0003490200000000, -0.0001216800000000 ] - [ 0.0004660800000000, -0.0009078500000000, 0.0003578000000000 ] - [ 0.0003956200000000, 0.0004210300000000, 0.0003689300000000 ] - [ 0.0000535400000000, -0.0002335800000000, 0.0000019400000000 ] - [ -0.0001596000000000, 0.0003100100000000, 0.0000012500000000 ] - [ -0.0001700100000000, -0.0002075600000000, 0.0000042800000000 ] - [ 0.0001220200000000, 0.0002527300000000, 0.0000010200000000 ] - [ -0.0007895800000000, -0.0006232200000000, 0.0003688300000000 ] - [ -0.0006900900000000, 0.0003106100000000, 0.0002191400000000 ] - [ 0.0008049400000000, -0.0003961900000000, -0.0001408500000000 ] - [ 0.0007626800000000, 0.0003272300000000, -0.0002402400000000 ] - [ -0.0005419600000000, -0.0006253100000000, -0.0005195900000000 ] - [ -0.0004984500000000, 0.0004131500000000, -0.0004284600000000 ] - [ -0.0002154200000000, -0.0001784300000000, 0.0000868000000000 ] - [ 0.0002462100000000, 0.0003074000000000, 0.0001079200000000 ] - [ 0.0001179700000000, -0.0002276100000000, -0.0001167100000000 ] - [ -0.0002055900000000, 0.0002852900000000, -0.0001232900000000 ] - [ 0.0003305800000000, -0.0002104000000000, 0.0001818300000000 ] - [ 0.0004592200000000, 0.0002707900000000, 0.0004297800000000 ] - [ -0.0008007300000000, -0.0019820000000000, -0.0000126800000000 ] - [ -0.0000928400000000, 0.0006427700000000, -0.0000060700000000 ] - [ -0.0008606200000000, 0.0001944700000000, -0.0000277100000000 ] - [ 0.0000396400000000, 0.0004856000000000, -0.0000044500000000 ] - [ -0.0006975400000000, -0.0002035900000000, 0.0002272100000000 ] - [ -0.0006728300000000, 0.0002248400000000, 0.0002700500000000 ]- atom: 5 displacement: [ -0.0043455029786619, 0.0000000000000000, 0.0090064756626797 ] forces: - [ -0.0006456600000000, -0.0002435500000000, 0.0003897200000000 ] - [ -0.0003379800000000, -0.0005897600000000, 0.0002537500000000 ] - [ -0.0001491400000000, -0.0000860300000000, -0.0007933000000000 ] - [ 0.0001519200000000, -0.0000528600000000, -0.0000749100000000 ] - [ 0.0045830700000000, 0.0018781900000000, -0.1325243000000000 ] - [ -0.0001779800000000, 0.0004864800000000, 0.0001269700000000 ] - [ 0.0025795600000000, 0.0048998700000000, 0.0017435100000000 ] - [ -0.0000025200000000, -0.0000995900000000, 0.0005223300000000 ] - [ 0.0003947600000000, -0.0003942700000000, -0.0006444300000000 ] - [ 0.0006811200000000, -0.0005915200000000, -0.0000160600000000 ] - [ 0.0002911100000000, 0.0007761000000000, 0.0003457100000000 ] - [ 0.0002705900000000, 0.0001916900000000, 0.0002605600000000 ] - [ -0.0000712200000000, 0.0001470500000000, -0.0001128100000000 ] - [ -0.0000693200000000, 0.0008911100000000, -0.0001120900000000 ] - [ -0.0054612000000000, 0.0004491100000000, 0.0049418600000000 ] - [ -0.0003832600000000, 0.0004045000000000, 0.0000222400000000 ] - [ -0.0000557100000000, 0.0000089900000000, 0.0001838000000000 ] - [ 0.0001823100000000, -0.0000070600000000, -0.0004666500000000 ] - [ -0.0023194900000000, -0.0057711900000000, 0.0025459400000000 ] - [ -0.0001512200000000, 0.0000511200000000, 0.0001037300000000 ] - [ -0.0002815500000000, -0.0005440500000000, -0.0001425700000000 ] - [ 0.0003094500000000, -0.0004789400000000, -0.0001631600000000 ] - [ 0.0002822900000000, -0.0006249100000000, 0.0005239600000000 ] - [ 0.0003692800000000, -0.0003850700000000, 0.0000382400000000 ] - [ -0.0004019800000000, -0.0004179100000000, -0.0000060200000000 ] - [ -0.0003937600000000, -0.0004131200000000, -0.0000104700000000 ] - [ -0.0006333100000000, 0.0003586500000000, 0.0004899800000000 ] - [ 0.0000401400000000, -0.0000996000000000, -0.0000418000000000 ] - [ -0.0004276000000000, 0.0004943500000000, 0.0003025600000000 ] - [ -0.0004216200000000, 0.0005037000000000, 0.0003054900000000 ] - [ 0.0001876200000000, -0.0000507900000000, 0.0009379500000000 ] - [ -0.0001694000000000, -0.0000365000000000, 0.0005487400000000 ] - [ -0.0004315800000000, -0.0005183000000000, 0.0002923000000000 ] - [ -0.0004033800000000, -0.0004791000000000, 0.0002130500000000 ] - [ 0.0054443700000000, 0.0006850500000000, 0.0017821600000000 ] - [ 0.0004252800000000, 0.0003755100000000, -0.0000813400000000 ] - [ -0.0005835600000000, 0.0006203500000000, -0.0009470300000000 ] - [ 0.0002698400000000, 0.0004858000000000, -0.0001998000000000 ] - [ -0.0004214000000000, 0.0004151000000000, -0.0000257700000000 ] - [ -0.0004718800000000, 0.0004204900000000, -0.0001081900000000 ] - [ 0.0002646400000000, -0.0002817500000000, -0.0007001200000000 ] - [ 0.0000583200000000, -0.0001154300000000, -0.0005494500000000 ] - [ -0.0000119300000000, -0.0000037200000000, 0.0000034300000000 ] - [ -0.0000723200000000, 0.0000499000000000, -0.0000018400000000 ] - [ -0.0002162600000000, 0.0000162100000000, -0.0003014800000000 ] - [ -0.0004826700000000, -0.0012438100000000, -0.0002060400000000 ] - [ 0.0008480100000000, -0.0007061500000000, -0.0003145000000000 ] - [ 0.0005692600000000, -0.0002418800000000, -0.0005445100000000 ] - [ 0.0004172700000000, -0.0002053700000000, -0.0001420400000000 ] - [ 0.0002528700000000, -0.0002582300000000, -0.0000122400000000 ] - [ -0.0004563200000000, -0.0008432800000000, 0.0000150100000000 ] - [ -0.0003777800000000, -0.0001593600000000, -0.0000550100000000 ] - [ 0.0053668100000000, -0.0022109600000000, 0.0628132600000000 ] - [ -0.0003092700000000, 0.0002584500000000, -0.0000118700000000 ] - [ 0.0003582300000000, 0.0009424900000000, -0.0004248600000000 ] - [ 0.0005302800000000, 0.0007463800000000, -0.0002842000000000 ] - [ 0.0003496900000000, 0.0002583900000000, -0.0000967800000000 ] - [ 0.0004469800000000, 0.0002202900000000, -0.0001874200000000 ] - [ 0.0004635000000000, -0.0008141800000000, -0.0003887900000000 ] - [ 0.0002657600000000, -0.0008171400000000, -0.0004313400000000 ] - [ -0.0003313800000000, -0.0001521500000000, 0.0007196100000000 ] - [ -0.0003508200000000, -0.0007746200000000, 0.0005702800000000 ] - [ -0.0089769000000000, 0.0030954700000000, 0.0643383200000000 ] - [ -0.0002763000000000, 0.0008268400000000, 0.0004619100000000 ] - [ 0.0002965800000000, -0.0002793900000000, 0.0003334500000000 ] - [ 0.0003368700000000, 0.0000423900000000, 0.0002265900000000 ] - [ -0.0002600600000000, -0.0001880000000000, -0.0000745600000000 ] - [ -0.0002472200000000, -0.0002261500000000, -0.0000221500000000 ] - [ -0.0002161300000000, 0.0002331500000000, -0.0000357800000000 ] - [ -0.0003540600000000, 0.0001703900000000, -0.0001388000000000 ] - [ 0.0012707300000000, 0.0005433500000000, -0.0006123000000000 ] - [ 0.0002601300000000, 0.0008485000000000, -0.0004334200000000 ] - [ -0.0000896000000000, 0.0003492500000000, 0.0001436200000000 ] - [ 0.0002779900000000, 0.0002535900000000, 0.0000358900000000 ] - [ 0.0005074700000000, -0.0009807900000000, -0.0006520300000000 ] - [ 0.0003280000000000, -0.0005618000000000, -0.0005498800000000 ] - [ -0.0002474300000000, -0.0007920400000000, 0.0003344500000000 ] - [ -0.0002394800000000, -0.0008471700000000, 0.0004275100000000 ] - [ -0.0002738300000000, 0.0007319900000000, 0.0003031300000000 ] - [ -0.0002779000000000, 0.0008760000000000, 0.0003333500000000 ] - [ 0.0005606200000000, 0.0002056500000000, -0.0004376700000000 ] - [ 0.0006466300000000, -0.0000240600000000, -0.0002559700000000 ] - [ -0.0010320800000000, -0.0003602000000000, -0.0013746400000000 ] - [ -0.0004253900000000, -0.0000259000000000, -0.0003925200000000 ] - [ -0.0002339000000000, 0.0002851600000000, -0.0001891400000000 ] - [ -0.0000073900000000, 0.0000549900000000, 0.0001412500000000 ] - [ -0.0001874400000000, 0.0003242200000000, 0.0009440200000000 ] - [ -0.0000834300000000, -0.0000611100000000, -0.0000729600000000 ] - [ 0.0003731400000000, 0.0004312500000000, -0.0002440000000000 ] - [ 0.0003967300000000, -0.0000708200000000, 0.0001974900000000 ] - [ 0.0000541300000000, 0.0000507600000000, -0.0000477800000000 ] - [ 0.0000552400000000, -0.0001100600000000, -0.0000376900000000 ] - [ 0.0000809800000000, 0.0000041300000000, -0.0000386400000000 ] - [ 0.0000277200000000, 0.0000404500000000, -0.0000330100000000 ] - [ 0.0003518500000000, -0.0002714300000000, -0.0013507500000000 ] - [ -0.0006716200000000, 0.0000332300000000, 0.0001966000000000 ] - [ 0.0003452300000000, 0.0009972300000000, -0.0012316400000000 ] - [ 0.0006936800000000, -0.0000124200000000, -0.0002768600000000 ] - [ -0.0009030300000000, -0.0009636400000000, -0.0011152900000000 ] - [ -0.0004163000000000, 0.0000767800000000, -0.0003629600000000 ] - [ 0.0001138000000000, -0.0000097800000000, 0.0002810200000000 ] - [ 0.0001142900000000, 0.0000681700000000, 0.0001055800000000 ] - [ 0.0001325900000000, 0.0000186000000000, -0.0001280500000000 ] - [ 0.0000695200000000, -0.0000502000000000, -0.0001441700000000 ] - [ 0.0003761200000000, 0.0000423100000000, 0.0003551500000000 ] - [ 0.0004857700000000, -0.0000526200000000, 0.0004890600000000 ] - [ -0.0006547200000000, -0.0004791300000000, -0.0004242600000000 ] - [ -0.0000271000000000, -0.0000407700000000, 0.0000876000000000 ] - [ 0.0001273700000000, -0.0006135000000000, 0.0004039000000000 ] - [ -0.0000250000000000, 0.0000862400000000, 0.0000226500000000 ] - [ -0.0006743500000000, -0.0000175600000000, 0.0003231200000000 ] - [ -0.0006623800000000, 0.0000253100000000, 0.0003182800000000 ]- atom: 5 displacement: [ 0.0043455029786619, 0.0000000000000000, -0.0090064756626797 ] forces: - [ -0.0001254800000000, -0.0005951400000000, -0.0003669600000000 ] - [ -0.0004337100000000, -0.0002444300000000, -0.0002294400000000 ] - [ 0.0003237500000000, 0.0000862100000000, 0.0007076700000000 ] - [ 0.0000220200000000, 0.0000529000000000, -0.0000136600000000 ] - [ -0.0056224000000000, -0.0009603600000000, 0.1332505600000000 ] - [ -0.0004076600000000, 0.0005095300000000, 0.0002395000000000 ] - [ -0.0028672900000000, -0.0048849400000000, -0.0007101500000000 ] - [ -0.0002921600000000, 0.0000991700000000, 0.0004876300000000 ] - [ -0.0009793400000000, -0.0006004600000000, 0.0010110100000000 ] - [ -0.0012661200000000, -0.0004073200000000, 0.0003828300000000 ] - [ 0.0004813100000000, 0.0000595000000000, -0.0003656400000000 ] - [ 0.0005018900000000, 0.0006467800000000, -0.0002805600000000 ] - [ 0.0006589800000000, 0.0008506700000000, -0.0002530000000000 ] - [ 0.0006573200000000, 0.0001036300000000, -0.0002540000000000 ] - [ 0.0046552600000000, 0.0003917800000000, -0.0048592300000000 ] - [ -0.0003887300000000, 0.0004321900000000, -0.0000016200000000 ] - [ 0.0003507500000000, -0.0000083500000000, -0.0011975500000000 ] - [ 0.0001128100000000, 0.0000066600000000, -0.0005433500000000 ] - [ 0.0021429100000000, 0.0057983000000000, -0.0025002600000000 ] - [ -0.0000222800000000, -0.0000517700000000, -0.0000145700000000 ] - [ 0.0008707700000000, -0.0004518700000000, -0.0002237700000000 ] - [ 0.0002767000000000, -0.0005177500000000, -0.0002026000000000 ] - [ 0.0004898100000000, -0.0002115100000000, -0.0005455200000000 ] - [ 0.0004027600000000, -0.0004521400000000, -0.0000576500000000 ] - [ -0.0003693500000000, -0.0004189100000000, 0.0000256300000000 ] - [ -0.0003781600000000, -0.0004241200000000, 0.0000296800000000 ] - [ 0.0008061900000000, -0.0003585000000000, -0.0005761700000000 ] - [ 0.0001337600000000, 0.0000998900000000, -0.0000476000000000 ] - [ -0.0001580100000000, 0.0005020900000000, 0.0000636900000000 ] - [ -0.0001640900000000, 0.0004927700000000, 0.0000608000000000 ] - [ -0.0004814700000000, 0.0000507900000000, 0.0000732400000000 ] - [ -0.0001258500000000, 0.0000369000000000, 0.0004618000000000 ] - [ -0.0001538800000000, -0.0004780700000000, 0.0000740100000000 ] - [ -0.0001824900000000, -0.0005175600000000, 0.0001533100000000 ] - [ -0.0046773600000000, 0.0001538100000000, -0.0018103000000000 ] - [ 0.0003466800000000, 0.0004611200000000, 0.0000623500000000 ] - [ 0.0011647600000000, 0.0003774400000000, 0.0005800100000000 ] - [ 0.0003159600000000, 0.0005101700000000, -0.0001658500000000 ] - [ -0.0003503800000000, 0.0004216200000000, 0.0000458300000000 ] - [ -0.0002993900000000, 0.0004168000000000, 0.0001281600000000 ] - [ 0.0000305500000000, 0.0002802300000000, -0.0003095900000000 ] - [ 0.0002366100000000, 0.0001147000000000, -0.0004596700000000 ] - [ -0.0001623100000000, 0.0000039600000000, 0.0000855000000000 ] - [ -0.0001017500000000, -0.0000502700000000, 0.0000910600000000 ] - [ 0.0007992900000000, -0.0010103600000000, -0.0000639400000000 ] - [ 0.0010633500000000, 0.0002427300000000, -0.0001594800000000 ] - [ -0.0000750600000000, -0.0001314100000000, 0.0002939100000000 ] - [ 0.0002030700000000, -0.0005941100000000, 0.0005227400000000 ] - [ 0.0001128500000000, -0.0002758800000000, 0.0001664400000000 ] - [ 0.0002784800000000, -0.0002232100000000, 0.0000362200000000 ] - [ -0.0000761100000000, 0.0003664000000000, -0.0000416500000000 ] - [ -0.0001524700000000, -0.0003221100000000, 0.0000306500000000 ] - [ -0.0054634900000000, 0.0027009500000000, -0.0605305100000000 ] - [ -0.0002219600000000, 0.0002233100000000, -0.0000116700000000 ] - [ 0.0001618200000000, 0.0007191700000000, -0.0004605700000000 ] - [ -0.0000106700000000, 0.0009154600000000, -0.0006018100000000 ] - [ 0.0001809600000000, 0.0002226800000000, 0.0001205600000000 ] - [ 0.0000838600000000, 0.0002612800000000, 0.0002123900000000 ] - [ 0.0000559900000000, -0.0008475300000000, -0.0004968700000000 ] - [ 0.0002550200000000, -0.0008446300000000, -0.0004538200000000 ] - [ -0.0001911700000000, -0.0015045100000000, 0.0001702900000000 ] - [ -0.0001693400000000, -0.0008865100000000, 0.0003159700000000 ] - [ 0.0084948900000000, -0.0014109700000000, -0.0661746400000000 ] - [ -0.0002442700000000, 0.0008353900000000, 0.0004240400000000 ] - [ 0.0002351800000000, -0.0002022200000000, -0.0003081500000000 ] - [ 0.0001951000000000, -0.0005221800000000, -0.0002012700000000 ] - [ -0.0002715400000000, -0.0002933300000000, 0.0000512500000000 ] - [ -0.0002841300000000, -0.0002551900000000, -0.0000011200000000 ] - [ -0.0003147800000000, 0.0002482000000000, 0.0000127600000000 ] - [ -0.0001776800000000, 0.0003102500000000, 0.0001150100000000 ] - [ -0.0007511600000000, 0.0011175400000000, -0.0002749400000000 ] - [ 0.0002603700000000, 0.0008137500000000, -0.0004518500000000 ] - [ 0.0006134200000000, 0.0001324500000000, -0.0001169200000000 ] - [ 0.0002541100000000, 0.0002282100000000, -0.0000129500000000 ] - [ 0.0000139300000000, -0.0006814300000000, -0.0002351700000000 ] - [ 0.0001928100000000, -0.0010987100000000, -0.0003367700000000 ] - [ -0.0002730200000000, -0.0008699900000000, 0.0005518300000000 ] - [ -0.0002808400000000, -0.0008145400000000, 0.0004586800000000 ] - [ -0.0002465200000000, 0.0009303100000000, 0.0005830800000000 ] - [ -0.0002423500000000, 0.0007856100000000, 0.0005532800000000 ] - [ 0.0007835500000000, -0.0002070500000000, -0.0000464300000000 ] - [ 0.0006965600000000, 0.0000241700000000, -0.0002283800000000 ] - [ 0.0002489900000000, 0.0003610600000000, 0.0007533100000000 ] - [ -0.0003614100000000, 0.0000259200000000, -0.0002324500000000 ] - [ 0.0002525400000000, -0.0002916200000000, 0.0004236900000000 ] - [ 0.0000200500000000, -0.0000546100000000, 0.0000793500000000 ] - [ 0.0001846000000000, -0.0003230600000000, -0.0011549600000000 ] - [ 0.0000710200000000, 0.0000613200000000, -0.0001470200000000 ] - [ 0.0004136700000000, -0.0004399800000000, 0.0008681200000000 ] - [ 0.0003899200000000, 0.0000712200000000, 0.0004280600000000 ] - [ -0.0000542900000000, -0.0000507000000000, 0.0000482000000000 ] - [ -0.0000556200000000, 0.0001102600000000, 0.0000380600000000 ] - [ -0.0000812800000000, -0.0000043600000000, 0.0000391100000000 ] - [ -0.0000278300000000, -0.0000403400000000, 0.0000333800000000 ] - [ -0.0016932600000000, 0.0002770400000000, 0.0018328100000000 ] - [ -0.0006717100000000, -0.0000333300000000, 0.0002883800000000 ] - [ 0.0009974900000000, -0.0009935100000000, 0.0007456400000000 ] - [ 0.0006498900000000, 0.0000127000000000, -0.0002075100000000 ] - [ 0.0001163600000000, 0.0009604300000000, 0.0004896700000000 ] - [ -0.0003701200000000, -0.0000766600000000, -0.0002618100000000 ] - [ -0.0001012600000000, 0.0000099700000000, -0.0000603000000000 ] - [ -0.0001012600000000, -0.0000677000000000, 0.0001148600000000 ] - [ -0.0001447100000000, -0.0000189400000000, -0.0000916500000000 ] - [ -0.0000812500000000, 0.0000502300000000, -0.0000756100000000 ] - [ 0.0004105900000000, -0.0000422800000000, 0.0002702100000000 ] - [ 0.0003011000000000, 0.0000529800000000, 0.0001369000000000 ] - [ 0.0006558900000000, 0.0004756300000000, 0.0004008700000000 ] - [ 0.0000267000000000, 0.0000414400000000, -0.0000874100000000 ] - [ -0.0001301000000000, 0.0006119100000000, -0.0004139400000000 ] - [ 0.0000250400000000, -0.0000853800000000, -0.0000224200000000 ] - [ -0.0006689400000000, 0.0000174100000000, 0.0001617900000000 ] - [ -0.0006807100000000, -0.0000251900000000, 0.0001669000000000 ]- atom: 7 displacement: [ 0.0099999944810785, 0.0000000000000000, 0.0000105061125226 ] forces: - [ 0.0027067500000000, -0.0041371500000000, -0.0004003600000000 ] - [ -0.0003193600000000, -0.0002639900000000, 0.0000719300000000 ] - [ -0.0002600900000000, -0.0003521700000000, -0.0001861000000000 ] - [ -0.0002600900000000, 0.0003521700000000, -0.0001861000000000 ] - [ -0.0014673800000000, 0.0005861700000000, 0.0026568600000000 ] - [ -0.0004943400000000, 0.0003646000000000, 0.0002474600000000 ] - [ -0.0148304700000000, 0.0000000000000000, -0.0042059100000000 ] - [ -0.0004581800000000, 0.0000000000000000, 0.0003550000000000 ] - [ -0.0014673800000000, -0.0005861700000000, 0.0026568600000000 ] - [ -0.0004943400000000, -0.0003646000000000, 0.0002474600000000 ] - [ 0.0001869700000000, 0.0034880400000000, 0.0020687000000000 ] - [ 0.0003047600000000, 0.0002610500000000, -0.0000167800000000 ] - [ 0.0008237900000000, 0.0011734400000000, -0.0001520700000000 ] - [ 0.0000726800000000, 0.0004412500000000, -0.0002506000000000 ] - [ 0.0027067500000000, 0.0041371500000000, -0.0004003600000000 ] - [ -0.0003193600000000, 0.0002639900000000, 0.0000719300000000 ] - [ -0.0004917000000000, -0.0004917500000000, -0.0007483300000000 ] - [ -0.0004917000000000, 0.0004917500000000, -0.0007483300000000 ] - [ -0.0011674100000000, 0.0000000000000000, -0.0026094100000000 ] - [ -0.0001353100000000, 0.0000000000000000, 0.0000046400000000 ] - [ 0.0008237900000000, -0.0011734400000000, -0.0001520700000000 ] - [ 0.0000726800000000, -0.0004412500000000, -0.0002506000000000 ] - [ 0.0001869700000000, -0.0034880400000000, 0.0020687000000000 ] - [ 0.0003047600000000, -0.0002610500000000, -0.0000167800000000 ] - [ -0.0000378800000000, -0.0004526300000000, 0.0001914900000000 ] - [ -0.0003391200000000, -0.0002630400000000, 0.0000151000000000 ] - [ 0.0009739700000000, 0.0000000000000000, 0.0002276400000000 ] - [ 0.0001771000000000, 0.0000000000000000, -0.0000098900000000 ] - [ -0.0001476700000000, 0.0004302000000000, 0.0006253300000000 ] - [ -0.0001259500000000, 0.0003679800000000, 0.0002392400000000 ] - [ 0.0001327200000000, -0.0001127700000000, 0.0006777900000000 ] - [ 0.0001327200000000, 0.0001127700000000, 0.0006777900000000 ] - [ -0.0001476700000000, -0.0004302000000000, 0.0006253300000000 ] - [ -0.0001259500000000, -0.0003679800000000, 0.0002392400000000 ] - [ 0.0005341300000000, 0.0007582500000000, 0.0002944000000000 ] - [ 0.0004338400000000, 0.0003476300000000, 0.0000297000000000 ] - [ 0.0008926600000000, 0.0009298200000000, 0.0002359400000000 ] - [ 0.0005992000000000, 0.0003840600000000, -0.0001349900000000 ] - [ -0.0000378800000000, 0.0004526300000000, 0.0001914900000000 ] - [ -0.0003391200000000, 0.0002630400000000, 0.0000151000000000 ] - [ 0.0008217500000000, 0.0000000000000000, 0.0000215500000000 ] - [ 0.0003000300000000, 0.0000000000000000, -0.0004344300000000 ] - [ 0.0001023000000000, -0.0005452100000000, -0.0000183300000000 ] - [ 0.0001023000000000, 0.0005452100000000, -0.0000183300000000 ] - [ 0.0008926600000000, -0.0009298200000000, 0.0002359400000000 ] - [ 0.0005992000000000, -0.0003840600000000, -0.0001349900000000 ] - [ 0.0005341300000000, -0.0007582500000000, 0.0002944000000000 ] - [ 0.0004338400000000, -0.0003476300000000, 0.0000297000000000 ] - [ 0.0004211900000000, 0.0005262100000000, -0.0003771200000000 ] - [ 0.0004703600000000, -0.0002772000000000, 0.0000160700000000 ] - [ 0.0005900700000000, -0.0028929500000000, -0.0023503400000000 ] - [ -0.0001702500000000, -0.0003193700000000, -0.0000032100000000 ] - [ 0.0005900700000000, 0.0028929500000000, -0.0023503400000000 ] - [ -0.0001702500000000, 0.0003193700000000, -0.0000032100000000 ] - [ 0.0003820000000000, 0.0009118800000000, -0.0006157100000000 ] - [ 0.0003119800000000, 0.0009926400000000, -0.0003794600000000 ] - [ 0.0004211900000000, -0.0005262100000000, -0.0003771200000000 ] - [ 0.0004703600000000, 0.0002772000000000, 0.0000160700000000 ] - [ 0.0003820000000000, -0.0009118800000000, -0.0006157100000000 ] - [ 0.0003119800000000, -0.0009926400000000, -0.0003794600000000 ] - [ -0.0000357600000000, -0.0008553000000000, 0.0006086500000000 ] - [ -0.0002146300000000, -0.0008473500000000, 0.0004293800000000 ] - [ -0.0000357600000000, 0.0008553000000000, 0.0006086500000000 ] - [ -0.0002146300000000, 0.0008473500000000, 0.0004293800000000 ] - [ 0.0000174400000000, -0.0001927700000000, -0.0002587800000000 ] - [ 0.0001751900000000, -0.0003327000000000, -0.0000168500000000 ] - [ -0.0004027000000000, -0.0001164300000000, -0.0001037500000000 ] - [ -0.0003677600000000, -0.0002704500000000, -0.0000302200000000 ] - [ -0.0004027000000000, 0.0001164300000000, -0.0001037500000000 ] - [ -0.0003677600000000, 0.0002704500000000, -0.0000302200000000 ] - [ -0.0003851700000000, 0.0006387000000000, -0.0006248800000000 ] - [ 0.0001713400000000, 0.0008836600000000, -0.0004548500000000 ] - [ 0.0000174400000000, 0.0001927700000000, -0.0002587800000000 ] - [ 0.0001751900000000, 0.0003327000000000, -0.0000168500000000 ] - [ -0.0003851700000000, -0.0006387000000000, -0.0006248800000000 ] - [ 0.0001713400000000, -0.0008836600000000, -0.0004548500000000 ] - [ -0.0005913100000000, -0.0000351200000000, -0.0001804800000000 ] - [ -0.0002701200000000, -0.0009544300000000, 0.0004569500000000 ] - [ -0.0005913100000000, 0.0000351200000000, -0.0001804800000000 ] - [ -0.0002701200000000, 0.0009544300000000, 0.0004569500000000 ] - [ 0.0007396000000000, 0.0003864000000000, -0.0000679400000000 ] - [ 0.0007396000000000, -0.0003864000000000, -0.0000679400000000 ] - [ 0.0072355500000000, 0.0000000000000000, 0.0029768400000000 ] - [ -0.0002668400000000, 0.0000000000000000, -0.0001792200000000 ] - [ 0.0009134000000000, -0.0000649500000000, -0.0001518600000000 ] - [ 0.0009134000000000, 0.0000649500000000, -0.0001518600000000 ] - [ 0.0019274700000000, 0.0000000000000000, 0.0020121100000000 ] - [ 0.0002220100000000, 0.0000000000000000, -0.0001419200000000 ] - [ 0.0006790200000000, -0.0002546800000000, 0.0005835400000000 ] - [ 0.0006790200000000, 0.0002546800000000, 0.0005835400000000 ] - [ -0.0001002900000000, 0.0000000000000000, -0.0001972000000000 ] - [ 0.0000291500000000, 0.0000000000000000, 0.0000097900000000 ] - [ -0.0000641900000000, 0.0003189300000000, -0.0000352500000000 ] - [ -0.0000641900000000, -0.0003189300000000, -0.0000352500000000 ] - [ -0.0009334800000000, 0.0000000000000000, 0.0002348900000000 ] - [ -0.0006706900000000, 0.0000000000000000, 0.0002548400000000 ] - [ 0.0004767800000000, 0.0000000000000000, -0.0001809500000000 ] - [ 0.0006215500000000, 0.0000000000000000, -0.0002374900000000 ] - [ -0.0005202700000000, -0.0001040200000000, -0.0004569600000000 ] - [ -0.0005202700000000, 0.0001040200000000, -0.0004569600000000 ] - [ -0.0006334600000000, 0.0000000000000000, -0.0002049600000000 ] - [ -0.0001900800000000, 0.0000000000000000, 0.0000920100000000 ] - [ -0.0005216200000000, 0.0000640500000000, -0.0003741700000000 ] - [ -0.0005216200000000, -0.0000640500000000, -0.0003741700000000 ] - [ -0.0000044500000000, 0.0000000000000000, -0.0000344000000000 ] - [ 0.0003015900000000, 0.0000000000000000, 0.0002040000000000 ] - [ -0.0002448100000000, -0.0003562400000000, -0.0000348800000000 ] - [ -0.0002448100000000, 0.0003562400000000, -0.0000348800000000 ] - [ -0.0003687100000000, 0.0000000000000000, -0.0004937900000000 ] - [ -0.0000451300000000, 0.0000000000000000, -0.0000275500000000 ] - [ -0.0008305400000000, 0.0001955400000000, 0.0002576400000000 ] - [ -0.0008305400000000, -0.0001955400000000, 0.0002576400000000 ]- atom: 7 displacement: [ -0.0099999944810785, 0.0000000000000000, -0.0000105061125226 ] forces: - [ -0.0034762500000000, 0.0033533200000000, 0.0004025400000000 ] - [ -0.0004515900000000, -0.0005713800000000, -0.0000524700000000 ] - [ 0.0004314800000000, 0.0003497800000000, 0.0000964500000000 ] - [ 0.0004314800000000, -0.0003497800000000, 0.0000964500000000 ] - [ 0.0008868600000000, 0.0004034700000000, -0.0022576900000000 ] - [ -0.0000931800000000, 0.0006309900000000, 0.0001195800000000 ] - [ 0.0143915800000000, 0.0000000000000000, 0.0049624700000000 ] - [ 0.0001600800000000, 0.0000000000000000, 0.0006531200000000 ] - [ 0.0008868600000000, -0.0004034700000000, -0.0022576900000000 ] - [ -0.0000931800000000, -0.0006309900000000, 0.0001195800000000 ] - [ 0.0005857800000000, -0.0026409700000000, -0.0020842400000000 ] - [ 0.0004667700000000, 0.0005747300000000, -0.0000027200000000 ] - [ -0.0002353700000000, -0.0001733600000000, -0.0002133500000000 ] - [ 0.0005117200000000, 0.0005546400000000, -0.0001159300000000 ] - [ -0.0034762500000000, -0.0033533200000000, 0.0004025400000000 ] - [ -0.0004515900000000, 0.0005713800000000, -0.0000524700000000 ] - [ 0.0007820700000000, 0.0004891000000000, -0.0002635800000000 ] - [ 0.0007820700000000, -0.0004891000000000, -0.0002635800000000 ] - [ 0.0009775100000000, 0.0000000000000000, 0.0026977200000000 ] - [ -0.0000389700000000, 0.0000000000000000, 0.0000840200000000 ] - [ -0.0002353700000000, 0.0001733600000000, -0.0002133500000000 ] - [ 0.0005117200000000, -0.0005546400000000, -0.0001159300000000 ] - [ 0.0005857800000000, 0.0026409700000000, -0.0020842400000000 ] - [ 0.0004667700000000, -0.0005747300000000, -0.0000027200000000 ] - [ -0.0007323700000000, -0.0003839100000000, -0.0001707000000000 ] - [ -0.0004328200000000, -0.0005728800000000, 0.0000044300000000 ] - [ -0.0008004700000000, 0.0000000000000000, -0.0003180900000000 ] - [ -0.0000025900000000, 0.0000000000000000, -0.0000786800000000 ] - [ -0.0004372800000000, 0.0005666100000000, -0.0002581300000000 ] - [ -0.0004591600000000, 0.0006274500000000, 0.0001269100000000 ] - [ -0.0004270600000000, 0.0001119900000000, 0.0003323700000000 ] - [ -0.0004270600000000, -0.0001119900000000, 0.0003323700000000 ] - [ -0.0004372800000000, -0.0005666100000000, -0.0002581300000000 ] - [ -0.0004591600000000, -0.0006274500000000, 0.0001269100000000 ] - [ 0.0002378900000000, 0.0000770600000000, -0.0003144900000000 ] - [ 0.0003383200000000, 0.0004896200000000, -0.0000474200000000 ] - [ -0.0003069900000000, 0.0000622700000000, -0.0006023300000000 ] - [ -0.0000100700000000, 0.0006106100000000, -0.0002308800000000 ] - [ -0.0007323700000000, 0.0003839100000000, -0.0001707000000000 ] - [ -0.0004328200000000, 0.0005728800000000, 0.0000044300000000 ] - [ -0.0005268800000000, 0.0000000000000000, -0.0010315000000000 ] - [ -0.0000037100000000, 0.0000000000000000, -0.0005748000000000 ] - [ -0.0002756900000000, 0.0005432800000000, 0.0001070000000000 ] - [ -0.0002756900000000, -0.0005432800000000, 0.0001070000000000 ] - [ -0.0003069900000000, -0.0000622700000000, -0.0006023300000000 ] - [ -0.0000100700000000, -0.0006106100000000, -0.0002308800000000 ] - [ 0.0002378900000000, -0.0000770600000000, -0.0003144900000000 ] - [ 0.0003383200000000, -0.0004896200000000, -0.0000474200000000 ] - [ 0.0001110600000000, -0.0010050500000000, 0.0003991800000000 ] - [ 0.0000621800000000, -0.0002048200000000, 0.0000074300000000 ] - [ -0.0011354700000000, 0.0023277500000000, 0.0023069400000000 ] - [ -0.0003603800000000, -0.0001619100000000, -0.0000202300000000 ] - [ -0.0011354700000000, -0.0023277500000000, 0.0023069400000000 ] - [ -0.0003603800000000, 0.0001619100000000, -0.0000202300000000 ] - [ 0.0001396900000000, 0.0007499400000000, -0.0002700500000000 ] - [ 0.0002090100000000, 0.0006703000000000, -0.0005058600000000 ] - [ 0.0001110600000000, 0.0010050500000000, 0.0003991800000000 ] - [ 0.0000621800000000, 0.0002048200000000, 0.0000074300000000 ] - [ 0.0001396900000000, -0.0007499400000000, -0.0002700500000000 ] - [ 0.0002090100000000, -0.0006703000000000, -0.0005058600000000 ] - [ -0.0004813100000000, -0.0008083800000000, 0.0002719100000000 ] - [ -0.0003057000000000, -0.0008144300000000, 0.0004559300000000 ] - [ -0.0004813100000000, 0.0008083800000000, 0.0002719100000000 ] - [ -0.0003057000000000, 0.0008144300000000, 0.0004559300000000 ] - [ 0.0005143300000000, -0.0002896100000000, 0.0002830400000000 ] - [ 0.0003553700000000, -0.0001499800000000, 0.0000395900000000 ] - [ -0.0001288300000000, -0.0003644600000000, 0.0000798500000000 ] - [ -0.0001637800000000, -0.0002114700000000, 0.0000065600000000 ] - [ -0.0001288300000000, 0.0003644600000000, 0.0000798500000000 ] - [ -0.0001637800000000, 0.0002114700000000, 0.0000065600000000 ] - [ 0.0009039800000000, 0.0010284600000000, -0.0002584500000000 ] - [ 0.0003486100000000, 0.0007788800000000, -0.0004306000000000 ] - [ 0.0005143300000000, 0.0002896100000000, 0.0002830400000000 ] - [ 0.0003553700000000, 0.0001499800000000, 0.0000395900000000 ] - [ 0.0009039800000000, -0.0010284600000000, -0.0002584500000000 ] - [ 0.0003486100000000, -0.0007788800000000, -0.0004306000000000 ] - [ 0.0000701600000000, -0.0016232000000000, 0.0010642100000000 ] - [ -0.0002503000000000, -0.0007080600000000, 0.0004287100000000 ] - [ 0.0000701600000000, 0.0016232000000000, 0.0010642100000000 ] - [ -0.0002503000000000, 0.0007080600000000, 0.0004287100000000 ] - [ 0.0006026500000000, -0.0003831600000000, -0.0004180300000000 ] - [ 0.0006026500000000, 0.0003831600000000, -0.0004180300000000 ] - [ -0.0078310400000000, 0.0000000000000000, -0.0033695400000000 ] - [ -0.0005187700000000, 0.0000000000000000, -0.0004447400000000 ] - [ -0.0008971500000000, 0.0000661100000000, 0.0003723800000000 ] - [ -0.0008971500000000, -0.0000661100000000, 0.0003723800000000 ] - [ -0.0019207100000000, 0.0000000000000000, -0.0022374400000000 ] - [ -0.0002325700000000, 0.0000000000000000, -0.0000786500000000 ] - [ 0.0001055000000000, 0.0002507900000000, 0.0000497700000000 ] - [ 0.0001055000000000, -0.0002507900000000, 0.0000497700000000 ] - [ 0.0000994900000000, 0.0000000000000000, 0.0001966300000000 ] - [ -0.0000288200000000, 0.0000000000000000, -0.0000096400000000 ] - [ 0.0000638700000000, -0.0003171100000000, 0.0000349700000000 ] - [ 0.0000638700000000, 0.0003171100000000, 0.0000349700000000 ] - [ -0.0004330100000000, 0.0000000000000000, 0.0002952600000000 ] - [ -0.0006727300000000, 0.0000000000000000, 0.0002302500000000 ] - [ 0.0008667000000000, 0.0000000000000000, -0.0003033200000000 ] - [ 0.0007212500000000, 0.0000000000000000, -0.0002475300000000 ] - [ -0.0002666300000000, 0.0001054700000000, -0.0001685100000000 ] - [ -0.0002666300000000, -0.0001054700000000, -0.0001685100000000 ] - [ 0.0006446800000000, 0.0000000000000000, 0.0004242700000000 ] - [ 0.0002010000000000, 0.0000000000000000, 0.0001279700000000 ] - [ 0.0005085000000000, -0.0000624400000000, 0.0001536700000000 ] - [ 0.0005085000000000, 0.0000624400000000, 0.0001536700000000 ] - [ 0.0007914900000000, 0.0000000000000000, 0.0006590200000000 ] - [ 0.0004841700000000, 0.0000000000000000, 0.0004198500000000 ] - [ 0.0002371700000000, 0.0003512000000000, 0.0000288200000000 ] - [ 0.0002371700000000, -0.0003512000000000, 0.0000288200000000 ] - [ 0.0003632400000000, 0.0000000000000000, 0.0004891800000000 ] - [ 0.0000444500000000, 0.0000000000000000, 0.0000273800000000 ] - [ -0.0005132600000000, -0.0001941800000000, 0.0002268000000000 ] - [ -0.0005132600000000, 0.0001941800000000, 0.0002268000000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0060096300000000, -0.0004161500000000, 0.0026321100000000 ] - [ -0.0002954700000000, 0.0001732500000000, 0.0001436400000000 ] - [ -0.0002503800000000, 0.0001150600000000, -0.0001109500000000 ] - [ 0.0004234100000000, 0.0001166500000000, 0.0000216000000000 ] - [ 0.0005298100000000, 0.0016156200000000, 0.0060006000000000 ] - [ -0.0002397400000000, 0.0009455600000000, 0.0000991300000000 ] - [ 0.0005237700000000, -0.1300089300000000, 0.0008222200000000 ] - [ -0.0001488800000000, 0.0005778100000000, 0.0005040400000000 ] - [ -0.0011299900000000, 0.0006505300000000, -0.0056645100000000 ] - [ -0.0003470700000000, -0.0000501500000000, 0.0002680500000000 ] - [ 0.0006093200000000, -0.0000035800000000, -0.0000829400000000 ] - [ 0.0002815600000000, 0.0007450200000000, -0.0000969400000000 ] - [ 0.0003495600000000, 0.0002005100000000, -0.0001653200000000 ] - [ 0.0001312400000000, 0.0007564600000000, -0.0002539900000000 ] - [ 0.0052117100000000, 0.0003983300000000, -0.0026092300000000 ] - [ -0.0004754200000000, 0.0010098000000000, -0.0001250300000000 ] - [ -0.0003437500000000, -0.0000006500000000, -0.0006904100000000 ] - [ 0.0006367800000000, 0.0000008700000000, -0.0003195200000000 ] - [ -0.0000877900000000, -0.0010370600000000, 0.0000427900000000 ] - [ -0.0000869900000000, 0.0003325800000000, 0.0000443100000000 ] - [ 0.0002356900000000, -0.0007956800000000, -0.0002010900000000 ] - [ 0.0004537300000000, -0.0002400200000000, -0.0001131700000000 ] - [ 0.0001631600000000, -0.0008465800000000, 0.0000675000000000 ] - [ 0.0004900400000000, -0.0000907600000000, 0.0000780600000000 ] - [ -0.0005548200000000, -0.0005286100000000, -0.0001948600000000 ] - [ -0.0003226700000000, -0.0003307700000000, 0.0000956800000000 ] - [ 0.0000869400000000, -0.0010164700000000, -0.0000446600000000 ] - [ 0.0000871900000000, 0.0003190200000000, -0.0000443500000000 ] - [ -0.0002741800000000, 0.0003739200000000, 0.0001360000000000 ] - [ -0.0002635300000000, 0.0006288400000000, 0.0001560300000000 ] - [ -0.0000349200000000, 0.0000180700000000, 0.0005697100000000 ] - [ -0.0002595400000000, 0.0000186300000000, 0.0004402000000000 ] - [ -0.0003113900000000, -0.0006225700000000, 0.0002309100000000 ] - [ -0.0003218200000000, -0.0003663900000000, 0.0002095100000000 ] - [ 0.0007233500000000, 0.0002083400000000, 0.0002967900000000 ] - [ 0.0003536100000000, 0.0006477600000000, -0.0001356900000000 ] - [ 0.0004481400000000, 0.0001332900000000, 0.0002038900000000 ] - [ -0.0000222500000000, 0.0009473700000000, -0.0002079600000000 ] - [ -0.0002157000000000, 0.0003087800000000, 0.0002153300000000 ] - [ -0.0004492800000000, 0.0005055700000000, -0.0000762800000000 ] - [ 0.0001480700000000, -0.0002618200000000, -0.0005044100000000 ] - [ 0.0001479900000000, 0.0002853900000000, -0.0005047100000000 ] - [ -0.0001108500000000, -0.0000518100000000, 0.0000021300000000 ] - [ -0.0000628500000000, -0.0000504500000000, 0.0000863600000000 ] - [ 0.0001379800000000, -0.0008617300000000, -0.0005697400000000 ] - [ 0.0006106600000000, -0.0000475400000000, -0.0001580700000000 ] - [ 0.0000491900000000, -0.0006280200000000, -0.0003164200000000 ] - [ 0.0004184100000000, -0.0001893100000000, 0.0001171700000000 ] - [ 0.0004060200000000, -0.0000877200000000, 0.0000508900000000 ] - [ 0.0000641400000000, -0.0003715500000000, -0.0000627200000000 ] - [ -0.0090435900000000, 0.0653117000000000, -0.0029362100000000 ] - [ -0.0002051400000000, -0.0004866400000000, 0.0000121200000000 ] - [ 0.0079227300000000, 0.0630518800000000, 0.0026627600000000 ] - [ -0.0003255300000000, -0.0000051700000000, -0.0000353400000000 ] - [ 0.0001755800000000, 0.0009373600000000, -0.0004945900000000 ] - [ 0.0003891400000000, 0.0007506900000000, -0.0004172500000000 ] - [ 0.0001260700000000, 0.0003925300000000, -0.0000285900000000 ] - [ 0.0004680500000000, 0.0001100000000000, 0.0000859400000000 ] - [ 0.0003451100000000, -0.0007247600000000, -0.0003915300000000 ] - [ 0.0001316800000000, -0.0009117700000000, -0.0004681600000000 ] - [ -0.0001312200000000, -0.0003810300000000, 0.0009627100000000 ] - [ -0.0002196900000000, -0.0009949400000000, 0.0003924600000000 ] - [ -0.0003878600000000, 0.0012827200000000, -0.0000830000000000 ] - [ -0.0003006000000000, 0.0006668600000000, 0.0004926700000000 ] - [ 0.0003170300000000, -0.0000301400000000, 0.0000477300000000 ] - [ 0.0001810100000000, -0.0005052000000000, -0.0000771500000000 ] - [ -0.0002486200000000, -0.0002012200000000, -0.0000217400000000 ] - [ -0.0002363800000000, -0.0002919900000000, -0.0000048800000000 ] - [ -0.0002831200000000, 0.0002797000000000, -0.0000026200000000 ] - [ -0.0002951400000000, 0.0001897600000000, -0.0000187000000000 ] - [ -0.0003671100000000, 0.0013607900000000, -0.0003104400000000 ] - [ 0.0003424300000000, 0.0005855800000000, -0.0004657100000000 ] - [ 0.0002143100000000, 0.0004517000000000, -0.0000242300000000 ] - [ 0.0003498200000000, -0.0000229500000000, 0.0001000300000000 ] - [ 0.0008812800000000, -0.0003031200000000, -0.0005779900000000 ] - [ 0.0001776500000000, -0.0010768000000000, -0.0004195600000000 ] - [ -0.0002771500000000, -0.0006786900000000, 0.0003630700000000 ] - [ -0.0003039800000000, -0.0008954300000000, 0.0003658100000000 ] - [ -0.0002438200000000, 0.0009814700000000, 0.0005213600000000 ] - [ -0.0002164800000000, 0.0007669700000000, 0.0005197300000000 ] - [ 0.0007591500000000, -0.0001033000000000, -0.0000880200000000 ] - [ 0.0005840300000000, -0.0001059400000000, -0.0003972700000000 ] - [ -0.0004251500000000, -0.0011428400000000, -0.0003513500000000 ] - [ -0.0003928800000000, -0.0002800500000000, -0.0003121500000000 ] - [ 0.0006115900000000, -0.0003966100000000, -0.0000770100000000 ] - [ -0.0005970700000000, -0.0003985800000000, 0.0002966700000000 ] - [ -0.0000035000000000, 0.0004969500000000, -0.0001033600000000 ] - [ -0.0000055600000000, -0.0002794700000000, -0.0001103500000000 ] - [ 0.0002704400000000, -0.0008126000000000, 0.0009863000000000 ] - [ 0.0005161300000000, -0.0008132100000000, -0.0003584500000000 ] - [ -0.0000001700000000, 0.0002774800000000, -0.0000001800000000 ] - [ 0.0000000300000000, -0.0002753900000000, -0.0000000300000000 ] - [ 0.0000791600000000, 0.0000037600000000, 0.0000023200000000 ] - [ -0.0000793900000000, 0.0000025700000000, -0.0000023300000000 ] - [ -0.0006745800000000, 0.0015979200000000, 0.0002476500000000 ] - [ -0.0006717400000000, -0.0003329800000000, 0.0002425700000000 ] - [ 0.0006714600000000, 0.0004237900000000, -0.0002422600000000 ] - [ 0.0006715200000000, -0.0002326000000000, -0.0002424100000000 ] - [ -0.0004682300000000, -0.0000803400000000, -0.0003869000000000 ] - [ -0.0003186200000000, -0.0000810000000000, -0.0002388400000000 ] - [ 0.0000056300000000, 0.0002526100000000, 0.0001098600000000 ] - [ 0.0000057800000000, -0.0002073700000000, 0.0001100500000000 ] - [ -0.0001095200000000, -0.0000248300000000, -0.0001657600000000 ] - [ 0.0000962000000000, -0.0000255900000000, -0.0000547600000000 ] - [ 0.0003927600000000, 0.0001887900000000, 0.0003121000000000 ] - [ 0.0003929900000000, -0.0001853600000000, 0.0003120900000000 ] - [ -0.0008031500000000, -0.0008287900000000, -0.0004796800000000 ] - [ 0.0007983000000000, -0.0008260600000000, 0.0004775500000000 ] - [ -0.0000008500000000, 0.0018295300000000, -0.0000010400000000 ] - [ -0.0000002000000000, -0.0003572200000000, -0.0000001600000000 ] - [ -0.0006570700000000, -0.0000105200000000, 0.0002863600000000 ] - [ -0.0006865100000000, -0.0000113100000000, 0.0001984200000000 ]- atom: 7 displacement: [ -0.0043455029786619, 0.0000000000000000, 0.0090064756626797 ] forces: - [ -0.0011192200000000, 0.0022039500000000, -0.0010786000000000 ] - [ -0.0003751000000000, -0.0003642900000000, 0.0000551600000000 ] - [ 0.0001842900000000, 0.0001208600000000, -0.0000176600000000 ] - [ 0.0001842900000000, -0.0001208600000000, -0.0000176600000000 ] - [ 0.0012801400000000, 0.0046030300000000, 0.0008774600000000 ] - [ -0.0002478400000000, 0.0005452600000000, 0.0001536800000000 ] - [ 0.0020450600000000, 0.0000000000000000, -0.0107088800000000 ] - [ -0.0001494100000000, 0.0000000000000000, 0.0004754200000000 ] - [ 0.0012801400000000, -0.0046030300000000, 0.0008774600000000 ] - [ -0.0002478400000000, -0.0005452600000000, 0.0001536800000000 ] - [ 0.0000752100000000, 0.0017559900000000, 0.0012382200000000 ] - [ 0.0003645900000000, 0.0004051500000000, 0.0000314600000000 ] - [ -0.0011199800000000, -0.0009848800000000, -0.0000793100000000 ] - [ 0.0002833000000000, 0.0004756400000000, -0.0001665700000000 ] - [ -0.0011192200000000, -0.0022039500000000, -0.0010786000000000 ] - [ -0.0003751000000000, 0.0003642900000000, 0.0000551600000000 ] - [ 0.0002025700000000, 0.0000431900000000, -0.0006796600000000 ] - [ 0.0002025700000000, -0.0000431900000000, -0.0006796600000000 ] - [ 0.0009068900000000, 0.0000000000000000, 0.0037962000000000 ] - [ -0.0001076300000000, 0.0000000000000000, 0.0000620500000000 ] - [ -0.0011199800000000, 0.0009848800000000, -0.0000793100000000 ] - [ 0.0002833000000000, -0.0004756400000000, -0.0001665700000000 ] - [ 0.0000752100000000, -0.0017559900000000, 0.0012382200000000 ] - [ 0.0003645900000000, -0.0004051500000000, 0.0000314600000000 ] - [ -0.0005691400000000, -0.0005597700000000, -0.0001409600000000 ] - [ -0.0004003000000000, -0.0004253100000000, 0.0000012200000000 ] - [ -0.0003229800000000, 0.0000000000000000, -0.0003862000000000 ] - [ 0.0000819300000000, 0.0000000000000000, -0.0000425200000000 ] - [ -0.0004575600000000, 0.0004003700000000, 0.0003733500000000 ] - [ -0.0003325000000000, 0.0004940400000000, 0.0002169800000000 ] - [ -0.0001133400000000, -0.0000099100000000, 0.0005875100000000 ] - [ -0.0001133400000000, 0.0000099100000000, 0.0005875100000000 ] - [ -0.0004575600000000, -0.0004003700000000, 0.0003733500000000 ] - [ -0.0003325000000000, -0.0004940400000000, 0.0002169800000000 ] - [ 0.0006613000000000, 0.0003878900000000, 0.0001396800000000 ] - [ 0.0004149000000000, 0.0004057700000000, -0.0000473700000000 ] - [ 0.0004848800000000, 0.0007021500000000, -0.0003417700000000 ] - [ 0.0002976000000000, 0.0005577400000000, -0.0001832000000000 ] - [ -0.0005691400000000, 0.0005597700000000, -0.0001409600000000 ] - [ -0.0004003000000000, 0.0004253100000000, 0.0000012200000000 ] - [ 0.0003293200000000, 0.0000000000000000, -0.0003015100000000 ] - [ 0.0001454000000000, 0.0000000000000000, -0.0005042500000000 ] - [ -0.0000279000000000, -0.0001666500000000, -0.0000467200000000 ] - [ -0.0000279000000000, 0.0001666500000000, -0.0000467200000000 ] - [ 0.0004848800000000, -0.0007021500000000, -0.0003417700000000 ] - [ 0.0002976000000000, -0.0005577400000000, -0.0001832000000000 ] - [ 0.0006613000000000, -0.0003878900000000, 0.0001396800000000 ] - [ 0.0004149000000000, -0.0004057700000000, -0.0000473700000000 ] - [ 0.0006743300000000, -0.0004047300000000, -0.0002136900000000 ] - [ 0.0002402700000000, -0.0002376300000000, 0.0000356900000000 ] - [ -0.0020214500000000, -0.0000636700000000, 0.0025341900000000 ] - [ -0.0002639400000000, -0.0002495200000000, -0.0000110100000000 ] - [ -0.0020214500000000, 0.0000636700000000, 0.0025341900000000 ] - [ -0.0002639400000000, 0.0002495200000000, -0.0000110100000000 ] - [ 0.0005261600000000, 0.0010649400000000, -0.0005259000000000 ] - [ 0.0002689500000000, 0.0008020300000000, -0.0004709800000000 ] - [ 0.0006743300000000, 0.0004047300000000, -0.0002136900000000 ] - [ 0.0002402700000000, 0.0002376300000000, 0.0000356900000000 ] - [ 0.0005261600000000, -0.0010649400000000, -0.0005259000000000 ] - [ 0.0002689500000000, -0.0008020300000000, -0.0004709800000000 ] - [ -0.0006525000000000, -0.0005641300000000, -0.0004383800000000 ] - [ -0.0002723800000000, -0.0008207100000000, 0.0004503300000000 ] - [ -0.0006525000000000, 0.0005641300000000, -0.0004383800000000 ] - [ -0.0002723800000000, 0.0008207100000000, 0.0004503300000000 ] - [ 0.0000999400000000, -0.0002406100000000, -0.0000448000000000 ] - [ 0.0002601600000000, -0.0002143900000000, 0.0000267700000000 ] - [ -0.0002088600000000, -0.0002431300000000, -0.0000395800000000 ] - [ -0.0002686600000000, -0.0002332800000000, -0.0000277700000000 ] - [ -0.0002088600000000, 0.0002431300000000, -0.0000395800000000 ] - [ -0.0002686600000000, 0.0002332800000000, -0.0000277700000000 ] - [ 0.0003967400000000, 0.0009531300000000, -0.0001427500000000 ] - [ 0.0002529300000000, 0.0008238100000000, -0.0004436000000000 ] - [ 0.0000999400000000, 0.0002406100000000, -0.0000448000000000 ] - [ 0.0002601600000000, 0.0002143900000000, 0.0000267700000000 ] - [ 0.0003967400000000, -0.0009531300000000, -0.0001427500000000 ] - [ 0.0002529300000000, -0.0008238100000000, -0.0004436000000000 ] - [ -0.0002224300000000, -0.0006539700000000, 0.0002288900000000 ] - [ -0.0002422900000000, -0.0008598800000000, 0.0004325400000000 ] - [ -0.0002224300000000, 0.0006539700000000, 0.0002288900000000 ] - [ -0.0002422900000000, 0.0008598800000000, 0.0004325400000000 ] - [ 0.0007233300000000, 0.0000342800000000, -0.0002997300000000 ] - [ 0.0007233300000000, -0.0000342800000000, -0.0002997300000000 ] - [ 0.0024363100000000, 0.0000000000000000, 0.0024423000000000 ] - [ -0.0003876900000000, 0.0000000000000000, -0.0002931600000000 ] - [ -0.0003025500000000, 0.0000899800000000, 0.0002698700000000 ] - [ -0.0003025500000000, -0.0000899800000000, 0.0002698700000000 ] - [ -0.0023475400000000, 0.0000000000000000, -0.0004645100000000 ] - [ -0.0000050400000000, 0.0000000000000000, -0.0001019200000000 ] - [ 0.0002110600000000, -0.0002106100000000, 0.0005982500000000 ] - [ 0.0002110600000000, 0.0002106100000000, 0.0005982500000000 ] - [ 0.0002018900000000, 0.0000000000000000, -0.0000832900000000 ] - [ 0.0000142400000000, 0.0000000000000000, -0.0000122600000000 ] - [ 0.0000870700000000, -0.0000210800000000, -0.0000503900000000 ] - [ 0.0000870700000000, 0.0000210800000000, -0.0000503900000000 ] - [ 0.0005834800000000, 0.0000000000000000, 0.0002103700000000 ] - [ -0.0006678800000000, 0.0000000000000000, 0.0002288700000000 ] - [ 0.0006887500000000, 0.0000000000000000, -0.0003765800000000 ] - [ 0.0006690500000000, 0.0000000000000000, -0.0002478100000000 ] - [ -0.0004645100000000, -0.0000977400000000, -0.0004317000000000 ] - [ -0.0004645100000000, 0.0000977400000000, -0.0004317000000000 ] - [ -0.0000354700000000, 0.0000000000000000, 0.0001845200000000 ] - [ 0.0000153800000000, 0.0000000000000000, 0.0001004500000000 ] - [ -0.0000563800000000, 0.0000736100000000, -0.0001669700000000 ] - [ -0.0000563800000000, -0.0000736100000000, -0.0001669700000000 ] - [ 0.0001576200000000, 0.0000000000000000, 0.0003267200000000 ] - [ 0.0004049200000000, 0.0000000000000000, 0.0003292500000000 ] - [ 0.0002304300000000, 0.0001464200000000, 0.0001001900000000 ] - [ 0.0002304300000000, -0.0001464200000000, 0.0001001900000000 ] - [ -0.0002806600000000, 0.0000000000000000, 0.0001068500000000 ] - [ -0.0000177800000000, 0.0000000000000000, 0.0000110900000000 ] - [ -0.0006603900000000, -0.0000648200000000, 0.0003620400000000 ] - [ -0.0006603900000000, 0.0000648200000000, 0.0003620400000000 ]- atom: 7 displacement: [ 0.0043455029786619, 0.0000000000000000, -0.0090064756626797 ] forces: - [ 0.0003794500000000, -0.0030072600000000, 0.0010568400000000 ] - [ -0.0003953800000000, -0.0004710100000000, -0.0000357500000000 ] - [ -0.0000137600000000, -0.0001240900000000, -0.0000710500000000 ] - [ -0.0000137600000000, 0.0001240900000000, -0.0000710500000000 ] - [ -0.0018927300000000, -0.0036287300000000, -0.0004790600000000 ] - [ -0.0003404600000000, 0.0004506800000000, 0.0002139000000000 ] - [ -0.0024195200000000, 0.0000000000000000, 0.0118414800000000 ] - [ -0.0001496500000000, 0.0000000000000000, 0.0005323300000000 ] - [ -0.0018927300000000, 0.0036287300000000, -0.0004790600000000 ] - [ -0.0003404600000000, -0.0004506800000000, 0.0002139000000000 ] - [ 0.0007032800000000, -0.0009244200000000, -0.0012644100000000 ] - [ 0.0004074700000000, 0.0004316200000000, -0.0000523300000000 ] - [ 0.0017228500000000, 0.0019986800000000, -0.0002852000000000 ] - [ 0.0003014800000000, 0.0005200900000000, -0.0002010500000000 ] - [ 0.0003794500000000, 0.0030072600000000, 0.0010568400000000 ] - [ -0.0003953800000000, 0.0004710100000000, -0.0000357500000000 ] - [ 0.0000853300000000, -0.0000487700000000, -0.0003333700000000 ] - [ 0.0000853300000000, 0.0000487700000000, -0.0003333700000000 ] - [ -0.0011192500000000, 0.0000000000000000, -0.0037087500000000 ] - [ -0.0000664000000000, 0.0000000000000000, 0.0000263000000000 ] - [ 0.0017228500000000, -0.0019986800000000, -0.0002852000000000 ] - [ 0.0003014800000000, -0.0005200900000000, -0.0002010500000000 ] - [ 0.0007032800000000, 0.0009244200000000, -0.0012644100000000 ] - [ 0.0004074700000000, -0.0004316200000000, -0.0000523300000000 ] - [ -0.0001996900000000, -0.0002774200000000, 0.0001611600000000 ] - [ -0.0003714500000000, -0.0004107800000000, 0.0000183600000000 ] - [ 0.0004969500000000, 0.0000000000000000, 0.0002898400000000 ] - [ 0.0000928600000000, 0.0000000000000000, -0.0000463400000000 ] - [ -0.0001250500000000, 0.0005972700000000, -0.0000081500000000 ] - [ -0.0002516600000000, 0.0005006300000000, 0.0001479700000000 ] - [ -0.0001810600000000, 0.0000091900000000, 0.0004216400000000 ] - [ -0.0001810600000000, -0.0000091900000000, 0.0004216400000000 ] - [ -0.0001250500000000, -0.0005972700000000, -0.0000081500000000 ] - [ -0.0002516600000000, -0.0005006300000000, 0.0001479700000000 ] - [ 0.0001057000000000, 0.0004495300000000, -0.0001599400000000 ] - [ 0.0003572300000000, 0.0004316500000000, 0.0000297400000000 ] - [ 0.0001045300000000, 0.0002944900000000, -0.0000218900000000 ] - [ 0.0002909300000000, 0.0004370500000000, -0.0001826800000000 ] - [ -0.0001996900000000, 0.0002774200000000, 0.0001611600000000 ] - [ -0.0003714500000000, 0.0004107800000000, 0.0000183600000000 ] - [ -0.0000325800000000, 0.0000000000000000, -0.0007052600000000 ] - [ 0.0001509800000000, 0.0000000000000000, -0.0005049500000000 ] - [ -0.0001460000000000, 0.0001665300000000, 0.0001359600000000 ] - [ -0.0001460000000000, -0.0001665300000000, 0.0001359600000000 ] - [ 0.0001045300000000, -0.0002944900000000, -0.0000218900000000 ] - [ 0.0002909300000000, -0.0004370500000000, -0.0001826800000000 ] - [ 0.0001057000000000, -0.0004495300000000, -0.0001599400000000 ] - [ 0.0003572300000000, -0.0004316500000000, 0.0000297400000000 ] - [ -0.0001463100000000, -0.0000725300000000, 0.0002396200000000 ] - [ 0.0002922800000000, -0.0002447800000000, -0.0000118600000000 ] - [ 0.0014479900000000, -0.0005125500000000, -0.0025350000000000 ] - [ -0.0002664100000000, -0.0002319300000000, -0.0000125700000000 ] - [ 0.0014479900000000, 0.0005125500000000, -0.0025350000000000 ] - [ -0.0002664100000000, 0.0002319300000000, -0.0000125700000000 ] - [ -0.0000074200000000, 0.0005947500000000, -0.0003597900000000 ] - [ 0.0002517100000000, 0.0008611900000000, -0.0004144700000000 ] - [ -0.0001463100000000, 0.0000725300000000, 0.0002396200000000 ] - [ 0.0002922800000000, 0.0002447800000000, -0.0000118600000000 ] - [ -0.0000074200000000, -0.0005947500000000, -0.0003597900000000 ] - [ 0.0002517100000000, -0.0008611900000000, -0.0004144700000000 ] - [ 0.0001456500000000, -0.0011026400000000, 0.0013144100000000 ] - [ -0.0002477600000000, -0.0008410200000000, 0.0004347100000000 ] - [ 0.0001456500000000, 0.0011026400000000, 0.0013144100000000 ] - [ -0.0002477600000000, 0.0008410200000000, 0.0004347100000000 ] - [ 0.0004312300000000, -0.0002407800000000, 0.0000667200000000 ] - [ 0.0002705100000000, -0.0002681700000000, -0.0000042200000000 ] - [ -0.0003237700000000, -0.0002373700000000, 0.0000154400000000 ] - [ -0.0002629800000000, -0.0002486900000000, 0.0000040100000000 ] - [ -0.0003237700000000, 0.0002373700000000, 0.0000154400000000 ] - [ -0.0002629800000000, 0.0002486900000000, 0.0000040100000000 ] - [ 0.0001173800000000, 0.0007135200000000, -0.0007388800000000 ] - [ 0.0002672000000000, 0.0008385300000000, -0.0004421200000000 ] - [ 0.0004312300000000, 0.0002407800000000, 0.0000667200000000 ] - [ 0.0002705100000000, 0.0002681700000000, -0.0000042200000000 ] - [ 0.0001173800000000, -0.0007135200000000, -0.0007388800000000 ] - [ 0.0002672000000000, -0.0008385300000000, -0.0004421200000000 ] - [ -0.0002976200000000, -0.0010095700000000, 0.0006593600000000 ] - [ -0.0002782100000000, -0.0008023500000000, 0.0004536700000000 ] - [ -0.0002976200000000, 0.0010095700000000, 0.0006593600000000 ] - [ -0.0002782100000000, 0.0008023500000000, 0.0004536700000000 ] - [ 0.0006191500000000, -0.0000314900000000, -0.0001836800000000 ] - [ 0.0006191500000000, 0.0000314900000000, -0.0001836800000000 ] - [ -0.0032135100000000, 0.0000000000000000, -0.0030583900000000 ] - [ -0.0003977700000000, 0.0000000000000000, -0.0003306800000000 ] - [ 0.0003190700000000, -0.0000865600000000, -0.0000507700000000 ] - [ 0.0003190700000000, 0.0000865600000000, -0.0000507700000000 ] - [ 0.0024761500000000, 0.0000000000000000, 0.0000911900000000 ] - [ -0.0000050600000000, 0.0000000000000000, -0.0001191700000000 ] - [ 0.0005747700000000, 0.0002051700000000, 0.0000373700000000 ] - [ 0.0005747700000000, -0.0002051700000000, 0.0000373700000000 ] - [ -0.0002057400000000, 0.0000000000000000, 0.0000834100000000 ] - [ -0.0000142400000000, 0.0000000000000000, 0.0000124600000000 ] - [ -0.0000893800000000, 0.0000241400000000, 0.0000502700000000 ] - [ -0.0000893800000000, -0.0000241400000000, 0.0000502700000000 ] - [ -0.0019125000000000, 0.0000000000000000, 0.0002992400000000 ] - [ -0.0006756300000000, 0.0000000000000000, 0.0002563700000000 ] - [ 0.0006559100000000, 0.0000000000000000, -0.0001056900000000 ] - [ 0.0006737900000000, 0.0000000000000000, -0.0002373300000000 ] - [ -0.0003215900000000, 0.0001000000000000, -0.0001925400000000 ] - [ -0.0003215900000000, -0.0001000000000000, -0.0001925400000000 ] - [ 0.0000464900000000, 0.0000000000000000, 0.0000344800000000 ] - [ -0.0000042700000000, 0.0000000000000000, 0.0001194100000000 ] - [ 0.0000432700000000, -0.0000733300000000, -0.0000528700000000 ] - [ 0.0000432700000000, 0.0000733300000000, -0.0000528700000000 ] - [ 0.0006258900000000, 0.0000000000000000, 0.0002960700000000 ] - [ 0.0003808800000000, 0.0000000000000000, 0.0002943700000000 ] - [ -0.0002356100000000, -0.0001506000000000, -0.0001063900000000 ] - [ -0.0002356100000000, 0.0001506000000000, -0.0001063900000000 ] - [ 0.0002776800000000, 0.0000000000000000, -0.0001131700000000 ] - [ 0.0000170100000000, 0.0000000000000000, -0.0000116100000000 ] - [ -0.0006833900000000, 0.0000665200000000, 0.0001211200000000 ] - [ -0.0006833900000000, -0.0000665200000000, 0.0001211200000000 ]- atom: 49 displacement: [ 0.0099999944810785, 0.0000000000000000, 0.0000105061125226 ] forces: - [ -0.0004763400000000, -0.0004197300000000, 0.0000242900000000 ] - [ -0.0004527100000000, -0.0011751400000000, -0.0005321100000000 ] - [ 0.0002558500000000, -0.0002222000000000, 0.0008515800000000 ] - [ 0.0001461100000000, -0.0000668800000000, -0.0000287500000000 ] - [ -0.0007110300000000, 0.0007419300000000, 0.0001486600000000 ] - [ -0.0002654800000000, 0.0004344000000000, 0.0001819900000000 ] - [ 0.0000011900000000, 0.0001387700000000, 0.0010297600000000 ] - [ 0.0000564500000000, -0.0002017800000000, 0.0005741500000000 ] - [ -0.0004625500000000, -0.0002712900000000, 0.0001937700000000 ] - [ -0.0008473700000000, -0.0010154600000000, 0.0001158200000000 ] - [ 0.0004615700000000, 0.0002564900000000, -0.0000362300000000 ] - [ 0.0006195000000000, 0.0007984200000000, 0.0000122700000000 ] - [ 0.0006258200000000, 0.0005141500000000, -0.0001485200000000 ] - [ 0.0008572000000000, 0.0003179200000000, -0.0001230500000000 ] - [ -0.0004247900000000, 0.0011120600000000, -0.0002559400000000 ] - [ -0.0004010300000000, 0.0003043800000000, -0.0000195000000000 ] - [ 0.0010381800000000, 0.0085631200000000, -0.0020138800000000 ] - [ 0.0002433000000000, -0.0000606800000000, -0.0004575200000000 ] - [ -0.0000666800000000, 0.0000893400000000, -0.0002254200000000 ] - [ -0.0000710200000000, -0.0001233700000000, 0.0000933400000000 ] - [ 0.0038220700000000, -0.0000855300000000, 0.0074723800000000 ] - [ 0.0004204500000000, -0.0005246100000000, -0.0001700800000000 ] - [ 0.0637880100000000, -0.0042418300000000, -0.0035466100000000 ] - [ 0.0004164700000000, -0.0004481700000000, -0.0000199800000000 ] - [ 0.0000468000000000, -0.0004978100000000, -0.0000985900000000 ] - [ -0.0003808700000000, -0.0004300700000000, 0.0000207600000000 ] - [ -0.0000181000000000, 0.0001103700000000, -0.0000709400000000 ] - [ 0.0000004500000000, -0.0001631000000000, -0.0000363300000000 ] - [ -0.0005088700000000, 0.0002608200000000, 0.0001585600000000 ] - [ -0.0005689400000000, 0.0008983100000000, 0.0000845800000000 ] - [ -0.0003961400000000, 0.0000514900000000, 0.0002009400000000 ] - [ -0.0002379000000000, -0.0000843900000000, 0.0004555900000000 ] - [ -0.0009787600000000, -0.0006693400000000, -0.0005382800000000 ] - [ -0.0003425500000000, -0.0005281800000000, 0.0001725200000000 ] - [ 0.0002014700000000, 0.0004404400000000, -0.0000860900000000 ] - [ 0.0003374200000000, 0.0003608900000000, -0.0000530400000000 ] - [ 0.0000890200000000, 0.0004947500000000, -0.0002753300000000 ] - [ 0.0001737500000000, 0.0004395900000000, -0.0002199400000000 ] - [ -0.0003435900000000, 0.0003187700000000, -0.0000399500000000 ] - [ -0.0002445000000000, 0.0006115800000000, -0.0000878200000000 ] - [ 0.0000109100000000, -0.0000176100000000, -0.0005071500000000 ] - [ 0.0000454300000000, -0.0000293800000000, -0.0005572200000000 ] - [ -0.0007009200000000, 0.0006299300000000, 0.0000796000000000 ] - [ -0.0001253200000000, -0.0000715700000000, 0.0000350100000000 ] - [ 0.0001584100000000, -0.0005109500000000, -0.0001932300000000 ] - [ 0.0001636600000000, -0.0004079600000000, -0.0003433000000000 ] - [ 0.0002998400000000, -0.0004078400000000, -0.0000572700000000 ] - [ 0.0002267100000000, -0.0003956400000000, -0.0001109200000000 ] - [ -0.0768870700000000, -0.0041056300000000, 0.0030748900000000 ] - [ 0.0002100400000000, -0.0002323900000000, 0.0000247800000000 ] - [ -0.0001472300000000, -0.0003577600000000, -0.0001351400000000 ] - [ -0.0001485800000000, 0.0000789200000000, 0.0000319700000000 ] - [ -0.0002130300000000, 0.0000757700000000, -0.0000394600000000 ] - [ -0.0002875700000000, 0.0002888000000000, -0.0000047700000000 ] - [ 0.0002248200000000, 0.0009058200000000, -0.0004820000000000 ] - [ 0.0001498700000000, 0.0008114400000000, -0.0006147500000000 ] - [ 0.0001686800000000, 0.0003240300000000, -0.0000204100000000 ] - [ -0.0000669700000000, -0.0020173700000000, 0.0005827200000000 ] - [ -0.0016139200000000, -0.0007651600000000, -0.0012831500000000 ] - [ 0.0002234100000000, -0.0008112600000000, -0.0004562500000000 ] - [ -0.0001685000000000, -0.0009136000000000, 0.0005064800000000 ] - [ -0.0001680000000000, -0.0007912800000000, 0.0005486300000000 ] - [ -0.0003674300000000, 0.0008473700000000, 0.0005423400000000 ] - [ -0.0002269800000000, 0.0009015600000000, 0.0004390700000000 ] - [ 0.0003203900000000, -0.0002352800000000, 0.0000109800000000 ] - [ 0.0003203100000000, -0.0002058500000000, 0.0000458800000000 ] - [ -0.0001670900000000, -0.0002440400000000, 0.0002302800000000 ] - [ -0.0002382800000000, -0.0002284500000000, -0.0000128000000000 ] - [ -0.0001778600000000, 0.0003913100000000, 0.0000174900000000 ] - [ -0.0001476800000000, 0.0000963500000000, 0.0001482600000000 ] - [ 0.0003523900000000, 0.0006562100000000, -0.0003856000000000 ] - [ 0.0003057700000000, 0.0008745300000000, -0.0004230700000000 ] - [ 0.0003744800000000, 0.0002032700000000, 0.0000171400000000 ] - [ 0.0003150800000000, 0.0002491900000000, 0.0000298500000000 ] - [ 0.0003683800000000, -0.0008372300000000, -0.0004315600000000 ] - [ 0.0004216600000000, -0.0005639200000000, -0.0001939900000000 ] - [ 0.0009600400000000, -0.0010298800000000, -0.0021634400000000 ] - [ -0.0002455800000000, -0.0008013600000000, 0.0004550300000000 ] - [ -0.0001900600000000, 0.0009387700000000, 0.0004476000000000 ] - [ -0.0001465900000000, 0.0005465000000000, 0.0004604000000000 ] - [ 0.0019069000000000, -0.0020152900000000, -0.0028479600000000 ] - [ 0.0006474000000000, 0.0000604000000000, -0.0002350700000000 ] - [ 0.0002976500000000, 0.0016406100000000, -0.0022530400000000 ] - [ -0.0005007600000000, -0.0000497500000000, -0.0004269400000000 ] - [ 0.0025531700000000, 0.0022070800000000, -0.0032385800000000 ] - [ -0.0001086800000000, 0.0000100600000000, 0.0001025200000000 ] - [ 0.0014518300000000, -0.0017103200000000, -0.0009215500000000 ] - [ -0.0001522400000000, 0.0000949800000000, -0.0000907400000000 ] - [ 0.0026343800000000, 0.0012946000000000, 0.0040334700000000 ] - [ 0.0003659500000000, 0.0000063900000000, 0.0002417600000000 ] - [ 0.0010693500000000, 0.0018134600000000, 0.0009372600000000 ] - [ -0.0000689300000000, -0.0000634600000000, -0.0000259200000000 ] - [ 0.0009547600000000, -0.0019886400000000, 0.0014477700000000 ] - [ -0.0000059100000000, 0.0000735900000000, -0.0000052900000000 ] - [ -0.0005903700000000, -0.0004393000000000, 0.0005681800000000 ] - [ -0.0006161400000000, 0.0001696700000000, 0.0002097000000000 ] - [ 0.0007241300000000, -0.0000368000000000, -0.0002103200000000 ] - [ 0.0007479600000000, 0.0000533500000000, -0.0002330600000000 ] - [ -0.0002279700000000, -0.0000454400000000, -0.0001315000000000 ] - [ -0.0003264100000000, 0.0000209400000000, -0.0002210000000000 ] - [ 0.0002458700000000, 0.0000785200000000, 0.0002652600000000 ] - [ 0.0002185200000000, -0.0000092600000000, 0.0002032400000000 ] - [ 0.0002808100000000, -0.0001220600000000, 0.0001515500000000 ] - [ 0.0001001300000000, 0.0000735400000000, -0.0001118900000000 ] - [ 0.0003315000000000, -0.0000332900000000, 0.0001500800000000 ] - [ 0.0004283500000000, -0.0000391100000000, 0.0003505200000000 ] - [ 0.0001220100000000, -0.0000484700000000, 0.0000588600000000 ] - [ 0.0000599800000000, 0.0000071500000000, -0.0000028800000000 ] - [ 0.0001021700000000, -0.0000714700000000, 0.0000238400000000 ] - [ 0.0000812000000000, 0.0001296500000000, 0.0000254100000000 ] - [ -0.0006545100000000, 0.0000299500000000, -0.0000673500000000 ] - [ -0.0006595900000000, 0.0000419900000000, 0.0002336600000000 ]- atom: 49 displacement: [ -0.0099999944810785, 0.0000000000000000, -0.0000105061125226 ] forces: - [ -0.0002973300000000, -0.0004192700000000, -0.0000029200000000 ] - [ -0.0003204000000000, 0.0003423800000000, 0.0005547000000000 ] - [ -0.0000795600000000, 0.0002272800000000, -0.0009477600000000 ] - [ 0.0000272400000000, 0.0000681800000000, -0.0000603000000000 ] - [ 0.0001278900000000, 0.0002540500000000, 0.0002162000000000 ] - [ -0.0003203500000000, 0.0005622800000000, 0.0001837300000000 ] - [ -0.0003063000000000, -0.0001412900000000, -0.0000295800000000 ] - [ -0.0003516600000000, 0.0002020000000000, 0.0004350900000000 ] - [ -0.0001223700000000, -0.0007264000000000, 0.0001706800000000 ] - [ 0.0002648100000000, 0.0000219200000000, 0.0002495900000000 ] - [ 0.0003082600000000, 0.0005881200000000, 0.0000262800000000 ] - [ 0.0001485100000000, 0.0000299300000000, -0.0000213600000000 ] - [ -0.0000404600000000, 0.0004801000000000, -0.0002200100000000 ] - [ -0.0002729700000000, 0.0006780800000000, -0.0002465300000000 ] - [ -0.0003467500000000, -0.0002775700000000, 0.0002780700000000 ] - [ -0.0003711100000000, 0.0005327600000000, 0.0000392900000000 ] - [ -0.0006849000000000, -0.0084003700000000, 0.0010011500000000 ] - [ 0.0000531600000000, 0.0000595200000000, -0.0005518600000000 ] - [ -0.0001088000000000, -0.0000917300000000, 0.0003133100000000 ] - [ -0.0001030800000000, 0.0001238800000000, -0.0000046800000000 ] - [ -0.0032605000000000, -0.0009055900000000, -0.0081051800000000 ] - [ 0.0001653900000000, -0.0004714300000000, -0.0001964300000000 ] - [ -0.0603541700000000, 0.0032706600000000, 0.0029581900000000 ] - [ 0.0003552700000000, -0.0003882700000000, 0.0000016300000000 ] - [ -0.0008236200000000, -0.0003395200000000, 0.0001159200000000 ] - [ -0.0003907300000000, -0.0004066700000000, -0.0000018700000000 ] - [ 0.0001920400000000, -0.0001112900000000, -0.0000180600000000 ] - [ 0.0001735500000000, 0.0001637900000000, -0.0000527500000000 ] - [ -0.0000788900000000, 0.0007326500000000, 0.0002083000000000 ] - [ -0.0000177900000000, 0.0000990000000000, 0.0002819000000000 ] - [ 0.0001014200000000, -0.0000509400000000, 0.0008087500000000 ] - [ -0.0000570100000000, 0.0000844100000000, 0.0005542500000000 ] - [ 0.0003918200000000, -0.0003266100000000, 0.0009027900000000 ] - [ -0.0002437500000000, -0.0004676800000000, 0.0001944400000000 ] - [ 0.0005723300000000, 0.0003968700000000, 0.0000698300000000 ] - [ 0.0004347400000000, 0.0004762500000000, 0.0000336900000000 ] - [ 0.0004968800000000, 0.0005020100000000, -0.0000913200000000 ] - [ 0.0004120700000000, 0.0005570600000000, -0.0001461900000000 ] - [ -0.0004272600000000, 0.0005172000000000, 0.0000608400000000 ] - [ -0.0005275200000000, 0.0002259000000000, 0.0001075500000000 ] - [ 0.0002851000000000, 0.0000164000000000, -0.0005021500000000 ] - [ 0.0002500800000000, 0.0000297000000000, -0.0004523400000000 ] - [ 0.0005301500000000, -0.0006238900000000, 0.0000102300000000 ] - [ -0.0000482900000000, 0.0000722300000000, 0.0000535200000000 ] - [ 0.0004275300000000, -0.0004860300000000, -0.0001728700000000 ] - [ 0.0004223900000000, -0.0005887900000000, -0.0000224100000000 ] - [ 0.0004724400000000, -0.0004296700000000, 0.0000373300000000 ] - [ 0.0005458600000000, -0.0004409900000000, 0.0000910400000000 ] - [ 0.0745691100000000, 0.0036099400000000, -0.0022522200000000 ] - [ 0.0003215100000000, -0.0002482100000000, -0.0000016900000000 ] - [ -0.0003810100000000, -0.0001246000000000, 0.0001141600000000 ] - [ -0.0003820100000000, -0.0005611300000000, -0.0000550000000000 ] - [ -0.0003175300000000, 0.0004079200000000, 0.0000171500000000 ] - [ -0.0002436600000000, 0.0001927400000000, -0.0000190600000000 ] - [ 0.0002951200000000, 0.0007553200000000, -0.0004025400000000 ] - [ 0.0003706500000000, 0.0008503200000000, -0.0002700600000000 ] - [ 0.0003627400000000, 0.0001565200000000, 0.0000419800000000 ] - [ 0.0006237400000000, 0.0024802900000000, -0.0005533000000000 ] - [ 0.0021262400000000, -0.0009028900000000, 0.0004460600000000 ] - [ 0.0002973000000000, -0.0008512200000000, -0.0004293500000000 ] - [ -0.0003521000000000, -0.0007468400000000, 0.0003795400000000 ] - [ -0.0003528100000000, -0.0008709900000000, 0.0003367500000000 ] - [ -0.0001508300000000, 0.0008143900000000, 0.0003416700000000 ] - [ -0.0002936800000000, 0.0007600200000000, 0.0004463900000000 ] - [ 0.0002109200000000, -0.0002457600000000, 0.0000126600000000 ] - [ 0.0002109600000000, -0.0002758500000000, -0.0000224500000000 ] - [ -0.0003630500000000, -0.0002377400000000, -0.0002537100000000 ] - [ -0.0002931200000000, -0.0002531000000000, -0.0000107500000000 ] - [ -0.0003530700000000, 0.0000905700000000, -0.0000410400000000 ] - [ -0.0003832600000000, 0.0003845900000000, -0.0001719100000000 ] - [ 0.0001677700000000, 0.0010065200000000, -0.0005003700000000 ] - [ 0.0002148700000000, 0.0007870900000000, -0.0004628100000000 ] - [ 0.0001556900000000, 0.0002784200000000, 0.0000060800000000 ] - [ 0.0002164900000000, 0.0002320800000000, -0.0000064500000000 ] - [ 0.0001515900000000, -0.0008241100000000, -0.0004547800000000 ] - [ 0.0000975300000000, -0.0010990000000000, -0.0006926100000000 ] - [ -0.0013655500000000, -0.0006288800000000, 0.0030453100000000 ] - [ -0.0002749100000000, -0.0008607400000000, 0.0004301400000000 ] - [ -0.0003297500000000, 0.0007226300000000, 0.0004360500000000 ] - [ -0.0003734700000000, 0.0011158200000000, 0.0004232300000000 ] - [ -0.0005600700000000, 0.0020191500000000, 0.0023495700000000 ] - [ 0.0006962700000000, -0.0000621500000000, -0.0002506000000000 ] - [ -0.0010715800000000, -0.0016448700000000, 0.0016251300000000 ] - [ -0.0002850400000000, 0.0000501900000000, -0.0001993700000000 ] - [ -0.0025434600000000, -0.0022157700000000, 0.0034787100000000 ] - [ 0.0001213500000000, -0.0000103900000000, 0.0001181500000000 ] - [ -0.0014611200000000, 0.0017143900000000, 0.0007072400000000 ] - [ 0.0001401900000000, -0.0000955700000000, -0.0001295100000000 ] - [ -0.0018528900000000, -0.0012955200000000, -0.0034277900000000 ] - [ 0.0004207300000000, -0.0000062200000000, 0.0003830100000000 ] - [ -0.0010583500000000, -0.0018013900000000, -0.0009332100000000 ] - [ 0.0000698000000000, 0.0000626100000000, 0.0000261700000000 ] - [ -0.0009504700000000, 0.0019803300000000, -0.0014414200000000 ] - [ 0.0000056000000000, -0.0000742200000000, 0.0000054400000000 ] - [ -0.0007520000000000, 0.0004441900000000, -0.0000874400000000 ] - [ -0.0007267700000000, -0.0001697900000000, 0.0002748900000000 ] - [ 0.0006192500000000, 0.0000378800000000, -0.0002751600000000 ] - [ 0.0005951500000000, -0.0000537300000000, -0.0002518200000000 ] - [ -0.0005585200000000, 0.0000447200000000, -0.0004944900000000 ] - [ -0.0004601200000000, -0.0000209000000000, -0.0004044300000000 ] - [ -0.0002349100000000, -0.0000785600000000, -0.0000455800000000 ] - [ -0.0002068400000000, 0.0000090600000000, 0.0000163500000000 ] - [ -0.0002949600000000, 0.0001221400000000, -0.0003724900000000 ] - [ -0.0001129500000000, -0.0000735600000000, -0.0001089400000000 ] - [ 0.0004544600000000, 0.0000338000000000, 0.0004749200000000 ] - [ 0.0003582500000000, 0.0000388700000000, 0.0002745700000000 ] - [ -0.0001216800000000, 0.0000479100000000, -0.0000590600000000 ] - [ -0.0000592300000000, -0.0000076200000000, 0.0000031700000000 ] - [ -0.0001017500000000, 0.0000723000000000, -0.0000237000000000 ] - [ -0.0000807500000000, -0.0001293700000000, -0.0000252100000000 ] - [ -0.0006896100000000, -0.0000304800000000, 0.0005530300000000 ] - [ -0.0006837200000000, -0.0000421900000000, 0.0002510900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002251000000000, -0.0002653000000000, -0.0002269200000000 ] - [ -0.0005030600000000, -0.0006203100000000, -0.0001455400000000 ] - [ 0.0005991200000000, 0.0004756900000000, -0.0000286300000000 ] - [ 0.0001439400000000, -0.0002397500000000, -0.0000288900000000 ] - [ -0.0003205400000000, 0.0008135900000000, 0.0002092500000000 ] - [ -0.0002980900000000, 0.0003420500000000, 0.0001611400000000 ] - [ 0.0006199900000000, 0.0001532400000000, 0.0006904200000000 ] - [ -0.0001826100000000, -0.0001312700000000, 0.0004918500000000 ] - [ -0.0000971100000000, -0.0006919900000000, 0.0002576200000000 ] - [ -0.0004743600000000, -0.0006028800000000, 0.0001185800000000 ] - [ 0.0004321300000000, -0.0001523400000000, -0.0001784300000000 ] - [ 0.0011654000000000, -0.0001529800000000, -0.0003340900000000 ] - [ 0.0005514000000000, 0.0000867500000000, -0.0001498700000000 ] - [ 0.0003695300000000, -0.0001043100000000, 0.0005230500000000 ] - [ -0.0003356300000000, 0.0005153200000000, -0.0002670200000000 ] - [ -0.0004191200000000, 0.0002109900000000, -0.0000353300000000 ] - [ 0.0025037300000000, 0.0628191900000000, 0.0004076300000000 ] - [ 0.0002282500000000, -0.0002466200000000, -0.0004560700000000 ] - [ -0.0000733800000000, 0.0001113500000000, 0.0003814800000000 ] - [ -0.0002065500000000, -0.0000981500000000, 0.0000613000000000 ] - [ 0.0003690500000000, 0.0017844700000000, -0.0030179400000000 ] - [ 0.0003193200000000, -0.0007456500000000, -0.0001514700000000 ] - [ -0.0046161000000000, 0.0021199700000000, 0.0019719000000000 ] - [ 0.0004240500000000, -0.0007016300000000, 0.0000303700000000 ] - [ -0.0004713900000000, -0.0001580900000000, -0.0000714300000000 ] - [ -0.0003773500000000, -0.0006131400000000, 0.0000139100000000 ] - [ 0.0000003000000000, 0.0000732600000000, -0.0000937500000000 ] - [ 0.0000433900000000, -0.0000960500000000, -0.0000339200000000 ] - [ -0.0009580100000000, -0.0001749600000000, 0.0001765600000000 ] - [ -0.0000041000000000, 0.0002923200000000, 0.0002793900000000 ] - [ -0.0001004500000000, 0.0002115600000000, 0.0005275000000000 ] - [ -0.0002391800000000, -0.0002642000000000, 0.0004906600000000 ] - [ -0.0004599100000000, 0.0000953000000000, -0.0000202100000000 ] - [ -0.0002518500000000, -0.0007369600000000, 0.0001888500000000 ] - [ 0.0003701900000000, 0.0005159700000000, 0.0000344400000000 ] - [ 0.0003559600000000, 0.0002962200000000, -0.0000669000000000 ] - [ 0.0002646400000000, 0.0006059600000000, -0.0002562200000000 ] - [ 0.0002607900000000, 0.0003441500000000, -0.0002146100000000 ] - [ -0.0003795700000000, 0.0002861700000000, -0.0002804300000000 ] - [ -0.0002519200000000, 0.0004165200000000, 0.0003255700000000 ] - [ 0.0000231400000000, 0.0000393400000000, -0.0005618700000000 ] - [ 0.0001766200000000, -0.0000510700000000, -0.0004995300000000 ] - [ 0.0001148700000000, 0.0005075500000000, 0.0000663400000000 ] - [ -0.0001228000000000, -0.0002493400000000, 0.0000180200000000 ] - [ 0.0002405000000000, -0.0005224800000000, -0.0002167800000000 ] - [ 0.0002864700000000, -0.0004334400000000, -0.0002651400000000 ] - [ 0.0003947500000000, -0.0004027000000000, 0.0000101500000000 ] - [ 0.0003069100000000, -0.0004127300000000, -0.0000746000000000 ] - [ -0.0032194300000000, -0.0747901700000000, -0.0011794700000000 ] - [ 0.0002734200000000, -0.0000987100000000, 0.0000440800000000 ] - [ -0.0005865900000000, -0.0001231400000000, 0.0000164500000000 ] - [ -0.0001490600000000, -0.0001224300000000, 0.0000605300000000 ] - [ -0.0004324600000000, 0.0000788200000000, 0.0000054200000000 ] - [ -0.0002177900000000, 0.0003301400000000, 0.0000290200000000 ] - [ 0.0001947000000000, 0.0009608600000000, -0.0004143600000000 ] - [ 0.0000957500000000, 0.0009030500000000, -0.0005875300000000 ] - [ 0.0001813800000000, 0.0002636000000000, -0.0000001100000000 ] - [ 0.0025120800000000, 0.0016358700000000, 0.0009166700000000 ] - [ 0.0002271600000000, -0.0025839800000000, -0.0007936200000000 ] - [ 0.0002759300000000, -0.0006939700000000, -0.0004743600000000 ] - [ -0.0003331000000000, -0.0008243000000000, 0.0003651800000000 ] - [ -0.0001953000000000, -0.0008119400000000, 0.0004692000000000 ] - [ -0.0002689300000000, 0.0007647000000000, 0.0004267200000000 ] - [ -0.0002069500000000, 0.0009103400000000, 0.0004453400000000 ] - [ 0.0003009400000000, -0.0002301900000000, 0.0000234200000000 ] - [ 0.0002710600000000, -0.0002303000000000, 0.0000198100000000 ] - [ -0.0002626600000000, -0.0004336200000000, 0.0000000800000000 ] - [ -0.0002778600000000, -0.0001075000000000, -0.0000440700000000 ] - [ -0.0001148000000000, 0.0006436000000000, 0.0001653200000000 ] - [ -0.0004092200000000, 0.0002590600000000, -0.0001862100000000 ] - [ 0.0002744500000000, 0.0007532900000000, -0.0003685600000000 ] - [ 0.0002841800000000, 0.0009181200000000, -0.0003943500000000 ] - [ 0.0003032300000000, 0.0001785700000000, 0.0000325000000000 ] - [ 0.0002573600000000, 0.0003125700000000, 0.0000084900000000 ] - [ 0.0002522700000000, -0.0008433600000000, -0.0003876300000000 ] - [ 0.0003085000000000, -0.0007216200000000, -0.0003204200000000 ] - [ -0.0001481600000000, -0.0025573600000000, 0.0003696100000000 ] - [ -0.0002856500000000, -0.0006891800000000, 0.0004626500000000 ] - [ -0.0001558300000000, 0.0011263800000000, 0.0003834100000000 ] - [ -0.0005328600000000, 0.0008532700000000, 0.0004746400000000 ] - [ -0.0008363600000000, 0.0009291600000000, 0.0020158500000000 ] - [ 0.0006409100000000, 0.0002054400000000, -0.0002218500000000 ] - [ 0.0002333200000000, 0.0020177100000000, -0.0027492500000000 ] - [ -0.0004329600000000, 0.0002023100000000, -0.0002892800000000 ] - [ 0.0020035200000000, 0.0006873100000000, -0.0018021200000000 ] - [ -0.0000813600000000, 0.0001448300000000, 0.0000894300000000 ] - [ -0.0019010300000000, 0.0010391400000000, 0.0004038600000000 ] - [ 0.0001207600000000, 0.0001504400000000, -0.0001924800000000 ] - [ 0.0023414400000000, 0.0011485000000000, 0.0023408800000000 ] - [ 0.0003428100000000, 0.0001145600000000, 0.0002889600000000 ] - [ 0.0027187500000000, 0.0024708400000000, 0.0015532700000000 ] - [ -0.0001677400000000, 0.0002617700000000, -0.0000707800000000 ] - [ -0.0016376500000000, 