# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d8ad5d1-f3c6-472e-88cf-539dbaf48655/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 Ti6CCl14 / Cmce (64) / materials id 28913](https://mdr.nims.go.jp/datasets/328373fa-906e-40cb-b6df-f8c0ea602d09) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.682710675000000, -6.073902230000000, 0.000000000000000 ] # a - [ 6.682710675000000, 6.073902230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.852500720000000 ] # c points: - symbol: C # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 - symbol: Cl # 3 coordinates: [ 0.102345010000000, 0.397654990000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.397654990000000, 0.102345010000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.897654990000000, 0.602345010000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.602345010000000, 0.897654990000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.140290700000000, 0.613528620000000, 0.989924310000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.359709300000000, 0.886471380000000, 0.489924310000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.886471380000000, 0.359709300000000, 0.510075690000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.613528620000000, 0.140290700000000, 0.010075690000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.859709300000000, 0.386471380000000, 0.010075690000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.640290700000000, 0.113528620000000, 0.510075690000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.251709080000000, 0.251709080000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.248290920000000, 0.248290920000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.748290920000000, 0.748290920000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.751709080000000, 0.751709080000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.152250820000000, 0.847749180000000, 0.237757210000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.347749180000000, 0.652250820000000, 0.737757210000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.652250820000000, 0.347749180000000, 0.262242790000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.847749180000000, 0.152250820000000, 0.762242790000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.211388600000000, 0.033254000000000, 0.746265650000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.288611400000000, 0.466746000000000, 0.246265650000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.466746000000000, 0.288611400000000, 0.753734350000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.033254000000000, 0.211388600000000, 0.253734350000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.788611400000000, 0.966746000000000, 0.253734350000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.711388600000000, 0.533254000000000, 0.753734350000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.533254000000000, 0.711388600000000, 0.246265650000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.966746000000000, 0.788611400000000, 0.746265650000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.386471380000000, 0.859709300000000, 0.989924310000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.113528620000000, 0.640290700000000, 0.489924310000000 ] mass: 35.453000 - symbol: Ti # 31 coordinates: [ 0.641743770000000, 0.358256230000000, 0.897574710000000 ] mass: 47.867000 - symbol: Ti # 32 coordinates: [ 0.858256230000000, 0.141743770000000, 0.397574710000000 ] mass: 47.867000 - symbol: Ti # 33 coordinates: [ 0.141743770000000, 0.858256230000000, 0.602425290000000 ] mass: 47.867000 - symbol: Ti # 34 coordinates: [ 0.358256230000000, 0.641743770000000, 0.102425290000000 ] mass: 47.867000 - symbol: Ti # 35 coordinates: [ 0.680146570000000, 0.547027390000000, 0.116374290000000 ] mass: 47.867000 - symbol: Ti # 36 coordinates: [ 0.819853430000000, 0.952972610000000, 0.616374290000000 ] mass: 47.867000 - symbol: Ti # 37 coordinates: [ 0.952972610000000, 0.819853430000000, 0.383625710000000 ] mass: 47.867000 - symbol: Ti # 38 coordinates: [ 0.547027390000000, 0.680146570000000, 0.883625710000000 ] mass: 47.867000 - symbol: Ti # 39 coordinates: [ 0.319853430000000, 0.452972610000000, 0.883625710000000 ] mass: 47.867000 - symbol: Ti # 40 coordinates: [ 0.180146570000000, 0.047027390000000, 0.383625710000000 ] mass: 47.867000 - symbol: Ti # 41 coordinates: [ 0.047027390000000, 0.180146570000000, 0.616374290000000 ] mass: 47.867000 - symbol: Ti # 42 coordinates: [ 0.452972610000000, 0.319853430000000, 0.116374290000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ 0.074819938243099, -0.082319402102065, 0.000000000000000 ] # a* - [ 0.074819938243099, 0.082319402102065, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.092144661014130 ] # c*unit_cell: lattice: - [ 13.365421350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.147804460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.852500720000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 2 - symbol: Cl # 5 coordinates: [ 0.750000000000000, 0.647654990000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.352345010000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.352345010000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.250000000000000, 0.647654990000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.876909660000000, 0.736618960000000, 0.989924310000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.123090340000000, 0.763381040000000, 0.489924310000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.123090340000000, 0.236618960000000, 0.510075690000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.876909660000000, 0.263381040000000, 0.010075690000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.123090340000000, 0.263381040000000, 0.010075690000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.876909660000000, 0.236618960000000, 0.510075690000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.751709080000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.748290920000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.248290920000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.251709080000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.847749180000000, 0.237757210000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.652250820000000, 0.737757210000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.347749180000000, 0.262242790000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.152250820000000, 0.762242790000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.622321300000000, 0.410932700000000, 0.746265650000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.877678700000000, 0.589067300000000, 0.246265650000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.877678700000000, 0.410932700000000, 0.753734350000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.622321300000000, 0.589067300000000, 0.253734350000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.377678700000000, 0.589067300000000, 0.253734350000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.122321300000000, 0.410932700000000, 0.753734350000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.122321300000000, 0.589067300000000, 0.246265650000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.377678700000000, 0.410932700000000, 0.746265650000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.123090340000000, 0.736618960000000, 0.989924310000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.876909660000000, 0.763381040000000, 0.489924310000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.250000000000000, 0.147654990000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 34 coordinates: [ 0.250000000000000, 0.852345010000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 35 coordinates: [ 0.750000000000000, 0.852345010000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 36 coordinates: [ 0.750000000000000, 0.147654990000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 37 coordinates: [ 0.376909660000000, 0.236618960000000, 0.989924310000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 38 coordinates: [ 0.623090340000000, 0.263381040000000, 0.489924310000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 39 coordinates: [ 0.623090340000000, 0.736618960000000, 0.510075690000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 40 coordinates: [ 0.376909660000000, 0.763381040000000, 0.010075690000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 41 coordinates: [ 0.623090340000000, 0.763381040000000, 0.010075690000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 42 coordinates: [ 0.376909660000000, 0.736618960000000, 0.510075690000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 43 coordinates: [ 0.251709080000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 44 coordinates: [ 0.248290920000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 45 coordinates: [ 0.748290920000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 46 coordinates: [ 0.751709080000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 47 coordinates: [ 0.500000000000000, 0.347749180000000, 0.237757210000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 48 coordinates: [ 0.500000000000000, 0.152250820000000, 0.737757210000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 49 coordinates: [ 0.500000000000000, 0.847749180000000, 0.262242790000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.652250820000000, 0.762242790000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 51 coordinates: [ 0.122321300000000, 0.910932700000000, 0.746265650000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 52 coordinates: [ 0.377678700000000, 0.089067300000000, 0.246265650000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 53 coordinates: [ 0.377678700000000, 0.910932700000000, 0.753734350000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 54 coordinates: [ 0.122321300000000, 0.089067300000000, 0.253734350000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 55 coordinates: [ 0.877678700000000, 0.089067300000000, 0.253734350000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 56 coordinates: [ 0.622321300000000, 0.910932700000000, 0.753734350000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 57 coordinates: [ 0.622321300000000, 0.089067300000000, 0.246265650000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 58 coordinates: [ 0.877678700000000, 0.910932700000000, 0.746265650000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 59 coordinates: [ 0.623090340000000, 0.236618960000000, 0.989924310000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 60 coordinates: [ 0.376909660000000, 0.263381040000000, 0.489924310000000 ] mass: 35.453000 reduced_to: 32 - symbol: Ti # 61 coordinates: [ 0.000000000000000, 0.358256230000000, 0.897574710000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 62 coordinates: [ 0.000000000000000, 0.141743770000000, 0.397574710000000 ] mass: 47.867000 reduced_to: 62 - symbol: Ti # 63 coordinates: [ 0.000000000000000, 0.858256230000000, 0.602425290000000 ] mass: 47.867000 reduced_to: 63 - symbol: Ti # 64 coordinates: [ 0.000000000000000, 0.641743770000000, 0.102425290000000 ] mass: 47.867000 reduced_to: 64 - symbol: Ti # 65 coordinates: [ 0.113586980000000, 0.433440410000000, 0.116374290000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 66 coordinates: [ 0.386413020000000, 0.566559590000000, 0.616374290000000 ] mass: 47.867000 reduced_to: 66 - symbol: Ti # 67 coordinates: [ 0.386413020000000, 0.433440410000000, 0.383625710000000 ] mass: 47.867000 reduced_to: 67 - symbol: Ti # 68 coordinates: [ 0.113586980000000, 0.566559590000000, 0.883625710000000 ] mass: 47.867000 reduced_to: 68 - symbol: Ti # 69 coordinates: [ 0.886413020000000, 0.566559590000000, 0.883625710000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 70 coordinates: [ 0.613586980000000, 0.433440410000000, 0.383625710000000 ] mass: 47.867000 reduced_to: 70 - symbol: Ti # 71 coordinates: [ 0.613586980000000, 0.566559590000000, 0.616374290000000 ] mass: 47.867000 reduced_to: 71 - symbol: Ti # 72 coordinates: [ 0.886413020000000, 0.433440410000000, 0.116374290000000 ] mass: 47.867000 reduced_to: 72 - symbol: Ti # 73 coordinates: [ 0.500000000000000, 0.858256230000000, 0.897574710000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 74 coordinates: [ 0.500000000000000, 0.641743770000000, 0.397574710000000 ] mass: 47.867000 reduced_to: 62 - symbol: Ti # 75 coordinates: [ 0.500000000000000, 0.358256230000000, 0.602425290000000 ] mass: 47.867000 reduced_to: 63 - symbol: Ti # 76 coordinates: [ 0.500000000000000, 0.141743770000000, 0.102425290000000 ] mass: 47.867000 reduced_to: 64 - symbol: Ti # 77 coordinates: [ 0.613586980000000, 0.933440410000000, 0.116374290000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 78 coordinates: [ 0.886413020000000, 0.066559590000000, 0.616374290000000 ] mass: 47.867000 reduced_to: 66 - symbol: Ti # 79 coordinates: [ 0.886413020000000, 0.933440410000000, 0.383625710000000 ] mass: 47.867000 reduced_to: 67 - symbol: Ti # 80 coordinates: [ 0.613586980000000, 0.066559590000000, 0.883625710000000 ] mass: 47.867000 reduced_to: 68 - symbol: Ti # 81 coordinates: [ 0.386413020000000, 0.066559590000000, 0.883625710000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 82 coordinates: [ 0.113586980000000, 0.933440410000000, 0.383625710000000 ] mass: 47.867000 reduced_to: 70 - symbol: Ti # 83 coordinates: [ 0.113586980000000, 0.066559590000000, 0.616374290000000 ] mass: 47.867000 reduced_to: 71 - symbol: Ti # 84 coordinates: [ 0.386413020000000, 0.933440410000000, 0.116374290000000 ] mass: 47.867000 reduced_to: 72supercell: lattice: - [ 13.365421350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.147804460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.852500720000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 2 - symbol: Cl # 5 coordinates: [ 0.750000000000000, 0.647654990000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.352345010000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.352345010000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.250000000000000, 0.647654990000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.876909660000000, 0.736618960000000, 0.989924310000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.123090340000000, 0.763381040000000, 0.489924310000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.123090340000000, 0.236618960000000, 0.510075690000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.876909660000000, 0.263381040000000, 0.010075690000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.123090340000000, 0.263381040000000, 0.010075690000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.876909660000000, 0.236618960000000, 0.510075690000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.751709080000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.748290920000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.248290920000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.251709080000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.847749180000000, 0.237757210000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.652250820000000, 0.737757210000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.347749180000000, 0.262242790000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.152250820000000, 0.762242790000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.622321300000000, 0.410932700000000, 0.746265650000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.877678700000000, 0.589067300000000, 0.246265650000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.877678700000000, 0.410932700000000, 0.753734350000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.622321300000000, 0.589067300000000, 0.253734350000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.377678700000000, 0.589067300000000, 0.253734350000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.122321300000000, 0.410932700000000, 0.753734350000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.122321300000000, 0.589067300000000, 0.246265650000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.377678700000000, 0.410932700000000, 0.746265650000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.123090340000000, 0.736618960000000, 0.989924310000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.876909660000000, 0.763381040000000, 0.489924310000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.250000000000000, 0.147654990000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 34 coordinates: [ 0.250000000000000, 0.852345010000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 35 coordinates: [ 0.750000000000000, 0.852345010000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 36 coordinates: [ 0.750000000000000, 0.147654990000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 37 coordinates: [ 0.376909660000000, 0.236618960000000, 0.989924310000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 38 coordinates: [ 0.623090340000000, 0.263381040000000, 0.489924310000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 39 coordinates: [ 0.623090340000000, 0.736618960000000, 0.510075690000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 40 coordinates: [ 0.376909660000000, 0.763381040000000, 0.010075690000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 41 coordinates: [ 0.623090340000000, 0.763381040000000, 0.010075690000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 42 coordinates: [ 0.376909660000000, 0.736618960000000, 0.510075690000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 43 coordinates: [ 0.251709080000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 44 coordinates: [ 0.248290920000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 45 coordinates: [ 0.748290920000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 46 coordinates: [ 0.751709080000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 47 coordinates: [ 0.500000000000000, 0.347749180000000, 0.237757210000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 48 coordinates: [ 0.500000000000000, 0.152250820000000, 0.737757210000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 49 coordinates: [ 0.500000000000000, 0.847749180000000, 0.262242790000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.652250820000000, 0.762242790000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 51 coordinates: [ 0.122321300000000, 0.910932700000000, 0.746265650000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 52 coordinates: [ 0.377678700000000, 0.089067300000000, 0.246265650000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 53 coordinates: [ 0.377678700000000, 0.910932700000000, 0.753734350000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 54 coordinates: [ 0.122321300000000, 0.089067300000000, 0.253734350000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 55 coordinates: [ 0.877678700000000, 0.089067300000000, 0.253734350000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 56 coordinates: [ 0.622321300000000, 0.910932700000000, 0.753734350000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 57 coordinates: [ 0.622321300000000, 0.089067300000000, 0.246265650000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 58 coordinates: [ 0.877678700000000, 0.910932700000000, 0.746265650000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 59 coordinates: [ 0.623090340000000, 0.236618960000000, 0.989924310000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 60 coordinates: [ 0.376909660000000, 0.263381040000000, 0.489924310000000 ] mass: 35.453000 reduced_to: 32 - symbol: Ti # 61 coordinates: [ 0.000000000000000, 0.358256230000000, 0.897574710000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 62 coordinates: [ 0.000000000000000, 0.141743770000000, 0.397574710000000 ] mass: 47.867000 reduced_to: 62 - symbol: Ti # 63 coordinates: [ 0.000000000000000, 0.858256230000000, 0.602425290000000 ] mass: 47.867000 reduced_to: 63 - symbol: Ti # 64 coordinates: [ 0.000000000000000, 0.641743770000000, 0.102425290000000 ] mass: 47.867000 reduced_to: 64 - symbol: Ti # 65 coordinates: [ 0.113586980000000, 0.433440410000000, 0.116374290000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 66 coordinates: [ 0.386413020000000, 0.566559590000000, 0.616374290000000 ] mass: 47.867000 reduced_to: 66 - symbol: Ti # 67 coordinates: [ 0.386413020000000, 0.433440410000000, 0.383625710000000 ] mass: 47.867000 reduced_to: 67 - symbol: Ti # 68 coordinates: [ 0.113586980000000, 0.566559590000000, 0.883625710000000 ] mass: 47.867000 reduced_to: 68 - symbol: Ti # 69 coordinates: [ 0.886413020000000, 0.566559590000000, 0.883625710000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 70 coordinates: [ 0.613586980000000, 0.433440410000000, 0.383625710000000 ] mass: 47.867000 reduced_to: 70 - symbol: Ti # 71 coordinates: [ 0.613586980000000, 0.566559590000000, 0.616374290000000 ] mass: 47.867000 reduced_to: 71 - symbol: Ti # 72 coordinates: [ 0.886413020000000, 0.433440410000000, 0.116374290000000 ] mass: 47.867000 reduced_to: 72 - symbol: Ti # 73 coordinates: [ 0.500000000000000, 0.858256230000000, 0.897574710000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 74 coordinates: [ 0.500000000000000, 0.641743770000000, 0.397574710000000 ] mass: 47.867000 reduced_to: 62 - symbol: Ti # 75 coordinates: [ 0.500000000000000, 0.358256230000000, 0.602425290000000 ] mass: 47.867000 reduced_to: 63 - symbol: Ti # 76 coordinates: [ 0.500000000000000, 0.141743770000000, 0.102425290000000 ] mass: 47.867000 reduced_to: 64 - symbol: Ti # 77 coordinates: [ 0.613586980000000, 0.933440410000000, 0.116374290000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 78 coordinates: [ 0.886413020000000, 0.066559590000000, 0.616374290000000 ] mass: 47.867000 reduced_to: 66 - symbol: Ti # 79 coordinates: [ 0.886413020000000, 0.933440410000000, 0.383625710000000 ] mass: 47.867000 reduced_to: 67 - symbol: Ti # 80 coordinates: [ 0.613586980000000, 0.066559590000000, 0.883625710000000 ] mass: 47.867000 reduced_to: 68 - symbol: Ti # 81 coordinates: [ 0.386413020000000, 0.066559590000000, 0.883625710000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 82 coordinates: [ 0.113586980000000, 0.933440410000000, 0.383625710000000 ] mass: 47.867000 reduced_to: 70 - symbol: Ti # 83 coordinates: [ 0.113586980000000, 0.066559590000000, 0.616374290000000 ] mass: 47.867000 reduced_to: 71 - symbol: Ti # 84 coordinates: [ 0.386413020000000, 0.933440410000000, 0.116374290000000 ] mass: 47.867000 reduced_to: 72displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1714184000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000679400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000188100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001806300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014357400000000, -0.0009227100000000, 0.0015816500000000 ] - [ 0.0014357400000000, 0.0009227100000000, -0.0015816500000000 ] - [ 0.0014768600000000, -0.0010036600000000, 0.0016055600000000 ] - [ 0.0014768600000000, 0.0010036600000000, -0.0016055600000000 ] - [ 0.0003129000000000, -0.0020732100000000, 0.0003065000000000 ] - [ -0.0000050900000000, 0.0003126600000000, -0.0002149700000000 ] - [ -0.0000050900000000, -0.0003126600000000, 0.0002149700000000 ] - [ 0.0003129000000000, 0.0020732100000000, -0.0003065000000000 ] - [ 0.0002075000000000, -0.0014187800000000, 0.0006478000000000 ] - [ 0.0000827200000000, -0.0003672100000000, 0.0001403000000000 ] - [ 0.0042380500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005346700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035088500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003229400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003099000000000, 0.0002646800000000, -0.0001729200000000 ] - [ -0.0002890000000000, -0.0002880300000000, -0.0001536100000000 ] - [ -0.0002890000000000, 0.0002880300000000, 0.0001536100000000 ] - [ -0.0003099000000000, -0.0002646800000000, 0.0001729200000000 ] - [ -0.0001729800000000, 0.0007770300000000, -0.0000355700000000 ] - [ 0.0003704800000000, -0.0010414800000000, -0.0017250000000000 ] - [ 0.0003704800000000, 0.0010414800000000, 0.0017250000000000 ] - [ -0.0001729800000000, -0.0007770300000000, 0.0000355700000000 ] - [ 0.0000445000000000, -0.0007003600000000, -0.0001368600000000 ] - [ 0.0001245800000000, 0.0004008500000000, -0.0018382300000000 ] - [ 0.0001245800000000, -0.0004008500000000, 0.0018382300000000 ] - [ 0.0000445000000000, 0.0007003600000000, 0.0001368600000000 ] - [ 0.0002075000000000, 0.0014187800000000, -0.0006478000000000 ] - [ 0.0000827200000000, 0.0003672100000000, -0.0001403000000000 ] - [ -0.0000156100000000, 0.0000578300000000, 0.0000021200000000 ] - [ -0.0000156100000000, -0.0000578300000000, -0.0000021200000000 ] - [ -0.0000123800000000, -0.0000149600000000, 0.0000041400000000 ] - [ -0.0000123800000000, 0.0000149600000000, -0.0000041400000000 ] - [ 0.0000051400000000, -0.0002729200000000, -0.0002093300000000 ] - [ -0.0000307700000000, 0.0003635300000000, -0.0002301000000000 ] - [ -0.0000307700000000, -0.0003635300000000, 0.0002301000000000 ] - [ 0.0000051400000000, 0.0002729200000000, 0.0002093300000000 ] - [ -0.0000777900000000, 0.0004108200000000, 0.0001558500000000 ] - [ 0.0000498300000000, -0.0003158600000000, 0.0001357300000000 ] - [ 0.0003751300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004843300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004836800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003657100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000886600000000, 0.0002739200000000, -0.0001646700000000 ] - [ -0.0000226700000000, -0.0002753900000000, -0.0001643900000000 ] - [ -0.0000226700000000, 0.0002753900000000, 0.0001643900000000 ] - [ -0.0000886600000000, -0.0002739200000000, 0.0001646700000000 ] - [ -0.0000725200000000, 0.0007579900000000, 0.0000868200000000 ] - [ 0.0000872000000000, -0.0007408900000000, 0.0000738700000000 ] - [ 0.0000872000000000, 0.0007408900000000, -0.0000738700000000 ] - [ -0.0000725200000000, -0.0007579900000000, -0.0000868200000000 ] - [ 0.0001520700000000, -0.0007113000000000, -0.0000092600000000 ] - [ -0.0001322900000000, 0.0007359900000000, -0.0000247300000000 ] - [ -0.0001322900000000, -0.0007359900000000, 0.0000247300000000 ] - [ 0.0001520700000000, 0.0007113000000000, 0.0000092600000000 ] - [ -0.0000777900000000, -0.0004108200000000, -0.0001558500000000 ] - [ 0.0000498300000000, 0.0003158600000000, -0.0001357300000000 ] - [ 0.0057492300000000, -0.0001365700000000, -0.0008003100000000 ] - [ -0.0000772700000000, 0.0000507000000000, -0.0007462900000000 ] - [ -0.0000772700000000, -0.0000507000000000, 0.0007462900000000 ] - [ 0.0057492300000000, 0.0001365700000000, 0.0008003100000000 ] - [ 0.0368740900000000, -0.0177920200000000, 0.0258038600000000 ] - [ 0.0000077100000000, 0.0009293800000000, -0.0001308700000000 ] - [ 0.0000077100000000, -0.0009293800000000, 0.0001308700000000 ] - [ 0.0368740900000000, 0.0177920200000000, -0.0258038600000000 ] - [ 0.0355303600000000, -0.0155230900000000, 0.0247624000000000 ] - [ 0.0002905900000000, -0.0008257600000000, -0.0003701600000000 ] - [ 0.0002905900000000, 0.0008257600000000, 0.0003701600000000 ] - [ 0.0355303600000000, 0.0155230900000000, -0.0247624000000000 ] - [ 0.0001523000000000, -0.0000643000000000, -0.0007502800000000 ] - [ 0.0001573900000000, 0.0000578300000000, -0.0007476500000000 ] - [ 0.0001573900000000, -0.0000578300000000, 0.0007476500000000 ] - [ 0.0001523000000000, 0.0000643000000000, 0.0007502800000000 ] - [ 0.0002189700000000, -0.0009345400000000, 0.0000955600000000 ] - [ -0.0001368000000000, 0.0009032100000000, 0.0001274200000000 ] - [ -0.0001368000000000, -0.0009032100000000, -0.0001274200000000 ] - [ 0.0002189700000000, 0.0009345400000000, -0.0000955600000000 ] - [ -0.0000589600000000, 0.0008182200000000, -0.0001347600000000 ] - [ 0.0001619600000000, -0.0008530300000000, -0.0001144900000000 ] - [ 0.0001619600000000, 0.0008530300000000, 0.0001144900000000 ] - [ -0.0000589600000000, -0.0008182200000000, 0.0001347600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1978577000000000, -0.0191903500000000 ] - [ 0.0000000000000000, 0.0000664200000000, -0.0000040900000000 ] - [ 0.0000000000000000, 0.0000326900000000, -0.0000040400000000 ] - [ 0.0000000000000000, -0.0001420700000000, -0.0000247200000000 ] - [ -0.0009331900000000, -0.0004419600000000, -0.0007418100000000 ] - [ 0.0009502200000000, -0.0005095900000000, -0.0007540200000000 ] - [ -0.0009502200000000, -0.0005095900000000, -0.0007540200000000 ] - [ 0.0009331900000000, -0.0004419600000000, -0.0007418100000000 ] - [ -0.0017033900000000, 0.0022715400000000, 0.0002607400000000 ] - [ -0.0000026700000000, 0.0002606300000000, -0.0001407900000000 ] - [ -0.0000756500000000, -0.0004426300000000, 0.0002262000000000 ] - [ 0.0017303000000000, 0.0029327000000000, 0.0006520200000000 ] - [ -0.0017303000000000, 0.0029327000000000, 0.0006520200000000 ] - [ 0.0000756500000000, -0.0004426300000000, 0.0002262000000000 ] - [ 0.0004555000000000, -0.0009391100000000, -0.0001970800000000 ] - [ -0.0004454900000000, 0.0000413600000000, 0.0000043000000000 ] - [ -0.0004555000000000, -0.0009391100000000, -0.0001970800000000 ] - [ 0.0004454900000000, 0.0000413600000000, 0.0000043000000000 ] - [ 0.0000000000000000, 0.0018870100000000, 0.0010479700000000 ] - [ 0.0000000000000000, -0.0000435900000000, -0.0019748400000000 ] - [ 0.0000000000000000, 0.0004972900000000, -0.0016486300000000 ] - [ 0.0000000000000000, 0.0012916500000000, 0.0013186900000000 ] - [ -0.0000947300000000, 0.0007651200000000, 0.0000283800000000 ] - [ 0.0000196000000000, -0.0005762900000000, 0.0012437400000000 ] - [ 0.0001900900000000, 0.0009582800000000, 0.0011829000000000 ] - [ -0.0001176700000000, -0.0007185800000000, -0.0000539700000000 ] - [ 0.0001176700000000, -0.0007185800000000, -0.0000539700000000 ] - [ -0.0001900900000000, 0.0009582800000000, 0.0011829000000000 ] - [ -0.0000196000000000, -0.0005762900000000, 0.0012437400000000 ] - [ 0.0000947300000000, 0.0007651200000000, 0.0000283800000000 ] - [ 0.0017033900000000, 0.0022715400000000, 0.0002607400000000 ] - [ 0.0000026700000000, 0.0002606300000000, -0.0001407900000000 ] - [ 0.0000106500000000, 0.0000009600000000, -0.0000120300000000 ] - [ -0.0000114500000000, -0.0000737600000000, -0.0000099000000000 ] - [ 0.0000114500000000, -0.0000737600000000, -0.0000099000000000 ] - [ -0.0000106500000000, 0.0000009600000000, -0.0000120300000000 ] - [ 0.0000380900000000, -0.0004424000000000, -0.0001579700000000 ] - [ -0.0000399800000000, 0.0003680000000000, -0.0001892800000000 ] - [ -0.0000372800000000, -0.0003371600000000, 0.0001825300000000 ] - [ 0.0000460700000000, 0.0002615900000000, 0.0002028900000000 ] - [ -0.0000460700000000, 0.0002615900000000, 0.0002028900000000 ] - [ 0.0000372800000000, -0.0003371600000000, 0.0001825300000000 ] - [ 0.0004445300000000, 0.0000217100000000, 0.0000071500000000 ] - [ -0.0004429300000000, 0.0000221000000000, 0.0000275400000000 ] - [ -0.0004445300000000, 0.0000217100000000, 0.0000071500000000 ] - [ 0.0004429300000000, 0.0000221000000000, 0.0000275400000000 ] - [ 0.0000000000000000, 0.0002778000000000, -0.0001733400000000 ] - [ 0.0000000000000000, -0.0003041400000000, -0.0001505100000000 ] - [ 0.0000000000000000, 0.0002452600000000, 0.0001574000000000 ] - [ 0.0000000000000000, -0.0002741100000000, 0.0001289800000000 ] - [ -0.0000851900000000, 0.0007055100000000, 0.0001047300000000 ] - [ 0.0001117600000000, -0.0007602200000000, 0.0000230600000000 ] - [ 0.0001089300000000, 0.0007130800000000, -0.0000540700000000 ] - [ -0.0001311700000000, -0.0007725500000000, 0.0000259400000000 ] - [ 0.0001311700000000, -0.0007725500000000, 0.0000259400000000 ] - [ -0.0001089300000000, 0.0007130800000000, -0.0000540700000000 ] - [ -0.0001117600000000, -0.0007602200000000, 0.0000230600000000 ] - [ 0.0000851900000000, 0.0007055100000000, 0.0001047300000000 ] - [ -0.0000380900000000, -0.0004424000000000, -0.0001579700000000 ] - [ 0.0000399800000000, 0.0003680000000000, -0.0001892800000000 ] - [ 0.0000000000000000, 0.0669634100000000, 0.0387226000000000 ] - [ 0.0000000000000000, 0.0002932100000000, -0.0008712300000000 ] - [ 0.0000000000000000, 0.0001515500000000, 0.0006366700000000 ] - [ 0.0000000000000000, 0.0694452000000000, 0.0416891300000000 ] - [ -0.0165567500000000, 0.0113499900000000, -0.0154468800000000 ] - [ -0.0000082800000000, 0.0009320400000000, 0.0000826500000000 ] - [ -0.0002862600000000, -0.0008283200000000, -0.0001571600000000 ] - [ 0.0172925200000000, 0.0133989900000000, -0.0160412000000000 ] - [ -0.0172925200000000, 0.0133989900000000, -0.0160412000000000 ] - [ 0.0002862600000000, -0.0008283200000000, -0.0001571600000000 ] - [ 0.0000082800000000, 0.0009320400000000, 0.0000826500000000 ] - [ 0.0165567500000000, 0.0113499900000000, -0.0154468800000000 ] - [ 0.0000000000000000, -0.0000100700000000, -0.0008168600000000 ] - [ 0.0000000000000000, 0.0000917900000000, -0.0007420300000000 ] - [ 0.0000000000000000, -0.0000431400000000, 0.0007584000000000 ] - [ 0.0000000000000000, 0.0001307600000000, 0.0006909900000000 ] - [ 0.0001192300000000, -0.0007781000000000, 0.0001178200000000 ] - [ -0.0003151500000000, 0.0010245600000000, 0.0000849400000000 ] - [ 0.0000305900000000, -0.0007347400000000, -0.0001600400000000 ] - [ 0.0001801100000000, 0.0009776600000000, -0.0001164200000000 ] - [ -0.0001801100000000, 0.0009776600000000, -0.0001164200000000 ] - [ -0.0000305900000000, -0.0007347400000000, -0.0001600400000000 ] - [ 0.0003151500000000, 0.0010245600000000, 0.0000849400000000 ] - [ -0.0001192300000000, -0.0007781000000000, 0.0001178200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0191700000000000, -0.1789304400000000 ] - [ 0.0000000000000000, 0.0000062900000000, 0.0000292700000000 ] - [ 0.0000000000000000, -0.0000025900000000, -0.0000088600000000 ] - [ 0.0000000000000000, 0.0000234300000000, 0.0000442600000000 ] - [ 0.0015962100000000, -0.0006210600000000, 