0.0007867000000000, -0.0012324200000000 ] - [ -0.0000023800000000, 0.0002542400000000, -0.0000270500000000 ] - [ -0.0009091100000000, 0.0000535100000000, -0.0000855100000000 ] - [ -0.0005276500000000, 0.0001685600000000, 0.0003271000000000 ] - [ 0.0007030800000000, -0.0000690000000000, -0.0002472900000000 ] - [ 0.0007001400000000, 0.0000702600000000, -0.0002563200000000 ] - [ -0.0003027600000000, -0.0000921800000000, -0.0003069600000000 ] - [ -0.0003185900000000, 0.0001201700000000, -0.0002050200000000 ] - [ 0.0001605100000000, -0.0000577900000000, 0.0001564800000000 ] - [ -0.0000084800000000, 0.0001115300000000, 0.0001273600000000 ] - [ 0.0000713600000000, -0.0001686200000000, 0.0000261200000000 ] - [ 0.0001390600000000, 0.0001537500000000, -0.0000903300000000 ] - [ 0.0004252100000000, -0.0000943300000000, 0.0003921400000000 ] - [ 0.0003537600000000, 0.0001339800000000, 0.0002739200000000 ] - [ 0.0000288900000000, -0.0001307600000000, 0.0000179200000000 ] - [ -0.0000417100000000, 0.0001475500000000, -0.0000079800000000 ] - [ -0.0000421300000000, -0.0000793300000000, 0.0000030600000000 ] - [ 0.0000671500000000, 0.0001119500000000, 0.0000348000000000 ] - [ -0.0006125700000000, -0.0002460600000000, 0.0001558400000000 ] - [ -0.0006401900000000, 0.0001748300000000, 0.0002494900000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005456100000000, -0.0005716800000000, 0.0002464000000000 ] - [ -0.0002691600000000, -0.0002266800000000, 0.0001577700000000 ] - [ -0.0004160300000000, -0.0004696500000000, -0.0000543000000000 ] - [ 0.0000301100000000, 0.0002388100000000, -0.0000596300000000 ] - [ -0.0002671400000000, 0.0001874300000000, 0.0001562800000000 ] - [ -0.0002871000000000, 0.0006531700000000, 0.0002050600000000 ] - [ -0.0009108400000000, -0.0001517100000000, 0.0003203400000000 ] - [ -0.0001105000000000, 0.0001288300000000, 0.0005185700000000 ] - [ -0.0004871900000000, -0.0003053000000000, 0.0001089500000000 ] - [ -0.0001139600000000, -0.0003956800000000, 0.0002471100000000 ] - [ 0.0003380100000000, 0.0009861900000000, 0.0001592200000000 ] - [ -0.0003966200000000, 0.0009911300000000, 0.0003140100000000 ] - [ 0.0000355600000000, 0.0009067000000000, -0.0002181200000000 ] - [ 0.0002180800000000, 0.0010989200000000, -0.0008933700000000 ] - [ -0.0004330500000000, 0.0003336200000000, 0.0002799000000000 ] - [ -0.0003528800000000, 0.0006242300000000, 0.0000552900000000 ] - [ -0.0027223600000000, -0.0655454900000000, -0.0016150200000000 ] - [ 0.0000707400000000, 0.0002443700000000, -0.0005516400000000 ] - [ -0.0000993200000000, -0.0001124500000000, -0.0002913000000000 ] - [ 0.0000332000000000, 0.0000966500000000, 0.0000279700000000 ] - [ 0.0001930000000000, -0.0027738800000000, 0.0023507500000000 ] - [ 0.0002671400000000, -0.0002518200000000, -0.0002156100000000 ] - [ 0.0051326500000000, -0.0029346700000000, -0.0019823300000000 ] - [ 0.0003468900000000, -0.0001363500000000, -0.0000495600000000 ] - [ -0.0003063500000000, -0.0006788600000000, 0.0000889700000000 ] - [ -0.0003948400000000, -0.0002245200000000, 0.0000050100000000 ] - [ 0.0001729300000000, -0.0000707100000000, 0.0000051000000000 ] - [ 0.0001296300000000, 0.0000934900000000, -0.0000545100000000 ] - [ 0.0003678500000000, 0.0011672800000000, 0.0001895700000000 ] - [ -0.0005833100000000, 0.0007054500000000, 0.0000859100000000 ] - [ -0.0001967400000000, -0.0002105100000000, 0.0004802400000000 ] - [ -0.0000566800000000, 0.0002629800000000, 0.0005190200000000 ] - [ -0.0001251400000000, -0.0010899800000000, 0.0003820600000000 ] - [ -0.0003347200000000, -0.0002605700000000, 0.0001770800000000 ] - [ 0.0004030200000000, 0.0003222600000000, -0.0000510500000000 ] - [ 0.0004157100000000, 0.0005396300000000, 0.0000475300000000 ] - [ 0.0003209300000000, 0.0003909300000000, -0.0001120400000000 ] - [ 0.0003244800000000, 0.0006511200000000, -0.0001517300000000 ] - [ -0.0003927600000000, 0.0005492400000000, 0.0002988700000000 ] - [ -0.0005200800000000, 0.0004218700000000, -0.0003054400000000 ] - [ 0.0002706100000000, -0.0000392700000000, -0.0004489700000000 ] - [ 0.0001179200000000, 0.0000505700000000, -0.0005105900000000 ] - [ -0.0002896100000000, -0.0005021200000000, 0.0000231800000000 ] - [ -0.0000516500000000, 0.0002482100000000, 0.0000705700000000 ] - [ 0.0003448700000000, -0.0004735800000000, -0.0001494900000000 ] - [ 0.0002994500000000, -0.0005625000000000, -0.0001032600000000 ] - [ 0.0003773400000000, -0.0004340400000000, -0.0000294900000000 ] - [ 0.0004637100000000, -0.0004243700000000, 0.0000542700000000 ] - [ 0.0045044000000000, 0.0771673300000000, 0.0016324400000000 ] - [ 0.0002576000000000, -0.0003807800000000, -0.0000200400000000 ] - [ 0.0000536000000000, -0.0003569200000000, -0.0000401700000000 ] - [ -0.0003820500000000, -0.0003562900000000, -0.0000831700000000 ] - [ -0.0001001600000000, 0.0003990600000000, -0.0000278900000000 ] - [ -0.0003136700000000, 0.0001520900000000, -0.0000525300000000 ] - [ 0.0003251400000000, 0.0007014800000000, -0.0004700600000000 ] - [ 0.0004232800000000, 0.0007568900000000, -0.0002988500000000 ] - [ 0.0003487200000000, 0.0002154100000000, 0.0000229300000000 ] - [ -0.0019836800000000, -0.0012794500000000, -0.0008943100000000 ] - [ 0.0002895000000000, 0.0009150400000000, -0.0000446400000000 ] - [ 0.0002449300000000, -0.0009672900000000, -0.0004111600000000 ] - [ -0.0001876600000000, -0.0008376000000000, 0.0005200600000000 ] - [ -0.0003254600000000, -0.0008506800000000, 0.0004177500000000 ] - [ -0.0002527500000000, 0.0008976700000000, 0.0004588000000000 ] - [ -0.0003133500000000, 0.0007525400000000, 0.0004400900000000 ] - [ 0.0002309100000000, -0.0002510300000000, 0.0000004200000000 ] - [ 0.0002605800000000, -0.0002508600000000, 0.0000041000000000 ] - [ -0.0002686500000000, -0.0000489100000000, -0.0000234000000000 ] - [ -0.0002532600000000, -0.0003734400000000, 0.0000205000000000 ] - [ -0.0004151700000000, -0.0001601800000000, -0.0001877800000000 ] - [ -0.0001212200000000, 0.0002216300000000, 0.0001631900000000 ] - [ 0.0002473500000000, 0.0009050000000000, -0.0005140900000000 ] - [ 0.0002364700000000, 0.0007446300000000, -0.0004910800000000 ] - [ 0.0002279100000000, 0.0003021800000000, -0.0000088400000000 ] - [ 0.0002744800000000, 0.0001692600000000, 0.0000149300000000 ] - [ 0.0002682700000000, -0.0008184300000000, -0.0004982700000000 ] - [ 0.0002133300000000, -0.0009367400000000, -0.0005617200000000 ] - [ -0.0003387000000000, 0.0008938300000000, 0.0005366500000000 ] - [ -0.0002344100000000, -0.0009720300000000, 0.0004231900000000 ] - [ -0.0003636900000000, 0.0005369000000000, 0.0005018500000000 ] - [ 0.0000123700000000, 0.0008067600000000, 0.0004112200000000 ] - [ 0.0021818300000000, -0.0009423100000000, -0.0025124900000000 ] - [ 0.0007024700000000, -0.0002049900000000, -0.0002631100000000 ] - [ -0.0010201800000000, -0.0020184000000000, 0.0021191900000000 ] - [ -0.0003545000000000, -0.0002009300000000, -0.0003363100000000 ] - [ -0.0020002500000000, -0.0006939100000000, 0.0020171400000000 ] - [ 0.0000923300000000, -0.0001444000000000, 0.0001312800000000 ] - [ 0.0018849100000000, -0.0010419500000000, -0.0006228000000000 ] - [ -0.0001343300000000, -0.0001486400000000, -0.0000274700000000 ] - [ -0.0015558500000000, -0.0011554400000000, -0.0017071800000000 ] - [ 0.0004427600000000, -0.0001136900000000, 0.0003347900000000 ] - [ -0.0027087300000000, -0.0024674800000000, -0.0015459200000000 ] - [ 0.0001670100000000, -0.0002600400000000, 0.0000709700000000 ] - [ 0.0016437700000000, -0.0007920800000000, 0.0012382700000000 ] - [ 0.0000027400000000, -0.0002534300000000, 0.0000272900000000 ] - [ -0.0004367600000000, -0.0000540600000000, 0.0005659000000000 ] - [ -0.0008147800000000, -0.0001660000000000, 0.0001575100000000 ] - [ 0.0006407000000000, 0.0000685800000000, -0.0002382300000000 ] - [ 0.0006437700000000, -0.0000694000000000, -0.0002288000000000 ] - [ -0.0004813300000000, 0.0000910000000000, -0.0003174000000000 ] - [ -0.0004674800000000, -0.0001193700000000, -0.0004195000000000 ] - [ -0.0001452600000000, 0.0000577400000000, 0.0000653000000000 ] - [ 0.0000228100000000, -0.0001105300000000, 0.0000939200000000 ] - [ -0.0000812000000000, 0.0001671000000000, -0.0002449000000000 ] - [ -0.0001504400000000, -0.0001532600000000, -0.0001297300000000 ] - [ 0.0003622100000000, 0.0000948100000000, 0.0002344000000000 ] - [ 0.0004331600000000, -0.0001336900000000, 0.0003516900000000 ] - [ -0.0000288900000000, 0.0001291200000000, -0.0000169700000000 ] - [ 0.0000417900000000, -0.0001466400000000, 0.0000079300000000 ] - [ 0.0000419300000000, 0.0000783500000000, -0.0000025700000000 ] - [ -0.0000666400000000, -0.0001100700000000, -0.0000344400000000 ] - [ -0.0007299400000000, 0.0002442200000000, 0.0003290400000000 ] - [ -0.0007027600000000, -0.0001739800000000, 0.0002354900000000 ]- atom: 49 displacement: [ -0.0043455029786619, 0.0000000000000000, 0.0090064756626797 ] forces: - [ -0.0003730400000000, -0.0003973000000000, -0.0000076000000000 ] - [ -0.0002862500000000, -0.0006539300000000, -0.0001691300000000 ] - [ 0.0010101700000000, 0.0006350600000000, -0.0019076000000000 ] - [ 0.0000627100000000, 0.0000407500000000, -0.0000486400000000 ] - [ 0.0000300700000000, 0.0002863000000000, 0.0001118600000000 ] - [ -0.0003012900000000, 0.0004939500000000, 0.0001600000000000 ] - [ -0.0005650200000000, -0.0000259400000000, -0.0001196200000000 ] - [ -0.0002321600000000, 0.0000211000000000, 0.0005006400000000 ] - [ -0.0001193200000000, -0.0006738800000000, 0.0001175800000000 ] - [ 0.0002133900000000, 0.0000223600000000, 0.0001394000000000 ] - [ 0.0003426300000000, 0.0007673300000000, 0.0004305000000000 ] - [ 0.0004373400000000, -0.0002967000000000, 0.0006146100000000 ] - [ 0.0002455700000000, 0.0003595800000000, -0.0001960000000000 ] - [ 0.0002216900000000, 0.0010359600000000, -0.0000989600000000 ] - [ -0.0003856200000000, 0.0006841100000000, -0.0002093100000000 ] - [ -0.0003938100000000, 0.0004169300000000, 0.0000064000000000 ] - [ -0.0023125800000000, -0.0010394000000000, 0.0016792800000000 ] - [ 0.0001150300000000, 0.0000042600000000, -0.0005208200000000 ] - [ -0.0000153000000000, -0.0000491700000000, 0.0001003900000000 ] - [ -0.0001410300000000, 0.0000432700000000, 0.0000182200000000 ] - [ 0.0033382300000000, -0.0036232100000000, 0.0613894400000000 ] - [ 0.0002741100000000, -0.0005067300000000, -0.0001717900000000 ] - [ -0.0350917500000000, 0.0021604600000000, 0.0021266600000000 ] - [ 0.0003825700000000, -0.0004338500000000, 0.0000977800000000 ] - [ -0.0007313800000000, -0.0004417800000000, -0.0003748600000000 ] - [ -0.0003672900000000, -0.0004140800000000, 0.0000480900000000 ] - [ 0.0000662500000000, 0.0000170400000000, -0.0000124600000000 ] - [ 0.0000728800000000, -0.0000416000000000, -0.0000106000000000 ] - [ -0.0005136100000000, 0.0003069600000000, 0.0002562800000000 ] - [ -0.0006069700000000, 0.0008046100000000, 0.0003370600000000 ] - [ -0.0002829400000000, 0.0000102900000000, 0.0004634800000000 ] - [ -0.0001337600000000, -0.0000427500000000, 0.0005291200000000 ] - [ -0.0002446300000000, -0.0005606600000000, 0.0005038900000000 ] - [ -0.0002687900000000, -0.0005163100000000, 0.0002143700000000 ] - [ 0.0004564200000000, 0.0004449300000000, 0.0000342700000000 ] - [ 0.0003914100000000, 0.0004192500000000, -0.0000369500000000 ] - [ 0.0003422300000000, 0.0004903500000000, -0.0002253400000000 ] - [ 0.0003156300000000, 0.0004954600000000, -0.0001921500000000 ] - [ -0.0003053000000000, 0.0003515500000000, 0.0000782800000000 ] - [ -0.0002971000000000, 0.0005545300000000, 0.0000214100000000 ] - [ 0.0001246100000000, 0.0000157600000000, -0.0005718700000000 ] - [ 0.0001754700000000, 0.0000066400000000, -0.0005062700000000 ] - [ 0.0003654400000000, -0.0001342800000000, 0.0001935500000000 ] - [ -0.0000457300000000, -0.0000068700000000, 0.0000445200000000 ] - [ 0.0003298900000000, -0.0005060600000000, -0.0002135100000000 ] - [ 0.0003549200000000, -0.0004805400000000, -0.0002381500000000 ] - [ 0.0004294300000000, -0.0004159500000000, 0.0000105300000000 ] - [ 0.0004361900000000, -0.0004409700000000, 0.0000067300000000 ] - [ 0.0349686200000000, 0.0001086700000000, -0.0761272500000000 ] - [ 0.0003017900000000, -0.0002150800000000, -0.0000337500000000 ] - [ -0.0002765200000000, -0.0002545200000000, 0.0001530300000000 ] - [ -0.0004288200000000, -0.0004049700000000, 0.0000809200000000 ] - [ -0.0003131600000000, 0.0003280000000000, -0.0000430600000000 ] - [ -0.0002498000000000, 0.0002564200000000, -0.0000061100000000 ] - [ 0.0002574900000000, 0.0008799000000000, -0.0003993100000000 ] - [ -0.0000291500000000, 0.0007751300000000, 0.0000222000000000 ] - [ 0.0002795900000000, 0.0002143400000000, -0.0000273100000000 ] - [ 0.0009391200000000, 0.0003839400000000, -0.0014718700000000 ] - [ 0.0016591200000000, -0.0006639000000000, -0.0013612700000000 ] - [ 0.0002580800000000, -0.0008597500000000, -0.0004437400000000 ] - [ -0.0003452900000000, -0.0008023600000000, 0.0004004900000000 ] - [ -0.0003529700000000, -0.0009336700000000, 0.0004154700000000 ] - [ -0.0002718500000000, 0.0008462700000000, 0.0004694000000000 ] - [ -0.0002578100000000, 0.0008192000000000, 0.0004666400000000 ] - [ 0.0002728000000000, -0.0002358000000000, 0.0000414400000000 ] - [ 0.0002410900000000, -0.0002455500000000, 0.0000261400000000 ] - [ -0.0000907200000000, -0.0002500100000000, -0.0000024900000000 ] - [ -0.0002783600000000, -0.0002172300000000, -0.0000388000000000 ] - [ -0.0002773800000000, 0.0003338800000000, 0.0000515600000000 ] - [ -0.0001727900000000, 0.0001464000000000, 0.0001382900000000 ] - [ 0.0002445600000000, 0.0008089200000000, -0.0004206500000000 ] - [ 0.0002616800000000, 0.0008383100000000, -0.0004427700000000 ] - [ 0.0002227900000000, 0.0002384800000000, 0.0000280500000000 ] - [ 0.0002607300000000, 0.0002398200000000, 0.0000230600000000 ] - [ 0.0002684300000000, -0.0008498700000000, -0.0004112400000000 ] - [ 0.0002621800000000, -0.0007742800000000, -0.0003631500000000 ] - [ 0.0015580700000000, -0.0008070100000000, 0.0017379000000000 ] - [ -0.0002952700000000, -0.0008136700000000, 0.0004231800000000 ] - [ -0.0002889300000000, 0.0008369600000000, 0.0002810700000000 ] - [ -0.0003592600000000, 0.0009102700000000, 0.0001177800000000 ] - [ -0.0022893700000000, 0.0039567500000000, 0.0038124300000000 ] - [ 0.0006684900000000, -0.0000672800000000, -0.0002656300000000 ] - [ -0.0016095600000000, -0.0033346100000000, 0.0025418100000000 ] - [ -0.0003517200000000, 0.0001128000000000, -0.0003109900000000 ] - [ -0.0031954900000000, -0.0025836100000000, 0.0026829200000000 ] - [ 0.0000599100000000, 0.0000163300000000, 0.0001173400000000 ] - [ -0.0022656500000000, 0.0022166200000000, 0.0007792100000000 ] - [ 0.0000892400000000, -0.0000104100000000, -0.0001214200000000 ] - [ 0.0019654800000000, 0.0005637600000000, 0.0012859500000000 ] - [ 0.0004071500000000, 0.0000129800000000, 0.0003228900000000 ] - [ 0.0013264200000000, 0.0013086400000000, 0.0002327100000000 ] - [ -0.0001070700000000, 0.0000518300000000, -0.0000118200000000 ] - [ 0.0018007200000000, -0.0016303000000000, 0.0001777800000000 ] - [ -0.0000444500000000, -0.0000091000000000, 0.0000039100000000 ] - [ -0.0003050600000000, -0.0003897700000000, 0.0005759000000000 ] - [ -0.0006761800000000, -0.0000233600000000, 0.0002618200000000 ] - [ 0.0006754500000000, 0.0000104400000000, -0.0002797600000000 ] - [ 0.0006769900000000, -0.0000409100000000, -0.0002650200000000 ] - [ -0.0003327700000000, -0.0000168500000000, -0.0003006300000000 ] - [ -0.0003947400000000, 0.0000421000000000, -0.0003205900000000 ] - [ 0.0000007600000000, -0.0000378700000000, 0.0000713600000000 ] - [ 0.0000195800000000, 0.0000060100000000, 0.0001056800000000 ] - [ -0.0000267400000000, 0.0000098500000000, -0.0002588200000000 ] - [ -0.0000233700000000, 0.0000118300000000, -0.0001360100000000 ] - [ 0.0005214800000000, 0.0002086600000000, 0.0004926100000000 ] - [ 0.0003851400000000, -0.0000287300000000, 0.0003064100000000 ] - [ -0.0000394700000000, -0.0000149400000000, 0.0000300500000000 ] - [ -0.0000041600000000, 0.0000212100000000, 0.0000243600000000 ] - [ -0.0000360300000000, 0.0000058600000000, 0.0000257500000000 ] - [ -0.0000189100000000, -0.0000168000000000, 0.0000303300000000 ] - [ -0.0006718600000000, -0.0001989600000000, 0.0004636200000000 ] - [ -0.0006918500000000, 0.0000237800000000, 0.0002393100000000 ]- atom: 49 displacement: [ 0.0043455029786619, 0.0000000000000000, -0.0090064756626797 ] forces: - [ -0.0003997900000000, -0.0004408900000000, 0.0000283600000000 ] - [ -0.0004839900000000, -0.0001860700000000, 0.0001862400000000 ] - [ -0.0008441800000000, -0.0006289800000000, 0.0018261300000000 ] - [ 0.0001108500000000, -0.0000397000000000, -0.0000402500000000 ] - [ -0.0006163000000000, 0.0007080600000000, 0.0002545200000000 ] - [ -0.0002841900000000, 0.0005029100000000, 0.0002061200000000 ] - [ 0.0002672200000000, 0.0000239900000000, 0.0011320600000000 ] - [ -0.0000623700000000, -0.0000204200000000, 0.0005092000000000 ] - [ -0.0004677000000000, -0.0003214900000000, 0.0002481400000000 ] - [ -0.0007959200000000, -0.0010161200000000, 0.0002273400000000 ] - [ 0.0004273200000000, 0.0000701200000000, -0.0004516300000000 ] - [ 0.0003296900000000, 0.0011340500000000, -0.0006384400000000 ] - [ 0.0003409200000000, 0.0006407100000000, -0.0001724100000000 ] - [ 0.0003615800000000, -0.0000428800000000, -0.0002706400000000 ] - [ -0.0003842300000000, 0.0001556400000000, 0.0002302800000000 ] - [ -0.0003775500000000, 0.0004202200000000, 0.0000132700000000 ] - [ 0.0026361900000000, 0.0012900200000000, -0.0026772200000000 ] - [ 0.0001823300000000, -0.0000054600000000, -0.0004881000000000 ] - [ -0.0001592700000000, 0.0000469500000000, -0.0000171400000000 ] - [ -0.0000323100000000, -0.0000429400000000, 0.0000707700000000 ] - [ -0.0023939900000000, 0.0025882500000000, -0.0594951500000000 ] - [ 0.0003116900000000, -0.0004890600000000, -0.0001949300000000 ] - [ 0.0367578800000000, -0.0030431300000000, -0.0021132100000000 ] - [ 0.0003890700000000, -0.0004020400000000, -0.0001186800000000 ] - [ -0.0000517200000000, -0.0003948000000000, 0.0003963400000000 ] - [ -0.0004046800000000, -0.0004223800000000, -0.0000295000000000 ] - [ 0.0001084400000000, -0.0000173800000000, -0.0000758500000000 ] - [ 0.0001014200000000, 0.0000413200000000, -0.0000782100000000 ] - [ -0.0000696500000000, 0.0006918800000000, 0.0001095000000000 ] - [ 0.0000235300000000, 0.0001894300000000, 0.0000277000000000 ] - [ -0.0000111700000000, -0.0000102000000000, 0.0005465800000000 ] - [ -0.0001612300000000, 0.0000435900000000, 0.0004804300000000 ] - [ -0.0003364000000000, -0.0004359500000000, -0.0001393400000000 ] - [ -0.0003180000000000, -0.0004793100000000, 0.0001520200000000 ] - [ 0.0003169700000000, 0.0003925100000000, -0.0000516200000000 ] - [ 0.0003809600000000, 0.0004179000000000, 0.0000181000000000 ] - [ 0.0002439500000000, 0.0005058800000000, -0.0001409400000000 ] - [ 0.0002707200000000, 0.0005013400000000, -0.0001741000000000 ] - [ -0.0004668400000000, 0.0004849200000000, -0.0000573400000000 ] - [ -0.0004776600000000, 0.0002818000000000, -0.0000018500000000 ] - [ 0.0001705700000000, -0.0000163200000000, -0.0004386500000000 ] - [ 0.0001197600000000, -0.0000064600000000, -0.0005037400000000 ] - [ -0.0005395600000000, 0.0001357400000000, -0.0001073200000000 ] - [ -0.0001283400000000, 0.0000080500000000, 0.0000442000000000 ] - [ 0.0002562800000000, -0.0004905500000000, -0.0001526200000000 ] - [ 0.0002318300000000, -0.0005160000000000, -0.0001285400000000 ] - [ 0.0003424000000000, -0.0004214900000000, -0.0000304300000000 ] - [ 0.0003364100000000, -0.0003960000000000, -0.0000261500000000 ] - [ -0.0357751200000000, -0.0007139300000000, 0.0737316200000000 ] - [ 0.0002294200000000, -0.0002659100000000, 0.0000573800000000 ] - [ -0.0002531400000000, -0.0002263200000000, -0.0001773200000000 ] - [ -0.0001025500000000, -0.0000757300000000, -0.0001033000000000 ] - [ -0.0002169200000000, 0.0001536200000000, 0.0000219000000000 ] - [ -0.0002817000000000, 0.0002245500000000, -0.0000180100000000 ] - [ 0.0002624000000000, 0.0007798500000000, -0.0004850500000000 ] - [ 0.0005533200000000, 0.0008849300000000, -0.0009093700000000 ] - [ 0.0002513300000000, 0.0002665200000000, 0.0000500700000000 ] - [ -0.0003873000000000, 0.0000614900000000, 0.0015052100000000 ] - [ -0.0011135600000000, -0.0009963500000000, 0.0005856100000000 ] - [ 0.0002628200000000, -0.0008024000000000, -0.0004418000000000 ] - [ -0.0001737400000000, -0.0008591500000000, 0.0004859700000000 ] - [ -0.0001676900000000, -0.0007283700000000, 0.0004689800000000 ] - [ -0.0002479900000000, 0.0008163900000000, 0.0004155100000000 ] - [ -0.0002629300000000, 0.0008425200000000, 0.0004185800000000 ] - [ 0.0002588100000000, -0.0002453200000000, -0.0000178800000000 ] - [ 0.0002901900000000, -0.0002359500000000, -0.0000027000000000 ] - [ -0.0004413700000000, -0.0002315300000000, -0.0000223300000000 ] - [ -0.0002527500000000, -0.0002647400000000, 0.0000155800000000 ] - [ -0.0002538700000000, 0.0001463200000000, -0.0000760800000000 ] - [ -0.0003584900000000, 0.0003359400000000, -0.0001633500000000 ] - [ 0.0002751800000000, 0.0008527700000000, -0.0004655100000000 ] - [ 0.0002588100000000, 0.0008234900000000, -0.0004431200000000 ] - [ 0.0003079000000000, 0.0002430800000000, -0.0000049900000000 ] - [ 0.0002708600000000, 0.0002414800000000, 0.0000001800000000 ] - [ 0.0002527800000000, -0.0008117300000000, -0.0004750400000000 ] - [ 0.0002582800000000, -0.0008865000000000, -0.0005215400000000 ] - [ -0.0020612900000000, -0.0008543500000000, -0.0008333500000000 ] - [ -0.0002244900000000, -0.0008489200000000, 0.0004623000000000 ] - [ -0.0002314000000000, 0.0008227900000000, 0.0006054000000000 ] - [ -0.0001610600000000, 0.0007529200000000, 0.0007703200000000 ] - [ 0.0036560000000000, -0.0040101000000000, -0.0043405100000000 ] - [ 0.0006753400000000, 0.0000668800000000, -0.0002196400000000 ] - [ 0.0008299100000000, 0.0033729800000000, -0.0031888500000000 ] - [ -0.0004344100000000, -0.0001147600000000, -0.0003147400000000 ] - [ 0.0031773700000000, 0.0025575600000000, -0.0024415500000000 ] - [ -0.0000478200000000, -0.0000171200000000, 0.0001034000000000 ] - [ 0.0022430200000000, -0.0022008400000000, -0.0009908800000000 ] - [ -0.0001022000000000, 0.0000095300000000, -0.0000988400000000 ] - [ -0.0011667800000000, -0.0005530300000000, -0.0006398300000000 ] - [ 0.0003795900000000, -0.0000133400000000, 0.0003014100000000 ] - [ -0.0013303400000000, -0.0013104300000000, -0.0002276700000000 ] - [ 0.0001092500000000, -0.0000533800000000, 0.0000121300000000 ] - [ -0.0018028800000000, 0.0016371500000000, -0.0001829600000000 ] - [ 0.0000450100000000, 0.0000082100000000, -0.0000036900000000 ] - [ -0.0010428500000000, 0.0003917400000000, -0.0000898500000000 ] - [ -0.0006669300000000, 0.0000234400000000, 0.0002231500000000 ] - [ 0.0006678000000000, -0.0000098600000000, -0.0002055500000000 ] - [ 0.0006663200000000, 0.0000409700000000, -0.0002203000000000 ] - [ -0.0004536300000000, 0.0000166700000000, -0.0003254200000000 ] - [ -0.0003918400000000, -0.0000427000000000, -0.0003049400000000 ] - [ 0.0000116100000000, 0.0000385500000000, 0.0001489700000000 ] - [ -0.0000071300000000, -0.0000058200000000, 0.0001147200000000 ] - [ 0.0000144200000000, -0.0000102500000000, 0.0000391400000000 ] - [ 0.0000106800000000, -0.0000125800000000, -0.0000842200000000 ] - [ 0.0002658200000000, -0.0002067100000000, 0.0001337000000000 ] - [ 0.0004018100000000, 0.0000285000000000, 0.0003192000000000 ] - [ 0.0000391200000000, 0.0000147500000000, -0.0000301000000000 ] - [ 0.0000047200000000, -0.0000216700000000, -0.0000247000000000 ] - [ 0.0000363300000000, -0.0000051800000000, -0.0000259400000000 ] - [ 0.0000187000000000, 0.0000167100000000, -0.0000305200000000 ] - [ -0.0006702900000000, 0.0001976500000000, 0.0000220300000000 ] - [ -0.0006514100000000, -0.0000242200000000, 0.0002457000000000 ]- atom: 55 displacement: [ 0.0099999944810785, 0.0000000000000000, 0.0000105061125226 ] forces: - [ -0.0005883000000000, -0.0004907900000000, -0.0000748400000000 ] - [ -0.0004323800000000, -0.0003637700000000, -0.0000188000000000 ] - [ 0.0001480000000000, 0.0000525000000000, -0.0000254300000000 ] - [ 0.0013524500000000, -0.0082778700000000, 0.0010555400000000 ] - [ -0.0005249000000000, 0.0002708200000000, 0.0001797500000000 ] - [ -0.0009105900000000, 0.0010270900000000, 0.0001843600000000 ] - [ -0.0000278700000000, -0.0000834600000000, 0.0008592900000000 ] - [ -0.0000963900000000, 0.0001282600000000, 0.0005389500000000 ] - [ -0.0008154900000000, -0.0007804000000000, 0.0001575300000000 ] - [ -0.0003262700000000, -0.0004439200000000, 0.0001724100000000 ] - [ 0.0010435500000000, -0.0001811800000000, 0.0003787500000000 ] - [ 0.0004341800000000, 0.0005195000000000, 0.0000623700000000 ] - [ 0.0039878900000000, 0.0000620300000000, -0.0078891000000000 ] - [ 0.0004023600000000, 0.0005564200000000, -0.0001478500000000 ] - [ -0.0004825000000000, 0.0003812900000000, -0.0000327000000000 ] - [ -0.0005586500000000, 0.0004907300000000, -0.0000460900000000 ] - [ 0.0001929300000000, 0.0000405500000000, -0.0004964000000000 ] - [ 0.0003711600000000, 0.0001258700000000, -0.0008407000000000 ] - [ -0.0002430200000000, -0.0000575400000000, -0.0002457900000000 ] - [ -0.0000507600000000, 0.0001241400000000, 0.0000751500000000 ] - [ 0.0006000200000000, -0.0005029400000000, -0.0001350100000000 ] - [ 0.0009204300000000, -0.0003561800000000, 0.0000440100000000 ] - [ 0.0004940700000000, -0.0003845600000000, 0.0001186200000000 ] - [ 0.0007280800000000, 0.0001774100000000, 0.0006002100000000 ] - [ -0.0003297100000000, -0.0002467100000000, 0.0001111500000000 ] - [ -0.0000596300000000, -0.0008537300000000, 0.0001365900000000 ] - [ -0.0000856300000000, 0.0000109600000000, -0.0000797600000000 ] - [ 0.0000351700000000, 0.0000119700000000, -0.0000778900000000 ] - [ -0.0009107300000000, 0.0006501400000000, 0.0010072200000000 ] - [ -0.0002576100000000, 0.0005519400000000, 0.0002000800000000 ] - [ -0.0002361300000000, 0.0000819300000000, 0.0004542300000000 ] - [ -0.0007912000000000, -0.0006271500000000, 0.0003482100000000 ] - [ -0.0004567500000000, -0.0002879500000000, 0.0001793400000000 ] - [ -0.0005014900000000, -0.0008673700000000, 0.0003565000000000 ] - [ 0.0002144400000000, 0.0005076600000000, -0.0001126300000000 ] - [ 0.0001216400000000, 0.0002747100000000, -0.0001637700000000 ] - [ 0.0001594800000000, 0.0005111900000000, -0.0002617400000000 ] - [ 0.0001274900000000, 0.0004818000000000, -0.0002821300000000 ] - [ 0.0616831300000000, 0.0046964800000000, 0.0045065800000000 ] - [ -0.0003589200000000, 0.0004502500000000, 0.0000893400000000 ] - [ -0.0001801800000000, -0.0000166100000000, -0.0006192700000000 ] - [ 0.0001374400000000, -0.0000433400000000, -0.0004897800000000 ] - [ -0.0001059200000000, 0.0001078600000000, 0.0000422200000000 ] - [ 0.0002994400000000, -0.0000719700000000, 0.0001410400000000 ] - [ 0.0000916200000000, -0.0005153600000000, -0.0002651200000000 ] - [ 0.0001807500000000, -0.0004666900000000, -0.0002140600000000 ] - [ 0.0001370200000000, -0.0003674200000000, -0.0001918800000000 ] - [ 0.0003182900000000, -0.0003888300000000, -0.0000563400000000 ] - [ 0.0002302000000000, -0.0003059600000000, -0.0000074000000000 ] - [ 0.0001556900000000, -0.0004040700000000, -0.0003631400000000 ] - [ -0.0003724600000000, -0.0002326100000000, -0.0000765600000000 ] - [ -0.0002323600000000, -0.0002937600000000, 0.0000071700000000 ] - [ -0.0001732000000000, 0.0003050300000000, -0.0000704800000000 ] - [ -0.0001737300000000, 0.0001681300000000, -0.0000627600000000 ] - [ -0.0753609500000000, 0.0043322800000000, -0.0043410800000000 ] - [ 0.0002048500000000, 0.0008188200000000, -0.0004820900000000 ] - [ -0.0016102100000000, 0.0002742900000000, 0.0006224900000000 ] - [ 0.0002290000000000, 0.0002253900000000, -0.0000085900000000 ] - [ 0.0001620000000000, -0.0008722400000000, -0.0004489000000000 ] - [ -0.0004812100000000, 0.0014093700000000, -0.0008431100000000 ] - [ -0.0000942300000000, -0.0008321800000000, 0.0005299700000000 ] - [ -0.0002174200000000, -0.0008967300000000, 0.0004433300000000 ] - [ 0.0000028600000000, 0.0009405000000000, 0.0005769300000000 ] - [ 0.0000033500000000, 0.0007266500000000, 0.0005439000000000 ] - [ 0.0003577600000000, -0.0002276800000000, 0.0000390300000000 ] - [ 0.0003114400000000, -0.0002169400000000, 0.0000352700000000 ] - [ -0.0001953200000000, -0.0003443200000000, -0.0000092200000000 ] - [ -0.0001514200000000, 0.0000314500000000, -0.0000662600000000 ] - [ 0.0009495700000000, 0.0003341900000000, 0.0025606200000000 ] - [ -0.0002506500000000, 0.0002153700000000, -0.0000438000000000 ] - [ 0.0003425900000000, 0.0008123500000000, -0.0004262500000000 ] - [ 0.0003426100000000, 0.0007963300000000, -0.0003889100000000 ] - [ 0.0004265800000000, 0.0001933200000000, 0.0000909400000000 ] - [ 0.0003737400000000, 0.0002485500000000, 0.0000721600000000 ] - [ 0.0003916200000000, -0.0007762800000000, -0.0003864700000000 ] - [ 0.0003062900000000, -0.0008361800000000, -0.0004316800000000 ] - [ -0.0002969800000000, -0.0009395300000000, 0.0004061200000000 ] - [ -0.0003707600000000, -0.0007175500000000, 0.0001359100000000 ] - [ -0.0003272900000000, 0.0008673500000000, 0.0001165800000000 ] - [ -0.0002736900000000, 0.0007663600000000, 0.0004382100000000 ] - [ 0.0006240800000000, -0.0000424100000000, -0.0002500300000000 ] - [ 0.0023610200000000, -0.0011378500000000, -0.0035481700000000 ] - [ -0.0004161400000000, 0.0006874800000000, -0.0007811700000000 ] - [ -0.0004277800000000, -0.0001080400000000, -0.0003796900000000 ] - [ -0.0000618200000000, -0.0000004900000000, 0.0000934700000000 ] - [ 0.0027674000000000, -0.0022138900000000, 0.0035415300000000 ] - [ 0.0017004200000000, 0.0018814200000000, 0.0007022500000000 ] - [ -0.0000111900000000, -0.0001377400000000, -0.0001364900000000 ] - [ 0.0003848300000000, 0.0000052900000000, 0.0002797500000000 ] - [ 0.0004638400000000, 0.0000175900000000, 0.0004639100000000 ] - [ 0.0010260800000000, -0.0018225700000000, -0.0009703500000000 ] - [ -0.0001704800000000, -0.0000432600000000, -0.0000156000000000 ] - [ -0.0000599600000000, -0.0000885400000000, -0.0000001700000000 ] - [ 0.0009627800000000, 0.0020878100000000, -0.0015899500000000 ] - [ -0.0006681600000000, 0.0000548600000000, 0.0002610700000000 ] - [ -0.0006476800000000, -0.0000760800000000, 0.0002571800000000 ] - [ 0.0007872100000000, -0.0000842200000000, -0.0000748800000000 ] - [ 0.0007497900000000, -0.0000522600000000, -0.0001788700000000 ] - [ -0.0003194500000000, -0.0000203700000000, -0.0002311200000000 ] - [ -0.0002150300000000, 0.0001308600000000, 0.0000727600000000 ] - [ 0.0001596800000000, -0.0000763700000000, 0.0000692400000000 ] - [ 0.0000839900000000, 0.0000460300000000, 0.0001111400000000 ] - [ 0.0000635800000000, -0.0000778600000000, -0.0001030900000000 ] - [ 0.0001458900000000, 0.0001044600000000, -0.0003024500000000 ] - [ 0.0013322200000000, -0.0019458400000000, 0.0024922200000000 ] - [ 0.0003668600000000, 0.0000568800000000, 0.0002588700000000 ] - [ 0.0001109700000000, 0.0000016800000000, 0.0000112100000000 ] - [ 0.0001963300000000, 0.0000245300000000, 0.0000247200000000 ] - [ 0.0001569900000000, 0.0000407900000000, 0.0000166200000000 ] - [ 0.0001414200000000, -0.0000717400000000, 0.0000306700000000 ] - [ -0.0006652800000000, -0.0000897500000000, 0.0002129800000000 ] - [ 0.0000192800000000, 0.0017621500000000, 0.0022681600000000 ]- atom: 55 displacement: [ -0.0099999944810785, 0.0000000000000000, -0.0000105061125226 ] forces: - [ -0.0001809400000000, -0.0003460500000000, 0.0000925200000000 ] - [ -0.0003393000000000, -0.0004736500000000, 0.0000384100000000 ] - [ 0.0000269200000000, -0.0000512700000000, -0.0000639600000000 ] - [ -0.0011257200000000, 0.0080758800000000, -0.0011353000000000 ] - [ -0.0000593700000000, 0.0007265400000000, 0.0001869000000000 ] - [ 0.0003281800000000, -0.0000331200000000, 0.0001817700000000 ] - [ -0.0002693800000000, 0.0000856800000000, 0.0001511000000000 ] - [ -0.0001990300000000, -0.0001291100000000, 0.0004703700000000 ] - [ 0.0002331800000000, -0.0002150300000000, 0.0002107800000000 ] - [ -0.0002588200000000, -0.0005529500000000, 0.0001938500000000 ] - [ -0.0002785000000000, 0.0010212700000000, -0.0003986000000000 ] - [ 0.0003372000000000, 0.0003170500000000, -0.0000819000000000 ] - [ -0.0034322900000000, 0.0009317800000000, 0.0077786100000000 ] - [ 0.0001827000000000, 0.0004394800000000, -0.0002181300000000 ] - [ -0.0002887700000000, 0.0004565400000000, 0.0000532400000000 ] - [ -0.0002125600000000, 0.0003450100000000, 0.0000669800000000 ] - [ 0.0001019700000000, -0.0000405000000000, -0.0005128000000000 ] - [ -0.0000754200000000, -0.0001314200000000, -0.0001675900000000 ] - [ 0.0000706600000000, 0.0000579800000000, 0.0003354300000000 ] - [ -0.0001229300000000, -0.0001247000000000, 0.0000138100000000 ] - [ -0.0000150000000000, -0.0004921200000000, -0.0002305900000000 ] - [ -0.0003368400000000, -0.0006401100000000, -0.0004076900000000 ] - [ 0.0002759300000000, -0.0004506700000000, -0.0001413500000000 ] - [ 0.0000404100000000, -0.0010189500000000, -0.0006228300000000 ] - [ -0.0004443000000000, -0.0005982500000000, -0.0001017000000000 ] - [ -0.0007177900000000, 0.0000258300000000, -0.0001291600000000 ] - [ 0.0002605200000000, -0.0000096100000000, -0.0000089000000000 ] - [ 0.0001390500000000, -0.0000122400000000, -0.0000108200000000 ] - [ 0.0003234400000000, 0.0003460100000000, -0.0006410600000000 ] - [ -0.0003290000000000, 0.0004436800000000, 0.0001658400000000 ] - [ -0.0000587100000000, -0.0000829100000000, 0.0005557700000000 ] - [ 0.0004980900000000, 0.0006210000000000, 0.0006596100000000 ] - [ -0.0001310400000000, -0.0007054000000000, 0.0001866700000000 ] - [ -0.0000859400000000, -0.0001303800000000, 0.0000096500000000 ] - [ 0.0005595100000000, 0.0003299100000000, 0.0000925700000000 ] - [ 0.0006517600000000, 0.0005621600000000, 0.0001442900000000 ] - [ 0.0004265600000000, 0.0004857100000000, -0.0001021700000000 ] - [ 0.0004585100000000, 0.0005136400000000, -0.0000826100000000 ] - [ -0.0598796300000000, -0.0037308600000000, -0.0038726800000000 ] - [ -0.0004137400000000, 0.0003861000000000, -0.0000713000000000 ] - [ 0.0004831700000000, 0.0000170600000000, -0.0003824700000000 ] - [ 0.0001568700000000, 0.0000440900000000, -0.0005201700000000 ] - [ -0.0000678400000000, -0.0001088400000000, 0.0000466000000000 ] - [ -0.0004818200000000, 0.0000702300000000, -0.0000460600000000 ] - [ 0.0004946500000000, -0.0004809300000000, -0.0000981600000000 ] - [ 0.0004053100000000, -0.0005300200000000, -0.0001516400000000 ] - [ 0.0006374700000000, -0.0004698200000000, 0.0001722200000000 ] - [ 0.0004541300000000, -0.0004484500000000, 0.0000370300000000 ] - [ 0.0002999900000000, -0.0001754500000000, 0.0000320100000000 ] - [ 0.0003754200000000, -0.0000761700000000, 0.0003889800000000 ] - [ -0.0001567800000000, -0.0002487200000000, 0.0000542300000000 ] - [ -0.0002995100000000, -0.0001872800000000, -0.0000307300000000 ] - [ -0.0003589100000000, 0.0001747700000000, 0.0000460700000000 ] - [ -0.0003580700000000, 0.0003136800000000, 0.0000392600000000 ] - [ 0.0731371800000000, -0.0026120100000000, 0.0026247200000000 ] - [ 0.0003161300000000, 0.0008421600000000, -0.0004031600000000 ] - [ 0.0021327100000000, 0.0002112000000000, -0.0006473500000000 ] - [ 0.0003026500000000, 0.0002562100000000, 0.0000323400000000 ] - [ 0.0003588500000000, -0.0007888800000000, -0.0004345000000000 ] - [ 0.0010298400000000, -0.0030455700000000, -0.0000477800000000 ] - [ -0.0004275500000000, -0.0008295400000000, 0.0003549800000000 ] - [ -0.0003036000000000, -0.0007647800000000, 0.0004424100000000 ] - [ -0.0005249200000000, 0.0007205500000000, 0.0003083800000000 ] - [ -0.0005245500000000, 0.0009349000000000, 0.0003415600000000 ] - [ 0.0001724900000000, -0.0002548800000000, -0.0000159700000000 ] - [ 0.0002198700000000, -0.0002647300000000, -0.0000116000000000 ] - [ -0.0003355900000000, -0.0001364600000000, -0.0000123100000000 ] - [ -0.0003790100000000, -0.0005136800000000, 0.0000451500000000 ] - [ -0.0013657000000000, 0.0001438100000000, -0.0025771800000000 ] - [ -0.0002806700000000, 0.0002664700000000, 0.0000207200000000 ] - [ 0.0001771300000000, 0.0008492900000000, -0.0004597800000000 ] - [ 0.0001772600000000, 0.0008660400000000, -0.0004972200000000 ] - [ 0.0001017400000000, 0.0002886300000000, -0.0000700100000000 ] - [ 0.0001566900000000, 0.0002327100000000, -0.0000496600000000 ] - [ 0.0001270700000000, -0.0008864600000000, -0.0004996100000000 ] - [ 0.0002140700000000, -0.0008257400000000, -0.0004540000000000 ] - [ -0.0002215500000000, -0.0007225700000000, 0.0004783200000000 ] - [ -0.0001456000000000, -0.0009452100000000, 0.0007481900000000 ] - [ -0.0001909300000000, 0.0007959700000000, 0.0007686200000000 ] - [ -0.0002466900000000, 0.0008963000000000, 0.0004474000000000 ] - [ 0.0007192900000000, 0.0000422700000000, -0.0002342600000000 ] - [ -0.0010193100000000, 0.0011392700000000, 0.0030778700000000 ] - [ -0.0003673200000000, -0.0006918600000000, 0.0001586400000000 ] - [ -0.0003582200000000, 0.0001082600000000, -0.0002453300000000 ] - [ 0.0000741800000000, 0.0000003800000000, 0.0001266400000000 ] - [ -0.0027587100000000, 0.0022221700000000, -0.0033403400000000 ] - [ -0.0017110700000000, -0.0018867900000000, -0.0009284100000000 ] - [ -0.0000017500000000, 0.0001384700000000, -0.0000835100000000 ] - [ 0.0004016800000000, -0.0000053700000000, 0.0003455600000000 ] - [ 0.0003214200000000, -0.0000164500000000, 0.0001594200000000 ] - [ -0.0010140800000000, 0.0018105100000000, 0.0009674300000000 ] - [ 0.0001730000000000, 0.0000444800000000, 0.0000151200000000 ] - [ 0.0000612900000000, 0.0000893100000000, -0.0000001400000000 ] - [ -0.0009565600000000, -0.0020789900000000, 0.0015840000000000 ] - [ -0.0006754500000000, -0.0000559200000000, 0.0002243800000000 ] - [ -0.0006957000000000, 0.0000763800000000, 0.0002276600000000 ] - [ 0.0005546300000000, 0.0000842400000000, -0.0004097900000000 ] - [ 0.0005929400000000, 0.0000523700000000, -0.0003059300000000 ] - [ -0.0004675100000000, 0.0000207100000000, -0.0003941300000000 ] - [ -0.0005730100000000, -0.0001310700000000, -0.0006986300000000 ] - [ -0.0001479400000000, 0.0000764200000000, 0.0001498800000000 ] - [ -0.0000718000000000, -0.0000459400000000, 0.0001090000000000 ] - [ -0.0000762900000000, 0.0000781100000000, -0.0001167300000000 ] - [ -0.0001591300000000, -0.0001048900000000, 0.0000823400000000 ] - [ -0.0005468900000000, 0.0019510900000000, -0.0018621500000000 ] - [ 0.0004205900000000, -0.0000572800000000, 0.0003682200000000 ] - [ -0.0001121600000000, -0.0000010600000000, -0.0000115300000000 ] - [ -0.0001977000000000, -0.0000244900000000, -0.0000251700000000 ] - [ -0.0001582600000000, -0.0000414700000000, -0.0000172800000000 ] - [ -0.0001423600000000, 0.0000716000000000, -0.0000309200000000 ] - [ -0.0006776300000000, 0.0000916700000000, 0.0002723200000000 ] - [ -0.0013511400000000, -0.0017659100000000, -0.0017711100000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003581600000000, -0.0003167700000000, 0.0000647500000000 ] - [ -0.0003468900000000, -0.0005188200000000, -0.0000071800000000 ] - [ 0.0000709900000000, -0.0002012800000000, -0.0000537500000000 ] - [ -0.0022176500000000, 0.0715030400000000, 0.0003191900000000 ] - [ -0.0004473400000000, 0.0002848900000000, 0.0002324300000000 ] - [ -0.0000707500000000, 0.0003862600000000, 0.0001969100000000 ] - [ -0.0000664000000000, 0.0001078700000000, 0.0008045400000000 ] - [ 0.0000135900000000, -0.0000796500000000, 0.0005498700000000 ] - [ -0.0002266400000000, -0.0001872800000000, 0.0001981400000000 ] - [ -0.0002345200000000, -0.0006523000000000, 0.0001958800000000 ] - [ 0.0004964200000000, 0.0006450900000000, -0.0003628900000000 ] - [ 0.0003528200000000, 0.0001313100000000, -0.0001278700000000 ] - [ 0.0001053600000000, 0.0025525300000000, -0.0026193900000000 ] - [ 0.0002726700000000, 0.0002508200000000, -0.0001874100000000 ] - [ -0.0003686200000000, 0.0003963900000000, 0.0000596300000000 ] - [ -0.0003041600000000, 0.0004526400000000, -0.0000409900000000 ] - [ 0.0001314800000000, -0.0001632200000000, -0.0005011700000000 ] - [ 0.0001264900000000, 0.0004476400000000, -0.0002195600000000 ] - [ -0.0001901100000000, 0.0000848500000000, -0.0002053800000000 ] - [ -0.0000171700000000, -0.0000643800000000, 0.0001089300000000 ] - [ 0.0000314100000000, -0.0009406300000000, -0.0002462600000000 ] - [ 0.0002001900000000, -0.0010903500000000, 0.0005257400000000 ] - [ 0.0002371800000000, -0.0004322900000000, -0.0005040700000000 ] - [ 0.0003731300000000, -0.0006530800000000, 0.0001082400000000 ] - [ -0.0004428000000000, -0.0009128000000000, -0.0001534000000000 ] - [ -0.0011983200000000, -0.0010815600000000, -0.0003187100000000 ] - [ 0.0001796700000000, 0.0000382500000000, -0.0000143700000000 ] - [ 0.0000579500000000, -0.0000462800000000, -0.0000496400000000 ] - [ -0.0001583000000000, 0.0011141800000000, -0.0000692100000000 ] - [ -0.0003738300000000, 0.0002634200000000, 0.0001633100000000 ] - [ -0.0000954900000000, -0.0002442000000000, 0.0005218600000000 ] - [ -0.0003433600000000, 0.0005265500000000, 0.0005429900000000 ] - [ 0.0003639600000000, -0.0011794100000000, 0.0002027300000000 ] - [ -0.0006171500000000, -0.0007262800000000, 0.0001938300000000 ] - [ 0.0004570200000000, 0.0004529900000000, -0.0000973600000000 ] - [ 0.0004240700000000, 0.0004959000000000, 0.0001000800000000 ] - [ 0.0003391700000000, 0.0004861300000000, -0.0000508700000000 ] - [ 0.0003110600000000, 0.0005569700000000, -0.0002243000000000 ] - [ 0.0040197700000000, 0.0027302000000000, 0.0022927200000000 ] - [ -0.0004376000000000, 0.0001341100000000, 0.0000151700000000 ] - [ 0.0009382800000000, 0.0001512400000000, 0.0000742600000000 ] - [ 0.0000246500000000, -0.0000634500000000, -0.0005963900000000 ] - [ -0.0000817100000000, -0.0003031900000000, 0.0000927000000000 ] - [ -0.0000775300000000, 0.0002826100000000, -0.0001069400000000 ] - [ 0.0003231800000000, -0.0003733000000000, -0.0001250700000000 ] - [ 0.0003135500000000, -0.0006422600000000, -0.0001911000000000 ] - [ 0.0004730500000000, -0.0003538800000000, -0.0000270100000000 ] - [ 0.0004048000000000, -0.0005400700000000, 0.0000566700000000 ] - [ 0.0003406500000000, -0.0001115400000000, 0.0001032700000000 ] - [ 0.0002459000000000, -0.0001673700000000, -0.0000601500000000 ] - [ -0.0002826600000000, -0.0003073200000000, -0.0000360600000000 ] - [ -0.0003362200000000, -0.0001622000000000, -0.0000327300000000 ] - [ -0.0002256800000000, 0.0002599200000000, -0.0001063500000000 ] - [ -0.0003488800000000, 0.0002476300000000, -0.0000208800000000 ] - [ 0.0041086500000000, -0.0820172400000000, -0.0002647800000000 ] - [ 0.0002484500000000, 0.0009511300000000, -0.0004003700000000 ] - [ 0.0001963200000000, -0.0015042800000000, -0.0002314900000000 ] - [ 0.0002456900000000, 0.0003771500000000, 0.0000338700000000 ] - [ 0.0003013900000000, -0.0008273900000000, -0.0003967800000000 ] - [ -0.0019697800000000, 0.0004731400000000, 0.0000531000000000 ] - [ -0.0002610300000000, -0.0009184700000000, 0.0004569800000000 ] - [ -0.0003260000000000, -0.0007401700000000, 0.0004288900000000 ] - [ -0.0001565300000000, 0.0008730200000000, 0.0005120800000000 ] - [ -0.0003694000000000, 0.0008729100000000, 0.0004287800000000 ] - [ 0.0000913900000000, -0.0003159200000000, -0.0000966700000000 ] - [ 0.0003093100000000, -0.0001541200000000, 0.0000412000000000 ] - [ -0.0003733100000000, 0.0000533000000000, -0.0000714100000000 ] - [ 0.0000187900000000, -0.0002166300000000, 0.0000380200000000 ] - [ -0.0004492600000000, -0.0014837400000000, -0.0000922200000000 ] - [ -0.0002359100000000, 0.0003819100000000, 0.0000219400000000 ] - [ 0.0002254500000000, 0.0008334100000000, -0.0004673600000000 ] - [ 0.0002420600000000, 0.0008333600000000, -0.0004306500000000 ] - [ -0.0000007900000000, 0.0003473500000000, -0.0001791100000000 ] - [ 0.0002722700000000, 0.0002284300000000, 0.0000361700000000 ] - [ 0.0002050800000000, -0.0008894000000000, -0.0004547000000000 ] - [ 0.0002655800000000, -0.0007740200000000, -0.0004549000000000 ] - [ -0.0003683500000000, -0.0004589800000000, 0.0006366900000000 ] - [ -0.0001470400000000, -0.0007375500000000, 0.0003699100000000 ] - [ -0.0002974200000000, 0.0006385000000000, 0.0005871700000000 ] - [ -0.0001955300000000, 0.0009899100000000, 0.0004347900000000 ] - [ 0.0006980400000000, 0.0001373400000000, -0.0001996400000000 ] - [ -0.0011858900000000, 0.0007492700000000, 0.0018523200000000 ] - [ -0.0000043200000000, 0.0002630100000000, -0.0008348500000000 ] - [ -0.0005338900000000, 0.0002370300000000, -0.0002191200000000 ] - [ 0.0000204600000000, 0.0001199000000000, 0.0001209900000000 ] - [ -0.0021541300000000, 0.0007342600000000, -0.0019051000000000 ] - [ 0.0019516500000000, 0.0011254300000000, 0.0004517400000000 ] - [ -0.0002346600000000, 0.0001539700000000, -0.0002344100000000 ] - [ 0.0003998400000000, 0.0001070000000000, 0.0003328900000000 ] - [ 0.0004441400000000, -0.0001497600000000, 0.0003176000000000 ] - [ -0.0027478000000000, 0.0025823200000000, 0.0015444100000000 ] - [ 0.0001506400000000, 0.0002708600000000, -0.0000630300000000 ] - [ 0.0000794700000000, 0.0002404200000000, -0.0000091100000000 ] - [ 0.0018511900000000, 0.0008062200000000, -0.0013699700000000 ] - [ -0.0007035100000000, -0.0000438900000000, 0.0002595300000000 ] - [ -0.0007078800000000, 0.0000653700000000, 0.0002184900000000 ] - [ 0.0006216400000000, -0.0000636800000000, -0.0002299200000000 ] - [ 0.0006727300000000, 0.0000726200000000, -0.0002658200000000 ] - [ -0.0004385800000000, 0.0001634300000000, -0.0003536000000000 ] - [ -0.0004216100000000, -0.0001602400000000, -0.0004180400000000 ] - [ -0.0000645300000000, -0.0000618300000000, 0.0000367000000000 ] - [ 0.0000897700000000, 0.0001032500000000, 0.0001116700000000 ] - [ -0.0000770300000000, 0.0001760000000000, -0.0001052700000000 ] - [ 0.0000073200000000, -0.0001788300000000, 0.0000463000000000 ] - [ -0.0008823300000000, 0.0019871800000000, -0.0025104500000000 ] - [ 0.0005090700000000, 0.0001816400000000, 0.0004274400000000 ] - [ -0.0000398600000000, 0.0001778200000000, -0.0000343400000000 ] - [ -0.0000636300000000, -0.0001364100000000, -0.0000144800000000 ] - [ -0.0000224400000000, -0.0000711700000000, -0.0000256500000000 ] - [ -0.0000409300000000, 0.0000838100000000, 0.0000048100000000 ] - [ -0.0006842500000000, 0.0002273100000000, 0.0003099300000000 ] - [ 0.0001706500000000, 0.0008164500000000, 0.0018514200000000 ]- atom: 55 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004124600000000, -0.0005215500000000, -0.0000480200000000 ] - [ -0.0004254200000000, -0.0003174500000000, 0.0000263400000000 ] - [ 0.0001056600000000, 0.0002030600000000, -0.0000359300000000 ] - [ 0.0018942300000000, -0.0685370900000000, -0.0002898700000000 ] - [ -0.0001378000000000, 0.0007123100000000, 0.0001336400000000 ] - [ -0.0005188400000000, 0.0006128300000000, 0.0001685500000000 ] - [ -0.0002281400000000, -0.0001067700000000, 0.0002046100000000 ] - [ -0.0003085500000000, 0.0000808400000000, 0.0004599800000000 ] - [ -0.0003624800000000, -0.0008140800000000, 0.0001696100000000 ] - [ -0.0003514800000000, -0.0003432000000000, 0.0001700300000000 ] - [ 0.0002734800000000, 0.0001817500000000, 0.0003507300000000 ] - [ 0.0004190600000000, 0.0007071400000000, 0.0001092300000000 ] - [ 0.0004547600000000, -0.0015639000000000, 0.0025527800000000 ] - [ 0.0003133700000000, 0.0007468200000000, -0.0001773300000000 ] - [ -0.0004035400000000, 0.0004407900000000, -0.0000400400000000 ] - [ -0.0004695600000000, 0.0003842000000000, 0.0000610600000000 ] - [ 0.0001639500000000, 0.0001640500000000, -0.0005079700000000 ] - [ 0.0001743900000000, -0.0004547200000000, -0.0007941100000000 ] - [ 0.0000178500000000, -0.0000863200000000, 0.0002958100000000 ] - [ -0.0001565200000000, 0.0000654000000000, -0.0000198100000000 ] - [ 0.0005553900000000, -0.0000531800000000, -0.0001177000000000 ] - [ 0.0003886200000000, 0.0000969500000000, -0.0008850900000000 ] - [ 0.0005353200000000, -0.0004034100000000, 0.0004856400000000 ] - [ 0.0004003600000000, -0.0001765300000000, -0.0001228100000000 ] - [ -0.0003307500000000, 0.0000783800000000, 0.0001723100000000 ] - [ 0.0004242800000000, 0.0002435200000000, 0.0003405700000000 ] - [ -0.0000061500000000, -0.0000383700000000, -0.0000749900000000 ] - [ 0.0001158000000000, 0.0000463900000000, -0.0000393200000000 ] - [ -0.0004260900000000, -0.0001203800000000, 0.0004389700000000 ] - [ -0.0002118300000000, 0.0007342000000000, 0.0002029000000000 ] - [ -0.0002003500000000, 0.0002451900000000, 0.0004875100000000 ] - [ 0.0000470200000000, -0.0005320800000000, 0.0004649100000000 ] - [ -0.0009534300000000, 0.0001871500000000, 0.0001629600000000 ] - [ 0.0000303000000000, -0.0002713200000000, 0.0001739400000000 ] - [ 0.0003142300000000, 0.0003835700000000, 0.0000786800000000 ] - [ 0.0003460400000000, 0.0003403600000000, -0.0001202200000000 ] - [ 0.0002459800000000, 0.0005103900000000, -0.0003158000000000 ] - [ 0.0002740100000000, 0.0004386300000000, -0.0001420900000000 ] - [ -0.0050428700000000, -0.0019140600000000, -0.0022835600000000 ] - [ -0.0003354600000000, 0.0007037300000000, 0.0000043900000000 ] - [ -0.0006484300000000, -0.0001521500000000, -0.0010868400000000 ] - [ 0.0002702400000000, 0.0000632700000000, -0.0004135300000000 ] - [ -0.0000921500000000, 0.0003045400000000, -0.0000046100000000 ] - [ -0.0000929700000000, -0.0002845100000000, 0.0001971400000000 ] - [ 0.0002618900000000, -0.0006239800000000, -0.0002411200000000 ] - [ 0.0002717900000000, -0.0003535100000000, -0.0001751300000000 ] - [ 0.0002973200000000, -0.0004830000000000, 0.0000071100000000 ] - [ 0.0003668500000000, -0.0002964000000000, -0.0000766900000000 ] - [ 0.0001904100000000, -0.0003709700000000, -0.0000803800000000 ] - [ 0.0002847000000000, -0.0003136000000000, 0.0000802500000000 ] - [ -0.0002497400000000, -0.0001744600000000, 0.0000129700000000 ] - [ -0.0001946800000000, -0.0003200900000000, 0.0000095500000000 ] - [ -0.0003056200000000, 0.0002210600000000, 0.0000828900000000 ] - [ -0.0001821800000000, 0.0002341300000000, -0.0000035000000000 ] - [ -0.0028438800000000, 0.0805860800000000, -0.0009725200000000 ] - [ 0.0002718800000000, 0.0007089300000000, -0.0004857600000000 ] - [ 0.0003337200000000, 0.0019945300000000, 0.0002038800000000 ] - [ 0.0002856900000000, 0.0001036500000000, -0.0000106400000000 ] - [ 0.0002182100000000, -0.0008316500000000, -0.0004887100000000 ] - [ 0.0024861200000000, -0.0020070100000000, -0.0009371300000000 ] - [ -0.0002583500000000, -0.0007420000000000, 0.0004288200000000 ] - [ -0.0001941900000000, -0.0009224200000000, 0.0004566400000000 ] - [ -0.0003645800000000, 0.0007882000000000, 0.0003730300000000 ] - [ -0.0001494500000000, 0.0007878200000000, 0.0004571200000000 ] - [ 0.0004414200000000, -0.0001642800000000, 0.0001208900000000 ] - [ 0.0002220300000000, -0.0003276900000000, -0.0000174700000000 ] - [ -0.0001572600000000, -0.0005362900000000, 0.0000485200000000 ] - [ -0.0005503000000000, -0.0002632100000000, -0.0000618200000000 ] - [ -0.0000483800000000, 0.0019672700000000, 0.0000486900000000 ] - [ -0.0002952800000000, 0.0000988600000000, -0.0000458400000000 ] - [ 0.0002951200000000, 0.0008282400000000, -0.0004180600000000 ] - [ 0.0002789100000000, 0.0008284500000000, -0.0004546400000000 ] - [ 0.0005339000000000, 0.0001322500000000, 0.0002034700000000 ] - [ 0.0002593500000000, 0.0002529100000000, -0.0000125600000000 ] - [ 0.0003154100000000, -0.0007721900000000, -0.0004304100000000 ] - [ 0.0002550900000000, -0.0008882600000000, -0.0004305200000000 ] - [ -0.0001510000000000, -0.0012049400000000, 0.0002481600000000 ] - [ -0.0003748000000000, -0.0009233700000000, 0.0005133800000000 ] - [ -0.0002257200000000, 0.0010246800000000, 0.0002960800000000 ] - [ -0.0003253300000000, 0.0006708700000000, 0.0004509300000000 ] - [ 0.0006444800000000, -0.0001382900000000, -0.0002845600000000 ] - [ 0.0025289100000000, -0.0007423400000000, -0.0023438100000000 ] - [ -0.0007866900000000, -0.0002647300000000, 0.0002148800000000 ] - [ -0.0002519600000000, -0.0002393800000000, -0.0004065400000000 ] - [ -0.0000088000000000, -0.0001203800000000, 0.0000986500000000 ] - [ 0.0021585200000000, -0.0007271500000000, 0.0021291600000000 ] - [ -0.0019668900000000, -0.0011222400000000, -0.0006732100000000 ] - [ 0.0002233000000000, -0.0001566900000000, 0.0000142400000000 ] - [ 0.0003864900000000, -0.0001077500000000, 0.0002919200000000 ] - [ 0.0003420100000000, 0.0001515200000000, 0.0003078800000000 ] - [ 0.0027575000000000, -0.0025855300000000, -0.0015521000000000 ] - [ -0.0001520100000000, -0.0002737300000000, 0.0000626800000000 ] - [ -0.0000795400000000, -0.0002413400000000, 0.0000089700000000 ] - [ -0.0018436900000000, -0.0008001400000000, 0.0013617500000000 ] - [ -0.0006399300000000, 0.0000441200000000, 0.0002257700000000 ] - [ -0.0006349300000000, -0.0000664400000000, 0.0002664600000000 ] - [ 0.0007221700000000, 0.0000646500000000, -0.0002544300000000 ] - [ 0.0006709700000000, -0.0000734000000000, -0.0002186000000000 ] - [ -0.0003476800000000, -0.0001643900000000, -0.0002713000000000 ] - [ -0.0003641800000000, 0.0001608000000000, -0.0002057700000000 ] - [ 0.0000780600000000, 0.0000615300000000, 0.0001834700000000 ] - [ -0.0000774000000000, -0.0001037600000000, 0.0001083500000000 ] - [ 0.0000647400000000, -0.0001767500000000, -0.0001147700000000 ] - [ -0.0000189700000000, 0.0001800900000000, -0.0002676800000000 ] - [ 0.0016723800000000, -0.0019836900000000, 0.0031407900000000 ] - [ 0.0002771300000000, -0.0001831000000000, 0.0001969100000000 ] - [ 0.0000404400000000, -0.0001788100000000, 0.0000345400000000 ] - [ 0.0000645500000000, 0.0001375400000000, 0.0000144900000000 ] - [ 0.0000228900000000, 0.0000715500000000, 0.0000255200000000 ] - [ 0.0000418000000000, -0.0000848300000000, -0.0000045100000000 ] - [ -0.0006589400000000, -0.0002279800000000, 0.0001748600000000 ] - [ -0.0015128100000000, -0.0008019400000000, -0.0013561300000000 ]- atom: 55 displacement: [ -0.0043455029786619, 0.0000000000000000, 0.0090064756626797 ] forces: - [ -0.0003893400000000, -0.0003566500000000, -0.0000181300000000 ] - [ -0.0003668000000000, -0.0004543800000000, -0.0000152700000000 ] - [ 0.0000850500000000, -0.0000440900000000, -0.0000515500000000 ] - [ 0.0016162500000000, 0.0044482900000000, 0.0010280800000000 ] - [ -0.0003116100000000, 0.0005141900000000, 0.0001453300000000 ] - [ -0.0002931400000000, 0.0005260700000000, 0.0002122900000000 ] - [ -0.0003576300000000, -0.0000083600000000, 0.0001913600000000 ] - [ -0.0001126600000000, -0.0000330800000000, 0.0004892300000000 ] - [ -0.0002345800000000, -0.0004687300000000, 0.0001671000000000 ] - [ -0.0003004300000000, -0.0005387000000000, 0.0001889600000000 ] - [ 0.0004661700000000, 0.0011712900000000, -0.0008164100000000 ] - [ 0.0003850700000000, 0.0003316000000000, -0.0000322800000000 ] - [ -0.0059815900000000, -0.0020975400000000, 0.0649078300000000 ] - [ 0.0002614600000000, 0.0004346300000000, -0.0001715400000000 ] - [ -0.0004199400000000, 0.0003611400000000, -0.0000315800000000 ] - [ -0.0003403000000000, 0.0004274000000000, -0.0000233400000000 ] - [ 0.0001154800000000, -0.0000634800000000, -0.0005063500000000 ] - [ 0.0002040600000000, 0.0004143000000000, -0.0011632800000000 ] - [ -0.0000809700000000, -0.0000130200000000, 0.0001618300000000 ] - [ -0.0000624800000000, -0.0000087500000000, 0.0000745300000000 ] - [ 0.0000710100000000, -0.0005704100000000, -0.0001176400000000 ] - [ -0.0001614100000000, -0.0001025100000000, -0.0000914800000000 ] - [ 0.0003628600000000, -0.0005231600000000, -0.0000621100000000 ] - [ 0.0002884400000000, -0.0010338200000000, -0.0006947700000000 ] - [ -0.0004138800000000, -0.0001317000000000, 0.0005021300000000 ] - [ -0.0006758500000000, -0.0008421700000000, 0.0005334300000000 ] - [ 0.0000850800000000, -0.0000054700000000, -0.0000533600000000 ] - [ 0.0000917000000000, -0.0000121700000000, -0.0000397600000000 ] - [ 0.0002490200000000, 0.0003110100000000, -0.0002100600000000 ] - [ -0.0003067100000000, 0.0004408400000000, 0.0001851200000000 ] - [ -0.0001199600000000, -0.0000573300000000, 0.0005213200000000 ] - [ -0.0000335500000000, 0.0003891200000000, 0.0007901100000000 ] - [ 0.0000790300000000, -0.0008853000000000, 0.0002233000000000 ] - [ 0.0002502000000000, 0.0001238900000000, 0.0001185200000000 ] - [ 0.0003125200000000, 0.0003525200000000, 0.0000790100000000 ] - [ 0.0003428400000000, 0.0004718000000000, 0.0000874700000000 ] - [ 0.0003499300000000, 0.0004545500000000, -0.0002889800000000 ] - [ 0.0003729700000000, 0.0005737800000000, -0.0002456900000000 ] - [ -0.0168792400000000, 0.0000069100000000, -0.0008541000000000 ] - [ -0.0003961700000000, 0.0003843900000000, 0.0000677900000000 ] - [ -0.0002683100000000, -0.0000634700000000, -0.0009390000000000 ] - [ 0.0001640700000000, -0.0000506100000000, -0.0005159900000000 ] - [ -0.0000653300000000, -0.0000907800000000, 0.0000383300000000 ] - [ 0.0003415500000000, 0.0000947400000000, -0.0008076000000000 ] - [ 0.0003569300000000, -0.0005018200000000, -0.0002666200000000 ] - [ 0.0003278400000000, -0.0005247500000000, -0.0001920500000000 ] - [ 0.0003371700000000, -0.0004114600000000, 0.0000654600000000 ] - [ 0.0003888500000000, -0.0004258800000000, 0.0000212000000000 ] - [ 0.0002448800000000, -0.0001865100000000, 0.0000461600000000 ] - [ 0.0001567700000000, -0.0002994200000000, 0.0005667700000000 ] - [ -0.0001275900000000, -0.0002302800000000, 0.0000878600000000 ] - [ -0.0002838500000000, -0.0002198300000000, 0.0000029100000000 ] - [ -0.0002093800000000, 0.0002356300000000, 0.0000325800000000 ] - [ -0.0002483200000000, 0.0002023800000000, -0.0000049800000000 ] - [ 0.0294256700000000, -0.0002457700000000, -0.0706073900000000 ] - [ 0.0002487800000000, 0.0008742500000000, -0.0004533800000000 ] - [ 0.0002875600000000, 0.0005614500000000, -0.0016581200000000 ] - [ 0.0002695400000000, 0.0002762800000000, 0.0000137700000000 ] - [ 0.0002965500000000, -0.0008539600000000, -0.0005584300000000 ] - [ 0.0002426600000000, -0.0022293000000000, -0.0018078200000000 ] - [ -0.0002539200000000, -0.0008176400000000, 0.0004228600000000 ] - [ -0.0002787100000000, -0.0008146400000000, 0.0004198800000000 ] - [ -0.0002841400000000, 0.0007953700000000, 0.0004214900000000 ] - [ -0.0002539400000000, 0.0008134200000000, 0.0004361300000000 ] - [ 0.0002769600000000, -0.0001809900000000, 0.0000473700000000 ] - [ 0.0002636700000000, -0.0002072600000000, 0.0000106500000000 ] - [ -0.0002910100000000, -0.0001411500000000, -0.0001723300000000 ] - [ -0.0002980900000000, -0.0003878600000000, -0.0003053200000000 ] - [ -0.0030878600000000, 0.0001249900000000, -0.0009831200000000 ] - [ -0.0002608100000000, 0.0002700200000000, -0.0000120900000000 ] - [ 0.0002731000000000, 0.0008495300000000, -0.0004008900000000 ] - [ 0.0002393000000000, 0.0008239700000000, -0.0004169500000000 ] - [ 0.0004194800000000, 0.0001523100000000, 0.0001645100000000 ] - [ 0.0002285600000000, 0.0001873000000000, 0.0000220600000000 ] - [ 0.0002534500000000, -0.0008441300000000, -0.0004303900000000 ] - [ 0.0002502700000000, -0.0008175000000000, -0.0004391700000000 ] - [ -0.0002763000000000, -0.0006078700000000, 0.0005633100000000 ] - [ -0.0004867600000000, -0.0009441700000000, 0.0009894800000000 ] - [ -0.0005242200000000, 0.0006836900000000, 0.0007080300000000 ] - [ -0.0002583800000000, 0.0008669100000000, 0.0004360900000000 ] - [ 0.0006718700000000, 0.0000581900000000, -0.0002344700000000 ] - [ -0.0024717600000000, 0.0012942200000000, 0.0038939500000000 ] - [ -0.0009739500000000, -0.0009613600000000, 0.0006355200000000 ] - [ -0.0004233800000000, 0.0000500300000000, -0.0002711600000000 ] - [ 0.0000154600000000, 0.0000372200000000, 0.0001003900000000 ] - [ 0.0008295600000000, -0.0006540200000000, -0.0002256200000000 ] - [ 0.0009125700000000, 0.0007683800000000, -0.0000452100000000 ] - [ -0.0001215500000000, 0.0000904800000000, -0.0001277700000000 ] - [ 0.0004087800000000, 0.0000473500000000, 0.0003265700000000 ] - [ 0.0004318300000000, -0.0000829200000000, 0.0003135800000000 ] - [ -0.0023694200000000, 0.0028491800000000, 0.0009685800000000 ] - [ 0.0001044200000000, 0.0000845400000000, -0.0000217700000000 ] - [ -0.0000143700000000, 0.0000704700000000, -0.0000049700000000 ] - [ -0.0027945200000000, -0.0034032300000000, 0.0014802700000000 ] - [ -0.0005270300000000, 0.0001251500000000, 0.0003358100000000 ] - [ -0.0006786500000000, 0.0000110700000000, 0.0002377100000000 ] - [ 0.0006909700000000, 0.0000317600000000, -0.0003178900000000 ] - [ 0.0006673800000000, 0.0000029300000000, -0.0002763800000000 ] - [ -0.0004193300000000, 0.0000095200000000, -0.0003745200000000 ] - [ -0.0004253500000000, -0.0000584300000000, -0.0004786400000000 ] - [ -0.0001018200000000, 0.0000293300000000, 0.0002144700000000 ] - [ -0.0000531100000000, -0.0000125500000000, 0.0001336600000000 ] - [ -0.0000609800000000, 0.0000579800000000, -0.0001233500000000 ] - [ -0.0001031900000000, -0.0000728100000000, 0.0000069500000000 ] - [ 0.0012907800000000, -0.0022427200000000, 0.0017421400000000 ] - [ 0.0003958300000000, 0.0000494800000000, 0.0003287100000000 ] - [ 0.0000373100000000, -0.0000011900000000, 0.0000264000000000 ] - [ 0.0000261800000000, -0.0000425900000000, 0.0000226000000000 ] - [ 0.0000358600000000, -0.0000158900000000, 0.0000360400000000 ] - [ 0.0000111700000000, 0.0000483900000000, 0.0000095100000000 ] - [ -0.0007057900000000, -0.0000228200000000, 0.0002537900000000 ] - [ 0.0004266300000000, 0.0022527900000000, 0.0017027800000000 ]- atom: 55 displacement: [ 0.0043455029786619, 0.0000000000000000, -0.0090064756626797 ] forces: - [ -0.0003817900000000, -0.0004802700000000, 0.0000363400000000 ] - [ -0.0004050800000000, -0.0003832900000000, 0.0000343200000000 ] - [ 0.0000907900000000, 0.0000448900000000, -0.0000381600000000 ] - [ -0.0014242700000000, -0.0047091500000000, -0.0011530300000000 ] - [ -0.0002752800000000, 0.0004818400000000, 0.0002202000000000 ] - [ -0.0002932800000000, 0.0004708000000000, 0.0001538600000000 ] - [ 0.0000588100000000, 0.0000109500000000, 0.0008156200000000 ] - [ -0.0001818400000000, 0.0000327200000000, 0.0005203900000000 ] - [ -0.0003509600000000, -0.0005269000000000, 0.0001998500000000 ] - [ -0.0002852800000000, -0.0004583600000000, 0.0001771700000000 ] - [ 0.0003027100000000, -0.0003274500000000, 0.0007999700000000 ] - [ 0.0003867000000000, 0.0005040900000000, 0.0000132000000000 ] - [ 0.0066803500000000, 0.0031221100000000, -0.0679264200000000 ] - [ 0.0003244000000000, 0.0005604200000000, -0.0001940000000000 ] - [ -0.0003534600000000, 0.0004770500000000, 0.0000522500000000 ] - [ -0.0004320000000000, 0.0004090600000000, 0.0000433100000000 ] - [ 0.0001791200000000, 0.0000621400000000, -0.0005030500000000 ] - [ 0.0000933100000000, -0.0004157600000000, 0.0001506400000000 ] - [ -0.0000911500000000, 0.0000132200000000, -0.0000722300000000 ] - [ -0.0001113000000000, 0.0000084500000000, 0.0000147300000000 ] - [ 0.0005119300000000, -0.0004298200000000, -0.0002461600000000 ] - [ 0.0007468300000000, -0.0008924400000000, -0.0002693700000000 ] - [ 0.0004081400000000, -0.0003152900000000, 0.0000400800000000 ] - [ 0.0004826600000000, 0.0001913500000000, 0.0006733100000000 ] - [ -0.0003599000000000, -0.0007060100000000, -0.0004814600000000 ] - [ -0.0001012900000000, 0.0000074800000000, -0.0005175800000000 ] - [ 0.0000887900000000, 0.0000063600000000, -0.0000353300000000 ] - [ 0.0000820700000000, 0.0000116400000000, -0.0000490400000000 ] - [ -0.0008298300000000, 0.0006898600000000, 0.0005810800000000 ] - [ -0.0002801200000000, 0.0005539400000000, 0.0001809900000000 ] - [ -0.0001750600000000, 0.0000559000000000, 0.0004885200000000 ] - [ -0.0002629700000000, -0.0003946900000000, 0.0002183200000000 ] - [ -0.0006625600000000, -0.0001133600000000, 0.0001433700000000 ] - [ -0.0008389600000000, -0.0011236000000000, 0.0002476500000000 ] - [ 0.0004591700000000, 0.0004847100000000, -0.0000983300000000 ] - [ 0.0004289400000000, 0.0003643400000000, -0.0001071600000000 ] - [ 0.0002358500000000, 0.0005422000000000, -0.0000770000000000 ] - [ 0.0002122600000000, 0.0004219300000000, -0.0001201900000000 ] - [ 0.0159920300000000, 0.0008207200000000, 0.0009803700000000 ] - [ -0.0003765300000000, 0.0004511500000000, -0.0000479900000000 ] - [ 0.0005641600000000, 0.0000641300000000, -0.0000704100000000 ] - [ 0.0001300600000000, 0.0000502300000000, -0.0004943100000000 ] - [ -0.0001083600000000, 0.0000887800000000, 0.0000501000000000 ] - [ -0.0005179200000000, -0.0000956200000000, 0.0008954000000000 ] - [ 0.0002284100000000, -0.0004940900000000, -0.0000991400000000 ] - [ 0.0002579900000000, -0.0004725500000000, -0.0001740100000000 ] - [ 0.0004348400000000, -0.0004248200000000, -0.0000853500000000 ] - [ 0.0003832100000000, -0.0004116700000000, -0.0000407300000000 ] - [ 0.0002863200000000, -0.0002935400000000, -0.0000221600000000 ] - [ 0.0003728400000000, -0.0001817900000000, -0.0005418900000000 ] - [ -0.0004019000000000, -0.0002522200000000, -0.0001100800000000 ] - [ -0.0002479500000000, -0.0002614500000000, -0.0000262100000000 ] - [ -0.0003195400000000, 0.0002458200000000, -0.0000566900000000 ] - [ -0.0002825600000000, 0.0002787500000000, -0.0000190600000000 ] - [ -0.0289730800000000, 0.0021296300000000, 0.0724580300000000 ] - [ 0.0002714700000000, 0.0007872300000000, -0.0004322000000000 ] - [ 0.0002164400000000, -0.0000859600000000, 0.0015920200000000 ] - [ 0.0002617600000000, 0.0002059000000000, 0.0000095500000000 ] - [ 0.0002237300000000, -0.0008072700000000, -0.0003270600000000 ] - [ 0.0002994900000000, 0.0005988100000000, 0.0009086100000000 ] - [ -0.0002667800000000, -0.0008441300000000, 0.0004627000000000 ] - [ -0.0002421200000000, -0.0008469700000000, 0.0004657900000000 ] - [ -0.0002371500000000, 0.0008653200000000, 0.0004643900000000 ] - [ -0.0002664400000000, 0.0008482100000000, 0.0004502100000000 ] - [ 0.0002541400000000, -0.0003004700000000, -0.0000235000000000 ] - [ 0.0002677400000000, -0.0002737500000000, 0.0000133000000000 ] - [ -0.0002408100000000, -0.0003383900000000, 0.0001481900000000 ] - [ -0.0002333500000000, -0.0000938200000000, 0.0002826200000000 ] - [ 0.0026118000000000, 0.0003583200000000, 0.0009414600000000 ] - [ -0.0002703900000000, 0.0002122800000000, -0.0000113100000000 ] - [ 0.0002474900000000, 0.0008119400000000, -0.0004847800000000 ] - [ 0.0002810800000000, 0.0008380900000000, -0.0004683200000000 ] - [ 0.0001117800000000, 0.0003283100000000, -0.0001407400000000 ] - [ 0.0003021800000000, 0.0002940300000000, 0.0000010300000000 ] - [ 0.0002665800000000, -0.0008182100000000, -0.0004549400000000 ] - [ 0.0002702500000000, -0.0008440700000000, -0.0004464700000000 ] - [ -0.0002438600000000, -0.0010521300000000, 0.0003228700000000 ] - [ -0.0000320300000000, -0.0007159500000000, -0.0001050000000000 ] - [ 0.0000042300000000, 0.0009768900000000, 0.0001741100000000 ] - [ -0.0002620400000000, 0.0007959200000000, 0.0004493100000000 ] - [ 0.0006710200000000, -0.0000573700000000, -0.0002495200000000 ] - [ 0.0037973900000000, -0.0012860200000000, -0.0043551400000000 ] - [ 0.0001772400000000, 0.0009397200000000, -0.0012460900000000 ] - [ -0.0003634200000000, -0.0000497200000000, -0.0003543100000000 ] - [ -0.0000031700000000, -0.0000364600000000, 0.0001191700000000 ] - [ -0.0008174900000000, 0.0006487700000000, 0.0004377200000000 ] - [ -0.0009214200000000, -0.0007644200000000, -0.0001852400000000 ] - [ 0.0001079400000000, -0.0000897400000000, -0.0000924700000000 ] - [ 0.0003780600000000, -0.0000466000000000, 0.0002986000000000 ] - [ 0.0003550100000000, 0.0000829500000000, 0.0003121000000000 ] - [ 0.0023841100000000, -0.0028752600000000, -0.0009766500000000 ] - [ -0.0001027500000000, -0.0000817200000000, 0.0000208900000000 ] - [ 0.0000148400000000, -0.0000690100000000, 0.0000045100000000 ] - [ 0.0028243500000000, 0.0034375400000000, -0.0014953900000000 ] - [ -0.0008162100000000, -0.0001265000000000, 0.0001489000000000 ] - [ -0.0006646400000000, -0.0000108600000000, 0.0002467800000000 ] - [ 0.0006519000000000, -0.0000321200000000, -0.0001670900000000 ] - [ 0.0006758300000000, -0.0000027100000000, -0.0002084700000000 ] - [ -0.0003677800000000, -0.0000092000000000, -0.0002513700000000 ] - [ -0.0003606500000000, 0.0000586000000000, -0.0001453800000000 ] - [ 0.0001141000000000, -0.0000307800000000, 0.0000048300000000 ] - [ 0.0000655100000000, 0.0000130600000000, 0.0000866300000000 ] - [ 0.0000471600000000, -0.0000567400000000, -0.0000969600000000 ] - [ 0.0000921300000000, 0.0000732500000000, -0.0002283900000000 ] - [ -0.0005061600000000, 0.0022577300000000, -0.0011345100000000 ] - [ 0.0003913300000000, -0.0000482300000000, 0.0002978900000000 ] - [ -0.0000369000000000, 0.0000017000000000, -0.0000262700000000 ] - [ -0.0000260400000000, 0.0000425300000000, -0.0000225500000000 ] - [ -0.0000356700000000, 0.0000149000000000, -0.0000359900000000 ] - [ -0.0000113000000000, -0.0000481600000000, -0.0000095200000000 ] - [ -0.0006378000000000, 0.0000237600000000, 0.0002317500000000 ] - [ -0.0017701600000000, -0.0022655600000000, -0.0012328300000000 ]- atom: 81 displacement: [ 0.0099999944810785, 0.0000000000000000, 0.0000105061125226 ] forces: - [ -0.0004546300000000, -0.0003404200000000, -0.0000383600000000 ] - [ -0.0005260500000000, -0.0006260400000000, -0.0002159300000000 ] - [ 0.0043102800000000, 0.0000000000000000, -0.0039449100000000 ] - [ 0.0001543000000000, 0.0000000000000000, -0.0000434000000000 ] - [ -0.0002474800000000, 0.0003613500000000, 0.0000807900000000 ] - [ -0.0003122100000000, 0.0004417000000000, 0.0001462400000000 ] - [ -0.0000796900000000, 0.0000881100000000, 0.0005949000000000 ] - [ -0.0000796900000000, -0.0000881100000000, 0.0005949000000000 ] - [ -0.0003122100000000, -0.0004417000000000, 0.0001462400000000 ] - [ -0.0002474800000000, -0.0003613500000000, 0.0000807900000000 ] - [ 0.0004495500000000, 0.0004514100000000, 0.0000780700000000 ] - [ -0.0001503400000000, -0.0013532400000000, 0.0012463700000000 ] - [ 0.0004224700000000, 0.0004799800000000, -0.0001202700000000 ] - [ 0.0008897100000000, 0.0003766100000000, 0.0012370600000000 ] - [ -0.0005260500000000, 0.0006260400000000, -0.0002159300000000 ] - [ -0.0004546300000000, 0.0003404200000000, -0.0000383600000000 ] - [ -0.0001178200000000, 0.0000000000000000, 0.0007617100000000 ] - [ 0.0001489000000000, 0.0000000000000000, -0.0004997200000000 ] - [ -0.0001405300000000, 0.0000716100000000, 0.0000575400000000 ] - [ -0.0001405300000000, -0.0000716100000000, 0.0000575400000000 ] - [ 0.0008897100000000, -0.0003766100000000, 0.0012370600000000 ] - [ 0.0004224700000000, -0.0004799800000000, -0.0001202700000000 ] - [ -0.0001503400000000, 0.0013532400000000, 0.0012463700000000 ] - [ 0.0004495500000000, -0.0004514100000000, 0.0000780700000000 ] - [ -0.0007399500000000, -0.0004514000000000, -0.0001189300000000 ] - [ -0.0003698400000000, -0.0003265100000000, 0.0000872200000000 ] - [ -0.0000263300000000, 0.0000265600000000, -0.0001116100000000 ] - [ -0.0000263300000000, -0.0000265600000000, -0.0001116100000000 ] - [ -0.0003375800000000, 0.0004074800000000, 0.0001861200000000 ] - [ -0.0000574400000000, 0.0003611400000000, -0.0000653400000000 ] - [ -0.0003414300000000, 0.0000000000000000, 0.0004296700000000 ] - [ -0.0001971200000000, 0.0000000000000000, 0.0004785900000000 ] - [ -0.0000574400000000, -0.0003611400000000, -0.0000653400000000 ] - [ -0.0003375800000000, -0.0004074800000000, 0.0001861200000000 ] - [ 0.0002331000000000, 0.0004000900000000, -0.0000957200000000 ] - [ 0.0003227500000000, 0.0004044900000000, -0.0000459300000000 ] - [ 0.0001185800000000, 0.0004725000000000, -0.0002699500000000 ] - [ 0.0001777400000000, 0.0004970700000000, -0.0002280400000000 ] - [ -0.0003698400000000, 0.0003265100000000, 0.0000872200000000 ] - [ -0.0007399500000000, 0.0004514000000000, -0.0001189300000000 ] - [ -0.0000101500000000, -0.0000147200000000, -0.0005683600000000 ] - [ -0.0000101500000000, 0.0000147200000000, -0.0005683600000000 ] - [ -0.0000115800000000, 0.0000000000000000, -0.0008977200000000 ] - [ -0.0001078400000000, 0.0000000000000000, 0.0000353700000000 ] - [ 0.0001777400000000, -0.0004970700000000, -0.0002280400000000 ] - [ 0.0001185800000000, -0.0004725000000000, -0.0002699500000000 ] - [ 0.0003227500000000, -0.0004044900000000, -0.0000459300000000 ] - [ 0.0002331000000000, -0.0004000900000000, -0.0000957200000000 ] - [ 0.0014989900000000, -0.0017401200000000, -0.0026807800000000 ] - [ 0.0002416100000000, -0.0002713000000000, -0.0000037900000000 ] - [ -0.0002103300000000, -0.0003836100000000, 0.0000095400000000 ] - [ -0.0001848500000000, -0.0000070000000000, 0.0004339900000000 ] - [ -0.0001848500000000, 0.0000070000000000, 0.0004339900000000 ] - [ -0.0002103300000000, 0.0003836100000000, 0.0000095400000000 ] - [ 0.0002127700000000, 0.0008576700000000, -0.0004651400000000 ] - [ 0.0019527300000000, -0.0010349000000000, -0.0031114200000000 ] - [ 0.0002416100000000, 0.0002713000000000, -0.0000037900000000 ] - [ 0.0014989900000000, 0.0017401200000000, -0.0026807800000000 ] - [ 0.0019527300000000, 0.0010349000000000, -0.0031114200000000 ] - [ 0.0002127700000000, -0.0008576700000000, -0.0004651400000000 ] - [ -0.0002362500000000, -0.0008674300000000, 0.0004464900000000 ] - [ -0.0002567400000000, -0.0008626700000000, 0.0006043300000000 ] - [ -0.0002567400000000, 0.0008626700000000, 0.0006043300000000 ] - [ -0.0002362500000000, 0.0008674300000000, 0.0004464900000000 ] - [ 0.0003420700000000, -0.0002126100000000, 0.0000547300000000 ] - [ 0.0003179000000000, -0.0002095400000000, 0.0000411400000000 ] - [ -0.0002483100000000, -0.0002995400000000, -0.0000041700000000 ] - [ -0.0002535100000000, -0.0002717600000000, -0.0000285300000000 ] - [ -0.0002535100000000, 0.0002717600000000, -0.0000285300000000 ] - [ -0.0002483100000000, 0.0002995400000000, -0.0000041700000000 ] - [ 0.0003764200000000, 0.0007806300000000, -0.0003653000000000 ] - [ 0.0003383800000000, 0.0008317100000000, -0.0004094000000000 ] - [ 0.0003179000000000, 0.0002095400000000, 0.0000411400000000 ] - [ 0.0003420700000000, 0.0002126100000000, 0.0000547300000000 ] - [ 0.0003383800000000, -0.0008317100000000, -0.0004094000000000 ] - [ 0.0003764200000000, -0.0007806300000000, -0.0003653000000000 ] - [ 0.0004220100000000, 0.0000157700000000, 0.0019958100000000 ] - [ -0.0002539800000000, -0.0008434300000000, 0.0004078400000000 ] - [ -0.0002539800000000, 0.0008434300000000, 0.0004078400000000 ] - [ 0.0004220100000000, -0.0000157700000000, 0.0019958100000000 ] - [ -0.0129141000000000, 0.0000000000000000, 0.0063512600000000 ] - [ 0.0006247000000000, 0.0000000000000000, -0.0002409600000000 ] - [ -0.0004931200000000, -0.0000661400000000, -0.0003591900000000 ] - [ -0.0004931200000000, 0.0000661400000000, -0.0003591900000000 ] - [ 0.0000989300000000, 0.0000000000000000, -0.0003483000000000 ] - [ -0.0000509600000000, 0.0000000000000000, 0.0000836600000000 ] - [ -0.0000270300000000, -0.0001523100000000, -0.0002831700000000 ] - [ -0.0000270300000000, 0.0001523100000000, -0.0002831700000000 ] - [ 0.0011252800000000, 0.0000000000000000, 0.0005065600000000 ] - [ 0.0004051900000000, 0.0000000000000000, 0.0002916700000000 ] - [ 0.0000774300000000, 0.0002394100000000, -0.0002322500000000 ] - [ 0.0000774300000000, -0.0002394100000000, -0.0002322500000000 ] - [ -0.0001283100000000, 0.0000000000000000, -0.0003438900000000 ] - [ -0.0000454300000000, 0.0000000000000000, -0.0000151400000000 ] - [ -0.0005964900000000, -0.0000826800000000, 0.0002613100000000 ] - [ -0.0005964900000000, 0.0000826800000000, 0.0002613100000000 ] - [ 0.0007297600000000, -0.0000015500000000, -0.0002325400000000 ] - [ 0.0007297600000000, 0.0000015500000000, -0.0002325400000000 ] - [ -0.0002004900000000, 0.0000000000000000, -0.0001781800000000 ] - [ -0.0003569000000000, 0.0000000000000000, -0.0002785300000000 ] - [ 0.0002585200000000, 0.0001395200000000, 0.0002233000000000 ] - [ 0.0002585200000000, -0.0001395200000000, 0.0002233000000000 ] - [ 0.0002742400000000, 0.0000000000000000, 0.0001703000000000 ] - [ 0.0000485100000000, 0.0000000000000000, -0.0001049000000000 ] - [ 0.0004982400000000, 0.0001719800000000, 0.0004174400000000 ] - [ 0.0004982400000000, -0.0001719800000000, 0.0004174400000000 ] - [ 0.0001666100000000, 0.0000000000000000, 0.0000606500000000 ] - [ 0.0000818700000000, 0.0000000000000000, 0.0000254900000000 ] - [ 0.0001703400000000, -0.0001191500000000, 0.0000648900000000 ] - [ 0.0001703400000000, 0.0001191500000000, 0.0000648900000000 ] - [ 0.0000046300000000, 0.0000000000000000, 0.0002353600000000 ] - [ -0.0006479700000000, 0.0000000000000000, 0.0002233700000000 ]- atom: 81 displacement: [ -0.0099999944810785, 0.0000000000000000, -0.0000105061125226 ] forces: - [ -0.0003168900000000, -0.0004969900000000, 0.0000579600000000 ] - [ -0.0002460900000000, -0.0002087000000000, 0.0002379800000000 ] - [ -0.0040154100000000, 0.0000000000000000, 0.0036308200000000 ] - [ 0.0000198000000000, 0.0000000000000000, -0.0000455800000000 ] - [ -0.0003388400000000, 0.0006364400000000, 0.0002845200000000 ] - [ -0.0002733500000000, 0.0005551400000000, 0.0002198600000000 ] - [ -0.0002162100000000, -0.0000875500000000, 0.0004133900000000 ] - [ -0.0002162100000000, 0.0000875500000000, 0.0004133900000000 ] - [ -0.0002733500000000, -0.0005551400000000, 0.0002198600000000 ] - [ -0.0003388400000000, -0.0006364400000000, 0.0002845200000000 ] - [ 0.0003223300000000, 0.0003863600000000, -0.0000970600000000 ] - [ 0.0009066300000000, 0.0021955400000000, -0.0012683000000000 ] - [ 0.0001627800000000, 0.0005163700000000, -0.0002459200000000 ] - [ -0.0003062300000000, 0.0006128800000000, -0.0016056400000000 ] - [ -0.0002460900000000, 0.0002087000000000, 0.0002379800000000 ] - [ -0.0003168900000000, 0.0004969900000000, 0.0000579600000000 ] - [ 0.0003876100000000, 0.0000000000000000, -0.0017666700000000 ] - [ 0.0001464000000000, 0.0000000000000000, -0.0005098900000000 ] - [ -0.0000331600000000, -0.0000720300000000, 0.0000315700000000 ] - [ -0.0000331600000000, 0.0000720300000000, 0.0000315700000000 ] - [ -0.0003062300000000, -0.0006128800000000, -0.0016056400000000 ] - [ 0.0001627800000000, -0.0005163700000000, -0.0002459200000000 ] - [ 0.0009066300000000, -0.0021955400000000, -0.0012683000000000 ] - [ 0.0003223300000000, -0.0003863600000000, -0.0000970600000000 ] - [ -0.0000319500000000, -0.0003865300000000, 0.0001406600000000 ] - [ -0.0004020700000000, -0.0005108400000000, -0.0000679800000000 ] - [ 0.0002011100000000, -0.0000267800000000, 0.0000231500000000 ] - [ 0.0002011100000000, 0.0000267800000000, 0.0000231500000000 ] - [ -0.0002481800000000, 0.0005889900000000, 0.0001800500000000 ] - [ -0.0005284300000000, 0.0006328300000000, 0.0004339500000000 ] - [ 0.0000475400000000, 0.0000000000000000, 0.0005817900000000 ] - [ -0.0000977200000000, 0.0000000000000000, 0.0005312600000000 ] - [ -0.0005284300000000, -0.0006328300000000, 0.0004339500000000 ] - [ -0.0002481800000000, -0.0005889900000000, 0.0001800500000000 ] - [ 0.0005392200000000, 0.0004365900000000, 0.0000766200000000 ] - [ 0.0004496400000000, 0.0004326000000000, 0.0000267700000000 ] - [ 0.0004679800000000, 0.0005237900000000, -0.0000958800000000 ] - [ 0.0004089400000000, 0.0004994800000000, -0.0001378700000000 ] - [ -0.0004020700000000, 0.0005108400000000, -0.0000679800000000 ] - [ -0.0000319500000000, 0.0003865300000000, 0.0001406600000000 ] - [ 0.0003061700000000, 0.0000147200000000, -0.0004409800000000 ] - [ 0.0003061700000000, -0.0000147200000000, -0.0004409800000000 ] - [ -0.0001417000000000, 0.0000000000000000, 0.0009883100000000 ] - [ -0.0000659200000000, 0.0000000000000000, 0.0000534500000000 ] - [ 0.0004089400000000, -0.0004994800000000, -0.0001378700000000 ] - [ 0.0004679800000000, -0.0005237900000000, -0.0000958800000000 ] - [ 0.0004496400000000, -0.0004326000000000, 0.0000267700000000 ] - [ 0.0005392200000000, -0.0004365900000000, 0.0000766200000000 ] - [ -0.0009686100000000, 0.0012731900000000, 0.0027206900000000 ] - [ 0.0002899500000000, -0.0002097900000000, 0.0000272800000000 ] - [ -0.0003211200000000, -0.0000965600000000, -0.0000330800000000 ] - [ -0.0003466900000000, -0.0004794000000000, -0.0004638000000000 ] - [ -0.0003466900000000, 0.0004794000000000, -0.0004638000000000 ] - [ -0.0003211200000000, 0.0000965600000000, -0.0000330800000000 ] - [ 0.0003081600000000, 0.0008039700000000, -0.0004204200000000 ] - [ -0.0014264300000000, 0.0026755500000000, 0.0022094900000000 ] - [ 0.0002899500000000, 0.0002097900000000, 0.0000272800000000 ] - [ -0.0009686100000000, -0.0012731900000000, 0.0027206900000000 ] - [ -0.0014264300000000, -0.0026755500000000, 0.0022094900000000 ] - [ 0.0003081600000000, -0.0008039700000000, -0.0004204200000000 ] - [ -0.0002841300000000, -0.0007944400000000, 0.0004391400000000 ] - [ -0.0002632500000000, -0.0007989300000000, 0.0002794900000000 ] - [ -0.0002632500000000, 0.0007989300000000, 0.0002794900000000 ] - [ -0.0002841300000000, 0.0007944400000000, 0.0004391400000000 ] - [ 0.0001891700000000, -0.0002688100000000, -0.0000313200000000 ] - [ 0.0002130100000000, -0.0002720100000000, -0.0000176900000000 ] - [ -0.0002833600000000, -0.0001819400000000, -0.0000197900000000 ] - [ -0.0002776000000000, -0.0002096100000000, 0.0000050000000000 ] - [ -0.0002776000000000, 0.0002096100000000, 0.0000050000000000 ] - [ -0.0002833600000000, 0.0001819400000000, -0.0000197900000000 ] - [ 0.0001438200000000, 0.0008811400000000, -0.0005205700000000 ] - [ 0.0001819000000000, 0.0008301600000000, -0.0004763100000000 ] - [ 0.0002130100000000, 0.0002720100000000, -0.0000176900000000 ] - [ 0.0001891700000000, 0.0002688100000000, -0.0000313200000000 ] - [ 0.0001819000000000, -0.0008301600000000, -0.0004763100000000 ] - [ 0.0001438200000000, -0.0008811400000000, -0.0005205700000000 ] - [ -0.0009494900000000, -0.0016706900000000, -0.0011083200000000 ] - [ -0.0002662300000000, -0.0008183300000000, 0.0004776800000000 ] - [ -0.0002662300000000, 0.0008183300000000, 0.0004776800000000 ] - [ -0.0009494900000000, 0.0016706900000000, -0.0011083200000000 ] - [ 0.0141719200000000, 0.0000000000000000, -0.0066129800000000 ] - [ 0.0007189800000000, 0.0000000000000000, -0.0002437700000000 ] - [ -0.0002927800000000, 0.0000657200000000, -0.0002664900000000 ] - [ -0.0002927800000000, -0.0000657200000000, -0.0002664900000000 ] - [ -0.0000863300000000, 0.0000000000000000, 0.0005760400000000 ] - [ 0.0000638400000000, 0.0000000000000000, 0.0001365900000000 ] - [ 0.0000140100000000, 0.0001530800000000, 0.0000633400000000 ] - [ 0.0000140100000000, -0.0001530800000000, 0.0000633400000000 ] - [ -0.0003557300000000, 0.0000000000000000, 0.0001185400000000 ] - [ 0.0003815300000000, 0.0000000000000000, 0.0003336500000000 ] - [ -0.0000757100000000, -0.0002399800000000, 0.0002307100000000 ] - [ -0.0000757100000000, 0.0002399800000000, 0.0002307100000000 ] - [ 0.0001288600000000, 0.0000000000000000, 0.0003426200000000 ] - [ 0.0000460800000000, 0.0000000000000000, 0.0000150800000000 ] - [ -0.0007470500000000, 0.0000833200000000, 0.0002234700000000 ] - [ -0.0007470500000000, -0.0000833200000000, 0.0002234700000000 ] - [ 0.0006134600000000, 0.0000016200000000, -0.0002523800000000 ] - [ 0.0006134600000000, -0.0000016200000000, -0.0002523800000000 ] - [ -0.0005866800000000, 0.0000000000000000, -0.0004476700000000 ] - [ -0.0004297500000000, 0.0000000000000000, -0.0003468700000000 ] - [ -0.0002469600000000, -0.0001403100000000, -0.0000038700000000 ] - [ -0.0002469600000000, 0.0001403100000000, -0.0000038700000000 ] - [ -0.0002862600000000, 0.0000000000000000, -0.0003876100000000 ] - [ -0.0000609000000000, 0.0000000000000000, -0.0001153100000000 ] - [ 0.0002887200000000, -0.0001719800000000, 0.0002075500000000 ] - [ 0.0002887200000000, 0.0001719800000000, 0.0002075500000000 ] - [ -0.0001674200000000, 0.0000000000000000, -0.0000610800000000 ] - [ -0.0000819700000000, 0.0000000000000000, -0.0000254900000000 ] - [ -0.0001710500000000, 0.0001198500000000, -0.0000650100000000 ] - [ -0.0001710500000000, -0.0001198500000000, -0.0000650100000000 ] - [ -0.0013325700000000, 0.0000000000000000, 0.0002500300000000 ] - [ -0.0006944700000000, 0.0000000000000000, 0.0002614700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003203400000000, -0.0005900000000000, -0.0000507700000000 ] - [ -0.0005556900000000, -0.0001860400000000, 0.0002086600000000 ] - [ 0.0000969100000000, -0.0005515200000000, -0.0000503900000000 ] - [ 0.0000866200000000, -0.0002912400000000, -0.0000441500000000 ] - [ -0.0004221100000000, 0.0009114600000000, 0.0003507100000000 ] - [ -0.0003756500000000, 0.0002813400000000, 0.0001167200000000 ] - [ 0.0002386200000000, -0.0001040000000000, 0.0007285200000000 ] - [ -0.0005307200000000, -0.0001052600000000, 0.0002843900000000 ] - [ -0.0002103700000000, -0.0007149200000000, 0.0002493000000000 ] - [ -0.0001670900000000, -0.0000871600000000, 0.0000151300000000 ] - [ 0.0004019800000000, -0.0002382500000000, -0.0004254400000000 ] - [ -0.0003072400000000, 0.0043859600000000, -0.0003493100000000 ] - [ 0.0003385400000000, 0.0001888800000000, -0.0001981900000000 ] - [ 0.0007455400000000, 0.0011289800000000, 0.0003379300000000 ] - [ -0.0002173700000000, 0.0006518900000000, -0.0001902900000000 ] - [ -0.0004517400000000, 0.0002468900000000, 0.0000702200000000 ] - [ 0.0001501100000000, 0.0015977300000000, -0.0005064100000000 ] - [ 0.0001478400000000, -0.0003328200000000, -0.0005047700000000 ] - [ 0.0000843700000000, -0.0000627400000000, 0.0001259600000000 ] - [ -0.0002586400000000, -0.0000624100000000, -0.0000373000000000 ] - [ -0.0001637700000000, 0.0001334200000000, -0.0007097600000000 ] - [ 0.0002469000000000, -0.0008085700000000, -0.0001682700000000 ] - [ 0.0010962000000000, 0.0038047700000000, 0.0005543500000000 ] - [ 0.0003701200000000, -0.0010734000000000, 0.0004002600000000 ] - [ -0.0006846400000000, -0.0000572300000000, -0.0003675200000000 ] - [ -0.0003576900000000, -0.0006865600000000, 0.0000536800000000 ] - [ 0.0000056700000000, 0.0000011400000000, -0.0001593400000000 ] - [ 0.0001684100000000, 0.0000010700000000, 0.0000703100000000 ] - [ -0.0003875500000000, 0.0001719800000000, 0.0001233800000000 ] - [ -0.0008027600000000, 0.0009001600000000, 0.0010399600000000 ] - [ -0.0001470900000000, 0.0004250600000000, 0.0005048400000000 ] - [ -0.0001476200000000, -0.0002312200000000, 0.0005047400000000 ] - [ 0.0002231300000000, -0.0000956900000000, -0.0006758200000000 ] - [ -0.0001975800000000, -0.0008252900000000, 0.0002420600000000 ] - [ 0.0004339300000000, 0.0005276100000000, 0.0001173300000000 ] - [ 0.0003780400000000, 0.0003157600000000, -0.0000973400000000 ] - [ 0.0002642900000000, 0.0007018600000000, -0.0001774800000000 ] - [ 0.0003407000000000, 0.0002735300000000, -0.0001879800000000 ] - [ -0.0004145000000000, 0.0001509900000000, -0.0000348700000000 ] - [ -0.0000826100000000, 0.0007785400000000, 0.0003895200000000 ] - [ -0.0000468700000000, -0.0000106700000000, -0.0005255300000000 ] - [ 0.0003426400000000, -0.0000107200000000, -0.0004834200000000 ] - [ -0.0000872700000000, 0.0016677900000000, 0.0000468200000000 ] - [ -0.0000872500000000, -0.0003427600000000, 0.0000444300000000 ] - [ 0.0002452300000000, -0.0007231900000000, -0.0001779600000000 ] - [ 0.0003221500000000, -0.0002945000000000, -0.0001883600000000 ] - [ 0.0003939600000000, -0.0005212700000000, 0.0000780500000000 ] - [ 0.0003384100000000, -0.0003096300000000, -0.0001362000000000 ] - [ -0.0017662900000000, 0.0007010900000000, 0.0034727100000000 ] - [ 0.0003267700000000, -0.0000354400000000, -0.0000327100000000 ] - [ -0.0004353100000000, -0.0000736600000000, -0.0000678900000000 ] - [ 0.0001697000000000, -0.0001882900000000, 0.0006276600000000 ] - [ -0.0007117400000000, 0.0002956300000000, -0.0006652500000000 ] - [ -0.0000961300000000, 0.0004086900000000, 0.0000442500000000 ] - [ 0.0002179500000000, 0.0009682800000000, -0.0003991000000000 ] - [ -0.0008824000000000, 0.0015805500000000, 0.0004425700000000 ] - [ 0.0002042000000000, 0.0004460100000000, 0.0000570500000000 ] - [ 0.0022756200000000, 0.0011704200000000, -0.0034229200000000 ] - [ 0.0013963000000000, -0.0000893300000000, -0.0013225800000000 ] - [ 0.0003027800000000, -0.0006927200000000, -0.0004863400000000 ] - [ -0.0003361900000000, -0.0007655300000000, 0.0004183600000000 ] - [ -0.0002049200000000, -0.0008754100000000, 0.0006078200000000 ] - [ -0.0003152400000000, 0.0007865900000000, 0.0002757100000000 ] - [ -0.0001840400000000, 0.0008965700000000, 0.0004672300000000 ] - [ 0.0003188900000000, -0.0001709000000000, -0.0000076900000000 ] - [ 0.0002281900000000, -0.0003099300000000, 0.0000048700000000 ] - [ -0.0002972500000000, -0.0004860500000000, 0.0001940100000000 ] - [ -0.0003076900000000, -0.0000662500000000, -0.0000585100000000 ] - [ -0.0002237100000000, 0.0004149000000000, 0.0000351000000000 ] - [ -0.0002358000000000, -0.0000046000000000, -0.0002165200000000 ] - [ 0.0001754900000000, 0.0007662600000000, -0.0004481400000000 ] - [ 0.0002078400000000, 0.0009038300000000, -0.0004646100000000 ] - [ 0.0003028800000000, 0.0001717300000000, 0.0000184100000000 ] - [ 0.0002121500000000, 0.0003105400000000, 0.0000308900000000 ] - [ 0.0003126300000000, -0.0007579900000000, -0.0004208700000000 ] - [ 0.0003438100000000, -0.0008954400000000, -0.0004375700000000 ] - [ 0.0015099500000000, -0.0000158500000000, 0.0038134800000000 ] - [ -0.0003505400000000, -0.0006032000000000, 0.0003738100000000 ] - [ -0.0001694200000000, 0.0010587200000000, 0.0005132900000000 ] - [ -0.0020110400000000, 0.0016343700000000, -0.0029019400000000 ] - [ 0.0006623700000000, -0.0216684800000000, -0.0005000700000000 ] - [ 0.0006716500000000, 0.0004032500000000, -0.0002422600000000 ] - [ -0.0004955400000000, 0.0016423800000000, 0.0000399600000000 ] - [ -0.0002901400000000, 0.0016055500000000, -0.0006642300000000 ] - [ 0.0000063000000000, -0.0005580600000000, 0.0001122500000000 ] - [ 0.0000060200000000, 0.0002379800000000, 0.0001101900000000 ] - [ -0.0003485000000000, 0.0003698800000000, -0.0000224300000000 ] - [ 0.0003372600000000, 0.0003697500000000, -0.0001973300000000 ] - [ 0.0003936000000000, -0.0003836200000000, 0.0003127100000000 ] - [ 0.0003932800000000, 0.0002595900000000, 0.0003125400000000 ] - [ 0.0001895700000000, 0.0005001300000000, 0.0002529000000000 ] - [ -0.0001905600000000, 0.0005019300000000, -0.0002517200000000 ] - [ -0.0000019800000000, -0.0008021700000000, 0.0000011800000000 ] - [ 0.0000002700000000, 0.0002964800000000, 0.0000000800000000 ] - [ -0.0007547500000000, 0.0000844700000000, 0.0002433200000000 ] - [ -0.0005887300000000, 0.0000841600000000, 0.0002417500000000 ] - [ 0.0006731300000000, 0.0000196800000000, -0.0002443600000000 ] - [ 0.0006700200000000, 0.0000197000000000, -0.0002404900000000 ] - [ -0.0003934500000000, -0.0001939500000000, -0.0003129300000000 ] - [ -0.0003933000000000, 0.0001833000000000, -0.0003125600000000 ] - [ 0.0003726500000000, 0.0003077200000000, 0.0003210100000000 ] - [ -0.0003602700000000, 0.0003073800000000, -0.0001007300000000 ] - [ -0.0000068300000000, -0.0004522800000000, -0.0001112000000000 ] - [ -0.0000060200000000, 0.0002218400000000, -0.0001099700000000 ] - [ 0.0004968000000000, 0.0001694800000000, 0.0003824500000000 ] - [ 0.0002891200000000, 0.0001704100000000, 0.0002417000000000 ] - [ -0.0000007700000000, -0.0003908100000000, -0.0000002900000000 ] - [ -0.0000000600000000, 0.0002759000000000, -0.0000000300000000 ] - [ -0.0001429400000000, 0.0001338800000000, -0.0000753200000000 ] - [ 0.0001421200000000, 0.0001330200000000, 0.0000749800000000 ] - [ -0.0006723200000000, -0.0005125000000000, 0.0002414300000000 ] - [ -0.0006715500000000, 0.0002506500000000, 0.0002424500000000 ]- atom: 81 displacement: [ -0.0043455029786619, 0.0000000000000000, 0.0090064756626797 ] forces: - [ -0.0003919000000000, -0.0004588100000000, 0.0000670700000000 ] - [ -0.0004862900000000, -0.0001968800000000, 0.0003451300000000 ] - [ -0.0022135500000000, 0.0000000000000000, 0.0036095800000000 ] - [ 0.0000264800000000, 0.0000000000000000, -0.0000384500000000 ] - [ -0.0001916100000000, 0.0004485300000000, 0.0000888200000000 ] - [ -0.0002630200000000, 0.0005079100000000, 0.0001951200000000 ] - [ -0.0000202200000000, 0.0001017900000000, 0.0004822500000000 ] - [ -0.0000202200000000, -0.0001017900000000, 0.0004822500000000 ] - [ -0.0002630200000000, -0.0005079100000000, 0.0001951200000000 ] - [ -0.0001916100000000, -0.0004485300000000, 0.0000888200000000 ] - [ 0.0003353800000000, 0.0004429500000000, 0.0000318000000000 ] - [ 0.0010963400000000, -0.0026906000000000, 0.0028304400000000 ] - [ 0.0002644600000000, 0.0004847600000000, -0.0002430300000000 ] - [ -0.0003416900000000, 0.0006602400000000, -0.0025697200000000 ] - [ -0.0004862900000000, 0.0001968800000000, 0.0003451300000000 ] - [ -0.0003919000000000, 0.0004588100000000, 0.0000670700000000 ] - [ 0.0001977000000000, 0.0000000000000000, -0.0010977900000000 ] - [ 0.0001586600000000, 0.0000000000000000, -0.0005149600000000 ] - [ -0.0000111400000000, -0.0000189900000000, 0.0000074600000000 ] - [ -0.0000111400000000, 0.0000189900000000, 0.0000074600000000 ] - [ -0.0003416900000000, -0.0006602400000000, -0.0025697200000000 ] - [ 0.0002644600000000, -0.0004847600000000, -0.0002430300000000 ] - [ 0.0010963400000000, 0.0026906000000000, 0.0028304400000000 ] - [ 0.0003353800000000, -0.0004429500000000, 0.0000318000000000 ] - [ 0.0006460000000000, -0.0007504500000000, 0.0006154200000000 ] - [ -0.0003662900000000, -0.0004510800000000, -0.0000500100000000 ] - [ 0.0000682600000000, 0.0000033000000000, -0.0001086200000000 ] - [ 0.0000682600000000, -0.0000033000000000, -0.0001086200000000 ] - [ -0.0001772600000000, 0.0005355600000000, 0.0001939800000000 ] - [ 0.0000289300000000, 0.0004631900000000, -0.0004873300000000 ] - [ -0.0000084100000000, 0.0000000000000000, 0.0004296100000000 ] - [ -0.0001213000000000, 0.0000000000000000, 0.0005133500000000 ] - [ 0.0000289300000000, -0.0004631900000000, -0.0004873300000000 ] - [ -0.0001772600000000, -0.0005355600000000, 0.0001939800000000 ] - [ 0.0004016200000000, 0.0004296800000000, 0.0000176400000000 ] - [ 0.0004090000000000, 0.0004233600000000, -0.0000144700000000 ] - [ 0.0001904600000000, 0.0004963100000000, -0.0001503900000000 ] - [ 0.0002477100000000, 0.0005234800000000, -0.0001338400000000 ] - [ -0.0003662900000000, 0.0004510800000000, -0.0000500100000000 ] - [ 0.0006460000000000, 0.0007504500000000, 0.0006154200000000 ] - [ 0.0002295700000000, -0.0000328900000000, -0.0003509000000000 ] - [ 0.0002295700000000, 0.0000328900000000, -0.0003509000000000 ] - [ -0.0001541300000000, 0.0000000000000000, 0.0008552800000000 ] - [ -0.0000885900000000, 0.0000000000000000, 0.0000632400000000 ] - [ 0.0002477100000000, -0.0005234800000000, -0.0001338400000000 ] - [ 0.0001904600000000, -0.0004963100000000, -0.0001503900000000 ] - [ 0.0004090000000000, -0.0004233600000000, -0.0000144700000000 ] - [ 0.0004016200000000, -0.0004296800000000, 0.0000176400000000 ] - [ -0.0026348100000000, 0.0024791500000000, 0.0041482600000000 ] - [ 0.0002831800000000, -0.0002084800000000, -0.0000011400000000 ] - [ -0.0003191900000000, -0.0002550100000000, -0.0000151100000000 ] - [ -0.0000089800000000, -0.0000519500000000, 0.0002690400000000 ] - [ -0.0000089800000000, 0.0000519500000000, 0.0002690400000000 ] - [ -0.0003191900000000, 0.0002550100000000, -0.0000151100000000 ] - [ 0.0002739500000000, 0.0008574000000000, -0.0004287800000000 ] - [ -0.0034322200000000, 0.0034978100000000, 0.0033748800000000 ] - [ 0.0002831800000000, 0.0002084800000000, -0.0000011400000000 ] - [ -0.0026348100000000, -0.0024791500000000, 0.0041482600000000 ] - [ -0.0034322200000000, -0.0034978100000000, 0.0033748800000000 ] - [ 0.0002739500000000, -0.0008574000000000, -0.0004287800000000 ] - [ -0.0002576800000000, -0.0008364900000000, 0.0004428200000000 ] - [ -0.0002453200000000, -0.0008022500000000, 0.0004741500000000 ] - [ -0.0002453200000000, 0.0008022500000000, 0.0004741500000000 ] - [ -0.0002576800000000, 0.0008364900000000, 0.0004428200000000 ] - [ 0.0002412800000000, -0.0002650800000000, -0.0000247600000000 ] - [ 0.0002720700000000, -0.0002583000000000, -0.0000239100000000 ] - [ -0.0005509900000000, -0.0001380200000000, 0.0000707800000000 ] - [ -0.0002786600000000, -0.0002336900000000, -0.0000115300000000 ] - [ -0.0002786600000000, 0.0002336900000000, -0.0000115300000000 ] - [ -0.0005509900000000, 0.0001380200000000, 0.0000707800000000 ] - [ 0.0003599300000000, 0.0008635700000000, -0.0004795100000000 ] - [ 0.0002835500000000, 0.0008096400000000, -0.0004636500000000 ] - [ 0.0002720700000000, 0.0002583000000000, -0.0000239100000000 ] - [ 0.0002412800000000, 0.0002650800000000, -0.0000247600000000 ] - [ 0.0002835500000000, -0.0008096400000000, -0.0004636500000000 ] - [ 0.0003599300000000, -0.0008635700000000, -0.0004795100000000 ] - [ 0.0012626600000000, 0.0002479600000000, 0.0021050800000000 ] - [ -0.0002894300000000, -0.0007649500000000, 0.0004562600000000 ] - [ -0.0002894300000000, 0.0007649500000000, 0.0004562600000000 ] - [ 0.0012626600000000, -0.0002479600000000, 0.0021050800000000 ] - [ 0.0122291700000000, 0.0000000000000000, -0.0282830500000000 ] - [ 0.0006934100000000, 0.0000000000000000, -0.0002637400000000 ] - [ -0.0003949200000000, -0.0002624700000000, -0.0002893500000000 ] - [ -0.0003949200000000, 0.0002624700000000, -0.0002893500000000 ] - [ -0.0003308800000000, 0.0000000000000000, 0.0012535800000000 ] - [ 0.0000236700000000, 0.0000000000000000, 0.0001355600000000 ] - [ -0.0001616600000000, 0.0001255500000000, 0.0002696900000000 ] - [ -0.0001616600000000, -0.0001255500000000, 0.0002696900000000 ] - [ -0.0001073900000000, 0.0000000000000000, 0.0000122300000000 ] - [ 0.0003957900000000, 0.0000000000000000, 0.0003564900000000 ] - [ -0.0004543700000000, -0.0002340500000000, 0.0005368500000000 ] - [ -0.0004543700000000, 0.0002340500000000, 0.0005368500000000 ] - [ -0.0003346500000000, 0.0000000000000000, 0.0008267700000000 ] - [ 0.0000197800000000, 0.0000000000000000, 0.0000153700000000 ] - [ -0.0006872300000000, 0.0000369800000000, 0.0001385900000000 ] - [ -0.0006872300000000, -0.0000369800000000, 0.0001385900000000 ] - [ 0.0006552800000000, 0.0000023900000000, -0.0002272900000000 ] - [ 0.0006552800000000, -0.0000023900000000, -0.0002272900000000 ] - [ -0.0004743100000000, 0.0000000000000000, -0.0003878400000000 ] - [ -0.0004052600000000, 0.0000000000000000, -0.0003169000000000 ] - [ 0.0001554200000000, 0.0001591300000000, 0.0002355000000000 ] - [ 0.0001554200000000, -0.0001591300000000, 0.0002355000000000 ] - [ 0.0000963200000000, 0.0000000000000000, 0.0000668700000000 ] - [ -0.0000415400000000, 0.0000000000000000, -0.0001276300000000 ] - [ 0.0002363800000000, -0.0001756800000000, -0.0000099600000000 ] - [ 0.0002363800000000, 0.0001756800000000, -0.0000099600000000 ] - [ 0.0000643800000000, 0.0000000000000000, 0.0000172400000000 ] - [ -0.0000185900000000, 0.0000000000000000, -0.0000192000000000 ] - [ 0.0000532300000000, -0.0000733700000000, 0.0000443100000000 ] - [ 0.0000532300000000, 0.0000733700000000, 0.0000443100000000 ] - [ -0.0009677300000000, 0.0000000000000000, -0.0001135600000000 ] - [ -0.0006986000000000, 0.0000000000000000, 0.0002918100000000 ]- atom: 81 displacement: [ 0.0043455029786619, 0.0000000000000000, -0.0090064756626797 ] forces: - [ -0.0003799700000000, -0.0003786100000000, -0.0000471000000000 ] - [ -0.0002863100000000, -0.0006419200000000, -0.0003266700000000 ] - [ 0.0027236600000000, 0.0000000000000000, -0.0041002200000000 ] - [ 0.0001481900000000, 0.0000000000000000, -0.0000507400000000 ] - [ -0.0003921200000000, 0.0005461600000000, 0.0002750300000000 ] - [ -0.0003217500000000, 0.0004892500000000, 0.0001704500000000 ] - [ -0.0002760500000000, -0.0001008700000000, 0.0005242400000000 ] - [ -0.0002760500000000, 0.0001008700000000, 0.0005242400000000 ] - [ -0.0003217500000000, -0.0004892500000000, 0.0001704500000000 ] - [ -0.0003921200000000, -0.0005461600000000, 0.0002750300000000 ] - [ 0.0004363900000000, 0.0003959200000000, -0.0000481700000000 ] - [ -0.0002876900000000, 0.0033431500000000, -0.0027374400000000 ] - [ 0.0003211200000000, 0.0005107200000000, -0.0001228900000000 ] - [ 0.0009265400000000, 0.0003264700000000, 0.0022108400000000 ] - [ -0.0002863100000000, 0.0006419200000000, -0.0003266700000000 ] - [ -0.0003799700000000, 0.0003786100000000, -0.0000471000000000 ] - [ 0.0000322900000000, 0.0000000000000000, 0.0001157600000000 ] - [ 0.0001369600000000, 0.0000000000000000, -0.0004944300000000 ] - [ -0.0001616000000000, 0.0000190400000000, 0.0000821800000000 ] - [ -0.0001616000000000, -0.0000190400000000, 0.0000821800000000 ] - [ 0.0009265400000000, -0.0003264700000000, 0.0022108400000000 ] - [ 0.0003211200000000, -0.0005107200000000, -0.0001228900000000 ] - [ -0.0002876900000000, -0.0033431500000000, -0.0027374400000000 ] - [ 0.0004363900000000, -0.0003959200000000, -0.0000481700000000 ] - [ -0.0014284100000000, -0.0000796700000000, -0.0006034900000000 ] - [ -0.0004056500000000, -0.0003855700000000, 0.0000696300000000 ] - [ 0.0001061800000000, -0.0000031600000000, 0.0000205100000000 ] - [ 0.0001061800000000, 0.0000031600000000, 0.0000205100000000 ] - [ -0.0004107300000000, 0.0004595800000000, 0.0001723400000000 ] - [ -0.0006199100000000, 0.0005340700000000, 0.0008612600000000 ] - [ -0.0002877300000000, 0.0000000000000000, 0.0005807600000000 ] - [ -0.0001740000000000, 0.0000000000000000, 0.0004963600000000 ] - [ -0.0006199100000000, -0.0005340700000000, 0.0008612600000000 ] - [ -0.0004107300000000, -0.0004595800000000, 0.0001723400000000 ] - [ 0.0003703700000000, 0.0004073700000000, -0.0000369800000000 ] - [ 0.0003632700000000, 0.0004133100000000, -0.0000049000000000 ] - [ 0.0003965400000000, 0.0005008000000000, -0.0002157400000000 ] - [ 0.0003385400000000, 0.0004722700000000, -0.0002324700000000 ] - [ -0.0004056500000000, 0.0003855700000000, 0.0000696300000000 ] - [ -0.0014284100000000, 0.0000796700000000, -0.0006034900000000 ] - [ 0.0000646100000000, 0.0000334000000000, -0.0006602100000000 ] - [ 0.0000646100000000, -0.0000334000000000, -0.0006602100000000 ] - [ -0.0000001700000000, 0.0000000000000000, -0.0007560200000000 ] - [ -0.0000851200000000, 0.0000000000000000, 0.0000251900000000 ] - [ 0.0003385400000000, -0.0004722700000000, -0.0002324700000000 ] - [ 0.0003965400000000, -0.0005008000000000, -0.0002157400000000 ] - [ 0.0003632700000000, -0.0004133100000000, -0.0000049000000000 ] - [ 0.0003703700000000, -0.0004073700000000, -0.0000369800000000 ] - [ 0.0031271400000000, -0.0029109100000000, -0.0040942100000000 ] - [ 0.0002481100000000, -0.0002725000000000, 0.0000241700000000 ] - [ -0.0002121000000000, -0.0002265300000000, -0.0000078900000000 ] - [ -0.0005284500000000, -0.0004333600000000, -0.0002912000000000 ] - [ -0.0005284500000000, 0.0004333600000000, -0.0002912000000000 ] - [ -0.0002121000000000, 0.0002265300000000, -0.0000078900000000 ] - [ 0.0002466300000000, 0.0008043200000000, -0.0004568000000000 ] - [ 0.0040126900000000, -0.0018957700000000, -0.0043079900000000 ] - [ 0.0002481100000000, 0.0002725000000000, 0.0000241700000000 ] - [ 0.0031271400000000, 0.0029109100000000, -0.0040942100000000 ] - [ 0.0040126900000000, 0.0018957700000000, -0.0043079900000000 ] - [ 0.0002466300000000, -0.0008043200000000, -0.0004568000000000 ] - [ -0.0002633700000000, -0.0008252800000000, 0.0004425700000000 ] - [ -0.0002755400000000, -0.0008599000000000, 0.0004118900000000 ] - [ -0.0002755400000000, 0.0008599000000000, 0.0004118900000000 ] - [ -0.0002633700000000, 0.0008252800000000, 0.0004425700000000 ] - [ 0.0002903800000000, -0.0002164100000000, 0.0000487500000000 ] - [ 0.0002593100000000, -0.0002229700000000, 0.0000478700000000 ] - [ 0.0000230500000000, -0.0003447600000000, -0.0000952000000000 ] - [ -0.0002523500000000, -0.0002482200000000, -0.0000118000000000 ] - [ -0.0002523500000000, 0.0002482200000000, -0.0000118000000000 ] - [ 0.0000230500000000, 0.0003447600000000, -0.0000952000000000 ] - [ 0.0001594400000000, 0.0007982000000000, -0.0004064400000000 ] - [ 0.0002365700000000, 0.0008524800000000, -0.0004223100000000 ] - [ 0.0002593100000000, 0.0002229700000000, 0.0000478700000000 ] - [ 0.0002903800000000, 0.0002164100000000, 0.0000487500000000 ] - [ 0.0002365700000000, -0.0008524800000000, -0.0004223100000000 ] - [ 0.0001594400000000, -0.0007982000000000, -0.0004064400000000 ] - [ -0.0017759300000000, -0.0019089400000000, -0.0012369100000000 ] - [ -0.0002306400000000, -0.0008974400000000, 0.0004283800000000 ] - [ -0.0002306400000000, 0.0008974400000000, 0.0004283800000000 ] - [ -0.0017759300000000, 0.0019089400000000, -0.0012369100000000 ] - [ -0.0112792200000000, 0.0000000000000000, 0.0280020600000000 ] - [ 0.0006499000000000, 0.0000000000000000, -0.0002214700000000 ] - [ -0.0003908000000000, 0.0002542600000000, -0.0003331100000000 ] - [ -0.0003908000000000, -0.0002542600000000, -0.0003331100000000 ] - [ 0.0003419700000000, 0.0000000000000000, -0.0010446800000000 ] - [ -0.0000112800000000, 0.0000000000000000, 0.0000844500000000 ] - [ 0.0001446700000000, -0.0001234600000000, -0.0004895600000000 ] - [ 0.0001446700000000, 0.0001234600000000, -0.0004895600000000 ] - [ 0.0008922200000000, 0.0000000000000000, 0.0006132800000000 ] - [ 0.0003907300000000, 0.0000000000000000, 0.0002684100000000 ] - [ 0.0004620200000000, 0.0002378200000000, -0.0005417100000000 ] - [ 0.0004620200000000, -0.0002378200000000, -0.0005417100000000 ] - [ 0.0003405800000000, 0.0000000000000000, -0.0008219900000000 ] - [ -0.0000197900000000, 0.0000000000000000, -0.0000154500000000 ] - [ -0.0006562500000000, -0.0000364600000000, 0.0003457000000000 ] - [ -0.0006562500000000, 0.0000364600000000, 0.0003457000000000 ] - [ 0.0006879900000000, -0.0000025700000000, -0.0002577300000000 ] - [ 0.0006879900000000, 0.0000025700000000, -0.0002577300000000 ] - [ -0.0003121100000000, 0.0000000000000000, -0.0002370600000000 ] - [ -0.0003812300000000, 0.0000000000000000, -0.0003082500000000 ] - [ -0.0001452300000000, -0.0001612500000000, -0.0000166100000000 ] - [ -0.0001452300000000, 0.0001612500000000, -0.0000166100000000 ] - [ -0.0001115700000000, 0.0000000000000000, -0.0002925800000000 ] - [ 0.0000295000000000, 0.0000000000000000, -0.0000928400000000 ] - [ 0.0005519500000000, 0.0001772200000000, 0.0006387500000000 ] - [ 0.0005519500000000, -0.0001772200000000, 0.0006387500000000 ] - [ -0.0000644200000000, 0.0000000000000000, -0.0000171800000000 ] - [ 0.0000185300000000, 0.0000000000000000, 0.0000195900000000 ] - [ -0.0000527000000000, 0.0000726200000000, -0.0000441800000000 ] - [ -0.0000527000000000, -0.0000726200000000, -0.0000441800000000 ] - [ -0.0003741200000000, 0.0000000000000000, 0.0006045000000000 ] - [ -0.0006437500000000, 0.0000000000000000, 0.0001928300000000 ]- atom: 83 displacement: [ 0.0099999944810785, 0.0000000000000000, 0.0000105061125226 ] forces: - [ -0.0010005900000000, -0.0004827000000000, 0.0002906200000000 ] - [ -0.0004198600000000, -0.0005371500000000, -0.0000461900000000 ] - [ 0.0002414600000000, 0.0000340800000000, 0.0000544300000000 ] - [ 0.0002414600000000, -0.0000340800000000, 0.0000544300000000 ] - [ -0.0001557800000000, 0.0008197900000000, -0.0004631100000000 ] - [ -0.0002414900000000, 0.0006031600000000, 0.0001725300000000 ] - [ 0.0072753400000000, 0.0000000000000000, 0.0071130800000000 ] - [ -0.0000216600000000, 0.0000000000000000, 0.0005710800000000 ] - [ -0.0001557800000000, -0.0008197900000000, -0.0004631100000000 ] - [ -0.0002414900000000, -0.0006031600000000, 0.0001725300000000 ] - [ -0.0004772900000000, -0.0020260900000000, -0.0017209600000000 ] - [ 0.0004986900000000, 0.0004962700000000, -0.0000019500000000 ] - [ 0.0008754100000000, 0.0005725700000000, 0.0000755900000000 ] - [ 0.0004383500000000, 0.0005004600000000, -0.0001088400000000 ] - [ -0.0010005900000000, 0.0004827000000000, 0.0002906200000000 ] - [ -0.0004198600000000, 0.0005371500000000, -0.0000461900000000 ] - [ 0.0004345600000000, -0.0001235400000000, -0.0005683100000000 ] - [ 0.0004345600000000, 0.0001235400000000, -0.0005683100000000 ] - [ -0.0001743900000000, 0.0000000000000000, 0.0002297200000000 ] - [ -0.0000593700000000, 0.0000000000000000, 0.0000572700000000 ] - [ 0.0008754100000000, -0.0005725700000000, 0.0000755900000000 ] - [ 0.0004383500000000, -0.0005004600000000, -0.0001088400000000 ] - [ -0.0004772900000000, 0.0020260900000000, -0.0017209600000000 ] - [ 0.0004986900000000, -0.0004962700000000, -0.0000019500000000 ] - [ -0.0003598600000000, -0.0003057000000000, 0.0001151700000000 ] - [ -0.0003803800000000, -0.0005271200000000, 0.0000294400000000 ] - [ -0.0001819500000000, 0.0000000000000000, -0.0001894400000000 ] - [ 0.0000428200000000, 0.0000000000000000, -0.0000621500000000 ] - [ -0.0000039600000000, 0.0006457900000000, -0.0002442500000000 ] - [ -0.0003348200000000, 0.0006036000000000, 0.0001373300000000 ] - [ -0.0002745500000000, 0.0000743800000000, 0.0003638500000000 ] - [ -0.0002745500000000, -0.0000743800000000, 0.0003638500000000 ] - [ -0.0000039600000000, -0.0006457900000000, -0.0002442500000000 ] - [ -0.0003348200000000, -0.0006036000000000, 0.0001373300000000 ] - [ 0.0001644700000000, 0.0003677700000000, -0.0001493100000000 ] - [ 0.0003464300000000, 0.0004357600000000, -0.0000673100000000 ] - [ -0.0000079300000000, 0.0004351200000000, -0.0003475500000000 ] - [ 0.0000256600000000, 0.0005639300000000, -0.0002089200000000 ] - [ -0.0003598600000000, 0.0003057000000000, 0.0001151700000000 ] - [ -0.0003803800000000, 0.0005271200000000, 0.0000294400000000 ] - [ -0.0002526500000000, 0.0000000000000000, -0.0009607400000000 ] - [ 0.0000564200000000, 0.0000000000000000, -0.0005353600000000 ] - [ -0.0000691100000000, 0.0005040000000000, 0.0002280500000000 ] - [ -0.0000691100000000, -0.0005040000000000, 0.0002280500000000 ] - [ -0.0000079300000000, -0.0004351200000000, -0.0003475500000000 ] - [ 0.0000256600000000, -0.0005639300000000, -0.0002089200000000 ] - [ 0.0001644700000000, -0.0003677700000000, -0.0001493100000000 ] - [ 0.0003464300000000, -0.0004357600000000, -0.0000673100000000 ] - [ 0.0009522900000000, 0.0003863100000000, -0.0010129000000000 ] - [ 0.0001579500000000, -0.0002798400000000, 0.0000055000000000 ] - [ 0.0019748100000000, -0.0021772800000000, 0.0028001700000000 ] - [ -0.0002930100000000, -0.0001906100000000, -0.0000099000000000 ] - [ 0.0019748100000000, 0.0021772800000000, 0.0028001700000000 ] - [ -0.0002930100000000, 0.0001906100000000, -0.0000099000000000 ] - [ 0.0002350900000000, 0.0012239000000000, -0.0010959600000000 ] - [ 0.0002254400000000, 0.0006894100000000, -0.0004928900000000 ] - [ 0.0009522900000000, -0.0003863100000000, -0.0010129000000000 ] - [ 0.0001579500000000, 0.0002798400000000, 0.0000055000000000 ] - [ 0.0002350900000000, -0.0012239000000000, -0.0010959600000000 ] - [ 0.0002254400000000, -0.0006894100000000, -0.0004928900000000 ] - [ -0.0001891000000000, -0.0007799100000000, 0.0005200300000000 ] - [ -0.0002687900000000, -0.0008244900000000, 0.0004556600000000 ] - [ -0.0001891000000000, 0.0007799100000000, 0.0005200300000000 ] - [ -0.0002687900000000, 0.0008244900000000, 0.0004556600000000 ] - [ 0.0004314100000000, -0.0001507100000000, 0.0001595100000000 ] - [ 0.0003328900000000, -0.0001660500000000, 0.0000425400000000 ] - [ -0.0003279700000000, -0.0002719100000000, 0.0001014300000000 ] - [ -0.0002303600000000, -0.0002009200000000, -0.0000043900000000 ] - [ -0.0003279700000000, 0.0002719100000000, 0.0001014300000000 ] - [ -0.0002303600000000, 0.0002009200000000, -0.0000043900000000 ] - [ 0.0004399000000000, 0.0008019800000000, -0.0003926200000000 ] - [ 0.0003339800000000, 0.0007856500000000, -0.0004355500000000 ] - [ 0.0004314100000000, 0.0001507100000000, 0.0001595100000000 ] - [ 0.0003328900000000, 0.0001660500000000, 0.0000425400000000 ] - [ 0.0004399000000000, -0.0008019800000000, -0.0003926200000000 ] - [ 0.0003339800000000, -0.0007856500000000, -0.0004355500000000 ] - [ 0.0006756400000000, -0.0021111900000000, 0.0018948000000000 ] - [ -0.0002875300000000, -0.0007144900000000, 0.0004319000000000 ] - [ 0.0006756400000000, 0.0021111900000000, 0.0018948000000000 ] - [ -0.0002875300000000, 0.0007144900000000, 0.0004319000000000 ] - [ 0.0005713400000000, -0.0001023800000000, -0.0002933300000000 ] - [ 0.0005713400000000, 0.0001023800000000, -0.0002933300000000 ] - [ -0.0183518300000000, 0.0000000000000000, -0.0083325900000000 ] - [ -0.0004790500000000, 0.0000000000000000, -0.0003828200000000 ] - [ -0.0002431800000000, 0.0001703500000000, 0.0000197800000000 ] - [ -0.0002431800000000, -0.0001703500000000, 0.0000197800000000 ] - [ -0.0001850200000000, 0.0000000000000000, -0.0002663200000000 ] - [ -0.0000994400000000, 0.0000000000000000, -0.0001154200000000 ] - [ 0.0004487200000000, 0.0002200800000000, 0.0001881700000000 ] - [ 0.0004487200000000, -0.0002200800000000, 0.0001881700000000 ] - [ -0.0001391300000000, 0.0000000000000000, 0.0000784600000000 ] - [ -0.0000663500000000, 0.0000000000000000, -0.0000106600000000 ] - [ 0.0000010600000000, -0.0001876600000000, -0.0000207100000000 ] - [ 0.0000010600000000, 0.0001876600000000, -0.0000207100000000 ] - [ 0.0000608900000000, 0.0000000000000000, 0.0000461900000000 ] - [ -0.0006596900000000, 0.0000000000000000, 0.0002508200000000 ] - [ 0.0008651500000000, 0.0000000000000000, -0.0002395300000000 ] - [ 0.0007081900000000, 0.0000000000000000, -0.0002382200000000 ] - [ -0.0003020700000000, 0.0000247400000000, -0.0001971500000000 ] - [ -0.0003020700000000, -0.0000247400000000, -0.0001971500000000 ] - [ 0.0003865200000000, 0.0000000000000000, 0.0002900700000000 ] - [ 0.0001356600000000, 0.0000000000000000, 0.0001330000000000 ] - [ 0.0003702700000000, -0.0001915800000000, 0.0001620000000000 ] - [ 0.0003702700000000, 0.0001915800000000, 0.0001620000000000 ] - [ 0.0020148200000000, 0.0000000000000000, 0.0006601600000000 ] - [ 0.0004652900000000, 0.0000000000000000, 0.0003795400000000 ] - [ 0.0004306600000000, 0.0003648800000000, 0.0001989100000000 ] - [ 0.0004306600000000, -0.0003648800000000, 0.0001989100000000 ] - [ 0.0002742200000000, 0.0000000000000000, 0.0001512700000000 ] - [ 0.0000404600000000, 0.0000000000000000, 0.0000070200000000 ] - [ -0.0005664900000000, -0.0001041500000000, 0.0001174700000000 ] - [ -0.0005664900000000, 0.0001041500000000, 0.0001174700000000 ]- atom: 83 displacement: [ -0.0099999944810785, 0.0000000000000000, -0.0000105061125226 ] forces: - [ 0.0002287100000000, -0.0003551700000000, -0.0002704900000000 ] - [ -0.0003522900000000, -0.0003001500000000, 0.0000650300000000 ] - [ -0.0000661900000000, -0.0000342800000000, -0.0001440200000000 ] - [ -0.0000661900000000, 0.0000342800000000, -0.0001440200000000 ] - [ -0.0004306000000000, 0.0001723500000000, 0.0008292600000000 ] - [ -0.0003448600000000, 0.0003931400000000, 0.0001934200000000 ] - [ -0.0077832300000000, 0.0000000000000000, -0.0064332200000000 ] - [ -0.0002738500000000, 0.0000000000000000, 0.0004382900000000 ] - [ -0.0004306000000000, -0.0001723500000000, 0.0008292600000000 ] - [ -0.0003448600000000, -0.0003931400000000, 0.0001934200000000 ] - [ 0.0012734100000000, 0.0028544700000000, 0.0016938900000000 ] - [ 0.0002736500000000, 0.0003402300000000, -0.0000174400000000 ] - [ -0.0002878300000000, 0.0004261700000000, -0.0004381100000000 ] - [ 0.0001471100000000, 0.0004957000000000, -0.0002566500000000 ] - [ 0.0002287100000000, 0.0003551700000000, -0.0002704900000000 ] - [ -0.0003522900000000, 0.0003001500000000, 0.0000650300000000 ] - [ -0.0001408700000000, 0.0001203800000000, -0.0004414700000000 ] - [ -0.0001408700000000, -0.0001203800000000, -0.0004414700000000 ] - [ 0.0000002200000000, 0.0000000000000000, -0.0001433000000000 ] - [ -0.0001148500000000, 0.0000000000000000, 0.0000315000000000 ] - [ -0.0002878300000000, -0.0004261700000000, -0.0004381100000000 ] - [ 0.0001471100000000, -0.0004957000000000, -0.0002566500000000 ] - [ 0.0012734100000000, -0.0028544700000000, 0.0016938900000000 ] - [ 0.0002736500000000, -0.0003402300000000, -0.0000174400000000 ] - [ -0.0004124100000000, -0.0005296900000000, -0.0000942500000000 ] - [ -0.0003918800000000, -0.0003100500000000, -0.0000098400000000 ] - [ 0.0003559700000000, 0.0000000000000000, 0.0001018600000000 ] - [ 0.0001311100000000, 0.0000000000000000, -0.0000267000000000 ] - [ -0.0005798600000000, 0.0003518000000000, 0.0006112100000000 ] - [ -0.0002508500000000, 0.0003929000000000, 0.0002287400000000 ] - [ -0.0000207500000000, -0.0000743000000000, 0.0006455700000000 ] - [ -0.0000207500000000, 0.0000743000000000, 0.0006455700000000 ] - [ -0.0005798600000000, -0.0003518000000000, 0.0006112100000000 ] - [ -0.0002508500000000, -0.0003929000000000, 0.0002287400000000 ] - [ 0.0006068700000000, 0.0004694700000000, 0.0001298700000000 ] - [ 0.0004253000000000, 0.0004011300000000, 0.0000479300000000 ] - [ 0.0005934700000000, 0.0005607000000000, -0.0000194500000000 ] - [ 0.0005602800000000, 0.0004320000000000, -0.0001572800000000 ] - [ -0.0004124100000000, 0.0005296900000000, -0.0000942500000000 ] - [ -0.0003918800000000, 0.0003100500000000, -0.0000098400000000 ] - [ 0.0005458500000000, 0.0000000000000000, -0.0000565500000000 ] - [ 0.0002388100000000, 0.0000000000000000, -0.0004742200000000 ] - [ -0.0001027000000000, -0.0005046200000000, -0.0001377200000000 ] - [ -0.0001027000000000, 0.0005046200000000, -0.0001377200000000 ] - [ 0.0005934700000000, -0.0005607000000000, -0.0000194500000000 ] - [ 0.0005602800000000, -0.0004320000000000, -0.0001572800000000 ] - [ 0.0006068700000000, -0.0004694700000000, 0.0001298700000000 ] - [ 0.0004253000000000, -0.0004011300000000, 0.0000479300000000 ] - [ -0.0004151700000000, -0.0008619900000000, 0.0010292100000000 ] - [ 0.0003733900000000, -0.0002017800000000, 0.0000178100000000 ] - [ -0.0025154700000000, 0.0017238100000000, -0.0028461200000000 ] - [ -0.0002382900000000, -0.0002906600000000, -0.0000135900000000 ] - [ -0.0025154700000000, -0.0017238100000000, -0.0028461200000000 ] - [ -0.0002382900000000, 0.0002906600000000, -0.0000135900000000 ] - [ 0.0002834900000000, 0.0004430000000000, 0.0002033900000000 ] - [ 0.0002952700000000, 0.0009707900000000, -0.0003931500000000 ] - [ -0.0004151700000000, 0.0008619900000000, 0.0010292100000000 ] - [ 0.0003733900000000, 0.0002017800000000, 0.0000178100000000 ] - [ 0.0002834900000000, -0.0004430000000000, 0.0002033900000000 ] - [ 0.0002952700000000, -0.0009707900000000, -0.0003931500000000 ] - [ -0.0003314500000000, -0.0008826400000000, 0.0003656500000000 ] - [ -0.0002517900000000, -0.0008375200000000, 0.0004299600000000 ] - [ -0.0003314500000000, 0.0008826400000000, 0.0003656500000000 ] - [ -0.0002517900000000, 0.0008375200000000, 0.0004299600000000 ] - [ 0.0001005300000000, -0.0003293200000000, -0.0001341000000000 ] - [ 0.0001984000000000, -0.0003154600000000, -0.0000191700000000 ] - [ -0.0002049300000000, -0.0002090200000000, -0.0001235200000000 ] - [ -0.0003011200000000, -0.0002804200000000, -0.0000193900000000 ] - [ -0.0002049300000000, 0.0002090200000000, -0.0001235200000000 ] - [ -0.0003011200000000, 0.0002804200000000, -0.0000193900000000 ] - [ 0.0000812900000000, 0.0008597600000000, -0.0004931000000000 ] - [ 0.0001864500000000, 0.0008762700000000, -0.0004499900000000 ] - [ 0.0001005300000000, 0.0003293200000000, -0.0001341000000000 ] - [ 0.0001984000000000, 0.0003154600000000, -0.0000191700000000 ] - [ 0.0000812900000000, -0.0008597600000000, -0.0004931000000000 ] - [ 0.0001864500000000, -0.0008762700000000, -0.0004499900000000 ] - [ -0.0012045200000000, 0.0004487600000000, -0.0010109000000000 ] - [ -0.0002335900000000, -0.0009464200000000, 0.0004532700000000 ] - [ -0.0012045200000000, -0.0004487600000000, -0.0010109000000000 ] - [ -0.0002335900000000, 0.0009464200000000, 0.0004532700000000 ] - [ 0.0007715500000000, 0.0001022600000000, -0.0001921900000000 ] - [ 0.0007715500000000, -0.0001022600000000, -0.0001921900000000 ] - [ 0.0177213100000000, 0.0000000000000000, 0.0081211100000000 ] - [ -0.0003078700000000, 0.0000000000000000, -0.0002423700000000 ] - [ 0.0002562300000000, -0.0001700000000000, 0.0001988900000000 ] - [ 0.0002562300000000, 0.0001700000000000, 0.0001988900000000 ] - [ 0.0001720800000000, 0.0000000000000000, 0.0000452400000000 ] - [ 0.0000871600000000, 0.0000000000000000, -0.0001049100000000 ] - [ 0.0003381600000000, -0.0002199700000000, 0.0004381200000000 ] - [ 0.0003381600000000, 0.0002199700000000, 0.0004381200000000 ] - [ 0.0001391900000000, 0.0000000000000000, -0.0000800700000000 ] - [ 0.0000660400000000, 0.0000000000000000, 0.0000104600000000 ] - [ -0.0000003500000000, 0.0001886400000000, 0.0000178800000000 ] - [ -0.0000003500000000, -0.0001886400000000, 0.0000178800000000 ] - [ -0.0014211800000000, 0.0000000000000000, 0.0004417100000000 ] - [ -0.0006835300000000, 0.0000000000000000, 0.0002339200000000 ] - [ 0.0004786200000000, 0.0000000000000000, -0.0002455500000000 ] - [ 0.0006349400000000, 0.0000000000000000, -0.0002467000000000 ] - [ -0.0004846400000000, -0.0000248500000000, -0.0004282100000000 ] - [ -0.0004846400000000, 0.0000248500000000, -0.0004282100000000 ] - [ -0.0003743800000000, 0.0000000000000000, -0.0000700700000000 ] - [ -0.0001234400000000, 0.0000000000000000, 0.0000871900000000 ] - [ -0.0003818500000000, 0.0001909000000000, -0.0003815600000000 ] - [ -0.0003818500000000, -0.0001909000000000, -0.0003815600000000 ] - [ -0.0011795700000000, 0.0000000000000000, -0.0000272900000000 ] - [ 0.0003212300000000, 0.0000000000000000, 0.0002454400000000 ] - [ -0.0004312500000000, -0.0003658900000000, -0.0001989800000000 ] - [ -0.0004312500000000, 0.0003658900000000, -0.0001989800000000 ] - [ -0.0002730800000000, 0.0000000000000000, -0.0001502300000000 ] - [ -0.0000404900000000, 0.0000000000000000, -0.0000070000000000 ] - [ -0.0007765800000000, 0.0001037000000000, 0.0003673100000000 ] - [ -0.0007765800000000, -0.0001037000000000, 0.0003673100000000 ]- atom: 83 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000136800000000, 0.0000042500000000, -0.0002186800000000 ] - [ -0.0004136700000000, -0.0006743000000000, -0.0000413900000000 ] - [ 0.0002868300000000, -0.0001937700000000, -0.0001589200000000 ] - [ -0.0001155100000000, -0.0001928200000000, 0.0000729200000000 ] - [ -0.0002954600000000, 0.0009669200000000, -0.0002210100000000 ] - [ -0.0001351400000000, 0.0002239000000000, 0.0002298800000000 ] - [ -0.0001533100000000, -0.0011425000000000, 0.0005025100000000 ] - [ -0.0001468700000000, -0.0002802300000000, 0.0005052500000000 ] - [ -0.0002905800000000, -0.0000278000000000, 0.0005826800000000 ] - [ -0.0004496200000000, -0.0007731000000000, 0.0001364100000000 ] - [ -0.0009730600000000, 0.0056370400000000, 0.0016361900000000 ] - [ 0.0004220000000000, -0.0003493400000000, 0.0002306000000000 ] - [ -0.0000983400000000, 0.0014006700000000, -0.0008559200000000 ] - [ 0.0002892200000000, 0.0000787300000000, -0.0001064700000000 ] - [ -0.0007633500000000, 0.0008399200000000, 0.0002405500000000 ] - [ -0.0003579600000000, 0.0001634900000000, 0.0000605100000000 ] - [ -0.0001038000000000, -0.0008123600000000, -0.0008573800000000 ] - [ 0.0004005300000000, -0.0008132500000000, -0.0001517500000000 ] - [ -0.0000881500000000, 0.0002758500000000, 0.0000443400000000 ] - [ -0.0000867600000000, -0.0001966200000000, 0.0000444400000000 ] - [ 0.0006841200000000, 0.0004009900000000, 0.0004889400000000 ] - [ 0.0002970200000000, -0.0009175600000000, -0.0002602600000000 ] - [ 0.0017115800000000, 0.0045487600000000, -0.0014013600000000 ] - [ 0.0003500700000000, -0.0011898600000000, -0.0002565600000000 ] - [ -0.0001981000000000, -0.0000087900000000, 0.0004259300000000 ] - [ -0.0004597600000000, -0.0007642500000000, -0.0001407400000000 ] - [ 0.0000860700000000, 0.0002203100000000, -0.0000449900000000 ] - [ 0.0000868500000000, -0.0002190100000000, -0.0000446100000000 ] - [ 0.0002975900000000, 0.0011179100000000, -0.0006013900000000 ] - [ -0.0002294400000000, 0.0000859900000000, 0.0002982600000000 ] - [ -0.0000442500000000, -0.0000802600000000, 0.0006647200000000 ] - [ -0.0002521700000000, -0.0000805300000000, 0.0003442600000000 ] - [ -0.0008805500000000, 0.0001220300000000, 0.0009666600000000 ] - [ -0.0003569400000000, -0.0009107100000000, 0.0000671100000000 ] - [ 0.0003460700000000, 0.0005318500000000, -0.0000821400000000 ] - [ 0.0003950500000000, 0.0002997700000000, 0.0000329400000000 ] - [ 0.0003359300000000, 0.0007089100000000, -0.0002091900000000 ] - [ 0.0002156500000000, 0.0002282200000000, -0.0001614800000000 ] - [ -0.0005729800000000, 0.0008289300000000, -0.0004078600000000 ] - [ -0.0003122700000000, 0.0000731800000000, 0.0001600100000000 ] - [ 0.0001470900000000, 0.0001900200000000, -0.0005047500000000 ] - [ 0.0001473000000000, -0.0001848400000000, -0.0005048900000000 ] - [ 0.0000962600000000, -0.0006940300000000, -0.0000964600000000 ] - [ -0.0002712500000000, -0.0006941100000000, 0.0001841100000000 ] - [ 0.0002481700000000, -0.0002866400000000, -0.0001576900000000 ] - [ 0.0003691100000000, -0.0007690100000000, -0.0002047000000000 ] - [ 0.0004250800000000, -0.0003044700000000, 0.0000616100000000 ] - [ 0.0003770000000000, -0.0005376600000000, -0.0000524200000000 ] - [ 0.0018998400000000, 0.0017731300000000, -0.0029055800000000 ] - [ 0.0002150500000000, -0.0000395600000000, 0.0001147500000000 ] - [ -0.0015550800000000, 0.0009073900000000, -0.0012526500000000 ] - [ -0.0002721900000000, -0.0001260000000000, -0.0000292400000000 ] - [ 0.0010320900000000, 0.0013964300000000, 0.0012350000000000 ] - [ -0.0002594900000000, 0.0003544300000000, 0.0000055900000000 ] - [ 0.0009585400000000, 0.0010970000000000, -0.0011751000000000 ] - [ 0.0001522600000000, 0.0010696500000000, -0.0004395400000000 ] - [ -0.0013917100000000, 0.0022628900000000, 0.0029536800000000 ] - [ 0.0003150800000000, 0.0004424600000000, -0.0000899700000000 ] - [ -0.0004220300000000, -0.0005700200000000, 0.0002692900000000 ] - [ 0.0003682800000000, -0.0005933400000000, -0.0004460500000000 ] - [ -0.0002422100000000, -0.0009821800000000, 0.0003589200000000 ] - [ -0.0002552900000000, -0.0007237700000000, 0.0004972700000000 ] - [ -0.0002770000000000, 0.0006802800000000, 0.0005260000000000 ] - [ -0.0002655600000000, 0.0009380600000000, 0.0003879800000000 ] - [ 0.0002208300000000, -0.0003325100000000, -0.0000282500000000 ] - [ 0.0002868100000000, -0.0001207600000000, 0.0000688000000000 ] - [ -0.0002316000000000, -0.0003359600000000, -0.0002250700000000 ] - [ -0.0002265900000000, -0.0001072300000000, 0.0000387600000000 ] - [ -0.0002994500000000, 0.0001458800000000, 0.0002028600000000 ] - [ -0.0003042700000000, 0.0003742300000000, -0.0000621700000000 ] - [ 0.0003915900000000, 0.0006700700000000, -0.0004445900000000 ] - [ 0.0002397900000000, 0.0009946000000000, -0.0004426400000000 ] - [ 0.0003110200000000, 0.0001490700000000, 0.0000520100000000 ] - [ 0.0002449600000000, 0.0003603200000000, -0.0000452000000000 ] - [ 0.0001299100000000, -0.0009915400000000, -0.0004409200000000 ] - [ 0.0002807800000000, -0.0006670300000000, -0.0004431300000000 ] - [ -0.0021924700000000, 0.0011516500000000, -0.0029805300000000 ] - [ -0.0002029000000000, -0.0006484900000000, 0.0005252600000000 ] - [ 0.0016967600000000, 0.0028188800000000, 0.0038928100000000 ] - [ -0.0003169200000000, 0.0010135000000000, 0.0003612700000000 ] - [ 0.0006055800000000, 0.0016037100000000, -0.0005608600000000 ] - [ 0.0007368000000000, 0.0016440400000000, 0.0000762800000000 ] - [ -0.0003784600000000, -0.0236899100000000, -0.0005924600000000 ] - [ -0.0003935200000000, 0.0005526500000000, -0.0003127100000000 ] - [ 0.0004672500000000, 0.0004341300000000, -0.0001941000000000 ] - [ -0.0004576700000000, 0.0004347500000000, 0.0004152900000000 ] - [ -0.0000076400000000, -0.0007088800000000, -0.0001071500000000 ] - [ -0.0000065100000000, 0.0002987600000000, -0.0001100500000000 ] - [ 0.0006125800000000, 0.0001624900000000, 0.0005886400000000 ] - [ 0.0001733000000000, 0.0001611200000000, 0.0000345200000000 ] - [ 0.0000009900000000, -0.0010281900000000, -0.0000004300000000 ] - [ 0.0000000500000000, 0.0004945300000000, 0.0000001700000000 ] - [ -0.0001805800000000, 0.0004704700000000, -0.0002053000000000 ] - [ 0.0001817300000000, 0.0004714600000000, 0.0002041400000000 ] - [ -0.0006701400000000, -0.0003836800000000, 0.0002413300000000 ] - [ -0.0006717300000000, 0.0002595100000000, 0.0002423700000000 ] - [ 0.0006718700000000, -0.0001939800000000, -0.0002424700000000 ] - [ 0.0006717100000000, 0.0001832400000000, -0.0002424600000000 ] - [ -0.0004177700000000, 0.0000074800000000, -0.0003776600000000 ] - [ -0.0003682700000000, 0.0000068200000000, -0.0002468700000000 ] - [ 0.0000072000000000, -0.0006206500000000, 0.0001104200000000 ] - [ 0.0000066200000000, 0.0002731100000000, 0.0001100700000000 ] - [ -0.0004513900000000, 0.0003084300000000, -0.0004968100000000 ] - [ 0.0004404100000000, 0.0003085600000000, 0.0002768500000000 ] - [ 0.0003929600000000, -0.0006391900000000, 0.0003123600000000 ] - [ 0.0003934200000000, 0.0003329900000000, 0.0003127600000000 ] - [ 0.0002126800000000, 0.0001762900000000, 0.0001153200000000 ] - [ -0.0002113100000000, 0.0001742700000000, -0.0001146700000000 ] - [ 0.0000018100000000, -0.0002975900000000, 0.0000012100000000 ] - [ -0.0000001000000000, 0.0002521100000000, -0.0000000800000000 ] - [ -0.0008432800000000, 0.0001693400000000, 0.0003553200000000 ] - [ -0.0004990800000000, 0.0001704600000000, 0.0001295700000000 ]- atom: 83 displacement: [ -0.0043455029786619, 0.0000000000000000, 0.0090064756626797 ] forces: - [ -0.0010765200000000, -0.0006173400000000, 0.0006387700000000 ] - [ -0.0004035000000000, -0.0004651000000000, 0.0000306500000000 ] - [ -0.0000462000000000, -0.0000656100000000, 0.0000054200000000 ] - [ -0.0000462000000000, 0.0000656100000000, 0.0000054200000000 ] - [ -0.0000958200000000, 0.0004973100000000, -0.0004788600000000 ] - [ -0.0001421800000000, 0.0005335600000000, 0.0001905000000000 ] - [ -0.0005926200000000, 0.0000000000000000, 0.0016690400000000 ] - [ -0.0000827700000000, 0.0000000000000000, 0.0005522000000000 ] - [ -0.0000958200000000, -0.0004973100000000, -0.0004788600000000 ] - [ -0.0001421800000000, -0.0005335600000000, 0.0001905000000000 ] - [ 0.0000616900000000, 0.0054820600000000, 0.0042991400000000 ] - [ 0.0004071000000000, 0.0003832700000000, 0.0001529700000000 ] - [ -0.0001084700000000, 0.0005067800000000, -0.0009223000000000 ] - [ 0.0003836500000000, 0.0005483500000000, -0.0002561700000000 ] - [ -0.0010765200000000, 0.0006173400000000, 0.0006387700000000 ] - [ -0.0004035000000000, 0.0004651000000000, 0.0000306500000000 ] - [ 0.0002603500000000, 0.0006603100000000, -0.0000789700000000 ] - [ 0.0002603500000000, -0.0006603100000000, -0.0000789700000000 ] - [ -0.0002632200000000, 0.0000000000000000, -0.0001176800000000 ] - [ -0.0000411600000000, 0.0000000000000000, 0.0000420900000000 ] - [ -0.0001084700000000, -0.0005067800000000, -0.0009223000000000 ] - [ 0.0003836500000000, -0.0005483500000000, -0.0002561700000000 ] - [ 0.0000616900000000, -0.0054820600000000, 0.0042991400000000 ] - [ 0.0004071000000000, -0.0003832700000000, 0.0001529700000000 ] - [ -0.0002364600000000, -0.0003178900000000, 0.0000974600000000 ] - [ -0.0003441600000000, -0.0004808100000000, 0.0000121400000000 ] - [ -0.0000966000000000, 0.0000000000000000, -0.0001207800000000 ] - [ 0.0000749800000000, 0.0000000000000000, -0.0000634800000000 ] - [ -0.0000714100000000, 0.0006179100000000, -0.0002651300000000 ] - [ -0.0003020900000000, 0.0005565300000000, 0.0001393200000000 ] - [ -0.0002225300000000, 0.0000343400000000, 0.0003833200000000 ] - [ -0.0002225300000000, -0.0000343400000000, 0.0003833200000000 ] - [ -0.0000714100000000, -0.0006179100000000, -0.0002651300000000 ] - [ -0.0003020900000000, -0.0005565300000000, 0.0001393200000000 ] - [ 0.0002661100000000, 0.0003610500000000, -0.0001340000000000 ] - [ 0.0003812100000000, 0.0004578200000000, -0.0000415000000000 ] - [ -0.0000140500000000, 0.0004079600000000, -0.0002796600000000 ] - [ 0.0000515000000000, 0.0005752300000000, -0.0001681300000000 ] - [ -0.0002364600000000, 0.0003178900000000, 0.0000974600000000 ] - [ -0.0003441600000000, 0.0004808100000000, 0.0000121400000000 ] - [ 0.0000087100000000, 0.0000000000000000, -0.0004429900000000 ] - [ 0.0000898800000000, 0.0000000000000000, -0.0005214200000000 ] - [ -0.0000617100000000, 0.0005295100000000, 0.0002631100000000 ] - [ -0.0000617100000000, -0.0005295100000000, 0.0002631100000000 ] - [ -0.0000140500000000, -0.0004079600000000, -0.0002796600000000 ] - [ 0.0000515000000000, -0.0005752300000000, -0.0001681300000000 ] - [ 0.0002661100000000, -0.0003610500000000, -0.0001340000000000 ] - [ 0.0003812100000000, -0.0004578200000000, -0.0000415000000000 ] - [ -0.0017975300000000, -0.0027188400000000, 0.0024839800000000 ] - [ 0.0002103100000000, -0.0002023100000000, -0.0000334900000000 ] - [ 0.0021164800000000, -0.0012169300000000, 0.0013531100000000 ] - [ -0.0003176700000000, -0.0002418600000000, -0.0000319300000000 ] - [ 0.0021164800000000, 0.0012169300000000, 0.0013531100000000 ] - [ -0.0003176700000000, 0.0002418600000000, -0.0000319300000000 ] - [ -0.0001454800000000, 0.0002004900000000, 0.0005657900000000 ] - [ 0.0002149800000000, 0.0009744800000000, -0.0004086600000000 ] - [ -0.0017975300000000, 0.0027188400000000, 0.0024839800000000 ] - [ 0.0002103100000000, 0.0002023100000000, -0.0000334900000000 ] - [ -0.0001454800000000, -0.0002004900000000, 0.0005657900000000 ] - [ 0.0002149800000000, -0.0009744800000000, -0.0004086600000000 ] - [ -0.0001543600000000, -0.0008482300000000, 0.0004766300000000 ] - [ -0.0002865100000000, -0.0008154200000000, 0.0004366400000000 ] - [ -0.0001543600000000, 0.0008482300000000, 0.0004766300000000 ] - [ -0.0002865100000000, 0.0008154200000000, 0.0004366400000000 ] - [ 0.0003572100000000, -0.0002747700000000, 0.0000390100000000 ] - [ 0.0003193100000000, -0.0001766100000000, 0.0000307400000000 ] - [ -0.0003843400000000, -0.0002976000000000, 0.0000482500000000 ] - [ -0.0002468100000000, -0.0002231400000000, -0.0000049700000000 ] - [ -0.0003843400000000, 0.0002976000000000, 0.0000482500000000 ] - [ -0.0002468100000000, 0.0002231400000000, -0.0000049700000000 ] - [ 0.0005294200000000, 0.0007480200000000, -0.0004640000000000 ] - [ 0.0003018400000000, 0.0008133900000000, -0.0004721700000000 ] - [ 0.0003572100000000, 0.0002747700000000, 0.0000390100000000 ] - [ 0.0003193100000000, 0.0001766100000000, 0.0000307400000000 ] - [ 0.0005294200000000, -0.0007480200000000, -0.0004640000000000 ] - [ 0.0003018400000000, -0.0008133900000000, -0.0004721700000000 ] - [ 0.0012979500000000, -0.0028267000000000, 0.0021950200000000 ] - [ -0.0002978600000000, -0.0007774300000000, 0.0004388900000000 ] - [ 0.0012979500000000, 0.0028267000000000, 0.0021950200000000 ] - [ -0.0002978600000000, 0.0007774300000000, 0.0004388900000000 ] - [ 0.0006728900000000, 0.0003657700000000, -0.0002176100000000 ] - [ 0.0006728900000000, -0.0003657700000000, -0.0002176100000000 ] - [ 0.0000649500000000, 0.0000000000000000, -0.0246450500000000 ] - [ -0.0004193900000000, 0.0000000000000000, -0.0004000200000000 ] - [ -0.0004451200000000, -0.0000906000000000, 0.0005798600000000 ] - [ -0.0004451200000000, 0.0000906000000000, 0.0005798600000000 ] - [ -0.0003388900000000, 0.0000000000000000, 0.0009614000000000 ] - [ -0.0000791300000000, 0.0000000000000000, -0.0001004200000000 ] - [ 0.0002567100000000, 0.0001538400000000, -0.0001724400000000 ] - [ 0.0002567100000000, -0.0001538400000000, -0.0001724400000000 ] - [ -0.0001524300000000, 0.0000000000000000, 0.0003849500000000 ] - [ -0.0000303400000000, 0.0000000000000000, 0.0000215800000000 ] - [ -0.0002005000000000, -0.0000096600000000, 0.0002688600000000 ] - [ -0.0002005000000000, 0.0000096600000000, 0.0002688600000000 ] - [ -0.0008186000000000, 0.0000000000000000, 0.0001107400000000 ] - [ -0.0006958900000000, 0.0000000000000000, 0.0002735000000000 ] - [ 0.0007092200000000, 0.0000000000000000, -0.0002606700000000 ] - [ 0.0006865300000000, 0.0000000000000000, -0.0002338500000000 ] - [ -0.0003291200000000, 0.0000481500000000, -0.0002089100000000 ] - [ -0.0003291200000000, -0.0000481500000000, -0.0002089100000000 ] - [ 0.0003613800000000, 0.0000000000000000, 0.0003097600000000 ] - [ 0.0000885400000000, 0.0000000000000000, 0.0001011200000000 ] - [ 0.0003326700000000, -0.0001551700000000, 0.0001939700000000 ] - [ 0.0003326700000000, 0.0001551700000000, 0.0001939700000000 ] - [ 0.0000095100000000, 0.0000000000000000, 0.0001587600000000 ] - [ 0.0004224500000000, 0.0000000000000000, 0.0003855700000000 ] - [ 0.0003229600000000, 0.0003716300000000, 0.0001829200000000 ] - [ 0.0003229600000000, -0.0003716300000000, 0.0001829200000000 ] - [ 0.0002989900000000, 0.0000000000000000, 0.0001705900000000 ] - [ 0.0000121800000000, 0.0000000000000000, -0.0000067100000000 ] - [ -0.0006220900000000, -0.0000184500000000, 0.0000183100000000 ] - [ -0.0006220900000000, 0.0000184500000000, 0.0000183100000000 ]- atom: 83 displacement: [ 0.0043455029786619, 0.0000000000000000, -0.0090064756626797 ] forces: - [ 0.0003029300000000, -0.0002179600000000, -0.0006184300000000 ] - [ -0.0003685800000000, -0.0003717000000000, -0.0000108000000000 ] - [ 0.0002252600000000, 0.0000653700000000, -0.0000989200000000 ] - [ 0.0002252600000000, -0.0000653700000000, -0.0000989200000000 ] - [ -0.0004878400000000, 0.0005010500000000, 0.0008415200000000 ] - [ -0.0004424300000000, 0.0004625300000000, 0.0001751500000000 ] - [ 0.0002427100000000, 0.0000000000000000, -0.0007030500000000 ] - [ -0.0002123700000000, 0.0000000000000000, 0.0004571300000000 ] - [ -0.0004878400000000, -0.0005010500000000, 0.0008415200000000 ] - [ -0.0004424300000000, -0.0004625300000000, 0.0001751500000000 ] - [ 0.0007362000000000, -0.0044254700000000, -0.0041804300000000 ] - [ 0.0003645900000000, 0.0004518400000000, -0.0001698900000000 ] - [ 0.0006953900000000, 0.0004937500000000, 0.0005564300000000 ] - [ 0.0002020400000000, 0.0004489500000000, -0.0001094800000000 ] - [ 0.0003029300000000, 0.0002179600000000, -0.0006184300000000 ] - [ -0.0003685800000000, 0.0003717000000000, -0.0000108000000000 ] - [ 0.0000308800000000, -0.0006571000000000, -0.0009273400000000 ] - [ 0.0000308800000000, 0.0006571000000000, -0.0009273400000000 ] - [ 0.0000927200000000, 0.0000000000000000, 0.0002094500000000 ] - [ -0.0001327600000000, 0.0000000000000000, 0.0000466700000000 ] - [ 0.0006953900000000, -0.0004937500000000, 0.0005564300000000 ] - [ 0.0002020400000000, -0.0004489500000000, -0.0001094800000000 ] - [ 0.0007362000000000, 0.0044254700000000, -0.0041804300000000 ] - [ 0.0003645900000000, -0.0004518400000000, -0.0001698900000000 ] - [ -0.0005359600000000, -0.0005223500000000, -0.0000810200000000 ] - [ -0.0004284600000000, -0.0003566700000000, 0.0000068800000000 ] - [ 0.0002703100000000, 0.0000000000000000, 0.0000318000000000 ] - [ 0.0000988500000000, 0.0000000000000000, -0.0000255300000000 ] - [ -0.0005161400000000, 0.0003778000000000, 0.0006326800000000 ] - [ -0.0002846600000000, 0.0004404900000000, 0.0002269200000000 ] - [ -0.0000729300000000, -0.0000345600000000, 0.0006261800000000 ] - [ -0.0000729300000000, 0.0000345600000000, 0.0006261800000000 ] - [ -0.0005161400000000, -0.0003778000000000, 0.0006326800000000 ] - [ -0.0002846600000000, -0.0004404900000000, 0.0002269200000000 ] - [ 0.0005061000000000, 0.0004755100000000, 0.0001142100000000 ] - [ 0.0003909300000000, 0.0003793300000000, 0.0000218300000000 ] - [ 0.0005991500000000, 0.0005882700000000, -0.0000865400000000 ] - [ 0.0005338200000000, 0.0004217500000000, -0.0001980600000000 ] - [ -0.0005359600000000, 0.0005223500000000, -0.0000810200000000 ] - [ -0.0004284600000000, 0.0003566700000000, 0.0000068800000000 ] - [ 0.0002866600000000, 0.0000000000000000, -0.0005656800000000 ] - [ 0.0002049300000000, 0.0000000000000000, -0.0004885000000000 ] - [ -0.0001099000000000, -0.0005294700000000, -0.0001738200000000 ] - [ -0.0001099000000000, 0.0005294700000000, -0.0001738200000000 ] - [ 0.0005991500000000, -0.0005882700000000, -0.0000865400000000 ] - [ 0.0005338200000000, -0.0004217500000000, -0.0001980600000000 ] - [ 0.0005061000000000, -0.0004755100000000, 0.0001142100000000 ] - [ 0.0003909300000000, -0.0003793300000000, 0.0000218300000000 ] - [ 0.0022953500000000, 0.0022107400000000, -0.0024495300000000 ] - [ 0.0003216000000000, -0.0002787900000000, 0.0000560100000000 ] - [ -0.0026500600000000, 0.0007349100000000, -0.0013615300000000 ] - [ -0.0002139100000000, -0.0002398700000000, 0.0000083500000000 ] - [ -0.0026500600000000, -0.0007349100000000, -0.0013615300000000 ] - [ -0.0002139100000000, 0.0002398700000000, 0.0000083500000000 ] - [ 0.0006820100000000, 0.0014860900000000, -0.0014728500000000 ] - [ 0.0003057500000000, 0.0006831200000000, -0.0004769800000000 ] - [ 0.0022953500000000, -0.0022107400000000, -0.0024495300000000 ] - [ 0.0003216000000000, 0.0002787900000000, 0.0000560100000000 ] - [ 0.0006820100000000, -0.0014860900000000, -0.0014728500000000 ] - [ 0.0003057500000000, -0.0006831200000000, -0.0004769800000000 ] - [ -0.0003670000000000, -0.0008127600000000, 0.0004093200000000 ] - [ -0.0002343100000000, -0.0008464600000000, 0.0004487400000000 ] - [ -0.0003670000000000, 0.0008127600000000, 0.0004093200000000 ] - [ -0.0002343100000000, 0.0008464600000000, 0.0004487400000000 ] - [ 0.0001740500000000, -0.0002067300000000, -0.0000157300000000 ] - [ 0.0002122000000000, -0.0003045000000000, -0.0000072300000000 ] - [ -0.0001451100000000, -0.0001834200000000, -0.0000723100000000 ] - [ -0.0002842700000000, -0.0002583400000000, -0.0000185600000000 ] - [ -0.0001451100000000, 0.0001834200000000, -0.0000723100000000 ] - [ -0.0002842700000000, 0.0002583400000000, -0.0000185600000000 ] - [ -0.0000093400000000, 0.0009143200000000, -0.0004220300000000 ] - [ 0.0002187400000000, 0.0008485500000000, -0.0004136900000000 ] - [ 0.0001740500000000, 0.0002067300000000, -0.0000157300000000 ] - [ 0.0002122000000000, 0.0003045000000000, -0.0000072300000000 ] - [ -0.0000093400000000, -0.0009143200000000, -0.0004220300000000 ] - [ 0.0002187400000000, -0.0008485500000000, -0.0004136900000000 ] - [ -0.0018033900000000, 0.0011529100000000, -0.0013104700000000 ] - [ -0.0002226600000000, -0.0008847500000000, 0.0004454700000000 ] - [ -0.0018033900000000, -0.0011529100000000, -0.0013104700000000 ] - [ -0.0002226600000000, 0.0008847500000000, 0.0004454700000000 ] - [ 0.0006692600000000, -0.0003576700000000, -0.0002649000000000 ] - [ 0.0006692600000000, 0.0003576700000000, -0.0002649000000000 ] - [ -0.0008471300000000, 0.0000000000000000, 0.0238081800000000 ] - [ -0.0003673500000000, 0.0000000000000000, -0.0002256300000000 ] - [ 0.0004532500000000, 0.0000891300000000, -0.0003584700000000 ] - [ 0.0004532500000000, -0.0000891300000000, -0.0003584700000000 ] - [ 0.0003236700000000, 0.0000000000000000, -0.0012022800000000 ] - [ 0.0000664700000000, 0.0000000000000000, -0.0001199900000000 ] - [ 0.0005289400000000, -0.0001542600000000, 0.0007955700000000 ] - [ 0.0005289400000000, 0.0001542600000000, 0.0007955700000000 ] - [ 0.0001557600000000, 0.0000000000000000, -0.0003796500000000 ] - [ 0.0000305500000000, 0.0000000000000000, -0.0000218200000000 ] - [ 0.0002036800000000, 0.0000076600000000, -0.0002722800000000 ] - [ 0.0002036800000000, -0.0000076600000000, -0.0002722800000000 ] - [ -0.0005248600000000, 0.0000000000000000, 0.0003713400000000 ] - [ -0.0006474400000000, 0.0000000000000000, 0.0002110900000000 ] - [ 0.0006340900000000, 0.0000000000000000, -0.0002242400000000 ] - [ 0.0006566600000000, 0.0000000000000000, -0.0002512700000000 ] - [ -0.0004575200000000, -0.0000479700000000, -0.0004164300000000 ] - [ -0.0004575200000000, 0.0000479700000000, -0.0004164300000000 ] - [ -0.0003492200000000, 0.0000000000000000, -0.0000903400000000 ] - [ -0.0000761100000000, 0.0000000000000000, 0.0001185800000000 ] - [ -0.0003448300000000, 0.0001554200000000, -0.0004138900000000 ] - [ -0.0003448300000000, -0.0001554200000000, -0.0004138900000000 ] - [ 0.0007778100000000, 0.0000000000000000, 0.0004701000000000 ] - [ 0.0003644400000000, 0.0000000000000000, 0.0002398300000000 ] - [ -0.0003215500000000, -0.0003700800000000, -0.0001823900000000 ] - [ -0.0003215500000000, 0.0003700800000000, -0.0001823900000000 ] - [ -0.0002981500000000, 0.0000000000000000, -0.0001697900000000 ] - [ -0.0000121600000000, 0.0000000000000000, 0.0000068000000000 ] - [ -0.0007203300000000, 0.0000180500000000, 0.0004671700000000 ] - [ -0.0007203300000000, -0.0000180500000000, 0.0004671700000000 ]- atom: 85 displacement: [ 0.0099999944810785, 0.0000000000000000, 0.0000105061125226 ] forces: - [ -0.0004091800000000, -0.0002304200000000, 0.0000225600000000 ] - [ -0.0009555800000000, -0.0002728700000000, 0.0001610300000000 ] - [ 0.0019733400000000, 0.0000000000000000, 0.0029321300000000 ] - [ 0.0002199700000000, 0.0000000000000000, -0.0000044000000000 ] - [ 0.0002120500000000, 0.0010165100000000, 0.0001774300000000 ] - [ -0.0001231200000000, 0.0003945400000000, 0.0002504600000000 ] - [ 0.0007542400000000, 0.0006027300000000, 0.0005989300000000 ] - [ 0.0007542400000000, -0.0006027300000000, 0.0005989300000000 ] - [ -0.0001231200000000, -0.0003945400000000, 0.0002504600000000 ] - [ 0.0002120500000000, -0.0010165100000000, 0.0001774300000000 ] - [ 0.0004282200000000, 0.0002405600000000, -0.0000543100000000 ] - [ -0.0003732800000000, 0.0003735300000000, 0.0003056900000000 ] - [ 0.0005718000000000, 0.0003971000000000, -0.0001341300000000 ] - [ 0.0009845400000000, 0.0003374600000000, -0.0000667900000000 ] - [ -0.0009555800000000, 0.0002728700000000, 0.0001610300000000 ] - [ -0.0004091800000000, 0.0002304200000000, 0.0000225600000000 ] - [ 0.0021048900000000, 0.0000000000000000, -0.0023177100000000 ] - [ 0.0003738800000000, 0.0000000000000000, -0.0003957700000000 ] - [ 0.0004226400000000, 0.0006270900000000, 0.0004979300000000 ] - [ 0.0004226400000000, -0.0006270900000000, 0.0004979300000000 ] - [ 0.0009845400000000, -0.0003374600000000, -0.0000667900000000 ] - [ 0.0005718000000000, -0.0003971000000000, -0.0001341300000000 ] - [ -0.0003732800000000, -0.0003735300000000, 0.0003056900000000 ] - [ 0.0004282200000000, -0.0002405600000000, -0.0000543100000000 ] - [ -0.0013389200000000, -0.0003621300000000, -0.0003361200000000 ] - [ -0.0004236300000000, -0.0002489200000000, 0.0000725300000000 ] - [ -0.0000351000000000, 0.0001049700000000, -0.0001932100000000 ] - [ -0.0000351000000000, -0.0001049700000000, -0.0001932100000000 ] - [ -0.0006370300000000, 0.0002593600000000, 0.0001363400000000 ] - [ -0.0007244000000000, 0.0007205400000000, 0.0000945000000000 ] - [ -0.0007854900000000, 0.0000000000000000, 0.0001511500000000 ] - [ -0.0003425800000000, 0.0000000000000000, 0.0004211300000000 ] - [ -0.0007244000000000, -0.0007205400000000, 0.0000945000000000 ] - [ -0.0006370300000000, -0.0002593600000000, 0.0001363400000000 ] - [ -0.0003915000000000, 0.0002474300000000, -0.0001847500000000 ] - [ 0.0002443800000000, 0.0002223600000000, -0.0000460100000000 ] - [ -0.0002103400000000, 0.0006211600000000, -0.0002725500000000 ] - [ -0.0000263400000000, 0.0002984800000000, -0.0002537300000000 ] - [ -0.0004236300000000, 0.0002489200000000, 0.0000725300000000 ] - [ -0.0013389200000000, 0.0003621300000000, -0.0003361200000000 ] - [ -0.0003668500000000, 0.0001025700000000, -0.0008086200000000 ] - [ -0.0003668500000000, -0.0001025700000000, -0.0008086200000000 ] - [ -0.0002871500000000, 0.0000000000000000, -0.0001583600000000 ] - [ -0.0001720200000000, 0.0000000000000000, -0.0000197200000000 ] - [ -0.0000263400000000, -0.0002984800000000, -0.0002537300000000 ] - [ -0.0002103400000000, -0.0006211600000000, -0.0002725500000000 ] - [ 0.0002443800000000, -0.0002223600000000, -0.0000460100000000 ] - [ -0.0003915000000000, -0.0002474300000000, -0.0001847500000000 ] - [ 0.0028150900000000, 0.0017714600000000, -0.0023084100000000 ] - [ 0.0001506800000000, -0.0003272700000000, 0.0000161800000000 ] - [ -0.0004111700000000, -0.0003676000000000, 0.0000232800000000 ] - [ 0.0011860500000000, 0.0016384900000000, -0.0017956900000000 ] - [ 0.0011860500000000, -0.0016384900000000, -0.0017956900000000 ] - [ -0.0004111700000000, 0.0003676000000000, 0.0000232800000000 ] - [ 0.0001918300000000, 0.0008453700000000, -0.0004653200000000 ] - [ 0.0030256200000000, -0.0013397000000000, 0.0018192400000000 ] - [ 0.0001506800000000, 0.0003272700000000, 0.0000161800000000 ] - [ 0.0028150900000000, -0.0017714600000000, -0.0023084100000000 ] - [ 0.0030256200000000, 0.0013397000000000, 0.0018192400000000 ] - [ 0.0001918300000000, -0.0008453700000000, -0.0004653200000000 ] - [ -0.0002648600000000, -0.0010592500000000, 0.0003137500000000 ] - [ 0.0014374900000000, 0.0011140500000000, 0.0022678400000000 ] - [ 0.0014374900000000, -0.0011140500000000, 0.0022678400000000 ] - [ -0.0002648600000000, 0.0010592500000000, 0.0003137500000000 ] - [ 0.0004778900000000, -0.0002562300000000, 0.0001290900000000 ] - [ 0.0005061900000000, -0.0000881400000000, 0.0001212500000000 ] - [ 0.0000215200000000, -0.0003170700000000, 0.0001038600000000 ] - [ -0.0001594300000000, -0.0003851500000000, 0.0000208400000000 ] - [ -0.0001594300000000, 0.0003851500000000, 0.0000208400000000 ] - [ 0.0000215200000000, 0.0003170700000000, 0.0001038600000000 ] - [ 0.0004142000000000, 0.0007597200000000, -0.0004878000000000 ] - [ 0.0003376600000000, 0.0009143000000000, -0.0004711500000000 ] - [ 0.0005061900000000, 0.0000881400000000, 0.0001212500000000 ] - [ 0.0004778900000000, 0.0002562300000000, 0.0001290900000000 ] - [ 0.0003376600000000, -0.0009143000000000, -0.0004711500000000 ] - [ 0.0004142000000000, -0.0007597200000000, -0.0004878000000000 ] - [ -0.0001088800000000, -0.0008178500000000, 0.0004078000000000 ] - [ -0.0001905500000000, -0.0009015900000000, 0.0004162700000000 ] - [ -0.0001905500000000, 0.0009015900000000, 0.0004162700000000 ] - [ -0.0001088800000000, 0.0008178500000000, 0.0004078000000000 ] - [ 0.0007636700000000, 0.0000000000000000, -0.0005718300000000 ] - [ 0.0006141900000000, 0.0000000000000000, -0.0002506500000000 ] - [ -0.0006416800000000, 0.0004620500000000, -0.0009295000000000 ] - [ -0.0006416800000000, -0.0004620500000000, -0.0009295000000000 ] - [ -0.0222229600000000, 0.0000000000000000, -0.0008917700000000 ] - [ -0.0003082100000000, 0.0000000000000000, 0.0000858800000000 ] - [ -0.0005962000000000, 0.0000223900000000, -0.0001761800000000 ] - [ -0.0005962000000000, -0.0000223900000000, -0.0001761800000000 ] - [ 0.0002159500000000, 0.0000000000000000, -0.0001359300000000 ] - [ 0.0003002200000000, 0.0000000000000000, 0.0001868800000000 ] - [ 0.0005026300000000, 0.0006226800000000, 0.0000006200000000 ] - [ 0.0005026300000000, -0.0006226800000000, 0.0000006200000000 ] - [ 0.0008016700000000, 0.0000000000000000, 0.0000076800000000 ] - [ 0.0000077600000000, 0.0000000000000000, -0.0000029800000000 ] - [ -0.0006920600000000, -0.0003416900000000, 0.0000626900000000 ] - [ -0.0006920600000000, 0.0003416900000000, 0.0000626900000000 ] - [ 0.0009233900000000, -0.0003658700000000, 0.0000457200000000 ] - [ 0.0009233900000000, 0.0003658700000000, 0.0000457200000000 ] - [ -0.0000142300000000, 0.0000000000000000, 0.0002638700000000 ] - [ -0.0002640500000000, 0.0000000000000000, -0.0001590400000000 ] - [ 0.0003222000000000, 0.0000273300000000, 0.0001708400000000 ] - [ 0.0003222000000000, -0.0000273300000000, 0.0001708400000000 ] - [ 0.0005061800000000, 0.0000000000000000, -0.0000397400000000 ] - [ 0.0002434900000000, 0.0000000000000000, -0.0000859200000000 ] - [ 0.0007685500000000, 0.0004456300000000, 0.0008695600000000 ] - [ 0.0007685500000000, -0.0004456300000000, 0.0008695600000000 ] - [ 0.0009403600000000, 0.0000000000000000, 0.0000088300000000 ] - [ 0.0000866200000000, 0.0000000000000000, 0.0000028300000000 ] - [ 0.0005080500000000, -0.0005223400000000, 0.0000036400000000 ] - [ 0.0005080500000000, 0.0005223400000000, 0.0000036400000000 ] - [ -0.0003921400000000, 0.0000000000000000, 0.0004929500000000 ] - [ -0.0006169600000000, 0.0000000000000000, 0.0002293000000000 ]- atom: 85 displacement: [ -0.0099999944810785, 0.0000000000000000, -0.0000105061125226 ] forces: - [ -0.0003630500000000, -0.0006080900000000, -0.0000027900000000 ] - [ 0.0001852400000000, -0.0005674800000000, -0.0001417500000000 ] - [ -0.0017279600000000, 0.0000000000000000, -0.0028753800000000 ] - [ -0.0000465700000000, 0.0000000000000000, -0.0000846200000000 ] - [ -0.0008799600000000, 0.0000547300000000, 0.0001912700000000 ] - [ -0.0004648100000000, 0.0006008200000000, 0.0001153500000000 ] - [ -0.0010548800000000, -0.0006056900000000, 0.0004155100000000 ] - [ -0.0010548800000000, 0.0006056900000000, 0.0004155100000000 ] - [ -0.0004648100000000, -0.0006008200000000, 0.0001153500000000 ] - [ -0.0008799600000000, -0.0000547300000000, 0.0001912700000000 ] - [ 0.0003437700000000, 0.0005962900000000, 0.0000345100000000 ] - [ 0.0011472200000000, 0.0004605300000000, -0.0003267000000000 ] - [ 0.0000147500000000, 0.0006009000000000, -0.0002322600000000 ] - [ -0.0003502800000000, 0.0006003700000000, -0.0002997200000000 ] - [ 0.0001852400000000, 0.0005674800000000, -0.0001417500000000 ] - [ -0.0003630500000000, 0.0006080900000000, -0.0000027900000000 ] - [ -0.0017523700000000, 0.0000000000000000, 0.0011771000000000 ] - [ -0.0000794800000000, 0.0000000000000000, -0.0006141300000000 ] - [ -0.0006005100000000, -0.0006302500000000, -0.0004160600000000 ] - [ -0.0006005100000000, 0.0006302500000000, -0.0004160600000000 ] - [ -0.0003502800000000, -0.0006003700000000, -0.0002997200000000 ] - [ 0.0000147500000000, -0.0006009000000000, -0.0002322600000000 ] - [ 0.0011472200000000, -0.0004605300000000, -0.0003267000000000 ] - [ 0.0003437700000000, -0.0005962900000000, 0.0000345100000000 ] - [ 0.0005697500000000, -0.0004740700000000, 0.0003583200000000 ] - [ -0.0003479800000000, -0.0005885000000000, -0.0000533800000000 ] - [ 0.0002095400000000, -0.0001050700000000, 0.0001051600000000 ] - [ 0.0002095400000000, 0.0001050700000000, 0.0001051600000000 ] - [ 0.0000515900000000, 0.0007372300000000, 0.0002297800000000 ] - [ 0.0001392300000000, 0.0002761900000000, 0.0002719900000000 ] - [ 0.0004924200000000, 0.0000000000000000, 0.0008589400000000 ] - [ 0.0000478400000000, 0.0000000000000000, 0.0005887300000000 ] - [ 0.0001392300000000, -0.0002761900000000, 0.0002719900000000 ] - [ 0.0000515900000000, -0.0007372300000000, 0.0002297800000000 ] - [ 0.0011655800000000, 0.0005904600000000, 0.0001640200000000 ] - [ 0.0005277600000000, 0.0006155100000000, 0.0000267500000000 ] - [ 0.0007985700000000, 0.0003729500000000, -0.0000934200000000 ] - [ 0.0006132800000000, 0.0006989800000000, -0.0001121100000000 ] - [ -0.0003479800000000, 0.0005885000000000, -0.0000533800000000 ] - [ 0.0005697500000000, 0.0004740700000000, 0.0003583200000000 ] - [ 0.0006633700000000, -0.0001028300000000, -0.0002004000000000 ] - [ 0.0006633700000000, 0.0001028300000000, -0.0002004000000000 ] - [ 0.0001140900000000, 0.0000000000000000, 0.0002491400000000 ] - [ -0.0000018900000000, 0.0000000000000000, 0.0001087700000000 ] - [ 0.0006132800000000, -0.0006989800000000, -0.0001121100000000 ] - [ 0.0007985700000000, -0.0003729500000000, -0.0000934200000000 ] - [ 0.0005277600000000, -0.0006155100000000, 0.0000267500000000 ] - [ 0.0011655800000000, -0.0005904600000000, 0.0001640200000000 ] - [ -0.0022800700000000, -0.0022280300000000, 0.0023031600000000 ] - [ 0.0003804400000000, -0.0001534100000000, 0.0000075200000000 ] - [ -0.0001190700000000, -0.0001129600000000, -0.0000480800000000 ] - [ -0.0017295200000000, -0.0021461700000000, 0.0018017200000000 ] - [ -0.0017295200000000, 0.0021461700000000, 0.0018017200000000 ] - [ -0.0001190700000000, 0.0001129600000000, -0.0000480800000000 ] - [ 0.0003283300000000, 0.0008160100000000, -0.0004203100000000 ] - [ -0.0025030400000000, 0.0029766600000000, -0.0026761900000000 ] - [ 0.0003804400000000, 0.0001534100000000, 0.0000075200000000 ] - [ -0.0022800700000000, 0.0022280300000000, 0.0023031600000000 ] - [ -0.0025030400000000, -0.0029766600000000, -0.0026761900000000 ] - [ 0.0003283300000000, -0.0008160100000000, -0.0004203100000000 ] - [ -0.0002552800000000, -0.0006012800000000, 0.0005732900000000 ] - [ -0.0019718800000000, -0.0028052500000000, -0.0014133900000000 ] - [ -0.0019718800000000, 0.0028052500000000, -0.0014133900000000 ] - [ -0.0002552800000000, 0.0006012800000000, 0.0005732900000000 ] - [ 0.0000526600000000, -0.0002249800000000, -0.0001060000000000 ] - [ 0.0000249100000000, -0.0003938900000000, -0.0000980600000000 ] - [ -0.0005547700000000, -0.0001639700000000, -0.0001275500000000 ] - [ -0.0003721900000000, -0.0000959300000000, -0.0000441800000000 ] - [ -0.0003721900000000, 0.0000959300000000, -0.0000441800000000 ] - [ -0.0005547700000000, 0.0001639700000000, -0.0001275500000000 ] - [ 0.0001064900000000, 0.0009020300000000, -0.0003970500000000 ] - [ 0.0001822600000000, 0.0007471200000000, -0.0004144400000000 ] - [ 0.0000249100000000, 0.0003938900000000, -0.0000980600000000 ] - [ 0.0000526600000000, 0.0002249800000000, -0.0001060000000000 ] - [ 0.0001822600000000, -0.0007471200000000, -0.0004144400000000 ] - [ 0.0001064900000000, -0.0009020300000000, -0.0003970500000000 ] - [ -0.0004134600000000, -0.0008440500000000, 0.0004770400000000 ] - [ -0.0003300000000000, -0.0007602600000000, 0.0004691700000000 ] - [ -0.0003300000000000, 0.0007602600000000, 0.0004691700000000 ] - [ -0.0004134600000000, 0.0008440500000000, 0.0004770400000000 ] - [ 0.0005785600000000, 0.0000000000000000, 0.0000834100000000 ] - [ 0.0007290000000000, 0.0000000000000000, -0.0002341000000000 ] - [ -0.0001432600000000, -0.0004622600000000, 0.0003074200000000 ] - [ -0.0001432600000000, 0.0004622600000000, 0.0003074200000000 ] - [ 0.0222265000000000, 0.0000000000000000, 0.0010969000000000 ] - [ 0.0003215400000000, 0.0000000000000000, 0.0001344300000000 ] - [ 0.0005874200000000, -0.0000293200000000, -0.0000438000000000 ] - [ 0.0005874200000000, 0.0000293200000000, -0.0000438000000000 ] - [ 0.0005724000000000, 0.0000000000000000, 0.0007693700000000 ] - [ 0.0004866600000000, 0.0000000000000000, 0.0004385700000000 ] - [ -0.0005026100000000, -0.0006236900000000, -0.0000005900000000 ] - [ -0.0005026100000000, 0.0006236900000000, -0.0000005900000000 ] - [ -0.0007858500000000, 0.0000000000000000, -0.0000075600000000 ] - [ -0.0000082600000000, 0.0000000000000000, 0.0000029700000000 ] - [ -0.0006511500000000, 0.0003438900000000, 0.0004217600000000 ] - [ -0.0006511500000000, -0.0003438900000000, 0.0004217600000000 ] - [ 0.0004182500000000, 0.0003675500000000, -0.0005320500000000 ] - [ 0.0004182500000000, -0.0003675500000000, -0.0005320500000000 ] - [ -0.0007743100000000, 0.0000000000000000, -0.0008923500000000 ] - [ -0.0005229700000000, 0.0000000000000000, -0.0004665500000000 ] - [ -0.0003109900000000, -0.0000277000000000, 0.0000491800000000 ] - [ -0.0003109900000000, 0.0000277000000000, 0.0000491800000000 ] - [ -0.0005200700000000, 0.0000000000000000, -0.0001807600000000 ] - [ -0.0002566700000000, 0.0000000000000000, -0.0001342800000000 ] - [ 0.0000170600000000, -0.0004469700000000, -0.0002458600000000 ] - [ 0.0000170600000000, 0.0004469700000000, -0.0002458600000000 ] - [ -0.0009634900000000, 0.0000000000000000, -0.0000087500000000 ] - [ -0.0000866700000000, 0.0000000000000000, -0.0000028600000000 ] - [ -0.0005102400000000, 0.0005234600000000, -0.0000036300000000 ] - [ -0.0005102400000000, -0.0005234600000000, -0.0000036300000000 ] - [ -0.0009528500000000, 0.0000000000000000, -0.0000087000000000 ] - [ -0.0007265800000000, 0.0000000000000000, 0.0002554000000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002915900000000, -0.0007552400000000, -0.0000238500000000 ] - [ -0.0009969200000000, 0.0000076100000000, 0.0001236300000000 ] - [ 0.0000929000000000, 0.0002717700000000, -0.0000417600000000 ] - [ 0.0000868400000000, -0.0002571900000000, -0.0000444900000000 ] - [ -0.0007396900000000, 0.0014272000000000, 0.0003088000000000 ] - [ -0.0004331200000000, 0.0001329400000000, 0.0001756000000000 ] - [ -0.0002125200000000, -0.0003974800000000, 0.0005708800000000 ] - [ -0.0000817000000000, -0.0003978700000000, 0.0004383000000000 ] - [ -0.0001508700000000, -0.0008641500000000, 0.0001903400000000 ] - [ 0.0000694500000000, 0.0003728300000000, 0.0000596200000000 ] - [ 0.0003565600000000, 0.0000913600000000, -0.0000864000000000 ] - [ 0.0010856400000000, 0.0009480300000000, -0.0001214200000000 ] - [ 0.0001353300000000, 0.0001496000000000, -0.0001907800000000 ] - [ 0.0011108400000000, 0.0006517800000000, -0.0001570700000000 ] - [ 0.0002264400000000, 0.0008460700000000, -0.0001024500000000 ] - [ -0.0004802400000000, 0.0000816500000000, 0.0000434800000000 ] - [ 0.0001532500000000, 0.0004974500000000, -0.0005092000000000 ] - [ 0.0001474600000000, -0.0002794200000000, -0.0005047200000000 ] - [ -0.0000510500000000, -0.0004020000000000, -0.0000674600000000 ] - [ -0.0001211500000000, -0.0004021900000000, 0.0001565500000000 ] - [ -0.0004862200000000, -0.0003069300000000, -0.0002092000000000 ] - [ 0.0004486700000000, -0.0008465000000000, -0.0001752800000000 ] - [ -0.0003136500000000, 0.0001129900000000, 0.0000990500000000 ] - [ 0.0004152700000000, -0.0007462800000000, 0.0000673100000000 ] - [ -0.0010770900000000, -0.0000109800000000, -0.0001787900000000 ] - [ -0.0003481800000000, -0.0006406600000000, 0.0000140300000000 ] - [ 0.0001011800000000, -0.0000327800000000, 0.0000556600000000 ] - [ 0.0000727600000000, -0.0000331200000000, -0.0001440900000000 ] - [ -0.0004777100000000, 0.0001905400000000, 0.0001697500000000 ] - [ -0.0002364800000000, 0.0006761000000000, 0.0001988000000000 ] - [ -0.0001467300000000, 0.0002537700000000, 0.0005053400000000 ] - [ -0.0001476700000000, -0.0002063300000000, 0.0005049100000000 ] - [ -0.0003483100000000, -0.0003185600000000, 0.0001675400000000 ] - [ -0.0001097200000000, -0.0008055700000000, 0.0001965300000000 ] - [ 0.0010122700000000, 0.0007991800000000, 0.0001691400000000 ] - [ 0.0002996700000000, 0.0001764500000000, -0.0001260400000000 ] - [ 0.0003421300000000, 0.0007254800000000, -0.0001803700000000 ] - [ 0.0001720800000000, 0.0002124300000000, -0.0001858700000000 ] - [ -0.0004239000000000, 0.0001967300000000, 0.0000050700000000 ] - [ 0.0003055200000000, 0.0008251600000000, 0.0002017800000000 ] - [ 0.0000843700000000, -0.0000247100000000, -0.0006168200000000 ] - [ 0.0002111400000000, -0.0000249900000000, -0.0003927000000000 ] - [ -0.0000865500000000, 0.0002965100000000, 0.0000446100000000 ] - [ -0.0000870000000000, -0.0002352300000000, 0.0000442600000000 ] - [ 0.0004141200000000, -0.0007838900000000, -0.0001802000000000 ] - [ 0.0002431000000000, -0.0002722000000000, -0.0001857800000000 ] - [ 0.0004725200000000, -0.0006605900000000, 0.0001062900000000 ] - [ -0.0002384700000000, -0.0000382600000000, -0.0001914800000000 ] - [ 0.0024838700000000, 0.0004497300000000, -0.0017841200000000 ] - [ 0.0002761900000000, -0.0000959500000000, 0.0000350800000000 ] - [ -0.0003610300000000, -0.0000916700000000, -0.0000463900000000 ] - [ 0.0014392900000000, 0.0007970300000000, -0.0016258800000000 ] - [ -0.0019884000000000, 0.0012835300000000, 0.0016248800000000 ] - [ -0.0001706700000000, 0.0003907300000000, 0.0000232600000000 ] - [ 0.0002599400000000, 0.0009509900000000, -0.0004018600000000 ] - [ -0.0019514600000000, 0.0015617500000000, -0.0022258000000000 ] - [ 0.0002558600000000, 0.0003851400000000, -0.0000120100000000 ] - [ -0.0019424600000000, 0.0009312200000000, 0.0017883700000000 ] - [ 0.0024805500000000, -0.0001006100000000, 0.0013589000000000 ] - [ 0.0002610800000000, -0.0007107000000000, -0.0004834500000000 ] - [ -0.0003984300000000, -0.0006759700000000, 0.0004759400000000 ] - [ 0.0016121500000000, 0.0002899800000000, 0.0021895800000000 ] - [ -0.0021520100000000, 0.0019571900000000, -0.0013283000000000 ] - [ -0.0001224900000000, 0.0009867000000000, 0.0004094400000000 ] - [ 0.0002564200000000, -0.0001298800000000, 0.0000137800000000 ] - [ 0.0003437500000000, -0.0002988500000000, 0.0000076500000000 ] - [ -0.0001441100000000, -0.0004088200000000, 0.0000357200000000 ] - [ -0.0003389200000000, -0.0000873900000000, -0.0000609100000000 ] - [ -0.0001920300000000, 0.0003941900000000, 0.0000375100000000 ] - [ -0.0003878700000000, 0.0000727100000000, -0.0000599500000000 ] - [ 0.0001839400000000, 0.0007684200000000, -0.0004460900000000 ] - [ 0.0003060500000000, 0.0009341000000000, -0.0004350100000000 ] - [ 0.0001869700000000, 0.0001824200000000, 0.0000164200000000 ] - [ 0.0002746800000000, 0.0003515900000000, 0.0000098100000000 ] - [ 0.0002143500000000, -0.0007278700000000, -0.0004506800000000 ] - [ 0.0003363600000000, -0.0008929100000000, -0.0004396900000000 ] - [ -0.0001559200000000, -0.0010109500000000, 0.0004119600000000 ] - [ -0.0003379300000000, -0.0006549200000000, 0.0004688400000000 ] - [ -0.0001823400000000, 0.0010071300000000, 0.0004164800000000 ] - [ -0.0003650900000000, 0.0006512900000000, 0.0004736900000000 ] - [ 0.0006709000000000, -0.0005581500000000, -0.0002427400000000 ] - [ 0.0006716500000000, 0.0002377600000000, -0.0002425000000000 ] - [ -0.0002229200000000, 0.0004345200000000, -0.0003301400000000 ] - [ -0.0005631600000000, 0.0004340900000000, -0.0002947700000000 ] - [ 0.0000516200000000, -0.0143371100000000, 0.0001118500000000 ] - [ 0.0000062100000000, 0.0003326900000000, 0.0001101400000000 ] - [ 0.0000204100000000, 0.0011170400000000, -0.0000960000000000 ] - [ -0.0000312100000000, 0.0010928500000000, -0.0001237800000000 ] - [ 0.0003932800000000, -0.0007087300000000, 0.0003143900000000 ] - [ 0.0003932800000000, 0.0002987100000000, 0.0003126200000000 ] - [ 0.0004865500000000, 0.0005040300000000, 0.0000103300000000 ] - [ -0.0004844000000000, 0.0005022100000000, -0.0000103600000000 ] - [ -0.0000024200000000, -0.0004408500000000, -0.0000000600000000 ] - [ 0.0000001000000000, 0.0002836000000000, 0.0000000100000000 ] - [ -0.0008245400000000, 0.0003703900000000, 0.0003070500000000 ] - [ -0.0005190600000000, 0.0003691100000000, 0.0001779500000000 ] - [ 0.0005318600000000, 0.0003081500000000, -0.0004881000000000 ] - [ 0.0008111000000000, 0.0003066900000000, 0.0000023300000000 ] - [ -0.0003937700000000, -0.0006207300000000, -0.0003134500000000 ] - [ -0.0003932700000000, 0.0002729700000000, -0.0003125500000000 ] - [ -0.0000214800000000, 0.0000147200000000, 0.0001134600000000 ] - [ 0.0000336600000000, 0.0000153200000000, 0.0001066500000000 ] - [ -0.0000064100000000, -0.0002539800000000, -0.0001101800000000 ] - [ -0.0000060900000000, 0.0002319900000000, -0.0001101100000000 ] - [ 0.0005842100000000, 0.0003086800000000, 0.0005771200000000 ] - [ 0.0002024100000000, 0.0003085100000000, 0.0000480500000000 ] - [ 0.0000022000000000, -0.0004106200000000, 0.0000000700000000 ] - [ -0.0000001300000000, 0.0003771700000000, -0.0000000300000000 ] - [ -0.0003647300000000, 0.0003897300000000, -0.0000074500000000 ] - [ 0.0003650400000000, 0.0003899200000000, 0.0000074800000000 ] - [ -0.0006726300000000, -0.0004523000000000, 0.0002420300000000 ] - [ -0.0006715500000000, 0.0002217400000000, 0.0002424900000000 ]- atom: 85 displacement: [ -0.0043455029786619, 0.0000000000000000, 0.0090064756626797 ] forces: - [ -0.0003599400000000, -0.0004866100000000, -0.0000246000000000 ] - [ 0.0001491400000000, -0.0009039800000000, -0.0003154600000000 ] - [ -0.0019890400000000, 0.0000000000000000, -0.0000775500000000 ] - [ 0.0000733200000000, 0.0000000000000000, -0.0000616200000000 ] - [ -0.0005406000000000, 0.0003035600000000, -0.0001268400000000 ] - [ -0.0003655400000000, 0.0005333900000000, 0.0001855500000000 ] - [ -0.0007775100000000, -0.0004310400000000, 0.0005141400000000 ] - [ -0.0007775100000000, 0.0004310400000000, 0.0005141400000000 ] - [ -0.0003655400000000, -0.0005333900000000, 0.0001855500000000 ] - [ -0.0005406000000000, -0.0003035600000000, -0.0001268400000000 ] - [ 0.0004032800000000, 0.0005388200000000, 0.0000611500000000 ] - [ 0.0015679800000000, 0.0010130300000000, -0.0005366800000000 ] - [ 0.0001917500000000, 0.0005323400000000, -0.0001586300000000 ] - [ 0.0000541200000000, 0.0005275500000000, 0.0008366300000000 ] - [ 0.0001491400000000, 0.0009039800000000, -0.0003154600000000 ] - [ -0.0003599400000000, 0.0004866100000000, -0.0000246000000000 ] - [ 0.0012851000000000, 0.0000000000000000, 0.0007835000000000 ] - [ 0.0000205400000000, 0.0000000000000000, -0.0005568900000000 ] - [ -0.0000432800000000, -0.0000474100000000, -0.0000275800000000 ] - [ -0.0000432800000000, 0.0000474100000000, -0.0000275800000000 ] - [ 0.0000541200000000, -0.0005275500000000, 0.0008366300000000 ] - [ 0.0001917500000000, -0.0005323400000000, -0.0001586300000000 ] - [ 0.0015679800000000, -0.0010130300000000, -0.0005366800000000 ] - [ 0.0004032800000000, -0.0005388200000000, 0.0000611500000000 ] - [ -0.0007623600000000, -0.0000990800000000, -0.0000999300000000 ] - [ -0.0003834000000000, -0.0003787700000000, 0.0001126600000000 ] - [ 0.0001591900000000, -0.0000351400000000, -0.0000335900000000 ] - [ 0.0001591900000000, 0.0000351400000000, -0.0000335900000000 ] - [ -0.0001491700000000, 0.0006034500000000, 0.0001961200000000 ] - [ -0.0001109700000000, 0.0004222600000000, 0.0003882800000000 ] - [ -0.0001537900000000, 0.0000000000000000, 0.0005959900000000 ] - [ -0.0000795800000000, 0.0000000000000000, 0.0005237500000000 ] - [ -0.0001109700000000, -0.0004222600000000, 0.0003882800000000 ] - [ -0.0001491700000000, -0.0006034500000000, 0.0001961200000000 ] - [ 0.0003711000000000, 0.0003204900000000, 0.0000564700000000 ] - [ 0.0003910900000000, 0.0004261700000000, 0.0000467400000000 ] - [ 0.0004987500000000, 0.0004386100000000, -0.0001680500000000 ] - [ 0.0004179100000000, 0.0005729300000000, -0.0001925600000000 ] - [ -0.0003834000000000, 0.0003787700000000, 0.0001126600000000 ] - [ -0.0007623600000000, 0.0000990800000000, -0.0000999300000000 ] - [ 0.0001335700000000, 0.0000054500000000, -0.0005439500000000 ] - [ 0.0001335700000000, -0.0000054500000000, -0.0005439500000000 ] - [ 0.0001949400000000, 0.0000000000000000, -0.0000462300000000 ] - [ -0.0000558500000000, 0.0000000000000000, 0.0000654100000000 ] - [ 0.0004179100000000, -0.0005729300000000, -0.0001925600000000 ] - [ 0.0004987500000000, -0.0004386100000000, -0.0001680500000000 ] - [ 0.0003910900000000, -0.0004261700000000, 0.0000467400000000 ] - [ 0.0003711000000000, -0.0003204900000000, 0.0000564700000000 ] - [ -0.0038417900000000, -0.0028030300000000, 0.0021008000000000 ] - [ 0.0003084400000000, -0.0002215300000000, 0.0000134700000000 ] - [ -0.0001849800000000, -0.0001099900000000, -0.0000306300000000 ] - [ -0.0016400300000000, -0.0015332400000000, 0.0013066800000000 ] - [ -0.0016400300000000, 0.0015332400000000, 0.0013066800000000 ] - [ -0.0001849800000000, 0.0001099900000000, -0.0000306300000000 ] - [ 0.0002747700000000, 0.0008345600000000, -0.0004491300000000 ] - [ 0.0021551500000000, -0.0000474900000000, -0.0002588600000000 ] - [ 0.0003084400000000, 0.0002215300000000, 0.0000134700000000 ] - [ -0.0038417900000000, 0.0028030300000000, 0.0021008000000000 ] - [ 0.0021551500000000, 0.0000474900000000, -0.0002588600000000 ] - [ 0.0002747700000000, -0.0008345600000000, -0.0004491300000000 ] - [ -0.0002824300000000, -0.0008439800000000, 0.0004702300000000 ] - [ -0.0002626900000000, -0.0011713700000000, 0.0000713600000000 ] - [ -0.0002626900000000, 0.0011713700000000, 0.0000713600000000 ] - [ -0.0002824300000000, 0.0008439800000000, 0.0004702300000000 ] - [ 0.0002576500000000, -0.0002193300000000, -0.0000031100000000 ] - [ 0.0003008800000000, -0.0002658000000000, -0.0000073000000000 ] - [ -0.0001547600000000, -0.0003297100000000, -0.0000969800000000 ] - [ -0.0003129700000000, -0.0001960100000000, -0.0000521300000000 ] - [ -0.0003129700000000, 0.0001960100000000, -0.0000521300000000 ] - [ -0.0001547600000000, 0.0003297100000000, -0.0000969800000000 ] - [ 0.0001562200000000, 0.0007962300000000, -0.0003362300000000 ] - [ 0.0002273100000000, 0.0007959600000000, -0.0004069000000000 ] - [ 0.0003008800000000, 0.0002658000000000, -0.0000073000000000 ] - [ 0.0002576500000000, 0.0002193300000000, -0.0000031100000000 ] - [ 0.0002273100000000, -0.0007959600000000, -0.0004069000000000 ] - [ 0.0001562200000000, -0.0007962300000000, -0.0003362300000000 ] - [ -0.0004981200000000, -0.0006964500000000, 0.0004923900000000 ] - [ -0.0002844200000000, -0.0007961200000000, 0.0004440200000000 ] - [ -0.0002844200000000, 0.0007961200000000, 0.0004440200000000 ] - [ -0.0004981200000000, 0.0006964500000000, 0.0004923900000000 ] - [ 0.0002160000000000, 0.0000000000000000, 0.0008517900000000 ] - [ 0.0006727400000000, 0.0000000000000000, -0.0002249800000000 ] - [ -0.0003652500000000, -0.0004733000000000, 0.0003843300000000 ] - [ -0.0003652500000000, 0.0004733000000000, 0.0003843300000000 ] - [ 0.0086707700000000, 0.0000000000000000, -0.0120067900000000 ] - [ 0.0001208900000000, 0.0000000000000000, 0.0000792500000000 ] - [ 0.0001909300000000, -0.0000002800000000, -0.0002374000000000 ] - [ 0.0001909300000000, 0.0000002800000000, -0.0002374000000000 ] - [ 0.0003297800000000, 0.0000000000000000, 0.0015165400000000 ] - [ 0.0004288700000000, 0.0000000000000000, 0.0003745400000000 ] - [ -0.0002444300000000, -0.0002452800000000, -0.0001746900000000 ] - [ -0.0002444300000000, 0.0002452800000000, -0.0001746900000000 ] - [ -0.0003625300000000, 0.0000000000000000, -0.0002609000000000 ] - [ -0.0000247700000000, 0.0000000000000000, -0.0000005600000000 ] - [ -0.0008207700000000, 0.0002286400000000, 0.0006262800000000 ] - [ -0.0008207700000000, -0.0002286400000000, 0.0006262800000000 ] - [ 0.0006644200000000, -0.0000315000000000, -0.0001918700000000 ] - [ 0.0006644200000000, 0.0000315000000000, -0.0001918700000000 ] - [ -0.0003959200000000, 0.0000000000000000, -0.0002845700000000 ] - [ -0.0004288000000000, 0.0000000000000000, -0.0003780700000000 ] - [ -0.0000762500000000, -0.0000149800000000, 0.0000991000000000 ] - [ -0.0000762500000000, 0.0000149800000000, 0.0000991000000000 ] - [ -0.0001652400000000, 0.0000000000000000, -0.0003138900000000 ] - [ -0.0000928100000000, 0.0000000000000000, -0.0001032700000000 ] - [ 0.0004738600000000, 0.0001536000000000, 0.0004913800000000 ] - [ 0.0004738600000000, -0.0001536000000000, 0.0004913800000000 ] - [ -0.0003866500000000, 0.0000000000000000, -0.0000164500000000 ] - [ -0.0000107700000000, 0.0000000000000000, 0.0000115200000000 ] - [ -0.0002027300000000, 0.0002116300000000, 0.0000072100000000 ] - [ -0.0002027300000000, -0.0002116300000000, 0.0000072100000000 ] - [ -0.0005426600000000, 0.0000000000000000, 0.0004328700000000 ] - [ -0.0006907500000000, 0.0000000000000000, 0.0002328000000000 ]- atom: 85 displacement: [ 0.0043455029786619, 0.0000000000000000, -0.0090064756626797 ] forces: - [ -0.0004116200000000, -0.0003508200000000, 0.0000445400000000 ] - [ -0.0009202000000000, 0.0000667000000000, 0.0003386000000000 ] - [ 0.0022161400000000, 0.0000000000000000, 0.0000673100000000 ] - [ 0.0001004200000000, 0.0000000000000000, -0.0000271300000000 ] - [ -0.0000741300000000, 0.0007228000000000, 0.0004767800000000 ] - [ -0.0002204400000000, 0.0004620000000000, 0.0001814100000000 ] - [ 0.0004810700000000, 0.0004310800000000, 0.0005005200000000 ] - [ 0.0004810700000000, -0.0004310800000000, 0.0005005200000000 ] - [ -0.0002204400000000, -0.0004620000000000, 0.0001814100000000 ] - [ -0.0000741300000000, -0.0007228000000000, 0.0004767800000000 ] - [ 0.0003683900000000, 0.0002970800000000, -0.0000815100000000 ] - [ -0.0008046500000000, -0.0001827600000000, 0.0005204600000000 ] - [ 0.0003954200000000, 0.0004646800000000, -0.0002080900000000 ] - [ 0.0005435900000000, 0.0004577400000000, -0.0012050500000000 ] - [ -0.0009202000000000, -0.0000667000000000, 0.0003386000000000 ] - [ -0.0004116200000000, 0.0003508200000000, 0.0000445400000000 ] - [ -0.0008657600000000, 0.0000000000000000, -0.0020265200000000 ] - [ 0.0002756300000000, 0.0000000000000000, -0.0004523900000000 ] - [ -0.0001270100000000, 0.0000515300000000, 0.0001158500000000 ] - [ -0.0001270100000000, -0.0000515300000000, 0.0001158500000000 ] - [ 0.0005435900000000, -0.0004577400000000, -0.0012050500000000 ] - [ 0.0003954200000000, -0.0004646800000000, -0.0002080900000000 ] - [ -0.0008046500000000, 0.0001827600000000, 0.0005204600000000 ] - [ 0.0003683900000000, -0.0002970800000000, -0.0000815100000000 ] - [ -0.0000052200000000, -0.0007378300000000, 0.0001185400000000 ] - [ -0.0003887100000000, -0.0004586800000000, -0.0000943700000000 ] - [ 0.0000155800000000, 0.0000346200000000, -0.0000560500000000 ] - [ 0.0000155800000000, -0.0000346200000000, -0.0000560500000000 ] - [ -0.0004371400000000, 0.0003926900000000, 0.0001694900000000 ] - [ -0.0004754200000000, 0.0005746900000000, -0.0000245200000000 ] - [ -0.0001418500000000, 0.0000000000000000, 0.0004118500000000 ] - [ -0.0002161100000000, 0.0000000000000000, 0.0004855000000000 ] - [ -0.0004754200000000, -0.0005746900000000, -0.0000245200000000 ] - [ -0.0004371400000000, -0.0003926900000000, 0.0001694900000000 ] - [ 0.0003967100000000, 0.0005164100000000, -0.0000764500000000 ] - [ 0.0003807500000000, 0.0004100500000000, -0.0000661400000000 ] - [ 0.0000852000000000, 0.0005581800000000, -0.0001971800000000 ] - [ 0.0001668400000000, 0.0004228800000000, -0.0001731500000000 ] - [ -0.0003887100000000, 0.0004586800000000, -0.0000943700000000 ] - [ -0.0000052200000000, 0.0007378300000000, 0.0001185400000000 ] - [ 0.0001615300000000, -0.0000052900000000, -0.0004649300000000 ] - [ 0.0001615300000000, 0.0000052900000000, -0.0004649300000000 ] - [ -0.0003714200000000, 0.0000000000000000, 0.0001356200000000 ] - [ -0.0001187100000000, 0.0000000000000000, 0.0000232900000000 ] - [ 0.0001668400000000, -0.0004228800000000, -0.0001731500000000 ] - [ 0.0000852000000000, -0.0005581800000000, -0.0001971800000000 ] - [ 0.0003807500000000, -0.0004100500000000, -0.0000661400000000 ] - [ 0.0003967100000000, -0.0005164100000000, -0.0000764500000000 ] - [ 0.0044280100000000, 0.0023768300000000, -0.0021091500000000 ] - [ 0.0002227000000000, -0.0002592800000000, 0.0000097900000000 ] - [ -0.0003468300000000, -0.0003694000000000, 0.0000059800000000 ] - [ 0.0010957800000000, 0.0010366300000000, -0.0013189300000000 ] - [ 0.0010957800000000, -0.0010366300000000, -0.0013189300000000 ] - [ -0.0003468300000000, 0.0003694000000000, 0.0000059800000000 ] - [ 0.0002455100000000, 0.0008269900000000, -0.0004363200000000 ] - [ -0.0016412700000000, 0.0017116700000000, -0.0006321900000000 ] - [ 0.0002227000000000, 0.0002592800000000, 0.0000097900000000 ] - [ 0.0044280100000000, -0.0023768300000000, -0.0021091500000000 ] - [ -0.0016412700000000, -0.0017116700000000, -0.0006321900000000 ] - [ 0.0002455100000000, -0.0008269900000000, -0.0004363200000000 ] - [ -0.0002384700000000, -0.0008184200000000, 0.0004151800000000 ] - [ -0.0002494500000000, -0.0004814900000000, 0.0008229400000000 ] - [ -0.0002494500000000, 0.0004814900000000, 0.0008229400000000 ] - [ -0.0002384700000000, 0.0008184200000000, 0.0004151800000000 ] - [ 0.0002737900000000, -0.0002624800000000, 0.0000264100000000 ] - [ 0.0002304600000000, -0.0002153100000000, 0.0000308100000000 ] - [ -0.0003761000000000, -0.0001519900000000, 0.0000741000000000 ] - [ -0.0002181100000000, -0.0002857600000000, 0.0000287000000000 ] - [ -0.0002181100000000, 0.0002857600000000, 0.0000287000000000 ] - [ -0.0003761000000000, 0.0001519900000000, 0.0000741000000000 ] - [ 0.0003624200000000, 0.0008661000000000, -0.0005506900000000 ] - [ 0.0002930300000000, 0.0008658800000000, -0.0004792900000000 ] - [ 0.0002304600000000, 0.0002153100000000, 0.0000308100000000 ] - [ 0.0002737900000000, 0.0002624800000000, 0.0000264100000000 ] - [ 0.0002930300000000, -0.0008658800000000, -0.0004792900000000 ] - [ 0.0003624200000000, -0.0008661000000000, -0.0005506900000000 ] - [ -0.0000192300000000, -0.0009674200000000, 0.0003937300000000 ] - [ -0.0002358700000000, -0.0008662100000000, 0.0004417500000000 ] - [ -0.0002358700000000, 0.0008662100000000, 0.0004417500000000 ] - [ -0.0000192300000000, 0.0009674200000000, 0.0003937300000000 ] - [ 0.0011314800000000, 0.0000000000000000, -0.0013294800000000 ] - [ 0.0006705700000000, 0.0000000000000000, -0.0002600200000000 ] - [ -0.0004195100000000, 0.0004773800000000, -0.0010134700000000 ] - [ -0.0004195100000000, -0.0004773800000000, -0.0010134700000000 ] - [ -0.0088827000000000, 0.0000000000000000, 0.0124520200000000 ] - [ -0.0001091400000000, 0.0000000000000000, 0.0001409800000000 ] - [ -0.0002044200000000, -0.0000028200000000, 0.0000165400000000 ] - [ -0.0002044200000000, 0.0000028200000000, 0.0000165400000000 ] - [ 0.0004579400000000, 0.0000000000000000, -0.0009050900000000 ] - [ 0.0003573900000000, 0.0000000000000000, 0.0002502200000000 ] - [ 0.0002445500000000, 0.0002455400000000, 0.0001763100000000 ] - [ 0.0002445500000000, -0.0002455400000000, 0.0001763100000000 ] - [ 0.0003667700000000, 0.0000000000000000, 0.0002636100000000 ] - [ 0.0000249700000000, 0.0000000000000000, 0.0000006500000000 ] - [ -0.0005255400000000, -0.0002268700000000, -0.0001382600000000 ] - [ -0.0005255400000000, 0.0002268700000000, -0.0001382600000000 ] - [ 0.0006795400000000, 0.0000298000000000, -0.0002914600000000 ] - [ 0.0006795400000000, -0.0000298000000000, -0.0002914600000000 ] - [ -0.0003893400000000, 0.0000000000000000, -0.0003386300000000 ] - [ -0.0003575400000000, 0.0000000000000000, -0.0002467700000000 ] - [ 0.0000893100000000, 0.0000151400000000, 0.0001207100000000 ] - [ 0.0000893100000000, -0.0000151400000000, 0.0001207100000000 ] - [ 0.0001534200000000, 0.0000000000000000, 0.0000949100000000 ] - [ 0.0000810400000000, 0.0000000000000000, -0.0001168000000000 ] - [ 0.0003116500000000, -0.0001556400000000, 0.0001320500000000 ] - [ 0.0003116500000000, 0.0001556400000000, 0.0001320500000000 ] - [ 0.0003849600000000, 0.0000000000000000, 0.0000150900000000 ] - [ 0.0000104600000000, 0.0000000000000000, -0.0000119800000000 ] - [ 0.0002049100000000, -0.0002147000000000, -0.0000076300000000 ] - [ 0.0002049100000000, 0.0002147000000000, -0.0000076300000000 ] - [ -0.0008011200000000, 0.0000000000000000, 0.0000491400000000 ] - [ -0.0006522900000000, 0.0000000000000000, 0.0002519200000000 ]- atom: 91 displacement: [ 0.0099999944810785, 0.0000000000000000, 0.0000105061125226 ] forces: - [ -0.0006397000000000, -0.0004464200000000, -0.0002580100000000 ] - [ -0.0005068200000000, -0.0005876700000000, -0.0001946500000000 ] - [ 0.0001381900000000, -0.0007707000000000, -0.0002567600000000 ] - [ 0.0001381900000000, 0.0007707000000000, -0.0002567600000000 ] - [ -0.0006203300000000, 0.0004439500000000, 0.0000851400000000 ] - [ -0.0005680900000000, 0.0006570900000000, 0.0001114300000000 ] - [ -0.0002488800000000, 0.0000000000000000, 0.0006815900000000 ] - [ -0.0001191900000000, 0.0000000000000000, 0.0005339100000000 ] - [ -0.0006203300000000, -0.0004439500000000, 0.0000851400000000 ] - [ -0.0005680900000000, -0.0006570900000000, 0.0001114300000000 ] - [ 0.0017418800000000, 0.0004260200000000, 0.0002859200000000 ] - [ 0.0007130000000000, 0.0002662400000000, 0.0001859200000000 ] - [ 0.0020440800000000, -0.0001971000000000, -0.0000373200000000 ] - [ 0.0005098600000000, 0.0004053300000000, -0.0001073000000000 ] - [ -0.0006397000000000, 0.0004464200000000, -0.0002580100000000 ] - [ -0.0005068200000000, 0.0005876700000000, -0.0001946500000000 ] - [ -0.0000928100000000, -0.0008003200000000, -0.0003647800000000 ] - [ -0.0000928100000000, 0.0008003200000000, -0.0003647800000000 ] - [ -0.0003984500000000, 0.0000000000000000, -0.0001483300000000 ] - [ -0.0001464200000000, 0.0000000000000000, 0.0000519800000000 ] - [ 0.0020440800000000, 0.0001971000000000, -0.0000373200000000 ] - [ 0.0005098600000000, -0.0004053300000000, -0.0001073000000000 ] - [ 0.0017418800000000, -0.0004260200000000, 0.0002859200000000 ] - [ 0.0007130000000000, -0.0002662400000000, 0.0001859200000000 ] - [ 0.0009700100000000, -0.0004201800000000, 0.0003104900000000 ] - [ -0.0000588600000000, -0.0005706500000000, 0.0002056200000000 ] - [ -0.0002243200000000, 0.0000000000000000, -0.0002379100000000 ] - [ 0.0000277000000000, 0.0000000000000000, -0.0000369500000000 ] - [ 0.0015830900000000, 0.0013364000000000, 0.0003312800000000 ] - [ -0.0000740400000000, 0.0005892900000000, 0.0002588700000000 ] - [ -0.0003886200000000, 0.0008015500000000, 0.0006498300000000 ] - [ -0.0003886200000000, -0.0008015500000000, 0.0006498300000000 ] - [ 0.0015830900000000, -0.0013364000000000, 0.0003312800000000 ] - [ -0.0000740400000000, -0.0005892900000000, 0.0002588700000000 ] - [ 0.0001320400000000, 0.0003900900000000, -0.0002779900000000 ] - [ 0.0002653400000000, 0.0002490200000000, -0.0002143500000000 ] - [ -0.0000345500000000, 0.0005532000000000, -0.0002808100000000 ] - [ 0.0000174500000000, 0.0003391000000000, -0.0002545100000000 ] - [ 0.0009700100000000, 0.0004201800000000, 0.0003104900000000 ] - [ -0.0000588600000000, 0.0005706500000000, 0.0002056200000000 ] - [ 0.0000479100000000, 0.0000000000000000, -0.0003260700000000 ] - [ 0.0001764000000000, 0.0000000000000000, -0.0004753100000000 ] - [ -0.0000363400000000, 0.0007719000000000, -0.0001729700000000 ] - [ -0.0000363400000000, -0.0007719000000000, -0.0001729700000000 ] - [ -0.0000345500000000, -0.0005532000000000, -0.0002808100000000 ] - [ 0.0000174500000000, -0.0003391000000000, -0.0002545100000000 ] - [ 0.0001320400000000, -0.0003900900000000, -0.0002779900000000 ] - [ 0.0002653400000000, -0.0002490200000000, -0.0002143500000000 ] - [ 0.0013227600000000, 0.0024633500000000, 0.0019853300000000 ] - [ 0.0001968000000000, -0.0004079000000000, -0.0001411400000000 ] - [ -0.0001435200000000, -0.0002693200000000, 0.0000037500000000 ] - [ -0.0002057500000000, -0.0001991800000000, 0.0000119300000000 ] - [ -0.0001435200000000, 0.0002693200000000, 0.0000037500000000 ] - [ -0.0002057500000000, 0.0001991800000000, 0.0000119300000000 ] - [ 0.0012756800000000, -0.0019086600000000, -0.0025731500000000 ] - [ 0.0000886900000000, 0.0009818900000000, -0.0004113200000000 ] - [ 0.0013227600000000, -0.0024633500000000, 0.0019853300000000 ] - [ 0.0001968000000000, 0.0004079000000000, -0.0001411400000000 ] - [ 0.0012756800000000, 0.0019086600000000, -0.0025731500000000 ] - [ 0.0000886900000000, -0.0009818900000000, -0.0004113200000000 ] - [ -0.0000635000000000, -0.0008948100000000, 0.0005667100000000 ] - [ -0.0001488400000000, -0.0008713300000000, 0.0005381600000000 ] - [ -0.0000635000000000, 0.0008948100000000, 0.0005667100000000 ] - [ -0.0001488400000000, 0.0008713300000000, 0.0005381600000000 ] - [ 0.0003875000000000, -0.0002119500000000, 0.0000267900000000 ] - [ 0.0003255100000000, -0.0002823000000000, 0.0000353500000000 ] - [ 0.0008031300000000, -0.0029670200000000, 0.0019901900000000 ] - [ -0.0003349100000000, -0.0000732300000000, -0.0001661400000000 ] - [ 0.0008031300000000, 0.0029670200000000, 0.0019901900000000 ] - [ -0.0003349100000000, 0.0000732300000000, -0.0001661400000000 ] - [ 0.0004570000000000, 0.0007667900000000, -0.0003186300000000 ] - [ 0.0003716300000000, 0.0007906200000000, -0.0003475100000000 ] - [ 0.0003875000000000, 0.0002119500000000, 0.0000267900000000 ] - [ 0.0003255100000000, 0.0002823000000000, 0.0000353500000000 ] - [ 0.0004570000000000, -0.0007667900000000, -0.0003186300000000 ] - [ 0.0003716300000000, -0.0007906200000000, -0.0003475100000000 ] - [ 0.0007668800000000, -0.0035933100000000, -0.0017165400000000 ] - [ -0.0004322700000000, -0.0006796000000000, 0.0004757100000000 ] - [ 0.0007668800000000, 0.0035933100000000, -0.0017165400000000 ] - [ -0.0004322700000000, 0.0006796000000000, 0.0004757100000000 ] - [ 0.0007478400000000, 0.0001912700000000, -0.0007120400000000 ] - [ 0.0007478400000000, -0.0001912700000000, -0.0007120400000000 ] - [ -0.0005317200000000, 0.0000000000000000, -0.0005492100000000 ] - [ -0.0004594100000000, 0.0000000000000000, -0.0003782500000000 ] - [ 0.0005086000000000, 0.0004853800000000, 0.0000810500000000 ] - [ 0.0005086000000000, -0.0004853800000000, 0.0000810500000000 ] - [ 0.0009366600000000, 0.0000000000000000, -0.0000790700000000 ] - [ 0.0000807400000000, 0.0000000000000000, -0.0000800100000000 ] - [ 0.0008231600000000, 0.0002118500000000, 0.0008778600000000 ] - [ 0.0008231600000000, -0.0002118500000000, 0.0008778600000000 ] - [ -0.0243966600000000, 0.0000000000000000, -0.0001529400000000 ] - [ -0.0003988800000000, 0.0000000000000000, -0.0000282400000000 ] - [ -0.0004028500000000, 0.0000036900000000, -0.0000425200000000 ] - [ -0.0004028500000000, -0.0000036900000000, -0.0000425200000000 ] - [ -0.0005044400000000, 0.0000000000000000, 0.0003943600000000 ] - [ -0.0005895300000000, 0.0000000000000000, 0.0002612900000000 ] - [ 0.0008385000000000, 0.0000000000000000, -0.0000902600000000 ] - [ 0.0007535800000000, 0.0000000000000000, -0.0002236000000000 ] - [ 0.0000379800000000, -0.0002123400000000, 0.0002539000000000 ] - [ 0.0000379800000000, 0.0002123400000000, 0.0002539000000000 ] - [ 0.0009670800000000, 0.0000000000000000, 0.0001408600000000 ] - [ 0.0000926200000000, 0.0000000000000000, 0.0001401500000000 ] - [ 0.0004968400000000, -0.0004857100000000, -0.0001392000000000 ] - [ 0.0004968400000000, 0.0004857100000000, -0.0001392000000000 ] - [ 0.0002540400000000, 0.0000000000000000, 0.0000741800000000 ] - [ 0.0003270900000000, 0.0000000000000000, 0.0002468000000000 ] - [ 0.0001934500000000, -0.0000000700000000, 0.0000436000000000 ] - [ 0.0001934500000000, 0.0000000700000000, 0.0000436000000000 ] - [ 0.0002227700000000, 0.0000000000000000, 0.0000483100000000 ] - [ 0.0001475800000000, 0.0000000000000000, 0.0000385600000000 ] - [ -0.0005939800000000, -0.0001893100000000, -0.0002301000000000 ] - [ -0.0005939800000000, 0.0001893100000000, -0.0002301000000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003603500000000, -0.0001206600000000, 0.0000678500000000 ] - [ -0.0003799700000000, -0.0007213100000000, -0.0000933000000000 ] - [ 0.0000434800000000, -0.0008446900000000, -0.0003548100000000 ] - [ 0.0001293200000000, -0.0008451400000000, 0.0002674500000000 ] - [ -0.0004523600000000, 0.0007311500000000, 0.0001629500000000 ] - [ -0.0000300700000000, 0.0001882600000000, 0.0001874400000000 ] - [ -0.0001487800000000, 0.0002784800000000, 0.0005052800000000 ] - [ -0.0001475400000000, -0.0002749000000000, 0.0005047900000000 ] - [ -0.0001339800000000, -0.0002638500000000, 0.0002030000000000 ] - [ -0.0005550600000000, -0.0008082300000000, 0.0001786100000000 ] - [ 0.0004186300000000, 0.0009393300000000, 0.0005937900000000 ] - [ 0.0003675300000000, -0.0002351800000000, -0.0001571700000000 ] - [ -0.0008908300000000, 0.0025051400000000, -0.0001904300000000 ] - [ 0.0001591400000000, -0.0001431700000000, -0.0002025000000000 ] - [ -0.0004113200000000, 0.0007162000000000, -0.0000471500000000 ] - [ -0.0003921100000000, 0.0001156200000000, 0.0001130100000000 ] - [ -0.0002063600000000, -0.0008271300000000, -0.0005107600000000 ] - [ 0.0005005900000000, -0.0008273900000000, -0.0005002400000000 ] - [ -0.0000875900000000, 0.0002569700000000, 0.0000433000000000 ] - [ -0.0000869100000000, -0.0002775500000000, 0.0000444500000000 ] - [ 0.0013319900000000, 0.0013901700000000, -0.0001778300000000 ] - [ 0.0004285800000000, -0.0011401400000000, -0.0001635700000000 ] - [ 0.0003536000000000, 0.0000898600000000, -0.0006362200000000 ] - [ 0.0004043600000000, -0.0010724000000000, 0.0001381100000000 ] - [ -0.0003536000000000, 0.0000898600000000, 0.0006362200000000 ] - [ -0.0004043600000000, -0.0010724000000000, -0.0001381100000000 ] - [ 0.0000875900000000, 0.0002569700000000, -0.0000433000000000 ] - [ 0.0000869100000000, -0.0002775500000000, -0.0000444500000000 ] - [ 0.0008908300000000, 0.0025051400000000, 0.0001904300000000 ] - [ -0.0001591400000000, -0.0001431700000000, 0.0002025000000000 ] - [ 0.0002063600000000, -0.0008271300000000, 0.0005107600000000 ] - [ -0.0005005900000000, -0.0008273900000000, 0.0005002400000000 ] - [ -0.0013319900000000, 0.0013901700000000, 0.0001778300000000 ] - [ -0.0004285800000000, -0.0011401400000000, 0.0001635700000000 ] - [ 0.0004113200000000, 0.0007162000000000, 0.0000471500000000 ] - [ 0.0003921100000000, 0.0001156200000000, -0.0001130100000000 ] - [ 0.0004523600000000, 0.0007311500000000, -0.0001629500000000 ] - [ 0.0000300700000000, 0.0001882600000000, -0.0001874400000000 ] - [ -0.0004186300000000, 0.0009393300000000, -0.0005937900000000 ] - [ -0.0003675300000000, -0.0002351800000000, 0.0001571700000000 ] - [ 0.0001487800000000, 0.0002784800000000, -0.0005052800000000 ] - [ 0.0001475400000000, -0.0002749000000000, -0.0005047900000000 ] - [ -0.0000434800000000, -0.0008446900000000, 0.0003548100000000 ] - [ -0.0001293200000000, -0.0008451400000000, -0.0002674500000000 ] - [ 0.0001339800000000, -0.0002638500000000, -0.0002030000000000 ] - [ 0.0005550600000000, -0.0008082300000000, -0.0001786100000000 ] - [ 0.0003603500000000, -0.0001206600000000, -0.0000678500000000 ] - [ 0.0003799700000000, -0.0007213100000000, 0.0000933000000000 ] - [ 0.0020567700000000, 0.0022222100000000, 0.0023209300000000 ] - [ 0.0002025400000000, 0.0000199800000000, 0.0000396000000000 ] - [ -0.0002168600000000, -0.0003710000000000, 0.0000281000000000 ] - [ -0.0002733000000000, -0.0000936300000000, -0.0000392800000000 ] - [ -0.0003135300000000, 0.0001107500000000, -0.0000518200000000 ] - [ -0.0002581400000000, 0.0003877200000000, 0.0000158000000000 ] - [ -0.0015730700000000, 0.0034213800000000, 0.0018737400000000 ] - [ 0.0002161900000000, 0.0011037100000000, -0.0003715900000000 ] - [ -0.0015528900000000, 0.0027160800000000, -0.0023286400000000 ] - [ 0.0003285700000000, 0.0005022700000000, -0.0000162900000000 ] - [ 0.0020648100000000, 0.0017462200000000, -0.0027270400000000 ] - [ 0.0003041400000000, -0.0005592100000000, -0.0005137100000000 ] - [ -0.0002352600000000, -0.0009681700000000, 0.0004076200000000 ] - [ -0.0002592000000000, -0.0006526900000000, 0.0004421200000000 ] - [ -0.0002844800000000, 0.0006939500000000, 0.0004785400000000 ] - [ -0.0002616000000000, 0.0010092000000000, 0.0004434900000000 ] - [ 0.0002168600000000, -0.0003710000000000, -0.0000281000000000 ] - [ 0.0002733000000000, -0.0000936300000000, 0.0000392800000000 ] - [ -0.0020567700000000, 0.0022222100000000, -0.0023209300000000 ] - [ -0.0002025400000000, 0.0000199800000000, -0.0000396000000000 ] - [ 0.0015528900000000, 0.0027160800000000, 0.0023286400000000 ] - [ -0.0003285700000000, 0.0005022700000000, 0.0000162900000000 ] - [ 0.0002844800000000, 0.0006939500000000, -0.0004785400000000 ] - [ 0.0002616000000000, 0.0010092000000000, -0.0004434900000000 ] - [ 0.0003135300000000, 0.0001107500000000, 0.0000518200000000 ] - [ 0.0002581400000000, 0.0003877200000000, -0.0000158000000000 ] - [ 0.0002352600000000, -0.0009681700000000, -0.0004076200000000 ] - [ 0.0002592000000000, -0.0006526900000000, -0.0004421200000000 ] - [ -0.0020648100000000, 0.0017462200000000, 0.0027270400000000 ] - [ -0.0003041400000000, -0.0005592100000000, 0.0005137100000000 ] - [ 0.0015730700000000, 0.0034213800000000, -0.0018737400000000 ] - [ -0.0002161900000000, 0.0011037100000000, 0.0003715900000000 ] - [ 0.0009110800000000, 0.0005012000000000, -0.0003881800000000 ] - [ 0.0004314300000000, 0.0005008400000000, -0.0000955500000000 ] - [ -0.0003929100000000, -0.0010280800000000, -0.0003113700000000 ] - [ -0.0003932200000000, 0.0004946300000000, -0.0003126400000000 ] - [ 0.0006289500000000, 0.0005028800000000, 0.0001382600000000 ] - [ -0.0006173500000000, 0.0005034800000000, 0.0000818800000000 ] - [ -0.0000024100000000, -0.0004105300000000, -0.0001100300000000 ] - [ -0.0000062400000000, 0.0003772800000000, -0.0001101000000000 ] - [ 0.0007577500000000, 0.0001753000000000, 0.0008997100000000 ] - [ 0.0000281200000000, 0.0001753500000000, -0.0002759000000000 ] - [ 0.0000000000000000, -0.0268283200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008492700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011737600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011961000000000, 0.0000000000000000 ] - [ -0.0006717600000000, -0.0003909000000000, 0.0002420400000000 ] - [ -0.0006715600000000, 0.0002759300000000, 0.0002423600000000 ] - [ 0.0006717600000000, -0.0003909000000000, -0.0002420400000000 ] - [ 0.0006715600000000, 0.0002759300000000, -0.0002423600000000 ] - [ -0.0007577500000000, 0.0001753000000000, -0.0008997100000000 ] - [ -0.0000281200000000, 0.0001753500000000, 0.0002759000000000 ] - [ 0.0000024100000000, -0.0004105300000000, 0.0001100300000000 ] - [ 0.0000062400000000, 0.0003772800000000, 0.0001101000000000 ] - [ -0.0006289500000000, 0.0005028800000000, -0.0001382600000000 ] - [ 0.0006173500000000, 0.0005034800000000, -0.0000818800000000 ] - [ 0.0003929100000000, -0.0010280800000000, 0.0003113700000000 ] - [ 0.0003932200000000, 0.0004946300000000, 0.0003126400000000 ] - [ 0.0000000000000000, 0.0000013600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000005300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002710800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003272300000000, 0.0000000000000000 ] - [ -0.0009110800000000, 0.0005012000000000, 0.0003881800000000 ] - [ -0.0004314300000000, 0.0005008400000000, 0.0000955500000000 ]- atom: 91 displacement: [ -0.0043455029786619, 0.0000000000000000, 0.0090064756626797 ] forces: - [ -0.0003256400000000, -0.0004313900000000, 0.0000236000000000 ] - [ -0.0003443700000000, -0.0004213400000000, 0.0000214100000000 ] - [ 0.0001411200000000, 0.0007335100000000, 0.0001061200000000 ] - [ 0.0001411200000000, -0.0007335100000000, 0.0001061200000000 ] - [ -0.0001626300000000, 0.0005203500000000, 0.0001716700000000 ] - [ -0.0001763500000000, 0.0004281500000000, 0.0001751000000000 ] - [ -0.0002806000000000, 0.0000000000000000, 0.0002596400000000 ] - [ -0.0001515200000000, 0.0000000000000000, 0.0004838800000000 ] - [ -0.0001626300000000, -0.0005203500000000, 0.0001716700000000 ] - [ -0.0001763500000000, -0.0004281500000000, 0.0001751000000000 ] - [ -0.0001440000000000, 0.0011895200000000, -0.0001924300000000 ] - [ 0.0002666100000000, 0.0004660800000000, -0.0000586500000000 ] - [ -0.0004742200000000, 0.0008308300000000, -0.0006570100000000 ] - [ 0.0002003700000000, 0.0005323500000000, -0.0001271000000000 ] - [ -0.0003256400000000, 0.0004313900000000, 0.0000236000000000 ] - [ -0.0003443700000000, 0.0004213400000000, 0.0000214100000000 ] - [ 0.0002226200000000, -0.0000846500000000, -0.0004763000000000 ] - [ 0.0002226200000000, 0.0000846500000000, -0.0004763000000000 ] - [ -0.0000188200000000, 0.0000000000000000, 0.0001605500000000 ] - [ -0.0000818600000000, 0.0000000000000000, 0.0000613400000000 ] - [ -0.0004742200000000, -0.0008308300000000, -0.0006570100000000 ] - [ 0.0002003700000000, -0.0005323500000000, -0.0001271000000000 ] - [ -0.0001440000000000, -0.0011895200000000, -0.0001924300000000 ] - [ 0.0002666100000000, -0.0004660800000000, -0.0000586500000000 ] - [ -0.0009165000000000, 0.0003442900000000, -0.0001553200000000 ] - [ -0.0005063700000000, -0.0003715900000000, -0.0000382200000000 ] - [ 0.0001553000000000, 0.0000000000000000, 0.0000715700000000 ] - [ 0.0000920100000000, 0.0000000000000000, -0.0000276200000000 ] - [ -0.0010435200000000, 0.0001865800000000, -0.0002680300000000 ] - [ -0.0003848000000000, 0.0004633600000000, 0.0002380200000000 ] - [ -0.0000709700000000, 0.0000812100000000, 0.0005320100000000 ] - [ -0.0000709700000000, -0.0000812100000000, 0.0005320100000000 ] - [ -0.0010435200000000, -0.0001865800000000, -0.0002680300000000 ] - [ -0.0003848000000000, -0.0004633600000000, 0.0002380200000000 ] - [ 0.0004461500000000, 0.0004055900000000, 0.0000050400000000 ] - [ 0.0004274200000000, 0.0004163400000000, 0.0000026600000000 ] - [ 0.0004234300000000, 0.0004757200000000, -0.0001946000000000 ] - [ 0.0004095200000000, 0.0005684300000000, -0.0001911400000000 ] - [ -0.0009165000000000, -0.0003442900000000, -0.0001553200000000 ] - [ -0.0005063700000000, 0.0003715900000000, -0.0000382200000000 ] - [ 0.0000133000000000, 0.0000000000000000, -0.0007508500000000 ] - [ 0.0001433500000000, 0.0000000000000000, -0.0005258700000000 ] - [ -0.0000300300000000, -0.0007303300000000, 0.0001913700000000 ] - [ -0.0000300300000000, 0.0007303300000000, 0.0001913700000000 ] - [ 0.0004234300000000, -0.0004757200000000, -0.0001946000000000 ] - [ 0.0004095200000000, -0.0005684300000000, -0.0001911400000000 ] - [ 0.0004461500000000, -0.0004055900000000, 0.0000050400000000 ] - [ 0.0004274200000000, -0.0004163400000000, 0.0000026600000000 ] - [ 0.0006439100000000, -0.0000215400000000, -0.0002119700000000 ] - [ 0.0002722100000000, -0.0002322400000000, 0.0000558000000000 ] - [ -0.0002655500000000, -0.0002436900000000, 0.0000375100000000 ] - [ -0.0002947200000000, -0.0002515900000000, 0.0000013000000000 ] - [ -0.0002655500000000, 0.0002436900000000, 0.0000375100000000 ] - [ -0.0002947200000000, 0.0002515900000000, 0.0000013000000000 ] - [ -0.0010669400000000, 0.0034353000000000, 0.0010482300000000 ] - [ 0.0003217300000000, 0.0007075700000000, -0.0004852100000000 ] - [ 0.0006439100000000, 0.0000215400000000, -0.0002119700000000 ] - [ 0.0002722100000000, 0.0002322400000000, 0.0000558000000000 ] - [ -0.0010669400000000, -0.0034353000000000, 0.0010482300000000 ] - [ 0.0003217300000000, -0.0007075700000000, -0.0004852100000000 ] - [ -0.0003233200000000, -0.0008162500000000, 0.0004220300000000 ] - [ -0.0002982600000000, -0.0008441800000000, 0.0004330100000000 ] - [ -0.0003233200000000, 0.0008162500000000, 0.0004220300000000 ] - [ -0.0002982600000000, 0.0008441800000000, 0.0004330100000000 ] - [ 0.0002658500000000, -0.0002376200000000, 0.0000609500000000 ] - [ 0.0002367700000000, -0.0002295800000000, 0.0000248600000000 ] - [ 0.0001162400000000, -0.0004543200000000, -0.0002428000000000 ] - [ -0.0002592300000000, -0.0002495600000000, 0.0000320300000000 ] - [ 0.0001162400000000, 0.0004543200000000, -0.0002428000000000 ] - [ -0.0002592300000000, 0.0002495600000000, 0.0000320300000000 ] - [ 0.0001971700000000, 0.0008456900000000, -0.0004633600000000 ] - [ 0.0002224500000000, 0.0008175000000000, -0.0004524800000000 ] - [ 0.0002658500000000, 0.0002376200000000, 0.0000609500000000 ] - [ 0.0002367700000000, 0.0002295800000000, 0.0000248600000000 ] - [ 0.0001971700000000, -0.0008456900000000, -0.0004633600000000 ] - [ 0.0002224500000000, -0.0008175000000000, -0.0004524800000000 ] - [ -0.0015677100000000, 0.0017460600000000, 0.0019192800000000 ] - [ -0.0001997200000000, -0.0009525000000000, 0.0004014100000000 ] - [ -0.0015677100000000, -0.0017460600000000, 0.0019192800000000 ] - [ -0.0001997200000000, 0.0009525000000000, 0.0004014100000000 ] - [ 0.0004280100000000, 0.0001433500000000, 0.0004023200000000 ] - [ 0.0004280100000000, -0.0001433500000000, 0.0004023200000000 ] - [ -0.0002624000000000, 0.0000000000000000, 0.0002046400000000 ] - [ -0.0003742100000000, 0.0000000000000000, -0.0002669400000000 ] - [ -0.0002115100000000, -0.0002014200000000, -0.0000533100000000 ] - [ -0.0002115100000000, 0.0002014200000000, -0.0000533100000000 ] - [ -0.0004125200000000, 0.0000000000000000, -0.0001355400000000 ] - [ -0.0000414500000000, 0.0000000000000000, -0.0001102000000000 ] - [ 0.0003857100000000, 0.0000119900000000, 0.0003365400000000 ] - [ 0.0003857100000000, -0.0000119900000000, 0.0003365400000000 ] - [ 0.0104707300000000, 0.0000000000000000, -0.0059429400000000 ] - [ 0.0001480200000000, 0.0000000000000000, -0.0000723300000000 ] - [ 0.0001459900000000, 0.0000016700000000, -0.0000703300000000 ] - [ 0.0001459900000000, -0.0000016700000000, -0.0000703300000000 ] - [ -0.0006893500000000, 0.0000000000000000, 0.0002203800000000 ] - [ -0.0006843200000000, 0.0000000000000000, 0.0002259500000000 ] - [ 0.0006537600000000, 0.0000000000000000, -0.0002651100000000 ] - [ 0.0006589500000000, 0.0000000000000000, -0.0002588900000000 ] - [ -0.0004018900000000, -0.0000110300000000, -0.0002901300000000 ] - [ -0.0004018900000000, 0.0000110300000000, -0.0002901300000000 ] - [ -0.0003987000000000, 0.0000000000000000, 0.0000850200000000 ] - [ -0.0000287400000000, 0.0000000000000000, 0.0001102400000000 ] - [ -0.0002238400000000, 0.0002020400000000, -0.0002718000000000 ] - [ -0.0002238400000000, -0.0002020400000000, -0.0002718000000000 ] - [ 0.0005252700000000, 0.0000000000000000, 0.0008352900000000 ] - [ 0.0004126900000000, 0.0000000000000000, 0.0003584300000000 ] - [ -0.0000447800000000, 0.0000001100000000, 0.0000052100000000 ] - [ -0.0000447800000000, -0.0000001100000000, 0.0000052100000000 ] - [ -0.0000555000000000, 0.0000000000000000, 0.0000006200000000 ] - [ -0.0000402800000000, 0.0000000000000000, 0.0000153300000000 ] - [ -0.0009129600000000, -0.0001458700000000, 0.0008843800000000 ] - [ -0.0009129600000000, 0.0001458700000000, 0.0008843800000000 ]- atom: 93 displacement: [ 0.0099999944810785, 0.0000000000000000, 0.0000105061125226 ] forces: - [ -0.0005025200000000, -0.0003002000000000, -0.0001331900000000 ] - [ -0.0006185500000000, -0.0005206500000000, -0.0002202500000000 ] - [ -0.0000272000000000, 0.0000000000000000, 0.0004483400000000 ] - [ 0.0001000000000000, 0.0000000000000000, -0.0000333300000000 ] - [ -0.0006665400000000, 0.0006670200000000, 0.0000925000000000 ] - [ -0.0004648500000000, 0.0003758800000000, 0.0001306600000000 ] - [ -0.0002116700000000, 0.0000789500000000, 0.0005716700000000 ] - [ -0.0002116700000000, -0.0000789500000000, 0.0005716700000000 ] - [ -0.0004648500000000, -0.0003758800000000, 0.0001306600000000 ] - [ -0.0006665400000000, -0.0006670200000000, 0.0000925000000000 ] - [ 0.0004817900000000, 0.0005644300000000, 0.0001564900000000 ] - [ 0.0020357400000000, 0.0003404900000000, 0.0002666500000000 ] - [ 0.0004615300000000, 0.0005382100000000, -0.0001286000000000 ] - [ 0.0001720500000000, -0.0003862000000000, -0.0000850800000000 ] - [ -0.0006185500000000, 0.0005206500000000, -0.0002202500000000 ] - [ -0.0005025200000000, 0.0003002000000000, -0.0001331900000000 ] - [ -0.0002270100000000, 0.0000000000000000, -0.0009972600000000 ] - [ 0.0001030400000000, 0.0000000000000000, -0.0005460600000000 ] - [ -0.0002898100000000, 0.0000313700000000, -0.0000463100000000 ] - [ -0.0002898100000000, -0.0000313700000000, -0.0000463100000000 ] - [ 0.0001720500000000, 0.0003862000000000, -0.0000850800000000 ] - [ 0.0004615300000000, -0.0005382100000000, -0.0001286000000000 ] - [ 0.0020357400000000, -0.0003404900000000, 0.0002666500000000 ] - [ 0.0004817900000000, -0.0005644300000000, 0.0001564900000000 ] - [ 0.0012635600000000, -0.0004883000000000, 0.0002915600000000 ] - [ -0.0002900000000000, -0.0002725500000000, 0.0001767100000000 ] - [ -0.0001156700000000, -0.0000315700000000, -0.0001349300000000 ] - [ -0.0001156700000000, 0.0000315700000000, -0.0001349300000000 ] - [ -0.0001221800000000, 0.0004593000000000, 0.0002376000000000 ] - [ -0.0003577700000000, 0.0013126400000000, 0.0002821800000000 ] - [ -0.0005085200000000, 0.0000000000000000, 0.0000242500000000 ] - [ -0.0001918000000000, 0.0000000000000000, 0.0004635200000000 ] - [ -0.0003577700000000, -0.0013126400000000, 0.0002821800000000 ] - [ -0.0001221800000000, -0.0004593000000000, 0.0002376000000000 ] - [ 0.0001535200000000, 0.0003163700000000, -0.0002397500000000 ] - [ 0.0002696100000000, 0.0005372300000000, -0.0001527600000000 ] - [ -0.0000814700000000, 0.0003280100000000, -0.0002734500000000 ] - [ 0.0001209400000000, 0.0006210200000000, -0.0002353100000000 ] - [ -0.0002900000000000, 0.0002725500000000, 0.0001767100000000 ] - [ 0.0012635600000000, 0.0004883000000000, 0.0002915600000000 ] - [ 0.0000841300000000, -0.0000791600000000, -0.0004378400000000 ] - [ 0.0000841300000000, 0.0000791600000000, -0.0004378400000000 ] - [ -0.0001849700000000, 0.0000000000000000, 0.0005238800000000 ] - [ -0.0000738500000000, 0.0000000000000000, 0.0000558500000000 ] - [ 0.0001209400000000, -0.0006210200000000, -0.0002353100000000 ] - [ -0.0000814700000000, -0.0003280100000000, -0.0002734500000000 ] - [ 0.0002696100000000, -0.0005372300000000, -0.0001527600000000 ] - [ 0.0001535200000000, -0.0003163700000000, -0.0002397500000000 ] - [ 0.0012144600000000, -0.0018723900000000, 0.0024580600000000 ] - [ 0.0002603000000000, -0.0002430600000000, -0.0000405300000000 ] - [ -0.0001843500000000, -0.0003076100000000, 0.0000062700000000 ] - [ -0.0001635100000000, -0.0001991600000000, -0.0000025400000000 ] - [ -0.0001635100000000, 0.0001991600000000, -0.0000025400000000 ] - [ -0.0001843500000000, 0.0003076100000000, 0.0000062700000000 ] - [ 0.0001999000000000, 0.0009101700000000, -0.0004882800000000 ] - [ 0.0012174700000000, 0.0026652800000000, -0.0030822000000000 ] - [ 0.0002603000000000, 0.0002430600000000, -0.0000405300000000 ] - [ 0.0012144600000000, 0.0018723900000000, 0.0024580600000000 ] - [ 0.0012174700000000, -0.0026652800000000, -0.0030822000000000 ] - [ 0.0001999000000000, -0.0009101700000000, -0.0004882800000000 ] - [ -0.0001184700000000, -0.0008721900000000, 0.0005240900000000 ] - [ -0.0001028700000000, -0.0008539000000000, 0.0005584600000000 ] - [ -0.0001028700000000, 0.0008539000000000, 0.0005584600000000 ] - [ -0.0001184700000000, 0.0008721900000000, 0.0005240900000000 ] - [ 0.0003468700000000, -0.0001739000000000, 0.0000298600000000 ] - [ 0.0003678100000000, -0.0002828300000000, 0.0000207700000000 ] - [ 0.0006894500000000, 0.0014112300000000, 0.0024614000000000 ] - [ -0.0002711900000000, -0.0002379200000000, -0.0000645300000000 ] - [ -0.0002711900000000, 0.0002379200000000, -0.0000645300000000 ] - [ 0.0006894500000000, -0.0014112300000000, 0.0024614000000000 ] - [ 0.0004176500000000, 0.0008085000000000, -0.0003270000000000 ] - [ 0.0004020500000000, 0.0007896500000000, -0.0003616700000000 ] - [ 0.0003678100000000, 0.0002828300000000, 0.0000207700000000 ] - [ 0.0003468700000000, 0.0001739000000000, 0.0000298600000000 ] - [ 0.0004020500000000, -0.0007896500000000, -0.0003616700000000 ] - [ 0.0004176500000000, -0.0008085000000000, -0.0003270000000000 ] - [ 0.0007042900000000, 0.0010267100000000, -0.0022255500000000 ] - [ -0.0003208000000000, -0.0007512200000000, 0.0003975800000000 ] - [ -0.0003208000000000, 0.0007512200000000, 0.0003975800000000 ] - [ 0.0007042900000000, -0.0010267100000000, -0.0022255500000000 ] - [ 0.0005428400000000, 0.0000000000000000, -0.0006766800000000 ] - [ 0.0006258100000000, 0.0000000000000000, -0.0002424600000000 ] - [ -0.0003922200000000, -0.0001820500000000, -0.0005352500000000 ] - [ -0.0003922200000000, 0.0001820500000000, -0.0005352500000000 ] - [ 0.0007922300000000, 0.0000000000000000, 0.0000880800000000 ] - [ 0.0000146400000000, 0.0000000000000000, 0.0000864100000000 ] - [ 0.0005027300000000, -0.0003647500000000, -0.0000906400000000 ] - [ 0.0005027300000000, 0.0003647500000000, -0.0000906400000000 ] - [ 0.0006667100000000, 0.0000000000000000, 0.0007756600000000 ] - [ 0.0004338500000000, 0.0000000000000000, 0.0003458900000000 ] - [ -0.0004029200000000, -0.0000029200000000, -0.0000324000000000 ] - [ -0.0004029200000000, 0.0000029200000000, -0.0000324000000000 ] - [ -0.0153784800000000, 0.0000000000000000, 0.0002610600000000 ] - [ -0.0000913000000000, 0.0000000000000000, -0.0000317700000000 ] - [ -0.0005008900000000, -0.0001424000000000, 0.0003835600000000 ] - [ -0.0005008900000000, 0.0001424000000000, 0.0003835600000000 ] - [ 0.0008424300000000, 0.0001427600000000, -0.0001011900000000 ] - [ 0.0008424300000000, -0.0001427600000000, -0.0001011900000000 ] - [ -0.0001198700000000, 0.0000000000000000, 0.0001512800000000 ] - [ -0.0003529000000000, 0.0000000000000000, -0.0002797400000000 ] - [ 0.0005156800000000, 0.0003651300000000, 0.0001294200000000 ] - [ 0.0005156800000000, -0.0003651300000000, 0.0001294200000000 ] - [ 0.0007954100000000, 0.0000000000000000, -0.0001324000000000 ] - [ 0.0000016100000000, 0.0000000000000000, -0.0001338000000000 ] - [ 0.0003942000000000, 0.0001806000000000, 0.0000879400000000 ] - [ 0.0003942000000000, -0.0001806000000000, 0.0000879400000000 ] - [ 0.0002227600000000, 0.0000000000000000, 0.0000458800000000 ] - [ 0.0001477100000000, 0.0000000000000000, 0.0000265600000000 ] - [ 0.0001730500000000, 0.0000001000000000, 0.0000406700000000 ] - [ 0.0001730500000000, -0.0000001000000000, 0.0000406700000000 ] - [ -0.0007995200000000, 0.0000000000000000, -0.0001950900000000 ] - [ -0.0007171800000000, 0.0000000000000000, 0.0002422500000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003633400000000, -0.0006337700000000, 0.0000100100000000 ] - [ -0.0004299900000000, -0.0002380800000000, 0.0000606500000000 ] - [ 0.0000847600000000, 0.0018062500000000, -0.0000405700000000 ] - [ 0.0000870600000000, -0.0003684500000000, -0.0000444000000000 ] - [ -0.0002343500000000, 0.0007062000000000, 0.0002158100000000 ] - [ -0.0004292400000000, 0.0002453400000000, 0.0001618300000000 ] - [ 0.0001702300000000, 0.0000038500000000, 0.0006330400000000 ] - [ -0.0004651300000000, 0.0000032300000000, 0.0003765400000000 ] - [ -0.0001560700000000, -0.0007511200000000, 0.0002042300000000 ] - [ -0.0003525900000000, -0.0002920200000000, 0.0001502500000000 ] - [ 0.0003937700000000, -0.0000386700000000, -0.0000697800000000 ] - [ 0.0003649500000000, 0.0005260700000000, -0.0008501400000000 ] - [ 0.0005185600000000, 0.0000136500000000, -0.0001698200000000 ] - [ -0.0011314700000000, 0.0002845700000000, -0.0001747900000000 ] - [ -0.0003418700000000, 0.0005996300000000, -0.0000410400000000 ] - [ -0.0004086300000000, 0.0002032400000000, 0.0000097300000000 ] - [ 0.0001454800000000, 0.0018293400000000, -0.0005082000000000 ] - [ 0.0001477000000000, -0.0003568000000000, -0.0005047300000000 ] - [ 0.0000722600000000, 0.0000066000000000, 0.0000987900000000 ] - [ -0.0002459500000000, 0.0000059500000000, -0.0000099200000000 ] - [ 0.0016519200000000, -0.0006393400000000, -0.0001923300000000 ] - [ 0.0000694300000000, -0.0009824800000000, -0.0001962400000000 ] - [ 0.0004071300000000, -0.0002994200000000, 0.0008136300000000 ] - [ 0.0003781400000000, -0.0008757000000000, 0.0000508900000000 ] - [ -0.0004071300000000, -0.0002994200000000, -0.0008136300000000 ] - [ -0.0003781400000000, -0.0008757000000000, -0.0000508900000000 ] - [ -0.0000722600000000, 0.0000066000000000, -0.0000987900000000 ] - [ 0.0002459500000000, 0.0000059500000000, 0.0000099200000000 ] - [ -0.0005185600000000, 0.0000136500000000, 0.0001698200000000 ] - [ 0.0011314700000000, 0.0002845700000000, 0.0001747900000000 ] - [ -0.0001454800000000, 0.0018293400000000, 0.0005082000000000 ] - [ -0.0001477000000000, -0.0003568000000000, 0.0005047300000000 ] - [ -0.0016519200000000, -0.0006393400000000, 0.0001923300000000 ] - [ -0.0000694300000000, -0.0009824800000000, 0.0001962400000000 ] - [ 0.0003418700000000, 0.0005996300000000, 0.0000410400000000 ] - [ 0.0004086300000000, 0.0002032400000000, -0.0000097300000000 ] - [ 0.0002343500000000, 0.0007062000000000, -0.0002158100000000 ] - [ 0.0004292400000000, 0.0002453400000000, -0.0001618300000000 ] - [ -0.0003937700000000, -0.0000386700000000, 0.0000697800000000 ] - [ -0.0003649500000000, 0.0005260700000000, 0.0008501400000000 ] - [ -0.0001702300000000, 0.0000038500000000, -0.0006330400000000 ] - [ 0.0004651300000000, 0.0000032300000000, -0.0003765400000000 ] - [ -0.0000847600000000, 0.0018062500000000, 0.0000405700000000 ] - [ -0.0000870600000000, -0.0003684500000000, 0.0000444000000000 ] - [ 0.0001560700000000, -0.0007511200000000, -0.0002042300000000 ] - [ 0.0003525900000000, -0.0002920200000000, -0.0001502500000000 ] - [ 0.0003633400000000, -0.0006337700000000, -0.0000100100000000 ] - [ 0.0004299900000000, -0.0002380800000000, -0.0000606500000000 ] - [ -0.0017278700000000, 0.0005528100000000, -0.0027728500000000 ] - [ 0.0003393800000000, 0.0000133100000000, 0.0000376600000000 ] - [ -0.0003950800000000, -0.0001298800000000, -0.0000553900000000 ] - [ -0.0001939500000000, -0.0003195600000000, 0.0000163900000000 ] - [ -0.0003373500000000, 0.0001613800000000, -0.0000401600000000 ] - [ -0.0001364700000000, 0.0003515300000000, 0.0000319200000000 ] - [ 0.0001711300000000, 0.0010719500000000, -0.0004080900000000 ] - [ 0.0023338600000000, 0.0016304900000000, -0.0032189200000000 ] - [ 0.0001916800000000, 0.0004948800000000, -0.0000145200000000 ] - [ 0.0022350400000000, 0.0010264000000000, 0.0027670000000000 ] - [ -0.0018389100000000, -0.0000241700000000, 0.0023633600000000 ] - [ 0.0003490000000000, -0.0005900800000000, -0.0004770400000000 ] - [ -0.0003318500000000, -0.0007467000000000, 0.0004615700000000 ] - [ -0.0002190600000000, -0.0009022600000000, 0.0004458000000000 ] - [ -0.0003013600000000, 0.0007590500000000, 0.0004400800000000 ] - [ -0.0001888600000000, 0.0009152200000000, 0.0004240400000000 ] - [ 0.0003950800000000, -0.0001298800000000, 0.0000553900000000 ] - [ 0.0001939500000000, -0.0003195600000000, -0.0000163900000000 ] - [ 0.0017278700000000, 0.0005528100000000, 0.0027728500000000 ] - [ -0.0003393800000000, 0.0000133100000000, -0.0000376600000000 ] - [ -0.0001916800000000, 0.0004948800000000, 0.0000145200000000 ] - [ -0.0022350400000000, 0.0010264000000000, -0.0027670000000000 ] - [ 0.0003013600000000, 0.0007590500000000, -0.0004400800000000 ] - [ 0.0001888600000000, 0.0009152200000000, -0.0004240400000000 ] - [ 0.0003373500000000, 0.0001613800000000, 0.0000401600000000 ] - [ 0.0001364700000000, 0.0003515300000000, -0.0000319200000000 ] - [ 0.0003318500000000, -0.0007467000000000, -0.0004615700000000 ] - [ 0.0002190600000000, -0.0009022600000000, -0.0004458000000000 ] - [ 0.0018389100000000, -0.0000241700000000, -0.0023633600000000 ] - [ -0.0003490000000000, -0.0005900800000000, 0.0004770400000000 ] - [ -0.0001711300000000, 0.0010719500000000, 0.0004080900000000 ] - [ -0.0023338600000000, 0.0016304900000000, 0.0032189200000000 ] - [ 0.0006721900000000, -0.0008020200000000, -0.0002431800000000 ] - [ 0.0006714200000000, 0.0002966400000000, -0.0002423800000000 ] - [ -0.0005814000000000, 0.0004709000000000, -0.0004127400000000 ] - [ -0.0002052700000000, 0.0004714100000000, -0.0002120800000000 ] - [ 0.0000084400000000, -0.0004406200000000, 0.0001101000000000 ] - [ 0.0000059300000000, 0.0002838200000000, 0.0001100800000000 ] - [ -0.0005295000000000, 0.0003902800000000, -0.0001257100000000 ] - [ 0.0005163000000000, 0.0003896000000000, -0.0000945000000000 ] - [ 0.0003940200000000, -0.0002974900000000, 0.0003136800000000 ] - [ 0.0003932700000000, 0.0002522400000000, 0.0003124500000000 ] - [ 0.0000000000000000, 0.0011958300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011741900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0154356400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003903400000000, 0.0000000000000000 ] - [ -0.0007909700000000, 0.0001335000000000, 0.0001035700000000 ] - [ -0.0005524200000000, 0.0001335200000000, 0.0003808100000000 ] - [ 0.0007909700000000, 0.0001335000000000, -0.0001035700000000 ] - [ 0.0005524200000000, 0.0001335200000000, -0.0003808100000000 ] - [ -0.0003940200000000, -0.0002974900000000, -0.0003136800000000 ] - [ -0.0003932700000000, 0.0002522400000000, -0.0003124500000000 ] - [ 0.0005295000000000, 0.0003902800000000, 0.0001257100000000 ] - [ -0.0005163000000000, 0.0003896000000000, 0.0000945000000000 ] - [ -0.0000084400000000, -0.0004406200000000, -0.0001101000000000 ] - [ -0.0000059300000000, 0.0002838200000000, -0.0001100800000000 ] - [ 0.0005814000000000, 0.0004709000000000, 0.0004127400000000 ] - [ 0.0002052700000000, 0.0004714100000000, 0.0002120800000000 ] - [ 0.0000000000000000, -0.0002709800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003273300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000048400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000056900000000, 0.0000000000000000 ] - [ -0.0006721900000000, -0.0008020200000000, 0.0002431800000000 ] - [ -0.0006714200000000, 0.0002966400000000, 0.0002423800000000 ]- atom: 93 displacement: [ -0.0043455029786619, 0.0000000000000000, 0.0090064756626797 ] forces: - [ -0.0003605700000000, -0.0004068300000000, 0.0000126600000000 ] - [ -0.0003263900000000, -0.0004240500000000, -0.0000069000000000 ] - [ 0.0008630000000000, 0.0000000000000000, -0.0005426800000000 ] - [ 0.0001085600000000, 0.0000000000000000, -0.0000577400000000 ] - [ -0.0001399200000000, 0.0004206600000000, 0.0001789200000000 ] - [ -0.0002255400000000, 0.0005503200000000, 0.0001693900000000 ] - [ -0.0001510000000000, -0.0000322700000000, 0.0004106600000000 ] - [ -0.0001510000000000, 0.0000322700000000, 0.0004106600000000 ] - [ -0.0002255400000000, -0.0005503200000000, 0.0001693900000000 ] - [ -0.0001399200000000, -0.0004206600000000, 0.0001789200000000 ] - [ 0.0003580400000000, 0.0003689900000000, -0.0000444900000000 ] - [ -0.0002848900000000, -0.0002988100000000, -0.0005245500000000 ] - [ 0.0002221900000000, 0.0004777400000000, -0.0001826000000000 ] - [ 0.0003185400000000, 0.0008337700000000, 0.0001765900000000 ] - [ -0.0003263900000000, 0.0004240500000000, -0.0000069000000000 ] - [ -0.0003605700000000, 0.0004068300000000, 0.0000126600000000 ] - [ -0.0001389800000000, 0.0000000000000000, -0.0004001800000000 ] - [ 0.0001418900000000, 0.0000000000000000, -0.0004874600000000 ] - [ -0.0000674000000000, -0.0000019500000000, 0.0001111600000000 ] - [ -0.0000674000000000, 0.0000019500000000, 0.0001111600000000 ] - [ 0.0003185400000000, -0.0008337700000000, 0.0001765900000000 ] - [ 0.0002221900000000, -0.0004777400000000, -0.0001826000000000 ] - [ -0.0002848900000000, 0.0002988100000000, -0.0005245500000000 ] - [ 0.0003580400000000, -0.0003689900000000, -0.0000444900000000 ] - [ -0.0010615200000000, -0.0011299000000000, -0.0004908400000000 ] - [ -0.0004141800000000, -0.0004672800000000, -0.0000238000000000 ] - [ 0.0001063500000000, 0.0000020700000000, 0.0000219100000000 ] - [ 0.0001063500000000, -0.0000020700000000, 0.0000219100000000 ] - [ -0.0003627500000000, 0.0005195600000000, 0.0001831700000000 ] - [ -0.0002512700000000, 0.0001449800000000, 0.0005491200000000 ] - [ -0.0004267800000000, 0.0000000000000000, 0.0006150500000000 ] - [ -0.0001533600000000, 0.0000000000000000, 0.0005219100000000 ] - [ -0.0002512700000000, -0.0001449800000000, 0.0005491200000000 ] - [ -0.0003627500000000, -0.0005195600000000, 0.0001831700000000 ] - [ 0.0004452800000000, 0.0004133600000000, -0.0000253500000000 ] - [ 0.0004112200000000, 0.0004296800000000, -0.0000062500000000 ] - [ 0.0004460300000000, 0.0005759000000000, -0.0001874300000000 ] - [ 0.0003604200000000, 0.0004459000000000, -0.0001968600000000 ] - [ -0.0004141800000000, 0.0004672800000000, -0.0000238000000000 ] - [ -0.0010615200000000, 0.0011299000000000, -0.0004908400000000 ] - [ 0.0001431100000000, 0.0000322100000000, -0.0005997000000000 ] - [ 0.0001431100000000, -0.0000322100000000, -0.0005997000000000 ] - [ 0.0007087200000000, 0.0000000000000000, -0.0004692500000000 ] - [ -0.0000658400000000, 0.0000000000000000, 0.0000312000000000 ] - [ 0.0003604200000000, -0.0004459000000000, -0.0001968600000000 ] - [ 0.0004460300000000, -0.0005759000000000, -0.0001874300000000 ] - [ 0.0004112200000000, -0.0004296800000000, -0.0000062500000000 ] - [ 0.0004452800000000, -0.0004133600000000, -0.0000253500000000 ] - [ 0.0011508100000000, -0.0006416100000000, -0.0002441500000000 ] - [ 0.0002631200000000, -0.0002640900000000, 0.0000368300000000 ] - [ -0.0002785700000000, -0.0002427600000000, 0.0000218100000000 ] - [ -0.0002886200000000, -0.0002616400000000, 0.0000207700000000 ] - [ -0.0002886200000000, 0.0002616400000000, 0.0000207700000000 ] - [ -0.0002785700000000, 0.0002427600000000, 0.0000218100000000 ] - [ 0.0002866500000000, 0.0007880000000000, -0.0004277200000000 ] - [ -0.0016015300000000, -0.0012219600000000, 0.0015182000000000 ] - [ 0.0002631200000000, 0.0002640900000000, 0.0000368300000000 ] - [ 0.0011508100000000, 0.0006416100000000, -0.0002441500000000 ] - [ -0.0016015300000000, 0.0012219600000000, 0.0015182000000000 ] - [ 0.0002866500000000, -0.0007880000000000, -0.0004277200000000 ] - [ -0.0002940200000000, -0.0008091800000000, 0.0004307600000000 ] - [ -0.0003135200000000, -0.0008440300000000, 0.0004356200000000 ] - [ -0.0003135200000000, 0.0008440300000000, 0.0004356200000000 ] - [ -0.0002940200000000, 0.0008091800000000, 0.0004307600000000 ] - [ 0.0002531100000000, -0.0002387000000000, 0.0000455700000000 ] - [ 0.0002427200000000, -0.0002196700000000, 0.0000442000000000 ] - [ 0.0006235800000000, 0.0001575000000000, -0.0002775700000000 ] - [ -0.0002681800000000, -0.0002174500000000, 0.0000129400000000 ] - [ -0.0002681800000000, 0.0002174500000000, 0.0000129400000000 ] - [ 0.0006235800000000, -0.0001575000000000, -0.0002775700000000 ] - [ 0.0002071500000000, 0.0008178400000000, -0.0004496800000000 ] - [ 0.0002267600000000, 0.0008529600000000, -0.0004547300000000 ] - [ 0.0002427200000000, 0.0002196700000000, 0.0000442000000000 ] - [ 0.0002531100000000, 0.0002387000000000, 0.0000455700000000 ] - [ 0.0002267600000000, -0.0008529600000000, -0.0004547300000000 ] - [ 0.0002071500000000, -0.0008178400000000, -0.0004496800000000 ] - [ -0.0020952400000000, -0.0028441700000000, 0.0023850700000000 ] - [ -0.0002337600000000, -0.0008735100000000, 0.0004580800000000 ] - [ -0.0002337600000000, 0.0008735100000000, 0.0004580800000000 ] - [ -0.0020952400000000, 0.0028441700000000, 0.0023850700000000 ] - [ 0.0004167500000000, 0.0000000000000000, 0.0006210700000000 ] - [ 0.0006780600000000, 0.0000000000000000, -0.0002333700000000 ] - [ -0.0004116600000000, -0.0001048100000000, 0.0000469000000000 ] - [ -0.0004116600000000, 0.0001048100000000, 0.0000469000000000 ] - [ -0.0003321900000000, 0.0000000000000000, -0.0001397600000000 ] - [ -0.0000000200000000, 0.0000000000000000, 0.0001185500000000 ] - [ -0.0002237500000000, 0.0001514300000000, -0.0001096400000000 ] - [ -0.0002237500000000, -0.0001514300000000, -0.0001096400000000 ] - [ 0.0004104800000000, 0.0000000000000000, 0.0003479900000000 ] - [ 0.0003820600000000, 0.0000000000000000, 0.0002945600000000 ] - [ 0.0001368200000000, -0.0000013800000000, -0.0000747300000000 ] - [ 0.0001368200000000, 0.0000013800000000, -0.0000747300000000 ] - [ 0.0069253400000000, 0.0000000000000000, -0.0080342000000000 ] - [ 0.0000111100000000, 0.0000000000000000, -0.0000023900000000 ] - [ -0.0006871800000000, -0.0000061600000000, 0.0002538600000000 ] - [ -0.0006871800000000, 0.0000061600000000, 0.0002538600000000 ] - [ 0.0006556800000000, 0.0000054700000000, -0.0002316500000000 ] - [ 0.0006556800000000, -0.0000054700000000, -0.0002316500000000 ] - [ -0.0003770100000000, 0.0000000000000000, -0.0002791700000000 ] - [ -0.0004046000000000, 0.0000000000000000, -0.0003305600000000 ] - [ -0.0002121300000000, -0.0001523400000000, 0.0001108300000000 ] - [ -0.0002121300000000, 0.0001523400000000, 0.0001108300000000 ] - [ -0.0003433300000000, 0.0000000000000000, -0.0003587100000000 ] - [ -0.0000121800000000, 0.0000000000000000, -0.0001014500000000 ] - [ 0.0003754700000000, 0.0001064100000000, 0.0006718900000000 ] - [ 0.0003754700000000, -0.0001064100000000, 0.0006718900000000 ] - [ -0.0000534500000000, 0.0000000000000000, 0.0000016700000000 ] - [ -0.0000294900000000, 0.0000000000000000, 0.0000205700000000 ] - [ -0.0000385700000000, -0.0000001000000000, 0.0000041000000000 ] - [ -0.0000385700000000, 0.0000001000000000, 0.0000041000000000 ] - [ -0.0009253000000000, 0.0000000000000000, 0.0011082500000000 ] - [ -0.0006651500000000, 0.0000000000000000, 0.0002513400000000 ]