0.0007944400000000 ] - [ -0.0016097700000000, -0.0006902500000000, 0.0008102500000000 ] - [ 0.0016097700000000, -0.0006902500000000, 0.0008102500000000 ] - [ -0.0015962100000000, -0.0006210600000000, 0.0007944400000000 ] - [ 0.0007493600000000, -0.0002618600000000, -0.0005579800000000 ] - [ -0.0000038600000000, 0.0003700600000000, -0.0002208200000000 ] - [ -0.0000714900000000, -0.0003313100000000, 0.0001571900000000 ] - [ -0.0006439900000000, 0.0004634300000000, -0.0001984600000000 ] - [ 0.0006439900000000, 0.0004634300000000, -0.0001984600000000 ] - [ 0.0000714900000000, -0.0003313100000000, 0.0001571900000000 ] - [ 0.0004538200000000, -0.0001573600000000, -0.0005867700000000 ] - [ -0.0004389300000000, -0.0000153200000000, 0.0000205100000000 ] - [ -0.0004538200000000, -0.0001573600000000, -0.0005867700000000 ] - [ 0.0004389300000000, -0.0000153200000000, 0.0000205100000000 ] - [ 0.0000000000000000, 0.0014536700000000, 0.0004987900000000 ] - [ 0.0000000000000000, -0.0018446700000000, 0.0018677300000000 ] - [ 0.0000000000000000, -0.0013401300000000, 0.0022332900000000 ] - [ 0.0000000000000000, 0.0008902600000000, 0.0007998300000000 ] - [ -0.0001061400000000, 0.0007760300000000, -0.0000293100000000 ] - [ -0.0016277700000000, 0.0007214000000000, 0.0019685300000000 ] - [ 0.0018185200000000, 0.0021574000000000, 0.0018417100000000 ] - [ -0.0001111300000000, -0.0007043100000000, -0.0001197000000000 ] - [ 0.0001111300000000, -0.0007043100000000, -0.0001197000000000 ] - [ -0.0018185200000000, 0.0021574000000000, 0.0018417100000000 ] - [ 0.0016277700000000, 0.0007214000000000, 0.0019685300000000 ] - [ 0.0001061400000000, 0.0007760300000000, -0.0000293100000000 ] - [ -0.0007493600000000, -0.0002618600000000, -0.0005579800000000 ] - [ 0.0000038600000000, 0.0003700600000000, -0.0002208200000000 ] - [ -0.0000060600000000, 0.0000056800000000, 0.0000209000000000 ] - [ -0.0000013700000000, -0.0000629700000000, 0.0000253200000000 ] - [ 0.0000013700000000, -0.0000629700000000, 0.0000253200000000 ] - [ 0.0000060600000000, 0.0000056800000000, 0.0000209000000000 ] - [ 0.0000556200000000, -0.0003391600000000, -0.0001895600000000 ] - [ -0.0000273800000000, 0.0003491000000000, -0.0001849800000000 ] - [ -0.0000538300000000, -0.0003450300000000, 0.0001816500000000 ] - [ 0.0000302300000000, 0.0003533000000000, 0.0001712500000000 ] - [ -0.0000302300000000, 0.0003533000000000, 0.0001712500000000 ] - [ 0.0000538300000000, -0.0003450300000000, 0.0001816500000000 ] - [ 0.0004342500000000, -0.0000109500000000, 0.0000072200000000 ] - [ -0.0004410600000000, 0.0000230700000000, -0.0000092300000000 ] - [ -0.0004342500000000, -0.0000109500000000, 0.0000072200000000 ] - [ 0.0004410600000000, 0.0000230700000000, -0.0000092300000000 ] - [ 0.0000000000000000, 0.0003160900000000, -0.0001176200000000 ] - [ 0.0000000000000000, -0.0002812200000000, -0.0001481500000000 ] - [ 0.0000000000000000, 0.0002700000000000, 0.0001695700000000 ] - [ 0.0000000000000000, -0.0002327200000000, 0.0002013600000000 ] - [ -0.0001230100000000, 0.0007758100000000, 0.0000064900000000 ] - [ 0.0001100900000000, -0.0007383400000000, 0.0000566900000000 ] - [ 0.0001117400000000, 0.0007363100000000, -0.0000301300000000 ] - [ -0.0000876800000000, -0.0007149600000000, -0.0000849200000000 ] - [ 0.0000876800000000, -0.0007149600000000, -0.0000849200000000 ] - [ -0.0001117400000000, 0.0007363100000000, -0.0000301300000000 ] - [ -0.0001100900000000, -0.0007383400000000, 0.0000566900000000 ] - [ 0.0001230100000000, 0.0007758100000000, 0.0000064900000000 ] - [ -0.0000556200000000, -0.0003391600000000, -0.0001895600000000 ] - [ 0.0000273800000000, 0.0003491000000000, -0.0001849800000000 ] - [ 0.0000000000000000, 0.0401717600000000, 0.0304490400000000 ] - [ 0.0000000000000000, -0.0003534600000000, -0.0004677200000000 ] - [ 0.0000000000000000, -0.0004727900000000, 0.0010169000000000 ] - [ 0.0000000000000000, 0.0413206300000000, 0.0326718100000000 ] - [ 0.0259903400000000, -0.0169983200000000, 0.0260119400000000 ] - [ -0.0003885900000000, 0.0007694400000000, 0.0000983900000000 ] - [ 0.0000880300000000, -0.0009887400000000, -0.0001323600000000 ] - [ -0.0249400600000000, -0.0148545800000000, 0.0250719500000000 ] - [ 0.0249400600000000, -0.0148545800000000, 0.0250719500000000 ] - [ -0.0000880300000000, -0.0009887400000000, -0.0001323600000000 ] - [ 0.0003885900000000, 0.0007694400000000, 0.0000983900000000 ] - [ -0.0259903400000000, -0.0169983200000000, 0.0260119400000000 ] - [ 0.0000000000000000, -0.0000648800000000, -0.0007469500000000 ] - [ 0.0000000000000000, 0.0000504700000000, -0.0006663700000000 ] - [ 0.0000000000000000, -0.0000748400000000, 0.0008261700000000 ] - [ 0.0000000000000000, 0.0000633500000000, 0.0007548400000000 ] - [ 0.0001191700000000, -0.0008758300000000, 0.0000826400000000 ] - [ -0.0002534800000000, 0.0008656900000000, 0.0000816400000000 ] - [ -0.0000386100000000, -0.0008967000000000, -0.0001544300000000 ] - [ 0.0001644000000000, 0.0008760100000000, -0.0001484300000000 ] - [ -0.0001644000000000, 0.0008760100000000, -0.0001484300000000 ] - [ 0.0000386100000000, -0.0008967000000000, -0.0001544300000000 ] - [ 0.0002534800000000, 0.0008656900000000, 0.0000816400000000 ] - [ -0.0001191700000000, -0.0008758300000000, 0.0000826400000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0014582400000000, -0.0009688400000000, 0.0016040600000000 ] - [ -0.0000253200000000, -0.0000221200000000, 0.0000089200000000 ] - [ -0.0000071600000000, 0.0000109300000000, 0.0000059000000000 ] - [ 0.0014450000000000, 0.0009279800000000, 0.0016000800000000 ] - [ -0.0467175700000000, 0.0003040900000000, -0.0207170700000000 ] - [ -0.0014537000000000, -0.0000326300000000, 0.0010171200000000 ] - [ 0.0017015200000000, -0.0000334300000000, 0.0012855800000000 ] - [ 0.0017405100000000, 0.0000306100000000, -0.0010929800000000 ] - [ 0.0029040100000000, 0.0005896600000000, 0.0040777000000000 ] - [ 0.0000080900000000, 0.0003747400000000, -0.0002535200000000 ] - [ 0.0000123900000000, -0.0003117500000000, 0.0002446600000000 ] - [ -0.0001626600000000, 0.0000759200000000, 0.0002826500000000 ] - [ 0.0002246000000000, 0.0000340500000000, 0.0002894100000000 ] - [ 0.0000104700000000, -0.0003064200000000, 0.0002361200000000 ] - [ -0.0011973900000000, -0.0002528300000000, 0.0003674000000000 ] - [ -0.0020294600000000, 0.0002824800000000, 0.0004121100000000 ] - [ 0.0001597700000000, -0.0000465000000000, 0.0000753800000000 ] - [ 0.0010542400000000, 0.0000438000000000, 0.0000735300000000 ] - [ 0.0000468600000000, 0.0006682400000000, 0.0002102800000000 ] - [ 0.0080596600000000, -0.0006878500000000, 0.0009566000000000 ] - [ -0.0000412000000000, -0.0000610000000000, 0.0005002200000000 ] - [ 0.0000300500000000, -0.0005999100000000, -0.0002017800000000 ] - [ 0.0021067100000000, 0.0044316600000000, 0.0005417200000000 ] - [ -0.0001393200000000, -0.0006875000000000, 0.0004579600000000 ] - [ 0.0023431600000000, -0.0030113900000000, 0.0004663000000000 ] - [ -0.0003433200000000, -0.0007930100000000, 0.0003615800000000 ] - [ 0.0003948300000000, -0.0008175000000000, 0.0003593500000000 ] - [ 0.0001139300000000, 0.0006165800000000, -0.0003910800000000 ] - [ 0.0001895200000000, -0.0006674800000000, 0.0004478700000000 ] - [ 0.0003463200000000, 0.0008557600000000, -0.0003216300000000 ] - [ 0.0002073000000000, -0.0000911900000000, -0.0002471700000000 ] - [ 0.0004430300000000, 0.0009962000000000, -0.0010111000000000 ] - [ 0.0004243400000000, 0.0000375500000000, 0.0001867400000000 ] - [ 0.0004358000000000, -0.0000298800000000, -0.0002020800000000 ] - [ -0.0004709800000000, -0.0000332600000000, -0.0001695700000000 ] - [ -0.0004552000000000, 0.0000282100000000, 0.0002144600000000 ] - [ 0.0000835700000000, -0.0003735600000000, -0.0001256000000000 ] - [ -0.0002587700000000, 0.0006344600000000, -0.0000689900000000 ] - [ 0.0028128000000000, -0.0012559700000000, 0.0043866200000000 ] - [ 0.0000941700000000, 0.0003334000000000, 0.0001132000000000 ] - [ 0.0003593200000000, -0.0002869000000000, -0.0006320000000000 ] - [ 0.0002761500000000, -0.0006001400000000, 0.0001301800000000 ] - [ 0.0007882200000000, -0.0000116700000000, 0.0000064900000000 ] - [ -0.0000942200000000, 0.0000060000000000, -0.0000028400000000 ] - [ -0.0008712200000000, -0.0000313800000000, -0.0000256300000000 ] - [ 0.0000338800000000, 0.0000349700000000, -0.0000204200000000 ] - [ -0.0000412400000000, 0.0006126500000000, 0.0001980500000000 ] - [ 0.0000467000000000, 0.0000530300000000, -0.0005079400000000 ] - [ 0.0000501100000000, -0.0001056900000000, 0.0005013400000000 ] - [ 0.0078311800000000, 0.0001303600000000, 0.0012435000000000 ] - [ -0.0000959600000000, 0.0008315400000000, -0.0000155400000000 ] - [ 0.0001271800000000, -0.0007177700000000, 0.0000344800000000 ] - [ 0.0001260000000000, 0.0006365500000000, -0.0000995900000000 ] - [ -0.0000783500000000, -0.0007703100000000, -0.0000552000000000 ] - [ 0.0000856300000000, -0.0007448700000000, -0.0000940600000000 ] - [ 0.0002897500000000, 0.0000471800000000, -0.0003579400000000 ] - [ -0.0001202500000000, -0.0007451400000000, -0.0000097700000000 ] - [ 0.0005076300000000, 0.0014516200000000, -0.0002820400000000 ] - [ -0.0000586200000000, -0.0004030100000000, -0.0001485600000000 ] - [ 0.0003233500000000, 0.0006838000000000, -0.0000652600000000 ] - [ 0.0000721300000000, 0.0004848900000000, 0.0000981700000000 ] - [ -0.0000120200000000, 0.0003761000000000, -0.0010177000000000 ] - [ -0.0002958100000000, -0.0008524200000000, 0.0014487600000000 ] - [ -0.0001478900000000, -0.0006689900000000, 0.0003581200000000 ] - [ -0.0007837800000000, -0.0007940400000000, -0.0001854200000000 ] - [ -0.0014748100000000, 0.0010625000000000, 0.0005936900000000 ] - [ -0.0010782500000000, -0.0009708800000000, -0.0004193000000000 ] - [ -0.0011801500000000, 0.0006960500000000, 0.0003541000000000 ] - [ 0.0075089800000000, -0.0000446900000000, 0.0014085000000000 ] - [ 0.0027921700000000, -0.0012199400000000, -0.0007046500000000 ] - [ 0.0072197200000000, 0.0015526000000000, 0.0011986000000000 ] - [ 0.0025531300000000, -0.0005413000000000, -0.0004704400000000 ] - [ -0.0003194000000000, 0.0007305200000000, -0.0000437400000000 ] - [ -0.0001531600000000, 0.0007613200000000, -0.0011349600000000 ] - [ 0.0000563200000000, -0.0006060700000000, 0.0015586200000000 ] - [ -0.0000198300000000, -0.0002529400000000, 0.0004750400000000 ] - [ 0.0008519600000000, -0.0006723600000000, 0.0001370700000000 ] - [ 0.0005296800000000, 0.0006410300000000, 0.0004128300000000 ] - [ 0.0005672500000000, -0.0010753900000000, -0.0001027500000000 ] - [ 0.0008235100000000, 0.0011295700000000, 0.0001784600000000 ] - [ -0.0007505000000000, 0.0009292300000000, -0.0000019200000000 ] - [ -0.0005191400000000, -0.0008710800000000, -0.0001764300000000 ] - [ -0.0004682600000000, 0.0008198100000000, 0.0002103000000000 ] - [ -0.0008058700000000, -0.0008766400000000, 0.0000468400000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009706900000000, -0.0004751600000000, -0.0006663000000000 ] - [ -0.0000217200000000, -0.0000382800000000, 0.0000304700000000 ] - [ 0.0000217200000000, -0.0000382800000000, -0.0000304700000000 ] - [ 0.0009706900000000, -0.0004751600000000, 0.0006663000000000 ] - [ 0.0000000000000000, -0.0385617400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001316400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000746700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001661200000000, 0.0000000000000000 ] - [ 0.0022608200000000, -0.0013356800000000, 0.0020256700000000 ] - [ 0.0000957300000000, 0.0002358200000000, -0.0002008000000000 ] - [ -0.0000063500000000, -0.0002498900000000, 0.0001845600000000 ] - [ 0.0000936300000000, 0.0003888200000000, 0.0001759300000000 ] - [ -0.0000349200000000, 0.0003749600000000, 0.0001901900000000 ] - [ 0.0000111600000000, -0.0001634900000000, 0.0001339800000000 ] - [ -0.0010462400000000, 0.0024783100000000, -0.0045150100000000 ] - [ 0.0010462400000000, 0.0024783100000000, 0.0045150100000000 ] - [ -0.0004334100000000, -0.0000032200000000, 0.0000727300000000 ] - [ 0.0004334100000000, -0.0000032200000000, -0.0000727300000000 ] - [ 0.0001042500000000, 0.0001969800000000, -0.0003071300000000 ] - [ 0.0003440300000000, -0.0013262600000000, 0.0005926000000000 ] - [ -0.0000372200000000, 0.0003435300000000, 0.0001189200000000 ] - [ 0.0000116500000000, 0.0000207000000000, 0.0003261600000000 ] - [ 0.0041805600000000, 0.0056665700000000, 0.0017648100000000 ] - [ 0.0001593300000000, -0.0007632500000000, 0.0000086000000000 ] - [ -0.0041805600000000, 0.0056665700000000, -0.0017648100000000 ] - [ -0.0001593300000000, -0.0007632500000000, -0.0000086000000000 ] - [ 0.0001213400000000, -0.0007969200000000, 0.0000045500000000 ] - [ -0.0001286200000000, 0.0007160100000000, -0.0000184300000000 ] - [ -0.0001213400000000, -0.0007969200000000, -0.0000045500000000 ] - [ 0.0001286200000000, 0.0007160100000000, 0.0000184300000000 ] - [ -0.0000587700000000, -0.0004613900000000, -0.0001568300000000 ] - [ 0.0005904900000000, 0.0011304000000000, -0.0006959200000000 ] - [ 0.0000000000000000, 0.0000839300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000951500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000604900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001037500000000, 0.0000000000000000 ] - [ 0.0000063500000000, -0.0002498900000000, -0.0001845600000000 ] - [ -0.0000936300000000, 0.0003888200000000, -0.0001759300000000 ] - [ -0.0022608200000000, -0.0013356800000000, -0.0020256700000000 ] - [ -0.0000957300000000, 0.0002358200000000, 0.0002008000000000 ] - [ -0.0005904900000000, 0.0011304000000000, 0.0006959200000000 ] - [ 0.0000587700000000, -0.0004613900000000, 0.0001568300000000 ] - [ 0.0004083400000000, 0.0000092900000000, 0.0000027900000000 ] - [ -0.0004083400000000, 0.0000092900000000, -0.0000027900000000 ] - [ -0.0004221700000000, 0.0000361300000000, 0.0000176200000000 ] - [ 0.0004221700000000, 0.0000361300000000, -0.0000176200000000 ] - [ 0.0000372200000000, 0.0003435300000000, -0.0001189200000000 ] - [ -0.0000116500000000, 0.0000207000000000, -0.0003261600000000 ] - [ -0.0001042500000000, 0.0001969800000000, 0.0003071300000000 ] - [ -0.0003440300000000, -0.0013262600000000, -0.0005926000000000 ] - [ -0.0000144300000000, 0.0007492700000000, 0.0001029800000000 ] - [ 0.0000870700000000, -0.0007146200000000, 0.0000897400000000 ] - [ 0.0000144300000000, 0.0007492700000000, -0.0001029800000000 ] - [ -0.0000870700000000, -0.0007146200000000, -0.0000897400000000 ] - [ 0.0001148800000000, -0.0006553800000000, -0.0001368800000000 ] - [ -0.0009708500000000, 0.0020137500000000, 0.0005809000000000 ] - [ -0.0001148800000000, -0.0006553800000000, 0.0001368800000000 ] - [ 0.0009708500000000, 0.0020137500000000, -0.0005809000000000 ] - [ -0.0000111600000000, -0.0001634900000000, -0.0001339800000000 ] - [ 0.0000349200000000, 0.0003749600000000, -0.0001901900000000 ] - [ 0.0007654000000000, -0.0004004400000000, 0.0003119500000000 ] - [ 0.0000449100000000, -0.0001112600000000, -0.0007362900000000 ] - [ -0.0008291100000000, 0.0000172900000000, 0.0008514600000000 ] - [ -0.0011499500000000, 0.0014357000000000, 0.0004503600000000 ] - [ -0.0001542700000000, -0.0011768300000000, -0.0002217800000000 ] - [ 0.0000853700000000, 0.0012113200000000, 0.0012024000000000 ] - [ 0.0001542700000000, -0.0011768300000000, 0.0002217800000000 ] - [ -0.0000853700000000, 0.0012113200000000, -0.0012024000000000 ] - [ -0.0044055100000000, 0.0133205000000000, -0.0037370300000000 ] - [ -0.0006009000000000, -0.0012879100000000, 0.0000003400000000 ] - [ 0.0044055100000000, 0.0133205000000000, 0.0037370300000000 ] - [ 0.0006009000000000, -0.0012879100000000, -0.0000003400000000 ] - [ 0.0008291100000000, 0.0000172900000000, -0.0008514600000000 ] - [ 0.0011499500000000, 0.0014357000000000, -0.0004503600000000 ] - [ -0.0007654000000000, -0.0004004400000000, -0.0003119500000000 ] - [ -0.0000449100000000, -0.0001112600000000, 0.0007362900000000 ] - [ 0.0001926900000000, -0.0013258900000000, -0.0001661700000000 ] - [ -0.0001893100000000, 0.0002307700000000, 0.0004385400000000 ] - [ -0.0001926900000000, -0.0013258900000000, 0.0001661700000000 ] - [ 0.0001893100000000, 0.0002307700000000, -0.0004385400000000 ] - [ -0.0001618800000000, 0.0008007000000000, -0.0000059600000000 ] - [ 0.0000960700000000, -0.0007715300000000, -0.0000763400000000 ] - [ 0.0001618800000000, 0.0008007000000000, 0.0000059600000000 ] - [ -0.0000960700000000, -0.0007715300000000, 0.0000763400000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009579500000000, 0.0004758400000000, 0.0006358100000000 ] - [ 0.0000166900000000, 0.0000283300000000, -0.0000214700000000 ] - [ -0.0000166900000000, 0.0000283300000000, 0.0000214700000000 ] - [ -0.0009579500000000, 0.0004758400000000, -0.0006358100000000 ] - [ 0.0000000000000000, 0.0388045900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002122000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000033700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002350300000000, 0.0000000000000000 ] - [ -0.0021737800000000, 0.0006510400000000, -0.0023749800000000 ] - [ -0.0001817000000000, 0.0004555000000000, -0.0001576600000000 ] - [ -0.0000673600000000, -0.0004235100000000, 0.0001800600000000 ] - [ -0.0000137600000000, 0.0002992400000000, 0.0001854100000000 ] - [ -0.0000490400000000, 0.0003156300000000, 0.0001708000000000 ] - [ 0.0000626800000000, -0.0005240800000000, 0.0002389800000000 ] - [ 0.0019061200000000, -0.0024952000000000, 0.0045789700000000 ] - [ -0.0019061200000000, -0.0024952000000000, -0.0045789700000000 ] - [ -0.0004399200000000, 0.0000040600000000, -0.0000814200000000 ] - [ 0.0004399200000000, 0.0000040600000000, 0.0000814200000000 ] - [ -0.0001054600000000, 0.0003539600000000, -0.0000118900000000 ] - [ -0.0003557700000000, 0.0007840100000000, -0.0009172100000000 ] - [ 0.0000361400000000, 0.0002005800000000, 0.0002013700000000 ] - [ -0.0000200500000000, -0.0005622800000000, -0.0000029500000000 ] - [ -0.0045009400000000, -0.0043290800000000, -0.0016854900000000 ] - [ 0.0000443100000000, -0.0007139800000000, 0.0000963900000000 ] - [ 0.0045009400000000, -0.0043290800000000, 0.0016854900000000 ] - [ -0.0000443100000000, -0.0007139800000000, -0.0000963900000000 ] - [ 0.0000861500000000, -0.0006787900000000, -0.0001063700000000 ] - [ -0.0000905200000000, 0.0007629800000000, -0.0000673500000000 ] - [ -0.0000861500000000, -0.0006787900000000, 0.0001063700000000 ] - [ 0.0000905200000000, 0.0007629800000000, 0.0000673500000000 ] - [ -0.0000140500000000, -0.0002289400000000, -0.0002179000000000 ] - [ -0.0004951900000000, -0.0004295600000000, 0.0003324300000000 ] - [ 0.0000000000000000, 0.0000008400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000205900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000123600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000323900000000, 0.0000000000000000 ] - [ 0.0000673600000000, -0.0004235100000000, -0.0001800600000000 ] - [ 0.0000137600000000, 0.0002992400000000, -0.0001854100000000 ] - [ 0.0021737800000000, 0.0006510400000000, 0.0023749800000000 ] - [ 0.0001817000000000, 0.0004555000000000, 0.0001576600000000 ] - [ 0.0004951900000000, -0.0004295600000000, -0.0003324300000000 ] - [ 0.0000140500000000, -0.0002289400000000, 0.0002179000000000 ] - [ 0.0004483800000000, -0.0000103400000000, 0.0000016700000000 ] - [ -0.0004483800000000, -0.0000103400000000, -0.0000016700000000 ] - [ -0.0004525800000000, -0.0000318000000000, -0.0000204700000000 ] - [ 0.0004525800000000, -0.0000318000000000, 0.0000204700000000 ] - [ -0.0000361400000000, 0.0002005800000000, -0.0002013700000000 ] - [ 0.0000200500000000, -0.0005622800000000, 0.0000029500000000 ] - [ 0.0001054600000000, 0.0003539600000000, 0.0000118900000000 ] - [ 0.0003557700000000, 0.0007840100000000, 0.0009172100000000 ] - [ -0.0002075800000000, 0.0007137700000000, -0.0000100600000000 ] - [ 0.0001230200000000, -0.0007583700000000, 0.0000127800000000 ] - [ 0.0002075800000000, 0.0007137700000000, 0.0000100600000000 ] - [ -0.0001230200000000, -0.0007583700000000, -0.0000127800000000 ] - [ 0.0000960200000000, -0.0008182200000000, 0.0000381700000000 ] - [ 0.0007186600000000, -0.0004925000000000, -0.0006505600000000 ] - [ -0.0000960200000000, -0.0008182200000000, -0.0000381700000000 ] - [ -0.0007186600000000, -0.0004925000000000, 0.0006505600000000 ] - [ -0.0000626800000000, -0.0005240800000000, -0.0002389800000000 ] - [ 0.0000490400000000, 0.0003156300000000, -0.0001708000000000 ] - [ -0.0007623800000000, 0.0002466600000000, -0.0018165200000000 ] - [ -0.0000390600000000, 0.0002482800000000, -0.0007715200000000 ] - [ 0.0008289000000000, -0.0001576600000000, 0.0006571300000000 ] - [ 0.0011543200000000, -0.0013007100000000, 0.0010591600000000 ] - [ 0.0004507400000000, -0.0005836000000000, 0.0004652700000000 ] - [ -0.0003894300000000, 0.0005455900000000, -0.0009600400000000 ] - [ -0.0004507400000000, -0.0005836000000000, -0.0004652700000000 ] - [ 0.0003894300000000, 0.0005455900000000, 0.0009600400000000 ] - [ 0.0042533400000000, -0.0115476200000000, 0.0036224800000000 ] - [ 0.0008904000000000, -0.0004757200000000, -0.0002439100000000 ] - [ -0.0042533400000000, -0.0115476200000000, -0.0036224800000000 ] - [ -0.0008904000000000, -0.0004757200000000, 0.0002439100000000 ] - [ -0.0008289000000000, -0.0001576600000000, -0.0006571300000000 ] - [ -0.0011543200000000, -0.0013007100000000, -0.0010591600000000 ] - [ 0.0007623800000000, 0.0002466600000000, 0.0018165200000000 ] - [ 0.0000390600000000, 0.0002482800000000, 0.0007715200000000 ] - [ 0.0001001300000000, -0.0004344200000000, 0.0004096600000000 ] - [ -0.0001104400000000, 0.0015306100000000, -0.0001878100000000 ] - [ -0.0001001300000000, -0.0004344200000000, -0.0004096600000000 ] - [ 0.0001104400000000, 0.0015306100000000, 0.0001878100000000 ] - [ -0.0001312400000000, 0.0009589400000000, -0.0002201300000000 ] - [ 0.0001984500000000, -0.0009790000000000, -0.0001607100000000 ] - [ 0.0001312400000000, 0.0009589400000000, 0.0002201300000000 ] - [ -0.0001984500000000, -0.0009790000000000, 0.0001607100000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0015948300000000, -0.0007627300000000, 0.0007894600000000 ] - [ 0.0000003000000000, 0.0000051700000000, 0.0000262300000000 ] - [ 0.0000083300000000, -0.0000112500000000, 0.0000263700000000 ] - [ 0.0015953600000000, 0.0007402600000000, 0.0008089500000000 ] - [ -0.0207116600000000, 0.0002371500000000, -0.0414276800000000 ] - [ -0.0010181700000000, -0.0000357700000000, 0.0012056300000000 ] - [ 0.0012839300000000, -0.0000383800000000, 0.0009433900000000 ] - [ 0.0010926400000000, 0.0000379500000000, -0.0009883900000000 ] - [ 0.0042226300000000, 0.0006128800000000, 0.0047344700000000 ] - [ -0.0000650000000000, 0.0003971200000000, -0.0002406200000000 ] - [ -0.0000237900000000, -0.0003419800000000, 0.0002136800000000 ] - [ -0.0000904500000000, 0.0000997300000000, 0.0002571700000000 ] - [ 0.0001362800000000, 0.0000709600000000, 0.0002574600000000 ] - [ 0.0000151900000000, -0.0003209500000000, 0.0002133500000000 ] - [ 0.0029040500000000, -0.0050322000000000, 0.0070264200000000 ] - [ 0.0019665300000000, 0.0049040000000000, 0.0068789000000000 ] - [ 0.0000589500000000, 0.0000287500000000, 0.0000073200000000 ] - [ 0.0009358400000000, -0.0000276100000000, 0.0000113900000000 ] - [ -0.0000162600000000, 0.0005637700000000, 0.0002502600000000 ] - [ 0.0005761100000000, 0.0002876200000000, -0.0013557000000000 ] - [ 0.0001174600000000, 0.0000112800000000, 0.0004753500000000 ] - [ -0.0000156700000000, -0.0005063300000000, -0.0001144000000000 ] - [ -0.0003367700000000, 0.0011094700000000, -0.0009138200000000 ] - [ -0.0000580300000000, -0.0006602700000000, 0.0003557100000000 ] - [ -0.0001405800000000, 0.0003858200000000, -0.0010059000000000 ] - [ -0.0002654600000000, -0.0008214500000000, 0.0002738300000000 ] - [ 0.0002856500000000, -0.0007758100000000, 0.0002624400000000 ] - [ 0.0000769400000000, 0.0006187000000000, -0.0003384500000000 ] - [ 0.0000735600000000, -0.0006968000000000, 0.0003524900000000 ] - [ 0.0003023600000000, 0.0008504300000000, -0.0002608900000000 ] - [ 0.0001353100000000, -0.0001358700000000, -0.0002447500000000 ] - [ -0.0007121700000000, -0.0006887400000000, 0.0008099400000000 ] - [ 0.0001866100000000, 0.0000390200000000, 0.0000438000000000 ] - [ 0.0001986900000000, -0.0000305000000000, -0.0000505800000000 ] - [ -0.0001704400000000, -0.0000343000000000, -0.0000286300000000 ] - [ -0.0002163400000000, 0.0000297100000000, 0.0000667800000000 ] - [ 0.0000507800000000, -0.0003449900000000, -0.0001529000000000 ] - [ -0.0001794200000000, 0.0006127300000000, -0.0001046300000000 ] - [ 0.0040479800000000, -0.0012830100000000, 0.0050017200000000 ] - [ 0.0000192400000000, 0.0003141500000000, 0.0001295700000000 ] - [ -0.0008168300000000, 0.0014121300000000, 0.0012064400000000 ] - [ 0.0002109300000000, -0.0005549900000000, 0.0001244400000000 ] - [ 0.0006436600000000, -0.0000095400000000, 0.0000087900000000 ] - [ -0.0002419900000000, 0.0000018300000000, -0.0000039100000000 ] - [ -0.0006642100000000, 0.0000239100000000, -0.0000345300000000 ] - [ 0.0002337800000000, -0.0000190100000000, -0.0000278700000000 ] - [ 0.0001241900000000, 0.0005383200000000, 0.0001718400000000 ] - [ 0.0000005100000000, -0.0000361100000000, -0.0004238500000000 ] - [ -0.0000205700000000, -0.0000062000000000, 0.0005460000000000 ] - [ 0.0006167500000000, -0.0008175700000000, -0.0010193200000000 ] - [ -0.0001625500000000, 0.0007952300000000, -0.0000607700000000 ] - [ 0.0000936700000000, -0.0007087000000000, 0.0000806200000000 ] - [ 0.0000572500000000, 0.0006701100000000, -0.0001462300000000 ] - [ -0.0001142800000000, -0.0007800800000000, -0.0000052500000000 ] - [ 0.0001046000000000, -0.0008380800000000, 0.0000781600000000 ] - [ -0.0000506100000000, 0.0005730000000000, -0.0001975900000000 ] - [ -0.0001037000000000, -0.0006405900000000, 0.0001662000000000 ] - [ 0.0001603700000000, 0.0009049200000000, -0.0001190000000000 ] - [ -0.0000547700000000, -0.0003845600000000, -0.0001648800000000 ] - [ 0.0002271300000000, 0.0006293100000000, -0.0000993800000000 ] - [ 0.0007346900000000, 0.0007064800000000, 0.0002970000000000 ] - [ -0.0000038100000000, 0.0002753200000000, -0.0010255100000000 ] - [ 0.0002428900000000, -0.0003480700000000, 0.0014684800000000 ] - [ -0.0002426900000000, 0.0000459500000000, -0.0000867900000000 ] - [ -0.0002232900000000, -0.0008445700000000, -0.0004794400000000 ] - [ -0.0008892700000000, 0.0020280000000000, 0.0016149700000000 ] - [ -0.0005100300000000, -0.0009021800000000, -0.0006899100000000 ] - [ -0.0006028800000000, -0.0003026600000000, 0.0014290200000000 ] - [ 0.0013879700000000, -0.0001043400000000, 0.0073797100000000 ] - [ 0.0000871900000000, -0.0010378800000000, -0.0010047200000000 ] - [ 0.0013377200000000, 0.0017231500000000, 0.0073126900000000 ] - [ -0.0002034300000000, -0.0007283400000000, -0.0007659300000000 ] - [ 0.0002293200000000, 0.0002324400000000, -0.0000156200000000 ] - [ -0.0002476300000000, 0.0000662400000000, -0.0015654500000000 ] - [ 0.0007084500000000, -0.0008255000000000, 0.0017636900000000 ] - [ -0.0000092600000000, -0.0001637100000000, 0.0004578800000000 ] - [ 0.0004845400000000, -0.0012981600000000, -0.0003199500000000 ] - [ 0.0002152000000000, 0.0007619000000000, 0.0003501300000000 ] - [ 0.0002063900000000, -0.0004518100000000, -0.0005484200000000 ] - [ 0.0005032500000000, 0.0010063800000000, 0.0001198200000000 ] - [ -0.0004339500000000, 0.0009007700000000, 0.0000528100000000 ] - [ -0.0002152000000000, -0.0009104800000000, -0.0002531000000000 ] - [ -0.0001600700000000, 0.0008479700000000, 0.0002606800000000 ] - [ -0.0005047200000000, -0.0008379400000000, -0.0000267000000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002582500000000, -0.0017193300000000, 0.0007000200000000 ] - [ 0.0000344600000000, 0.0000362300000000, -0.0000371300000000 ] - [ -0.0000407700000000, -0.0000120000000000, 0.0000117800000000 ] - [ 0.0000076900000000, 0.0000007400000000, -0.0000082600000000 ] - [ 0.0028453300000000, 0.0022398800000000, 0.0041093100000000 ] - [ -0.0002152700000000, -0.0000906000000000, 0.0001378500000000 ] - [ 0.0002732300000000, -0.0000313100000000, 0.0001817900000000 ] - [ 0.0002373700000000, 0.0000583000000000, -0.0001705700000000 ] - [ -0.0633248300000000, 0.0324966500000000, -0.0192727800000000 ] - [ -0.0001666700000000, 0.0005076500000000, -0.0001705800000000 ] - [ -0.0000668300000000, -0.0004057300000000, 0.0001846600000000 ] - [ -0.0003083400000000, 0.0004456700000000, 0.0001716100000000 ] - [ 0.0001892100000000, -0.0000944400000000, 0.0001565000000000 ] - [ 0.0000898700000000, -0.0005637900000000, 0.0002226300000000 ] - [ 0.0014245200000000, 0.0060005200000000, -0.0003202700000000 ] - [ -0.0003895200000000, 0.0000682100000000, 0.0001274200000000 ] - [ -0.0004413300000000, -0.0002553900000000, -0.0001388400000000 ] - [ 0.0006687100000000, -0.0000010000000000, 0.0000271600000000 ] - [ 0.0006958300000000, 0.0013111100000000, 0.0013945500000000 ] - [ 0.0015548600000000, -0.0015327000000000, -0.0021855000000000 ] - [ -0.0001726200000000, 0.0002343200000000, 0.0001997300000000 ] - [ -0.0000432900000000, -0.0004215100000000, 0.0000317000000000 ] - [ -0.0000438500000000, 0.0007601700000000, 0.0000870800000000 ] - [ -0.0013630200000000, -0.0001198000000000, 0.0003253500000000 ] - [ -0.0004645700000000, 0.0008545600000000, -0.0017623300000000 ] - [ -0.0001113300000000, -0.0007341300000000, -0.0000341600000000 ] - [ 0.0002264600000000, -0.0007573900000000, 0.0000893300000000 ] - [ -0.0000910200000000, 0.0006010000000000, -0.0001154500000000 ] - [ 0.0034493200000000, -0.0008977800000000, 0.0032705900000000 ] - [ 0.0001597500000000, 0.0007317400000000, 0.0000185300000000 ] - [ 0.0105851800000000, -0.0020390500000000, -0.0011780100000000 ] - [ 0.0000431900000000, 0.0003590200000000, -0.0001771300000000 ] - [ 0.0000446500000000, 0.0000059400000000, 0.0000089800000000 ] - [ 0.0000563900000000, 0.0000966900000000, 0.0000196900000000 ] - [ 0.0003978000000000, -0.0005816500000000, -0.0007599400000000 ] - [ -0.0000170600000000, 0.0000093600000000, 0.0000133700000000 ] - [ 0.0000820600000000, -0.0004077400000000, -0.0001734100000000 ] - [ -0.0000357300000000, 0.0003382700000000, -0.0001661500000000 ] - [ 0.0000168600000000, -0.0002995100000000, 0.0002107800000000 ] - [ 0.0002865300000000, 0.0004989300000000, 0.0001171300000000 ] - [ 0.0031335900000000, -0.0004900400000000, 0.0001296200000000 ] - [ 0.0000754300000000, -0.0003476100000000, 0.0001700400000000 ] - [ 0.0005315800000000, -0.0000093300000000, -0.0000066800000000 ] - [ -0.0004118100000000, 0.0000174500000000, 0.0000135700000000 ] - [ 0.0000261500000000, -0.0002786800000000, -0.0000037000000000 ] - [ 0.0003549300000000, -0.0000244200000000, 0.0000228600000000 ] - [ 0.0000352500000000, 0.0002434300000000, -0.0001816700000000 ] - [ 0.0000274400000000, -0.0003140900000000, -0.0001297000000000 ] - [ 0.0000605200000000, 0.0002835700000000, 0.0001117700000000 ] - [ 0.0000255500000000, -0.0002595300000000, 0.0001909300000000 ] - [ -0.0001514200000000, 0.0007241700000000, 0.0000594000000000 ] - [ 0.0001399400000000, -0.0007307400000000, 0.0000209300000000 ] - [ 0.0002235000000000, 0.0007514300000000, 0.0000206000000000 ] - [ -0.0001366100000000, -0.0007575300000000, -0.0000189600000000 ] - [ 0.0000752400000000, -0.0007594000000000, -0.0000562400000000 ] - [ -0.0001114700000000, 0.0007255200000000, -0.0000616300000000 ] - [ -0.0000517700000000, -0.0007932200000000, 0.0000132700000000 ] - [ -0.0004004800000000, 0.0004110000000000, 0.0005724700000000 ] - [ -0.0000022600000000, -0.0003697100000000, -0.0001964100000000 ] - [ 0.0000801000000000, 0.0003413700000000, -0.0001469800000000 ] - [ -0.0008654100000000, 0.0012356700000000, -0.0002296700000000 ] - [ -0.0000030100000000, 0.0002982000000000, -0.0007694600000000 ] - [ 0.0005507400000000, -0.0004525900000000, 0.0003426100000000 ] - [ 0.0305954300000000, -0.0248928500000000, 0.0173936400000000 ] - [ -0.0004531200000000, -0.0010669700000000, 0.0001346200000000 ] - [ -0.0004485000000000, 0.0009168000000000, 0.0002336000000000 ] - [ -0.0004779100000000, -0.0008019200000000, -0.0002359700000000 ] - [ 0.0021468300000000, 0.0011291400000000, -0.0005763000000000 ] - [ 0.0088231500000000, -0.0103692900000000, -0.0010441100000000 ] - [ 0.0002504900000000, -0.0009440500000000, -0.0001285700000000 ] - [ -0.0007705000000000, 0.0006068000000000, -0.0003255700000000 ] - [ 0.0018482900000000, -0.0017790500000000, -0.0001486300000000 ] - [ -0.0004681000000000, 0.0000221000000000, -0.0009439200000000 ] - [ -0.0001501000000000, 0.0000075200000000, -0.0008298300000000 ] - [ -0.0000394100000000, -0.0000631800000000, 0.0007541100000000 ] - [ -0.0000724000000000, 0.0001121900000000, 0.0007922500000000 ] - [ -0.0000953300000000, -0.0005306500000000, 0.0002869700000000 ] - [ -0.0000621000000000, 0.0015045800000000, -0.0001758800000000 ] - [ 0.0001183600000000, -0.0007869300000000, 0.0000424200000000 ] - [ 0.0000314100000000, 0.0009937600000000, -0.0002887900000000 ] - [ -0.0002825200000000, 0.0009260700000000, -0.0001263500000000 ] - [ 0.0001996100000000, -0.0010306500000000, -0.0001484700000000 ] - [ 0.0000943400000000, 0.0009505400000000, 0.0001690400000000 ] - [ -0.0003251800000000, -0.0010389900000000, 0.0001517500000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002627600000000, 0.0017239200000000, -0.0006855400000000 ] - [ -0.0000402000000000, -0.0000304500000000, 0.0000224400000000 ] - [ 0.0000434300000000, 0.0000048400000000, -0.0000037500000000 ] - [ -0.0000071900000000, -0.0000010100000000, 0.0000276500000000 ] - [ -0.0028681400000000, -0.0021951400000000, -0.0041600900000000 ] - [ 0.0002129800000000, 0.0000138400000000, -0.0001370800000000 ] - [ -0.0002744600000000, -0.0000488700000000, -0.0001833600000000 ] - [ -0.0002359900000000, 0.0000156700000000, 0.0001688200000000 ] - [ 0.0625162800000000, -0.0323955900000000, 0.0179930000000000 ] - [ 0.0000941800000000, 0.0001821400000000, -0.0002023200000000 ] - [ -0.0000200400000000, -0.0002872800000000, 0.0001704700000000 ] - [ 0.0003682200000000, 0.0002272200000000, 0.0002025000000000 ] - [ -0.0002497500000000, 0.0007758400000000, 0.0002237300000000 ] - [ -0.0000054000000000, -0.0001309600000000, 0.0001358300000000 ] - [ -0.0005679400000000, -0.0060562700000000, 0.0003159800000000 ] - [ -0.0004919200000000, -0.0000679400000000, -0.0001233300000000 ] - [ -0.0004378800000000, 0.0002578900000000, 0.0001342600000000 ] - [ 0.0002083700000000, 0.0000044800000000, -0.0000177600000000 ] - [ -0.0006973400000000, -0.0007601300000000, -0.0016981800000000 ] - [ -0.0015637400000000, 0.0009821600000000, 0.0018712800000000 ] - [ 0.0001746700000000, 0.0003047000000000, 0.0001258300000000 ] - [ 0.0000400600000000, -0.0001253900000000, 0.0002816800000000 ] - [ -0.0001784800000000, 0.0007172600000000, -0.0000074700000000 ] - [ 0.0015877300000000, -0.0013110800000000, -0.0002676100000000 ] - [ 0.0006564300000000, 0.0006705900000000, 0.0016758500000000 ] - [ -0.0000941400000000, -0.0007422600000000, -0.0000657300000000 ] - [ -0.0000203400000000, -0.0007137200000000, -0.0001900400000000 ] - [ -0.0001069100000000, 0.0008839100000000, 0.0000094800000000 ] - [ -0.0036462300000000, -0.0005698700000000, -0.0032037500000000 ] - [ 0.0000601300000000, 0.0007467800000000, 0.0000607900000000 ] - [ -0.0103857100000000, 0.0013181700000000, 0.0008232300000000 ] - [ 0.0000298600000000, 0.0003360900000000, -0.0001983700000000 ] - [ -0.0000459000000000, 0.0000740300000000, -0.0000119500000000 ] - [ -0.0000592100000000, -0.0001694700000000, -0.0000184600000000 ] - [ -0.0003983300000000, 0.0005178100000000, 0.0007736700000000 ] - [ 0.0000168400000000, 0.0000662600000000, -0.0000153300000000 ] - [ -0.0000041600000000, -0.0002798300000000, -0.0001891500000000 ] - [ -0.0000497600000000, 0.0003570500000000, -0.0001943600000000 ] - [ -0.0000901500000000, -0.0003935700000000, 0.0001640400000000 ] - [ -0.0002129700000000, 0.0001929100000000, 0.0002512700000000 ] - [ -0.0033375000000000, 0.0012118100000000, 0.0002443100000000 ] - [ -0.0000047600000000, -0.0003469000000000, 0.0002068900000000 ] - [ 0.0003364100000000, 0.0000082200000000, 0.0000108400000000 ] - [ -0.0004610300000000, -0.0000177700000000, -0.0000188300000000 ] - [ -0.0009091500000000, 0.0002802200000000, 0.0000097800000000 ] - [ 0.0005266100000000, 0.0000243400000000, -0.0000286700000000 ] - [ -0.0000329700000000, 0.0002969400000000, -0.0001368500000000 ] - [ -0.0000276100000000, -0.0002231300000000, -0.0001935200000000 ] - [ -0.0000585200000000, 0.0002668900000000, 0.0001993900000000 ] - [ -0.0000273100000000, -0.0002934000000000, 0.0001149600000000 ] - [ -0.0000541600000000, 0.0007466600000000, 0.0000391600000000 ] - [ 0.0000736700000000, -0.0007445100000000, 0.0000681300000000 ] - [ -0.0000163100000000, 0.0007165600000000, -0.0001198100000000 ] - [ -0.0000855600000000, -0.0007148900000000, -0.0000642300000000 ] - [ 0.0001463100000000, -0.0007169300000000, -0.0000234800000000 ] - [ -0.0001011100000000, 0.0007478100000000, -0.0000319500000000 ] - [ -0.0001653200000000, -0.0006843400000000, 0.0000722800000000 ] - [ 0.0006062100000000, 0.0010614700000000, -0.0004706300000000 ] - [ -0.0000789100000000, -0.0003236000000000, -0.0001677400000000 ] - [ 0.0000030600000000, 0.0003486400000000, -0.0002098700000000 ] - [ 0.0008754400000000, -0.0013887900000000, -0.0012544300000000 ] - [ 0.0000070900000000, -0.0001557900000000, -0.0007386000000000 ] - [ -0.0005492600000000, 0.0003277200000000, 0.0011515400000000 ] - [ -0.0297819200000000, 0.0241679700000000, -0.0149978700000000 ] - [ 0.0007510000000000, -0.0007097800000000, 0.0001074900000000 ] - [ 0.0001549300000000, 0.0008408800000000, 0.0000042200000000 ] - [ 0.0001857800000000, -0.0009569300000000, 0.0000009900000000 ] - [ -0.0017881100000000, 0.0006161200000000, 0.0003345600000000 ] - [ -0.0092072200000000, 0.0122428800000000, 0.0008670500000000 ] - [ 0.0000377000000000, -0.0008143600000000, -0.0001055000000000 ] - [ 0.0010734000000000, 0.0011540900000000, 0.0005640000000000 ] - [ -0.0021452400000000, 0.0000198300000000, 0.0003807000000000 ] - [ 0.0004740800000000, -0.0001671100000000, -0.0005503500000000 ] - [ 0.0001495400000000, 0.0001299600000000, -0.0006743100000000 ] - [ 0.0000389800000000, -0.0000770900000000, 0.0007502900000000 ] - [ 0.0000733400000000, 0.0000321100000000, 0.0007171600000000 ] - [ 0.0003936500000000, -0.0012360400000000, -0.0000518100000000 ] - [ -0.0002322200000000, 0.0002517600000000, 0.0004143400000000 ] - [ -0.0004251400000000, -0.0009733100000000, -0.0002840900000000 ] - [ 0.0002638900000000, 0.0007630400000000, 0.0000563900000000 ] - [ -0.0000119500000000, 0.0008339200000000, -0.0001099600000000 ] - [ 0.0001016900000000, -0.0007239600000000, -0.0000863100000000 ] - [ 0.0002009100000000, 0.0008080500000000, 0.0000599400000000 ] - [ 0.0000334000000000, -0.0007239900000000, 0.0000861800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0017210400000000, 0.0025803400000000, 0.0001074200000000 ] - [ -0.0000203200000000, -0.0000822700000000, -0.0000263700000000 ] - [ 0.0000683700000000, -0.0000779700000000, 0.0000068000000000 ] - [ 0.0000258100000000, 0.0000053200000000, 0.0000063000000000 ] - [ 0.0009417000000000, -0.0009529900000000, 0.0009680200000000 ] - [ 0.0002846600000000, 0.0000147300000000, -0.0002572200000000 ] - [ -0.0003270600000000, -0.0000011300000000, -0.0002821400000000 ] - [ -0.0002442800000000, -0.0000897200000000, 0.0002056000000000 ] - [ 0.0320922300000000, -0.0921297000000000, -0.0032971400000000 ] - [ 0.0001309800000000, 0.0000838000000000, -0.0001191700000000 ] - [ 0.0000183100000000, -0.0001460600000000, 0.0001624600000000 ] - [ -0.0000802800000000, 0.0005338700000000, 0.0000551700000000 ] - [ -0.0004672500000000, 0.0012449900000000, 0.0002366800000000 ] - [ -0.0001738800000000, 0.0002361600000000, 0.0001435800000000 ] - [ 0.0033563000000000, 0.0061663000000000, -0.0014499700000000 ] - [ -0.0003173200000000, -0.0000214300000000, -0.0000386600000000 ] - [ -0.0004622700000000, -0.0001961900000000, 0.0000932900000000 ] - [ 0.0001741000000000, -0.0000144400000000, -0.0000590600000000 ] - [ 0.0015703900000000, 0.0014544700000000, 0.0022798100000000 ] - [ -0.0011817100000000, -0.0010712100000000, 0.0015348200000000 ] - [ -0.0000002400000000, 0.0006079200000000, -0.0000526800000000 ] - [ 0.0000367200000000, 0.0001608500000000, 0.0005122000000000 ] - [ -0.0000754600000000, 0.0006920500000000, 0.0001400400000000 ] - [ 0.0005991400000000, 0.0014676800000000, -0.0028796400000000 ] - [ 0.0015836400000000, 0.0057845000000000, 0.0048717900000000 ] - [ -0.0000371300000000, -0.0007867800000000, -0.0000569700000000 ] - [ 0.0000299000000000, -0.0007454900000000, -0.0001392300000000 ] - [ -0.0001996000000000, 0.0005537400000000, -0.0000398300000000 ] - [ -0.0029191700000000, -0.0014212100000000, -0.0044416200000000 ] - [ 0.0000957600000000, 0.0007366600000000, 0.0000498900000000 ] - [ 0.0015966300000000, -0.0025266200000000, 0.0003343600000000 ] - [ 0.0000173600000000, 0.0002540000000000, -0.0001475400000000 ] - [ -0.0000303500000000, 0.0001207200000000, -0.0000014400000000 ] - [ 0.0000167000000000, -0.0001345500000000, -0.0000363800000000 ] - [ -0.0006404500000000, 0.0007529900000000, 0.0010595700000000 ] - [ 0.0000420600000000, 0.0002100800000000, -0.0000238000000000 ] - [ -0.0000162700000000, -0.0001945600000000, -0.0001849300000000 ] - [ -0.0000545500000000, 0.0004090500000000, -0.0001915900000000 ] - [ -0.0000721000000000, -0.0004946400000000, 0.0001926700000000 ] - [ -0.0001228700000000, 0.0003848000000000, 0.0002040600000000 ] - [ -0.0008682700000000, 0.0011474900000000, 0.0000509500000000 ] - [ 0.0000277200000000, -0.0004364300000000, 0.0002115100000000 ] - [ 0.0004066100000000, 0.0000125600000000, -0.0000042300000000 ] - [ -0.0001986200000000, 0.0000566600000000, 0.0000757300000000 ] - [ -0.0014432800000000, 0.0007590600000000, -0.0000605500000000 ] - [ 0.0004690100000000, 0.0001118000000000, 0.0000435700000000 ] - [ -0.0000083500000000, 0.0003592600000000, -0.0000649300000000 ] - [ -0.0000196300000000, -0.0000920300000000, -0.0002953100000000 ] - [ -0.0001248100000000, 0.0002209400000000, 0.0002918200000000 ] - [ -0.0000199100000000, -0.0004225300000000, 0.0000150500000000 ] - [ -0.0001499600000000, 0.0007757500000000, 0.0000199300000000 ] - [ 0.0000993100000000, -0.0006983100000000, 0.0000686300000000 ] - [ -0.0000222300000000, 0.0007476500000000, -0.0001744100000000 ] - [ -0.0001034600000000, -0.0006265600000000, -0.0000595800000000 ] - [ 0.0001671700000000, -0.0006138100000000, -0.0000192000000000 ] - [ -0.0000752600000000, 0.0008002500000000, -0.0000881900000000 ] - [ -0.0001834700000000, -0.0005884200000000, 0.0001108000000000 ] - [ 0.0004621000000000, 0.0025316800000000, -0.0025472500000000 ] - [ -0.0000190500000000, -0.0001083000000000, -0.0001700900000000 ] - [ 0.0000534500000000, 0.0004480300000000, -0.0002057600000000 ] - [ 0.0005546600000000, -0.0020377400000000, -0.0009971500000000 ] - [ 0.0000971400000000, -0.0005062000000000, -0.0007327900000000 ] - [ -0.0006662500000000, 0.0006424400000000, 0.0013481100000000 ] - [ -0.0237065200000000, 0.0303465300000000, -0.0100178900000000 ] - [ 0.0015787500000000, -0.0031768300000000, 0.0006527400000000 ] - [ 0.0001435500000000, 0.0009848400000000, 0.0001271100000000 ] - [ 0.0002076700000000, -0.0009754000000000, -0.0000116600000000 ] - [ -0.0009727800000000, 0.0034282100000000, -0.0000304900000000 ] - [ -0.0101628100000000, 0.0455888500000000, 0.0136500600000000 ] - [ -0.0001635000000000, -0.0008251600000000, -0.0000663100000000 ] - [ 0.0002448500000000, 0.0012135600000000, 0.0002220700000000 ] - [ 0.0001169000000000, 0.0014040800000000, -0.0005203100000000 ] - [ 0.0005649900000000, -0.0002472800000000, -0.0001429400000000 ] - [ 0.0001213700000000, 0.0003379000000000, -0.0007285200000000 ] - [ -0.0000785000000000, -0.0003370100000000, 0.0006857200000000 ] - [ -0.0000330400000000, -0.0001405900000000, 0.0007949400000000 ] - [ 0.0010108300000000, -0.0016450400000000, -0.0000894700000000 ] - [ -0.0001679800000000, -0.0002986900000000, 0.0004975700000000 ] - [ -0.0003140500000000, -0.0014203400000000, -0.0009975300000000 ] - [ 0.0003759200000000, 0.0004854000000000, 0.0001920100000000 ] - [ -0.0000820400000000, 0.0007302700000000, -0.0000486400000000 ] - [ -0.0006880600000000, -0.0009783300000000, -0.0004801000000000 ] - [ 0.0002159200000000, 0.0005656000000000, 0.0000459500000000 ] - [ -0.0001632800000000, -0.0008918400000000, 0.0000098800000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017822900000000, -0.0026311900000000, -0.0000977600000000 ] - [ 0.0000272200000000, 0.0000957400000000, 0.0000175600000000 ] - [ -0.0000683500000000, 0.0000861200000000, -0.0000098000000000 ] - [ -0.0000230700000000, -0.0000143800000000, 0.0000007200000000 ] - [ -0.0009110400000000, 0.0010401300000000, -0.0009349400000000 ] - [ -0.0002837300000000, -0.0000853800000000, 0.0002567100000000 ] - [ 0.0003237800000000, -0.0000678100000000, 0.0002801800000000 ] - [ 0.0002428400000000, 0.0001562200000000, -0.0002037400000000 ] - [ -0.0327854000000000, 0.0938883700000000, 0.0037405700000000 ] - [ -0.0002057300000000, 0.0006097700000000, -0.0002516500000000 ] - [ -0.0001053000000000, -0.0005567100000000, 0.0002000300000000 ] - [ 0.0001522000000000, 0.0001620000000000, 0.0003233700000000 ] - [ 0.0003988800000000, -0.0005666300000000, 0.0001363700000000 ] - [ 0.0002583900000000, -0.0009371400000000, 0.0002201300000000 ] - [ -0.0025652100000000, -0.0062888400000000, 0.0014640200000000 ] - [ -0.0005579600000000, 0.0000164200000000, 0.0000378500000000 ] - [ -0.0004159100000000, 0.0002005000000000, -0.0000960800000000 ] - [ 0.0007079400000000, 0.0000113000000000, 0.0000616800000000 ] - [ -0.0015638600000000, -0.0009033000000000, -0.0025748700000000 ] - [ 0.0011677200000000, 0.0005430700000000, -0.0018272800000000 ] - [ -0.0000052600000000, -0.0000575900000000, 0.0003663700000000 ] - [ -0.0000378200000000, -0.0007173800000000, -0.0002074300000000 ] - [ -0.0001497400000000, 0.0007778100000000, -0.0000622300000000 ] - [ -0.0003799300000000, -0.0029247200000000, 0.0029589600000000 ] - [ -0.0013967400000000, -0.0043865100000000, -0.0050166200000000 ] - [ -0.0001684200000000, -0.0006985300000000, -0.0000387000000000 ] - [ 0.0001784300000000, -0.0007388800000000, 0.0000456000000000 ] - [ -0.0000085000000000, 0.0009340300000000, -0.0000534100000000 ] - [ 0.0027004000000000, -0.0000346700000000, 0.0045603000000000 ] - [ 0.0001301900000000, 0.0007362900000000, 0.0000272300000000 ] - [ -0.0017597600000000, 0.0018175800000000, -0.0006969300000000 ] - [ 0.0000557700000000, 0.0004345500000000, -0.0002231900000000 ] - [ 0.0000344700000000, -0.0000489200000000, 0.0000026900000000 ] - [ -0.0000145300000000, 0.0000664800000000, 0.0000340300000000 ] - [ 0.0006342600000000, -0.0008231000000000, -0.0010436700000000 ] - [ -0.0000429900000000, -0.0001412800000000, 0.0000244400000000 ] - [ 0.0001024100000000, -0.0005107200000000, -0.0001804900000000 ] - [ -0.0000355700000000, 0.0002968200000000, -0.0001690200000000 ] - [ 0.0000025300000000, -0.0001939800000000, 0.0001799000000000 ] - [ 0.0001900100000000, 0.0003043100000000, 0.0001718300000000 ] - [ 0.0008048900000000, -0.0004660900000000, 0.0003205100000000 ] - [ 0.0000446200000000, -0.0002565300000000, 0.0001627100000000 ] - [ 0.0004793000000000, -0.0000097600000000, 0.0000041500000000 ] - [ -0.0006816100000000, -0.0000548400000000, -0.0000744400000000 ] - [ 0.0005386700000000, -0.0007266300000000, 0.0000560500000000 ] - [ 0.0004132500000000, -0.0001075900000000, -0.0000405400000000 ] - [ 0.0000104000000000, 0.0001871500000000, -0.0002441800000000 ] - [ 0.0000157000000000, -0.0004509800000000, -0.0000176200000000 ] - [ 0.0001183800000000, 0.0003281900000000, 0.0000247900000000 ] - [ 0.0000184100000000, -0.0001320900000000, 0.0002957700000000 ] - [ -0.0000621800000000, 0.0007076900000000, 0.0000677500000000 ] - [ 0.0001210000000000, -0.0007804000000000, 0.0000111100000000 ] - [ 0.0002297600000000, 0.0007389400000000, 0.0000836100000000 ] - [ -0.0001178500000000, -0.0008490200000000, -0.0000212300000000 ] - [ 0.0000542500000000, -0.0008601200000000, -0.0000628200000000 ] - [ -0.0001328600000000, 0.0006823600000000, -0.0000066200000000 ] - [ -0.0000365700000000, -0.0008786400000000, -0.0000228500000000 ] - [ -0.0002468400000000, -0.0010160000000000, 0.0025819400000000 ] - [ -0.0000674400000000, -0.0005910600000000, -0.0001933000000000 ] - [ 0.0000393200000000, 0.0002563400000000, -0.0001523700000000 ] - [ -0.0005512400000000, 0.0019108300000000, -0.0005116300000000 ] - [ -0.0001004800000000, 0.0006408000000000, -0.0007707100000000 ] - [ 0.0006578600000000, -0.0007624300000000, 0.0001634900000000 ] - [ 0.0243154100000000, -0.0305218400000000, 0.0118331400000000 ] - [ -0.0012880100000000, 0.0014405500000000, -0.0004269400000000 ] - [ -0.0004504800000000, 0.0007710400000000, 0.0001117600000000 ] - [ -0.0005108500000000, -0.0007878200000000, -0.0002247900000000 ] - [ 0.0012952200000000, -0.0016879100000000, -0.0002071300000000 ] - [ 0.0101550700000000, -0.0457503800000000, -0.0150588800000000 ] - [ 0.0004587500000000, -0.0009413700000000, -0.0001717000000000 ] - [ 0.0000437700000000, 0.0005403600000000, 0.0000126000000000 ] - [ -0.0004189100000000, -0.0032553600000000, 0.0007941000000000 ] - [ -0.0005614700000000, 0.0001098200000000, -0.0013615100000000 ] - [ -0.0001220700000000, -0.0002006700000000, -0.0007751900000000 ] - [ 0.0000795200000000, 0.0001933600000000, 0.0008182500000000 ] - [ 0.0000319700000000, 0.0002784600000000, 0.0007135200000000 ] - [ -0.0007094800000000, -0.0001110200000000, 0.0003230400000000 ] - [ -0.0001268900000000, 0.0020443700000000, -0.0002575200000000 ] - [ 0.0000195200000000, -0.0003345500000000, 0.0007566400000000 ] - [ -0.0000688000000000, 0.0012717800000000, -0.0004262500000000 ] - [ -0.0002207500000000, 0.0010306500000000, -0.0001878100000000 ] - [ 0.0009799600000000, -0.0007797800000000, 0.0002366000000000 ] - [ 0.0000804900000000, 0.0011928200000000, 0.0001920400000000 ] - [ -0.0001356600000000, -0.0008625000000000, 0.0002297700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004725400000000, 0.0004674700000000, -0.0003753600000000 ] - [ 0.0000372200000000, -0.0000338000000000, -0.0000337100000000 ] - [ -0.0000281400000000, 0.0000211800000000, -0.0000129700000000 ] - [ 0.0000471800000000, 0.0000035200000000, 0.0000024900000000 ] - [ 0.0041898600000000, 0.0022089900000000, 0.0048237000000000 ] - [ -0.0001089500000000, -0.0000426200000000, 0.0000791600000000 ] - [ 0.0001109000000000, -0.0000275200000000, 0.0000782400000000 ] - [ 0.0000667200000000, 0.0000634000000000, -0.0000632700000000 ] - [ -0.0188797600000000, -0.0033697400000000, -0.0526590500000000 ] - [ -0.0000498200000000, 0.0002701300000000, -0.0000977700000000 ] - [ -0.0000352700000000, -0.0003236500000000, 0.0001981900000000 ] - [ 0.0000487900000000, 0.0001980500000000, 0.0000002100000000 ] - [ -0.0000693200000000, 0.0003899100000000, 0.0002153600000000 ] - [ 0.0000021900000000, -0.0003111700000000, 0.0002719300000000 ] - [ 0.0013693400000000, 0.0002751200000000, -0.0005143800000000 ] - [ -0.0004118100000000, 0.0000916900000000, 0.0001105900000000 ] - [ -0.0005254800000000, 0.0000482600000000, -0.0001194700000000 ] - [ 0.0005433600000000, -0.0000006400000000, 0.0000182100000000 ] - [ 0.0019214700000000, 0.0023238700000000, 0.0029694100000000 ] - [ -0.0045806000000000, 0.0027895900000000, 0.0055756500000000 ] - [ 0.0000622800000000, -0.0000254200000000, 0.0001120500000000 ] - [ -0.0000235200000000, -0.0002157900000000, 0.0001859300000000 ] - [ -0.0000711500000000, 0.0007586100000000, 0.0000971400000000 ] - [ 0.0006237900000000, -0.0074298600000000, 0.0066807800000000 ] - [ -0.0006958000000000, 0.0030931400000000, 0.0015768100000000 ] - [ -0.0001288100000000, -0.0007513100000000, 0.0000219200000000 ] - [ 0.0001382300000000, -0.0007570600000000, 0.0000205700000000 ] - [ -0.0001774700000000, 0.0008421800000000, -0.0003095200000000 ] - [ 0.0012938200000000, -0.0019892800000000, 0.0018670200000000 ] - [ 0.0001286500000000, 0.0007365700000000, 0.0000445400000000 ] - [ 0.0009342700000000, 0.0001771600000000, -0.0010019700000000 ] - [ 0.0000453300000000, 0.0003030000000000, -0.0001919600000000 ] - [ 0.0000529900000000, 0.0000335300000000, 0.0000248000000000 ] - [ 0.0000765900000000, -0.0000191900000000, -0.0000584600000000 ] - [ -0.0008343200000000, 0.0004804300000000, 0.0010205100000000 ] - [ -0.0000378800000000, 0.0000847500000000, 0.0000214500000000 ] - [ 0.0000491000000000, -0.0003444100000000, -0.0001751600000000 ] - [ -0.0000557000000000, 0.0003572100000000, -0.0001660900000000 ] - [ -0.0000127600000000, -0.0003471700000000, 0.0002195200000000 ] - [ 0.0001058100000000, 0.0003566100000000, 0.0001679000000000 ] - [ -0.0000860400000000, 0.0002017800000000, -0.0000019500000000 ] - [ 0.0000536800000000, -0.0003616900000000, 0.0001886300000000 ] - [ 0.0004927200000000, -0.0000009700000000, -0.0000024500000000 ] - [ -0.0002193200000000, 0.0000444900000000, 0.0000571900000000 ] - [ -0.0004539500000000, 0.0000348800000000, -0.0000420800000000 ] - [ 0.0003288900000000, 0.0000497700000000, 0.0000502100000000 ] - [ 0.0000082800000000, 0.0002834000000000, -0.0001398500000000 ] - [ 0.0000082700000000, -0.0002527600000000, -0.0001822300000000 ] - [ 0.0000193900000000, 0.0002632700000000, 0.0001667700000000 ] - [ 0.0000018500000000, -0.0002881100000000, 0.0001734400000000 ] - [ -0.0000984700000000, 0.0007144900000000, 0.0000697200000000 ] - [ 0.0001241500000000, -0.0007397300000000, 0.0000374100000000 ] - [ 0.0001303300000000, 0.0007338600000000, -0.0000350900000000 ] - [ -0.0001279400000000, -0.0007181400000000, -0.0000107800000000 ] - [ 0.0000997400000000, -0.0007322000000000, -0.0000205600000000 ] - [ -0.0001146000000000, 0.0007197200000000, -0.0000567500000000 ] - [ -0.0001182200000000, -0.0007536500000000, 0.0000271700000000 ] - [ 0.0001269300000000, -0.0009005000000000, 0.0020266200000000 ] - [ -0.0000256200000000, -0.0003329000000000, -0.0001688500000000 ] - [ 0.0000726400000000, 0.0003700000000000, -0.0001647900000000 ] - [ -0.0002331500000000, 0.0006382200000000, -0.0008826100000000 ] - [ 0.0000640600000000, 0.0000814700000000, -0.0008959100000000 ] - [ 0.0000092200000000, 0.0004776500000000, 0.0003293100000000 ] - [ 0.0160879700000000, -0.0111426200000000, 0.0159521400000000 ] - [ 0.0010886900000000, -0.0022418800000000, -0.0000867300000000 ] - [ -0.0002411400000000, 0.0009054200000000, 0.0001466000000000 ] - [ -0.0002919100000000, -0.0008862600000000, -0.0001796900000000 ] - [ -0.0004123000000000, 0.0004235700000000, 0.0007249000000000 ] - [ -0.0000179300000000, 0.0141904100000000, 0.0118948200000000 ] - [ 0.0002802500000000, -0.0008799700000000, -0.0002142200000000 ] - [ -0.0007418800000000, 0.0006389600000000, -0.0003354100000000 ] - [ -0.0008230900000000, -0.0006907500000000, 0.0012516900000000 ] - [ -0.0001694200000000, 0.0000611600000000, -0.0008139000000000 ] - [ 0.0000021400000000, 0.0000799000000000, -0.0008536100000000 ] - [ -0.0000152900000000, -0.0001467700000000, 0.0007491500000000 ] - [ -0.0000031800000000, 0.0000596300000000, 0.0007651800000000 ] - [ 0.0001709600000000, -0.0007022700000000, 0.0002964400000000 ] - [ -0.0001274500000000, 0.0008498100000000, 0.0002365100000000 ] - [ 0.0003055000000000, -0.0010799800000000, -0.0003624100000000 ] - [ 0.0001665300000000, 0.0008529000000000, -0.0001126700000000 ] - [ -0.0002247000000000, 0.0008631500000000, -0.0001292500000000 ] - [ -0.0004978700000000, -0.0010049000000000, -0.0003319100000000 ] - [ 0.0000834400000000, 0.0008556600000000, 0.0000985900000000 ] - [ -0.0002760200000000, -0.0009232800000000, 0.0001562600000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004812100000000, -0.0004456600000000, 0.0003688200000000 ] - [ -0.0000381000000000, 0.0000375300000000, 0.0000369700000000 ] - [ 0.0000259200000000, -0.0000242600000000, 0.0000047100000000 ] - [ -0.0000468300000000, 0.0000013700000000, -0.0000037200000000 ] - [ -0.0042722400000000, -0.0021887700000000, -0.0049130700000000 ] - [ 0.0001020100000000, -0.0000322700000000, -0.0000741300000000 ] - [ -0.0001131700000000, -0.0000446600000000, -0.0000787400000000 ] - [ -0.0000605700000000, 0.0000094900000000, 0.0000616300000000 ] - [ 0.0183779600000000, 0.0036504400000000, 0.0522915300000000 ] - [ -0.0000250200000000, 0.0004195600000000, -0.0002723900000000 ] - [ -0.0000505300000000, -0.0003662700000000, 0.0001602800000000 ] - [ 0.0000242000000000, 0.0004812800000000, 0.0003677100000000 ] - [ -0.0000037100000000, 0.0003033000000000, 0.0001606800000000 ] - [ 0.0000830700000000, -0.0003866900000000, 0.0000919800000000 ] - [ -0.0004993400000000, -0.0002310900000000, 0.0005053900000000 ] - [ -0.0004657100000000, -0.0000910800000000, -0.0001094600000000 ] - [ -0.0003430200000000, -0.0000465900000000, 0.0001220700000000 ] - [ 0.0003251200000000, 0.0000024500000000, -0.0000131600000000 ] - [ -0.0018784700000000, -0.0017311500000000, -0.0032260000000000 ] - [ 0.0046808200000000, -0.0034089600000000, -0.0060282800000000 ] - [ -0.0000545000000000, 0.0005653200000000, 0.0002154900000000 ] - [ 0.0000177800000000, -0.0003357000000000, 0.0001303600000000 ] - [ -0.0001489100000000, 0.0007213500000000, -0.0000101900000000 ] - [ -0.0003912200000000, 0.0058192600000000, -0.0064270000000000 ] - [ 0.0009211800000000, -0.0015783300000000, -0.0016536400000000 ] - [ -0.0000827100000000, -0.0007286100000000, -0.0001182400000000 ] - [ 0.0000719300000000, -0.0007174200000000, -0.0001206600000000 ] - [ -0.0000298400000000, 0.0006394300000000, 0.0002148000000000 ] - [ -0.0015424700000000, 0.0005047800000000, -0.0017957000000000 ] - [ 0.0000892800000000, 0.0007426000000000, 0.0000448000000000 ] - [ -0.0010580800000000, -0.0008539600000000, 0.0006422000000000 ] - [ 0.0000300300000000, 0.0003925400000000, -0.0001824400000000 ] - [ -0.0000508400000000, 0.0000427000000000, -0.0000255200000000 ] - [ -0.0000718000000000, -0.0000504400000000, 0.0000541700000000 ] - [ 0.0008188000000000, -0.0005378100000000, -0.0009882900000000 ] - [ 0.0000385500000000, -0.0000130900000000, -0.0000214500000000 ] - [ 0.0000320600000000, -0.0003433800000000, -0.0001864200000000 ] - [ -0.0000265300000000, 0.0003363900000000, -0.0001991100000000 ] - [ -0.0000629800000000, -0.0003436300000000, 0.0001527400000000 ] - [ -0.0000281300000000, 0.0003374500000000, 0.0002043800000000 ] - [ 0.0000176400000000, 0.0004807700000000, 0.0003686300000000 ] - [ 0.0000211900000000, -0.0003276000000000, 0.0001836000000000 ] - [ 0.0003786600000000, -0.0000006300000000, 0.0000092900000000 ] - [ -0.0006412300000000, -0.0000418000000000, -0.0000582200000000 ] - [ -0.0004083700000000, -0.0000343500000000, 0.0000416100000000 ] - [ 0.0005482300000000, -0.0000465300000000, -0.0000508400000000 ] - [ -0.0000055800000000, 0.0002612400000000, -0.0001825300000000 ] - [ -0.0000066600000000, -0.0002926900000000, -0.0001391500000000 ] - [ -0.0000236300000000, 0.0002902200000000, 0.0001509400000000 ] - [ -0.0000003200000000, -0.0002627400000000, 0.0001446000000000 ] - [ -0.0001112300000000, 0.0007607900000000, 0.0000299000000000 ] - [ 0.0000929900000000, -0.0007409800000000, 0.0000508700000000 ] - [ 0.0000849900000000, 0.0007404700000000, -0.0000586300000000 ] - [ -0.0000928600000000, -0.0007537800000000, -0.0000787400000000 ] - [ 0.0001217100000000, -0.0007464900000000, -0.0000636400000000 ] - [ -0.0001009600000000, 0.0007588700000000, -0.0000341600000000 ] - [ -0.0000988600000000, -0.0007198100000000, 0.0000655200000000 ] - [ 0.0000804900000000, 0.0024361900000000, -0.0019804400000000 ] - [ -0.0000563900000000, -0.0003601300000000, -0.0001947500000000 ] - [ 0.0000088000000000, 0.0003177400000000, -0.0001970500000000 ] - [ 0.0002519000000000, -0.0007849300000000, -0.0006176000000000 ] - [ -0.0000661000000000, 0.0000611600000000, -0.0006130900000000 ] - [ -0.0000071700000000, -0.0006149500000000, 0.0011640300000000 ] - [ -0.0155103400000000, 0.0109617600000000, -0.0142118800000000 ] - [ -0.0007758500000000, 0.0004454300000000, 0.0003136500000000 ] - [ -0.0000632300000000, 0.0008532700000000, 0.0000919400000000 ] - [ -0.0000076000000000, -0.0008707300000000, -0.0000613200000000 ] - [ 0.0006829400000000, 0.0013128400000000, -0.0009722300000000 ] - [ -0.0003053500000000, -0.0129888100000000, -0.0123343000000000 ] - [ 0.0000144800000000, -0.0008775800000000, -0.0000314200000000 ] - [ 0.0010520800000000, 0.0011273400000000, 0.0005779100000000 ] - [ 0.0005456600000000, -0.0010611300000000, -0.0010037600000000 ] - [ 0.0001664500000000, -0.0001900200000000, -0.0006892500000000 ] - [ -0.0000065100000000, 0.0000480500000000, -0.0006476900000000 ] - [ 0.0000101600000000, 0.0000078100000000, 0.0007532300000000 ] - [ 0.0000030200000000, 0.0000825200000000, 0.0007448500000000 ] - [ 0.0001250700000000, -0.0010596700000000, -0.0000583000000000 ] - [ -0.0001670600000000, 0.0009054200000000, -0.0000055300000000 ] - [ -0.0005989600000000, -0.0006834200000000, 0.0001312500000000 ] - [ 0.0001323900000000, 0.0009031900000000, -0.0001328100000000 ] - [ -0.0000774800000000, 0.0008915400000000, -0.0001125900000000 ] - [ 0.0007866500000000, -0.0007564500000000, 0.0000968400000000 ] - [ 0.0002188000000000, 0.0009024200000000, 0.0001444900000000 ] - [ -0.0000253300000000, -0.0008411800000000, 0.0000836800000000 ]- atom: 15 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0039396200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000614800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000548100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001037400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016073100000000, -0.0014500600000000, 0.0024591600000000 ] - [ -0.0016073100000000, 0.0014500600000000, -0.0024591600000000 ] - [ 0.0005967800000000, -0.0000405400000000, 0.0004936600000000 ] - [ 0.0005967800000000, 0.0000405400000000, -0.0004936600000000 ] - [ 0.0010336900000000, 0.0026064100000000, 0.0007607300000000 ] - [ -0.0000254700000000, 0.0006018300000000, -0.0003876000000000 ] - [ -0.0000254700000000, -0.0006018300000000, 0.0003876000000000 ] - [ 0.0010336900000000, -0.0026064100000000, -0.0007607300000000 ] - [ -0.0000449700000000, 0.0003262400000000, 0.0000823700000000 ] - [ -0.0000360900000000, -0.0003172200000000, 0.0002808800000000 ] - [ -0.1161927000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004906100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004826000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008008500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000272100000000, 0.0003781800000000, -0.0000407700000000 ] - [ 0.0017663700000000, 0.0039587900000000, -0.0053329600000000 ] - [ 0.0017663700000000, -0.0039587900000000, 0.0053329600000000 ] - [ -0.0000272100000000, -0.0003781800000000, 0.0000407700000000 ] - [ 0.0010105700000000, 0.0009298500000000, 0.0018706800000000 ] - [ 0.0010056300000000, 0.0011728000000000, 0.0022750200000000 ] - [ 0.0010056300000000, -0.0011728000000000, -0.0022750200000000 ] - [ 0.0010105700000000, -0.0009298500000000, -0.0018706800000000 ] - [ 0.0002529700000000, -0.0007229800000000, 0.0000726400000000 ] - [ -0.0001064800000000, 0.0006281600000000, -0.0000475000000000 ] - [ -0.0001064800000000, -0.0006281600000000, 0.0000475000000000 ] - [ 0.0002529700000000, 0.0007229800000000, -0.0000726400000000 ] - [ -0.0000449700000000, -0.0003262400000000, -0.0000823700000000 ] - [ -0.0000360900000000, 0.0003172200000000, -0.0002808800000000 ] - [ 0.0003463000000000, 0.0000229800000000, 0.0002029200000000 ] - [ 0.0003463000000000, -0.0000229800000000, -0.0002029200000000 ] - [ -0.0004236200000000, -0.0000333000000000, -0.0002152600000000 ] - [ -0.0004236200000000, 0.0000333000000000, 0.0002152600000000 ] - [ 0.0001386600000000, -0.0003860400000000, -0.0001190800000000 ] - [ 0.0000029200000000, 0.0004699700000000, -0.0002071400000000 ] - [ 0.0000029200000000, -0.0004699700000000, 0.0002071400000000 ] - [ 0.0001386600000000, 0.0003860400000000, 0.0001190800000000 ] - [ 0.0004094400000000, -0.0006281000000000, 0.0001568300000000 ] - [ 0.0002731000000000, -0.0006199400000000, 0.0000704300000000 ] - [ 0.0006725500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002247000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006372100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002037300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000385400000000, 0.0002372300000000, -0.0001808400000000 ] - [ 0.0000469900000000, -0.0001935400000000, -0.0002130900000000 ] - [ 0.0000469900000000, 0.0001935400000000, 0.0002130900000000 ] - [ 0.0000385400000000, -0.0002372300000000, 0.0001808400000000 ] - [ -0.0000993700000000, 0.0008349100000000, 0.0000175400000000 ] - [ 0.0002403600000000, -0.0007414000000000, -0.0001148200000000 ] - [ 0.0002403600000000, 0.0007414000000000, 0.0001148200000000 ] - [ -0.0000993700000000, -0.0008349100000000, -0.0000175400000000 ] - [ 0.0000414200000000, -0.0008026700000000, -0.0001109500000000 ] - [ -0.0001487700000000, 0.0007763100000000, 0.0000693000000000 ] - [ -0.0001487700000000, -0.0007763100000000, -0.0000693000000000 ] - [ 0.0000414200000000, 0.0008026700000000, 0.0001109500000000 ] - [ 0.0004094400000000, 0.0006281000000000, -0.0001568300000000 ] - [ 0.0002731000000000, 0.0006199400000000, -0.0000704300000000 ] - [ 0.0030335000000000, -0.0009864900000000, -0.0012414000000000 ] - [ 0.0004179100000000, 0.0012819800000000, -0.0012534500000000 ] - [ 0.0004179100000000, -0.0012819800000000, 0.0012534500000000 ] - [ 0.0030335000000000, 0.0009864900000000, 0.0012414000000000 ] - [ -0.0019058200000000, -0.0005639400000000, -0.0004317500000000 ] - [ -0.0009165000000000, 0.0010639900000000, 0.0003614300000000 ] - [ -0.0009165000000000, -0.0010639900000000, -0.0003614300000000 ] - [ -0.0019058200000000, 0.0005639400000000, 0.0004317500000000 ] - [ 0.0518835200000000, 0.0125225400000000, -0.0190196400000000 ] - [ -0.0003533500000000, -0.0013186400000000, 0.0008118400000000 ] - [ -0.0003533500000000, 0.0013186400000000, -0.0008118400000000 ] - [ 0.0518835200000000, -0.0125225400000000, 0.0190196400000000 ] - [ -0.0005282800000000, 0.0001996500000000, -0.0011647300000000 ] - [ -0.0005967900000000, 0.0005206700000000, -0.0003498500000000 ] - [ -0.0005967900000000, -0.0005206700000000, 0.0003498500000000 ] - [ -0.0005282800000000, -0.0001996500000000, 0.0011647300000000 ] - [ 0.0005636700000000, -0.0003744000000000, 0.0005594500000000 ] - [ 0.0003744200000000, 0.0007753700000000, -0.0000493400000000 ] - [ 0.0003744200000000, -0.0007753700000000, 0.0000493400000000 ] - [ 0.0005636700000000, 0.0003744000000000, -0.0005594500000000 ] - [ -0.0005978100000000, 0.0009187600000000, -0.0002469200000000 ] - [ -0.0002260100000000, -0.0009276000000000, -0.0000611600000000 ] - [ -0.0002260100000000, 0.0009276000000000, 0.0000611600000000 ] - [ -0.0005978100000000, -0.0009187600000000, 0.0002469200000000 ]- atom: 15 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0038048400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000620200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000611100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001020300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016260300000000, 0.0014878300000000, -0.0024117900000000 ] - [ 0.0016260300000000, -0.0014878300000000, 0.0024117900000000 ] - [ -0.0006054500000000, -0.0000260900000000, -0.0004988500000000 ] - [ -0.0006054500000000, 0.0000260900000000, 0.0004988500000000 ] - [ -0.0009798600000000, -0.0033058900000000, -0.0011204100000000 ] - [ -0.0000583300000000, 0.0000983700000000, 0.0000237900000000 ] - [ -0.0000583300000000, -0.0000983700000000, -0.0000237900000000 ] - [ -0.0009798600000000, 0.0033058900000000, 0.0011204100000000 ] - [ -0.0000448400000000, 0.0003848400000000, 0.0002843400000000 ] - [ 0.0001160700000000, -0.0003815300000000, 0.0000823400000000 ] - [ 0.1137718200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003857900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013682700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000868800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000238800000000, 0.0001653100000000, -0.0002771200000000 ] - [ -0.0017365100000000, -0.0044541000000000, 0.0049583500000000 ] - [ -0.0017365100000000, 0.0044541000000000, -0.0049583500000000 ] - [ 0.0000238800000000, -0.0001653100000000, 0.0002771200000000 ] - [ -0.0012399200000000, 0.0005467700000000, -0.0018173300000000 ] - [ -0.0008163100000000, -0.0026444300000000, -0.0021935200000000 ] - [ -0.0008163100000000, 0.0026444300000000, 0.0021935200000000 ] - [ -0.0012399200000000, -0.0005467700000000, 0.0018173300000000 ] - [ -0.0000412900000000, -0.0007611000000000, -0.0001554100000000 ] - [ -0.0001184500000000, 0.0008547100000000, -0.0000253100000000 ] - [ -0.0001184500000000, -0.0008547100000000, 0.0000253100000000 ] - [ -0.0000412900000000, 0.0007611000000000, 0.0001554100000000 ] - [ -0.0000448400000000, -0.0003848400000000, -0.0002843400000000 ] - [ 0.0001160700000000, 0.0003815300000000, -0.0000823400000000 ] - [ -0.0003477000000000, 0.0000511600000000, -0.0002021900000000 ] - [ -0.0003477000000000, -0.0000511600000000, 0.0002021900000000 ] - [ 0.0004308600000000, -0.0000408600000000, 0.0002214100000000 ] - [ 0.0004308600000000, 0.0000408600000000, -0.0002214100000000 ] - [ -0.0000550100000000, -0.0003183200000000, -0.0002446900000000 ] - [ -0.0000797500000000, 0.0002255700000000, -0.0001627500000000 ] - [ -0.0000797500000000, -0.0002255700000000, 0.0001627500000000 ] - [ -0.0000550100000000, 0.0003183200000000, 0.0002446900000000 ] - [ -0.0005023600000000, 0.0013425800000000, 0.0002042700000000 ] - [ -0.0001964900000000, -0.0000801700000000, 0.0003010800000000 ] - [ 0.0002108500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006546700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002342000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006794900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000405900000000, 0.0003135000000000, -0.0001266300000000 ] - [ -0.0000517000000000, -0.0003553000000000, -0.0000990400000000 ] - [ -0.0000517000000000, 0.0003553000000000, 0.0000990400000000 ] - [ -0.0000405900000000, -0.0003135000000000, 0.0001266300000000 ] - [ -0.0001197700000000, 0.0006389100000000, 0.0000647900000000 ] - [ -0.0000209800000000, -0.0007355100000000, 0.0001933300000000 ] - [ -0.0000209800000000, 0.0007355100000000, -0.0001933300000000 ] - [ -0.0001197700000000, -0.0006389100000000, -0.0000647900000000 ] - [ 0.0001749000000000, -0.0006722400000000, 0.0000293000000000 ] - [ -0.0000711500000000, 0.0006944600000000, -0.0001526200000000 ] - [ -0.0000711500000000, -0.0006944600000000, 0.0001526200000000 ] - [ 0.0001749000000000, 0.0006722400000000, -0.0000293000000000 ] - [ -0.0005023600000000, -0.0013425800000000, -0.0002042700000000 ] - [ -0.0001964900000000, 0.0000801700000000, -0.0003010800000000 ] - [ -0.0029526700000000, 0.0008427000000000, -0.0002686100000000 ] - [ -0.0004124100000000, -0.0011395100000000, -0.0002512500000000 ] - [ -0.0004124100000000, 0.0011395100000000, 0.0002512500000000 ] - [ -0.0029526700000000, -0.0008427000000000, 0.0002686100000000 ] - [ 0.0021955800000000, -0.0011949600000000, 0.0006706900000000 ] - [ 0.0006159300000000, 0.0006885700000000, -0.0001309700000000 ] - [ 0.0006159300000000, -0.0006885700000000, 0.0001309700000000 ] - [ 0.0021955800000000, 0.0011949600000000, -0.0006706900000000 ] - [ -0.0506144700000000, -0.0100710300000000, 0.0176843200000000 ] - [ 0.0006435000000000, -0.0004314600000000, -0.0010590400000000 ] - [ 0.0006435000000000, 0.0004314600000000, 0.0010590400000000 ] - [ -0.0506144700000000, 0.0100710300000000, -0.0176843200000000 ] - [ 0.0005336000000000, -0.0003358400000000, -0.0003322900000000 ] - [ 0.0005994900000000, -0.0004057700000000, -0.0011489600000000 ] - [ 0.0005994900000000, 0.0004057700000000, 0.0011489600000000 ] - [ 0.0005336000000000, 0.0003358400000000, 0.0003322900000000 ] - [ -0.0002715700000000, -0.0013852800000000, -0.0003345600000000 ] - [ -0.0006729800000000, 0.0009803600000000, 0.0002817300000000 ] - [ -0.0006729800000000, -0.0009803600000000, -0.0002817300000000 ] - [ -0.0002715700000000, 0.0013852800000000, 0.0003345600000000 ] - [ 0.0003003500000000, 0.0008385100000000, 0.0000096600000000 ] - [ 0.0005271500000000, -0.0008298800000000, -0.0001718000000000 ] - [ 0.0005271500000000, 0.0008298800000000, 0.0001718000000000 ] - [ 0.0003003500000000, -0.0008385100000000, -0.0000096600000000 ]- atom: 15 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000059400000000, -0.0009498400000000, -0.0001745400000000 ] - [ -0.0000031700000000, 0.0000000500000000, -0.0000196500000000 ] - [ -0.0000138700000000, 0.0000243400000000, -0.0000002500000000 ] - [ -0.0000081800000000, 0.0000332300000000, 0.0000239400000000 ] - [ -0.0002687500000000, 0.0025349600000000, -0.0050013800000000 ] - [ 0.0002613900000000, 0.0024380500000000, -0.0049325500000000 ] - [ -0.0000435400000000, -0.0000373100000000, 0.0000288000000000 ] - [ 0.0000468900000000, 0.0000328500000000, 0.0000263000000000 ] - [ 0.0061370000000000, 0.0059674400000000, 0.0000644600000000 ] - [ -0.0000301700000000, 0.0004186800000000, -0.0002230000000000 ] - [ -0.0000468500000000, -0.0002827400000000, 0.0001443000000000 ] - [ -0.0059120600000000, 0.0064870300000000, 0.0004304700000000 ] - [ -0.0003008500000000, 0.0001620200000000, 0.0002267700000000 ] - [ 0.0000028500000000, -0.0002314000000000, 0.0001421000000000 ] - [ 0.0002055200000000, -0.0417122400000000, 0.0221488000000000 ] - [ -0.0004410200000000, -0.0000245400000000, -0.0000830300000000 ] - [ -0.0004517500000000, 0.0000242600000000, -0.0000619300000000 ] - [ 0.0004534300000000, -0.0000154000000000, -0.0000140000000000 ] - [ 0.0000062600000000, 0.0003608800000000, -0.0000737900000000 ] - [ 0.0010598400000000, 0.0009654000000000, -0.0009187800000000 ] - [ -0.0010594700000000, 0.0015186200000000, -0.0006442500000000 ] - [ -0.0000058800000000, -0.0001848500000000, 0.0002267200000000 ] - [ 0.0001973400000000, 0.0008693500000000, 0.0006526900000000 ] - [ 0.0022728300000000, -0.0006181900000000, 0.0012531300000000 ] - [ -0.0020542000000000, 0.0008533000000000, 0.0011592600000000 ] - [ -0.0004141900000000, -0.0006075200000000, 0.0005708100000000 ] - [ 0.0001167100000000, -0.0007381300000000, -0.0000378300000000 ] - [ -0.0003742800000000, 0.0006651300000000, 0.0000011700000000 ] - [ 0.0001584400000000, -0.0008147100000000, 0.0000707800000000 ] - [ 0.0000926000000000, 0.0007455400000000, 0.0000394600000000 ] - [ 0.0002221000000000, -0.0005542300000000, -0.0001398900000000 ] - [ 0.0000757200000000, 0.0004726900000000, -0.0002271700000000 ] - [ -0.0000059000000000, 0.0000505900000000, -0.0000052900000000 ] - [ 0.0000103600000000, -0.0000197300000000, -0.0000085700000000 ] - [ -0.0000296500000000, -0.0000027700000000, 0.0000243200000000 ] - [ 0.0000351600000000, 0.0000705900000000, 0.0000195200000000 ] - [ 0.0000318600000000, -0.0003416400000000, -0.0001812900000000 ] - [ 0.0000268000000000, 0.0003329100000000, -0.0002706000000000 ] - [ -0.0001034800000000, -0.0003620500000000, 0.0000964500000000 ] - [ 0.0000433400000000, 0.0003702700000000, 0.0001930200000000 ] - [ -0.0003278500000000, 0.0011002100000000, 0.0002197000000000 ] - [ 0.0000323100000000, -0.0003681300000000, 0.0001946900000000 ] - [ 0.0004544900000000, -0.0000090900000000, 0.0000055800000000 ] - [ -0.0004458100000000, 0.0000095700000000, -0.0000026300000000 ] - [ -0.0004367800000000, -0.0000599800000000, -0.0000100900000000 ] - [ 0.0004470600000000, 0.0000213500000000, -0.0000128300000000 ] - [ 0.0000393300000000, 0.0002666500000000, -0.0001686700000000 ] - [ -0.0000097200000000, -0.0002677500000000, -0.0001597200000000 ] - [ -0.0000036500000000, 0.0002784600000000, 0.0001421500000000 ] - [ -0.0000480400000000, -0.0002797100000000, 0.0001307600000000 ] - [ -0.0001103700000000, 0.0008036200000000, -0.0000052200000000 ] - [ 0.0001139500000000, -0.0007353400000000, 0.0000399400000000 ] - [ 0.0000952900000000, 0.0007503100000000, -0.0000343000000000 ] - [ -0.0001000400000000, -0.0006736700000000, -0.0000852900000000 ] - [ 0.0000822100000000, -0.0006191600000000, -0.0001612500000000 ] - [ -0.0000972900000000, 0.0007364200000000, -0.0000159500000000 ] - [ -0.0001149200000000, -0.0007323500000000, 0.0000731600000000 ] - [ 0.0001318000000000, 0.0008612300000000, -0.0000846500000000 ] - [ 0.0002317200000000, 0.0003789300000000, -0.0001458900000000 ] - [ 0.0000427100000000, 0.0003404400000000, -0.0001786500000000 ] - [ 0.0003455400000000, 0.0013537400000000, -0.0000515600000000 ] - [ 0.0000170500000000, -0.0001701000000000, -0.0005252000000000 ] - [ -0.0000147300000000, -0.0003007100000000, 0.0009741700000000 ] - [ -0.0003466900000000, 0.0014821000000000, 0.0014217100000000 ] - [ -0.0005963100000000, -0.0011440400000000, -0.0000248600000000 ] - [ -0.0001640600000000, 0.0009040500000000, 0.0001421600000000 ] - [ -0.0001250000000000, -0.0008546400000000, -0.0000886800000000 ] - [ 0.0008955500000000, 0.0006101200000000, -0.0002485100000000 ] - [ 0.0109816900000000, 0.0101601100000000, -0.0085897200000000 ] - [ -0.0003343000000000, -0.0007333600000000, 0.0002569800000000 ] - [ 0.0006181100000000, 0.0010195000000000, 0.0004790000000000 ] - [ -0.0111401700000000, 0.0084708400000000, -0.0081999000000000 ] - [ -0.0000284400000000, -0.0000284100000000, -0.0008009600000000 ] - [ -0.0000925800000000, 0.0001164400000000, -0.0006510300000000 ] - [ 0.0000925600000000, -0.0000038400000000, 0.0008380500000000 ] - [ 0.0000283900000000, 0.0000986800000000, 0.0006943400000000 ] - [ 0.0001666200000000, -0.0008492400000000, 0.0001403800000000 ] - [ -0.0001642300000000, 0.0006325200000000, 0.0001517500000000 ] - [ -0.0001298100000000, -0.0011255400000000, -0.0000816900000000 ] - [ 0.0001164500000000, 0.0008982100000000, -0.0000788800000000 ] - [ -0.0001381600000000, 0.0008618600000000, -0.0001184600000000 ] - [ 0.0001020400000000, -0.0009782200000000, -0.0001223800000000 ] - [ 0.0001942900000000, 0.0007759800000000, 0.0001022000000000 ] - [ -0.0001553300000000, -0.0008989500000000, 0.0001147700000000 ]- atom: 15 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000075300000000, -0.0002186000000000, -0.0005875200000000 ] - [ -0.0000107800000000, -0.0000356400000000, -0.0000011000000000 ] - [ -0.0000072400000000, 0.0000178300000000, 0.0000008400000000 ] - [ -0.0000016400000000, -0.0000155800000000, 0.0000281200000000 ] - [ 0.0003842000000000, -0.0044545300000000, 0.0068823800000000 ] - [ -0.0004032300000000, -0.0046397400000000, 0.0070339200000000 ] - [ 0.0000678900000000, 0.0000409200000000, 0.0000046000000000 ] - [ -0.0000626500000000, 0.0001109300000000, 0.0000007000000000 ] - [ -0.0002963600000000, -0.0018075900000000, -0.0006951600000000 ] - [ -0.0000637100000000, 0.0002742600000000, -0.0001174000000000 ] - [ -0.0000168500000000, -0.0004164000000000, 0.0002452300000000 ] - [ 0.0003525200000000, -0.0010987300000000, -0.0003366300000000 ] - [ -0.0001825900000000, 0.0004618500000000, 0.0000646600000000 ] - [ 0.0000099500000000, -0.0003969900000000, 0.0002425800000000 ] - [ -0.0002541400000000, 0.0221564900000000, -0.0641239100000000 ] - [ -0.0004451700000000, 0.0000795200000000, -0.0000422000000000 ] - [ -0.0004521400000000, -0.0000677000000000, 0.0001076200000000 ] - [ 0.0004489200000000, 0.0000186400000000, 0.0000185300000000 ] - [ -0.0000020700000000, 0.0003002400000000, -0.0000948800000000 ] - [ -0.0018434800000000, -0.0012764900000000, 0.0017238900000000 ] - [ 0.0018457200000000, -0.0007116500000000, 0.0020208000000000 ] - [ -0.0000106700000000, -0.0002474800000000, 0.0002052400000000 ] - [ 0.0008291900000000, 0.0015026300000000, 0.0015757600000000 ] - [ 0.0056568600000000, 0.0020384600000000, 0.0055383000000000 ] - [ -0.0053273700000000, 0.0034371800000000, 0.0053157800000000 ] - [ -0.0010703000000000, 0.0000488500000000, 0.0015296300000000 ] - [ 0.0001065100000000, -0.0007401500000000, -0.0000468000000000 ] - [ -0.0002876800000000, 0.0007158100000000, -0.0002907600000000 ] - [ 0.0000716900000000, -0.0007652100000000, -0.0002221700000000 ] - [ 0.0001072200000000, 0.0007392300000000, 0.0000346300000000 ] - [ 0.0001000200000000, -0.0002485200000000, -0.0003046800000000 ] - [ 0.0000715900000000, 0.0003201400000000, -0.0001294000000000 ] - [ 0.0000029100000000, 0.0000356400000000, 0.0000050500000000 ] - [ 0.0000046200000000, -0.0000348700000000, -0.0000009100000000 ] - [ -0.0000183300000000, -0.0000205800000000, -0.0000266200000000 ] - [ 0.0000255200000000, 0.0000468800000000, -0.0000324600000000 ] - [ 0.0000352700000000, -0.0003630300000000, -0.0001899700000000 ] - [ -0.0001720300000000, 0.0003969400000000, -0.0000720100000000 ] - [ 0.0000950500000000, -0.0003035500000000, 0.0002956100000000 ] - [ 0.0000429400000000, 0.0003441700000000, 0.0001810700000000 ] - [ -0.0000354500000000, 0.0002775500000000, 0.0001390500000000 ] - [ 0.0000076700000000, -0.0002827400000000, 0.0002050700000000 ] - [ 0.0004522800000000, 0.0000000100000000, -0.0000018300000000 ] - [ -0.0004363100000000, -0.0000022700000000, 0.0000097700000000 ] - [ -0.0004392500000000, -0.0000034300000000, -0.0000023500000000 ] - [ 0.0004549300000000, 0.0000116700000000, 0.0000219600000000 ] - [ -0.0000242800000000, 0.0002916900000000, -0.0001212800000000 ] - [ -0.0000123000000000, -0.0002947200000000, -0.0001440100000000 ] - [ 0.0000066400000000, 0.0002514200000000, 0.0001589400000000 ] - [ 0.0000237900000000, -0.0002547300000000, 0.0001818300000000 ] - [ -0.0001224300000000, 0.0006852500000000, 0.0000797000000000 ] - [ 0.0000961400000000, -0.0007409500000000, 0.0000448500000000 ] - [ 0.0001178300000000, 0.0007397500000000, -0.0000311300000000 ] - [ -0.0000916800000000, -0.0007825100000000, -0.0000093800000000 ] - [ 0.0001246500000000, -0.0007722700000000, 0.0000359100000000 ] - [ -0.0000955000000000, 0.0007289400000000, -0.0000831700000000 ] - [ -0.0001147200000000, -0.0007434000000000, 0.0000048800000000 ] - [ 0.0000900900000000, 0.0007136100000000, 0.0001064900000000 ] - [ -0.0000389100000000, -0.0004103800000000, -0.0002271900000000 ] - [ 0.0000708900000000, 0.0004203000000000, -0.0001656100000000 ] - [ 0.0002052200000000, 0.0006081100000000, 0.0000125900000000 ] - [ 0.0000485200000000, 0.0003151600000000, -0.0009352300000000 ] - [ -0.0000506900000000, 0.0001858900000000, 0.0005575700000000 ] - [ -0.0002127500000000, 0.0006957600000000, 0.0015020400000000 ] - [ 0.0012861400000000, -0.0010383600000000, -0.0000822800000000 ] - [ -0.0001402300000000, 0.0008627800000000, 0.0000356100000000 ] - [ -0.0001584100000000, -0.0008985600000000, -0.0001900600000000 ] - [ -0.0009860400000000, 0.0007114000000000, -0.0003026900000000 ] - [ -0.0167284800000000, -0.0069180500000000, 0.0168365100000000 ] - [ 0.0008304500000000, -0.0012748200000000, -0.0005636400000000 ] - [ -0.0005292700000000, 0.0004895500000000, -0.0003513400000000 ] - [ 0.0171039400000000, -0.0090226600000000, 0.0173458500000000 ] - [ -0.0001138300000000, -0.0000157700000000, -0.0007801400000000 ] - [ -0.0000665000000000, -0.0000738400000000, -0.0005733200000000 ] - [ 0.0000605900000000, -0.0001953900000000, 0.0009049100000000 ] - [ 0.0001093100000000, 0.0001065300000000, 0.0007138000000000 ] - [ 0.0001509400000000, -0.0007614800000000, 0.0002034400000000 ] - [ -0.0001594800000000, 0.0009281900000000, 0.0000451500000000 ] - [ -0.0001320400000000, -0.0008343900000000, -0.0001892500000000 ] - [ 0.0001295700000000, 0.0009855400000000, -0.0000178600000000 ] - [ -0.0001387700000000, 0.0008829400000000, -0.0001147800000000 ] - [ 0.0001142500000000, -0.0008371500000000, -0.0001681100000000 ] - [ 0.0001706500000000, 0.0009153200000000, 0.0000550600000000 ] - [ -0.0001497900000000, -0.0008730600000000, 0.0001132800000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003063900000000, 0.0000073100000000, 0.0000047400000000 ] - [ -0.0002874100000000, -0.0000074700000000, -0.0000235300000000 ] - [ -0.0000955000000000, -0.0000005100000000, -0.0000003300000000 ] - [ -0.0000218100000000, 0.0000018900000000, 0.0000018400000000 ] - [ 0.0000487900000000, 0.0001361000000000, -0.0000201800000000 ] - [ 0.0000356000000000, -0.0000470800000000, 0.0000114100000000 ] - [ 0.0000291000000000, -0.0000207200000000, -0.0000162100000000 ] - [ 0.0000473900000000, -0.0000674000000000, 0.0000229700000000 ] - [ 0.0007329700000000, 0.0012157300000000, 0.0017062900000000 ] - [ 0.0015214800000000, -0.0008381100000000, 0.0044671500000000 ] - [ -0.0002158900000000, -0.0003485000000000, 0.0002444400000000 ] - [ 0.0000051900000000, 0.0003149100000000, 0.0002015500000000 ] - [ -0.0000839000000000, 0.0003851900000000, 0.0001614800000000 ] - [ -0.0001382100000000, -0.0003361400000000, 0.0001250700000000 ] - [ 0.0004011500000000, 0.0000056600000000, 0.0000040000000000 ] - [ -0.0003928400000000, -0.0000062400000000, 0.0000137300000000 ] - [ -0.0004677200000000, -0.0000053100000000, -0.0000006900000000 ] - [ 0.0004754500000000, 0.0000086700000000, -0.0000102300000000 ] - [ -0.0620988300000000, -0.0000898400000000, -0.0007707600000000 ] - [ -0.0000256700000000, -0.0002763100000000, -0.0001583800000000 ] - [ -0.0000216600000000, 0.0002788800000000, 0.0001573300000000 ] - [ -0.0000159100000000, -0.0002701500000000, 0.0001628600000000 ] - [ -0.0000930000000000, 0.0007542100000000, 0.0000388600000000 ] - [ 0.0005466800000000, 0.0008488300000000, 0.0004557600000000 ] - [ 0.0000796000000000, 0.0007653400000000, -0.0000614500000000 ] - [ -0.0000689800000000, -0.0007386700000000, -0.0001016700000000 ] - [ 0.0001440300000000, -0.0007373300000000, 0.0000037400000000 ] - [ -0.0001459500000000, 0.0007100500000000, -0.0000212100000000 ] - [ 0.0003336900000000, -0.0023394500000000, -0.0003597700000000 ] - [ 0.0001285500000000, 0.0007243600000000, 0.0000480900000000 ] - [ 0.0006571200000000, -0.0019116700000000, -0.0020893000000000 ] - [ 0.0015912800000000, 0.0015033800000000, -0.0047888800000000 ] - [ -0.0000384700000000, 0.0000744800000000, 0.0001196700000000 ] - [ 0.0080532000000000, 0.0003204100000000, -0.0006013300000000 ] - [ 0.0078453800000000, -0.0003849600000000, 0.0005956100000000 ] - [ -0.0000450500000000, -0.0000033300000000, -0.0001160300000000 ] - [ 0.0000767100000000, -0.0003554800000000, -0.0001750000000000 ] - [ -0.0000127100000000, 0.0003290900000000, -0.0001883800000000 ] - [ 0.0000258900000000, -0.0002269900000000, 0.0002069300000000 ] - [ 0.0000652700000000, 0.0003641100000000, 0.0001863700000000 ] - [ -0.0000115500000000, 0.0003231900000000, 0.0001841900000000 ] - [ 0.0001041200000000, -0.0004664100000000, 0.0001638400000000 ] - [ 0.0004749100000000, 0.0000403500000000, -0.0000245600000000 ] - [ 0.0013130500000000, 0.0010576400000000, 0.0018327300000000 ] - [ -0.0003884600000000, -0.0000401300000000, 0.0000252900000000 ] - [ 0.0021856000000000, -0.0010625900000000, -0.0018429400000000 ] - [ 0.0000299300000000, 0.0002736700000000, -0.0001616200000000 ] - [ 0.0000150300000000, -0.0002731400000000, -0.0001616600000000 ] - [ 0.0004723100000000, 0.0002755800000000, 0.0001584500000000 ] - [ 0.0000381500000000, -0.0002767500000000, 0.0001576900000000 ] - [ -0.0002945900000000, 0.0008261500000000, 0.0000771200000000 ] - [ 0.0002319100000000, -0.0007219600000000, -0.0000848200000000 ] - [ 0.0001583700000000, 0.0007452300000000, 0.0000008400000000 ] - [ 0.0013253300000000, 0.0036400400000000, 0.0005611000000000 ] - [ 0.0015318500000000, -0.0050727400000000, -0.0006583000000000 ] - [ -0.0000572500000000, 0.0007338400000000, -0.0000951000000000 ] - [ 0.0000115200000000, -0.0007557000000000, 0.0001744100000000 ] - [ -0.0000772400000000, 0.0006488400000000, 0.0000176000000000 ] - [ -0.0000061000000000, -0.0003332600000000, -0.0001880000000000 ] - [ 0.0000719700000000, 0.0003615100000000, -0.0001714400000000 ] - [ -0.0000104300000000, -0.0000644300000000, -0.0007503200000000 ] - [ 0.0004674100000000, 0.0000473300000000, -0.0007444500000000 ] - [ 0.0008525900000000, -0.0000519400000000, 0.0007395400000000 ] - [ 0.0038716600000000, 0.0000078800000000, 0.0007201500000000 ] - [ 0.0002765800000000, -0.0007051800000000, 0.0005849700000000 ] - [ -0.0002601700000000, 0.0010018800000000, 0.0000882200000000 ] - [ -0.0002327900000000, -0.0008689100000000, -0.0001533000000000 ] - [ 0.0003644100000000, 0.0014394900000000, -0.0001777600000000 ] - [ 0.0000618400000000, 0.0003120600000000, -0.0000766200000000 ] - [ 0.0000537700000000, -0.0008869100000000, -0.0000809500000000 ] - [ 0.0000363600000000, 0.0007539900000000, 0.0001487200000000 ] - [ -0.0000260900000000, -0.0010660600000000, -0.0003423700000000 ] - [ -0.0000949600000000, -0.0000604800000000, -0.0007523100000000 ] - [ -0.0002582600000000, 0.0000641800000000, -0.0007517600000000 ] - [ -0.0000556000000000, -0.0000662500000000, 0.0007480600000000 ] - [ -0.0001626000000000, 0.0000622700000000, 0.0007511400000000 ] - [ -0.0005098300000000, -0.0005065600000000, -0.0008688700000000 ] - [ 0.0002594900000000, 0.0004217300000000, -0.0006589000000000 ] - [ 0.0147772700000000, -0.0072163200000000, -0.0110282400000000 ] - [ 0.0001277100000000, 0.0008992000000000, -0.0000518800000000 ] - [ -0.0001693300000000, 0.0008586100000000, -0.0001923700000000 ] - [ 0.0154934900000000, 0.0058696400000000, 0.0114066200000000 ] - [ 0.0005471100000000, 0.0013507400000000, 0.0009196400000000 ] - [ -0.0008071400000000, -0.0012563200000000, 0.0011217300000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0015716100000000, 0.0011548800000000 ] - [ 0.0000000000000000, 0.0002194500000000, 0.0016159800000000 ] - [ 0.0000000000000000, 0.0000039700000000, 0.0000539400000000 ] - [ 0.0000000000000000, -0.0000401700000000, 0.0000008000000000 ] - [ 0.0003834400000000, -0.0000436300000000, 0.0002799100000000 ] - [ 0.0003251100000000, 0.0002488000000000, -0.0002347900000000 ] - [ -0.0003251100000000, 0.0002488000000000, -0.0002347900000000 ] - [ -0.0003834400000000, -0.0000436300000000, 0.0002799100000000 ] - [ 0.0010691000000000, 0.0008245300000000, 0.0018333300000000 ] - [ -0.0013079200000000, -0.0004492900000000, -0.0032680800000000 ] - [ -0.0000008800000000, -0.0000087800000000, 0.0004785400000000 ] - [ 0.0001845500000000, 0.0007844000000000, 0.0002445300000000 ] - [ -0.0001845500000000, 0.0007844000000000, 0.0002445300000000 ] - [ 0.0000008800000000, -0.0000087800000000, 0.0004785400000000 ] - [ 0.0005487700000000, 0.0000817500000000, 0.0000255100000000 ] - [ -0.0003630000000000, -0.0000008000000000, 0.0000210000000000 ] - [ -0.0005487700000000, 0.0000817500000000, 0.0000255100000000 ] - [ 0.0003630000000000, -0.0000008000000000, 0.0000210000000000 ] - [ 0.0000000000000000, -0.0436722900000000, -0.0258254400000000 ] - [ 0.0000000000000000, -0.0005302100000000, 0.0002360100000000 ] - [ 0.0000000000000000, 0.0008124200000000, -0.0003274100000000 ] - [ 0.0000000000000000, 0.0003851600000000, 0.0009198700000000 ] - [ -0.0000691600000000, 0.0007539800000000, 0.0000769600000000 ] - [ 0.0015620700000000, 0.0027671700000000, 0.0005857500000000 ] - [ 0.0002104600000000, 0.0009379900000000, 0.0002411200000000 ] - [ -0.0000903400000000, -0.0007021600000000, -0.0001241500000000 ] - [ 0.0000903400000000, -0.0007021600000000, -0.0001241500000000 ] - [ -0.0002104600000000, 0.0009379900000000, 0.0002411200000000 ] - [ -0.0015620700000000, 0.0027671700000000, 0.0005857500000000 ] - [ 0.0000691600000000, 0.0007539800000000, 0.0000769600000000 ] - [ -0.0010691000000000, 0.0008245300000000, 0.0018333300000000 ] - [ 0.0013079200000000, -0.0004492900000000, -0.0032680800000000 ] - [ 0.0003478100000000, 0.0001098500000000, 0.0002698400000000 ] - [ -0.0004315800000000, -0.0010859300000000, -0.0005516800000000 ] - [ 0.0004315800000000, -0.0010859300000000, -0.0005516800000000 ] - [ -0.0003478100000000, 0.0001098500000000, 0.0002698400000000 ] - [ 0.0000046800000000, -0.0002620500000000, -0.0001786400000000 ] - [ -0.0000855900000000, 0.0005283800000000, -0.0002003900000000 ] - [ -0.0000523500000000, -0.0004043800000000, 0.0001933200000000 ] - [ 0.0000161200000000, 0.0002081800000000, 0.0001829000000000 ] - [ -0.0000161200000000, 0.0002081800000000, 0.0001829000000000 ] - [ 0.0000523500000000, -0.0004043800000000, 0.0001933200000000 ] - [ 0.0004107100000000, -0.0000039700000000, 0.0000212300000000 ] - [ 0.0037660800000000, 0.0012484300000000, 0.0009935100000000 ] - [ -0.0004107100000000, -0.0000039700000000, 0.0000212300000000 ] - [ -0.0037660800000000, 0.0012484300000000, 0.0009935100000000 ] - [ 0.0000000000000000, 0.0003496000000000, -0.0001123600000000 ] - [ 0.0000000000000000, -0.0002917800000000, -0.0001212200000000 ] - [ 0.0000000000000000, 0.0001928700000000, 0.0001948800000000 ] - [ 0.0000000000000000, -0.0003214100000000, 0.0001111700000000 ] - [ -0.0000341100000000, 0.0004536900000000, 0.0001398200000000 ] - [ 0.0001304400000000, -0.0008065700000000, -0.0000639100000000 ] - [ 0.0001559900000000, 0.0007627600000000, 0.0000436000000000 ] - [ 0.0020700800000000, 0.0056419200000000, 0.0014506200000000 ] - [ -0.0020700800000000, 0.0056419200000000, 0.0014506200000000 ] - [ -0.0001559900000000, 0.0007627600000000, 0.0000436000000000 ] - [ -0.0001304400000000, -0.0008065700000000, -0.0000639100000000 ] - [ 0.0000341100000000, 0.0004536900000000, 0.0001398200000000 ] - [ -0.0000046800000000, -0.0002620500000000, -0.0001786400000000 ] - [ 0.0000855900000000, 0.0005283800000000, -0.0002003900000000 ] - [ 0.0000000000000000, -0.0003869700000000, -0.0008199400000000 ] - [ 0.0000000000000000, 0.0012054200000000, -0.0011676400000000 ] - [ 0.0000000000000000, 0.0019003700000000, 0.0012216200000000 ] - [ 0.0000000000000000, -0.0053780100000000, -0.0047156800000000 ] - [ 0.0004591100000000, -0.0022359100000000, 0.0000901900000000 ] - [ 0.0001485400000000, 0.0008667700000000, -0.0000392400000000 ] - [ 0.0000540200000000, -0.0010220000000000, 0.0000460900000000 ] - [ 0.0005896700000000, 0.0004821300000000, -0.0010332800000000 ] - [ -0.0005896700000000, 0.0004821300000000, -0.0010332800000000 ] - [ -0.0000540200000000, -0.0010220000000000, 0.0000460900000000 ] - [ -0.0001485400000000, 0.0008667700000000, -0.0000392400000000 ] - [ -0.0004591100000000, -0.0022359100000000, 0.0000901900000000 ] - [ 0.0000000000000000, 0.0001756900000000, -0.0009500800000000 ] - [ 0.0000000000000000, 0.0002411900000000, -0.0006062800000000 ] - [ 0.0000000000000000, -0.0003019400000000, 0.0005818800000000 ] - [ 0.0000000000000000, -0.0001828600000000, 0.0009464000000000 ] - [ 0.0000832400000000, -0.0006769100000000, 0.0001088900000000 ] - [ 0.0002560800000000, 0.0000582400000000, -0.0009812000000000 ] - [ -0.0030945800000000, 0.0120383400000000, 0.0135872800000000 ] - [ 0.0002814100000000, 0.0009290100000000, -0.0004342700000000 ] - [ -0.0002814100000000, 0.0009290100000000, -0.0004342700000000 ] - [ 0.0030945800000000, 0.0120383400000000, 0.0135872800000000 ] - [ -0.0002560800000000, 0.0000582400000000, -0.0009812000000000 ] - [ -0.0000832400000000, -0.0006769100000000, 0.0001088900000000 ]- atom: 19 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0016070000000000, -0.0011823400000000 ] - [ 0.0000000000000000, -0.0002255300000000, -0.0015757300000000 ] - [ 0.0000000000000000, -0.0000038300000000, -0.0000542400000000 ] - [ 0.0000000000000000, 0.0000278500000000, -0.0000132800000000 ] - [ -0.0003877200000000, 0.0001136700000000, -0.0002849200000000 ] - [ -0.0003197900000000, -0.0003268900000000, 0.0002327600000000 ] - [ 0.0003197900000000, -0.0003268900000000, 0.0002327600000000 ] - [ 0.0003877200000000, 0.0001136700000000, -0.0002849200000000 ] - [ -0.0010065400000000, -0.0015310700000000, -0.0022275200000000 ] - [ 0.0012131200000000, 0.0011616200000000, 0.0029238100000000 ] - [ -0.0000777300000000, -0.0006725300000000, -0.0001159900000000 ] - [ -0.0001162500000000, -0.0000953200000000, 0.0001330500000000 ] - [ 0.0001162500000000, -0.0000953200000000, 0.0001330500000000 ] - [ 0.0000777300000000, -0.0006725300000000, -0.0001159900000000 ] - [ 0.0003376200000000, -0.0000835700000000, -0.0000232100000000 ] - [ -0.0005210200000000, -0.0000001800000000, -0.0000177800000000 ] - [ -0.0003376200000000, -0.0000835700000000, -0.0000232100000000 ] - [ 0.0005210200000000, -0.0000001800000000, -0.0000177800000000 ] - [ 0.0000000000000000, 0.0440477800000000, 0.0249505400000000 ] - [ 0.0000000000000000, -0.0000056000000000, -0.0005540000000000 ] - [ 0.0000000000000000, -0.0002697700000000, 0.0006415800000000 ] - [ 0.0000000000000000, -0.0009328300000000, -0.0006041300000000 ] - [ -0.0001512400000000, 0.0007176000000000, 0.0000049600000000 ] - [ -0.0013918900000000, -0.0043387300000000, -0.0005101300000000 ] - [ -0.0000092100000000, 0.0005404500000000, -0.0003411500000000 ] - [ -0.0001246000000000, -0.0007688900000000, 0.0000362800000000 ] - [ 0.0001246000000000, -0.0007688900000000, 0.0000362800000000 ] - [ 0.0000092100000000, 0.0005404500000000, -0.0003411500000000 ] - [ 0.0013918900000000, -0.0043387300000000, -0.0005101300000000 ] - [ 0.0001512400000000, 0.0007176000000000, 0.0000049600000000 ] - [ 0.0010065400000000, -0.0015310700000000, -0.0022275200000000 ] - [ -0.0012131200000000, 0.0011616200000000, 0.0029238100000000 ] - [ -0.0003369900000000, -0.0000347700000000, -0.0002642800000000 ] - [ 0.0004009800000000, 0.0010201600000000, 0.0005481400000000 ] - [ -0.0004009800000000, 0.0010201600000000, 0.0005481400000000 ] - [ 0.0003369900000000, -0.0000347700000000, -0.0002642800000000 ] - [ 0.0000680600000000, -0.0004387100000000, -0.0001956000000000 ] - [ 0.0000011400000000, 0.0001678300000000, -0.0001576800000000 ] - [ -0.0000283200000000, -0.0002909100000000, 0.0001713900000000 ] - [ 0.0000468300000000, 0.0004871200000000, 0.0002027400000000 ] - [ -0.0000468300000000, 0.0004871200000000, 0.0002027400000000 ] - [ 0.0000283200000000, -0.0002909100000000, 0.0001713900000000 ] - [ 0.0004823700000000, 0.0000033100000000, -0.0000164900000000 ] - [ -0.0046402800000000, -0.0012320400000000, -0.0010072100000000 ] - [ -0.0004823700000000, 0.0000033100000000, -0.0000164900000000 ] - [ 0.0046402800000000, -0.0012320400000000, -0.0010072100000000 ] - [ 0.0000000000000000, 0.0001984700000000, -0.0001991100000000 ] - [ 0.0000000000000000, -0.0002537400000000, -0.0001854500000000 ] - [ 0.0000000000000000, 0.0003586200000000, 0.0001098700000000 ] - [ 0.0000000000000000, -0.0002363800000000, 0.0001952700000000 ] - [ -0.0002014100000000, 0.0010071800000000, -0.0000704700000000 ] - [ 0.0000754800000000, -0.0006802400000000, 0.0001534000000000 ] - [ 0.0000396000000000, 0.0007236000000000, -0.0001442500000000 ] - [ -0.0022000100000000, -0.0069711600000000, -0.0015222600000000 ] - [ 0.0022000100000000, -0.0069711600000000, -0.0015222600000000 ] - [ -0.0000396000000000, 0.0007236000000000, -0.0001442500000000 ] - [ -0.0000754800000000, -0.0006802400000000, 0.0001534000000000 ] - [ 0.0002014100000000, 0.0010071800000000, -0.0000704700000000 ] - [ -0.0000680600000000, -0.0004387100000000, -0.0001956000000000 ] - [ -0.0000011400000000, 0.0001678300000000, -0.0001576800000000 ] - [ 0.0000000000000000, 0.0002526300000000, -0.0006814100000000 ] - [ 0.0000000000000000, -0.0009919700000000, -0.0003338400000000 ] - [ 0.0000000000000000, -0.0020508600000000, 0.0002833900000000 ] - [ 0.0000000000000000, 0.0054163200000000, 0.0061875100000000 ] - [ -0.0001569500000000, 0.0004908600000000, 0.0001533600000000 ] - [ -0.0004294800000000, 0.0008821500000000, 0.0002610300000000 ] - [ -0.0003344500000000, -0.0007267800000000, -0.0002679000000000 ] - [ -0.0002984000000000, 0.0012857000000000, 0.0008063500000000 ] - [ 0.0002984000000000, 0.0012857000000000, 0.0008063500000000 ] - [ 0.0003344500000000, -0.0007267800000000, -0.0002679000000000 ] - [ 0.0004294800000000, 0.0008821500000000, 0.0002610300000000 ] - [ 0.0001569500000000, 0.0004908600000000, 0.0001533600000000 ] - [ 0.0000000000000000, -0.0003014600000000, -0.0005351200000000 ] - [ 0.0000000000000000, -0.0001101500000000, -0.0008943600000000 ] - [ 0.0000000000000000, 0.0001645500000000, 0.0009212700000000 ] - [ 0.0000000000000000, 0.0003026500000000, 0.0005442700000000 ] - [ 0.0001960900000000, -0.0010785900000000, 0.0001170100000000 ] - [ -0.0005405700000000, 0.0016848300000000, 0.0012182400000000 ] - [ 0.0025628300000000, -0.0137386400000000, -0.0135089700000000 ] - [ 0.0000090000000000, 0.0008330800000000, 0.0002029500000000 ] - [ -0.0000090000000000, 0.0008330800000000, 0.0002029500000000 ] - [ -0.0025628300000000, -0.0137386400000000, -0.0135089700000000 ] - [ 0.0005405700000000, 0.0016848300000000, 0.0012182400000000 ] - [ -0.0001960900000000, -0.0010785900000000, 0.0001170100000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0011707100000000, 0.0006373500000000 ] - [ 0.0000000000000000, 0.0018296000000000, 0.0020821200000000 ] - [ 0.0000000000000000, -0.0000200700000000, 0.0000528700000000 ] - [ 0.0000000000000000, -0.0000138000000000, 0.0000108800000000 ] - [ 0.0003514400000000, -0.0001086700000000, 0.0003929800000000 ] - [ 0.0003543800000000, 0.0001209400000000, -0.0002696900000000 ] - [ -0.0003543800000000, 0.0001209400000000, -0.0002696900000000 ] - [ -0.0003514400000000, -0.0001086700000000, 0.0003929800000000 ] - [ 0.0015690000000000, 0.0020427900000000, 0.0028795400000000 ] - [ 0.0020006400000000, -0.0013400900000000, 0.0056837900000000 ] - [ -0.0000049800000000, -0.0001403200000000, 0.0001251400000000 ] - [ 0.0001636600000000, 0.0007135900000000, 0.0002128900000000 ] - [ -0.0001636600000000, 0.0007135900000000, 0.0002128900000000 ] - [ 0.0000049800000000, -0.0001403200000000, 0.0001251400000000 ] - [ 0.0005704700000000, 0.0000691400000000, 0.0000551100000000 ] - [ -0.0003936500000000, 0.0000030700000000, 0.0000023600000000 ] - [ -0.0005704700000000, 0.0000691400000000, 0.0000551100000000 ] - [ 0.0003936500000000, 0.0000030700000000, 0.0000023600000000 ] - [ 0.0000000000000000, -0.0255998100000000, -0.0636566100000000 ] - [ 0.0000000000000000, -0.0006633500000000, 0.0004102300000000 ] - [ 0.0000000000000000, 0.0007564500000000, -0.0002510000000000 ] - [ 0.0000000000000000, 0.0004895900000000, 0.0010321300000000 ] - [ -0.0000753500000000, 0.0007383400000000, 0.0000794100000000 ] - [ 0.0003921800000000, 0.0003197200000000, 0.0003075500000000 ] - [ 0.0001927500000000, 0.0009401000000000, 0.0002544800000000 ] - [ -0.0000517500000000, -0.0007187700000000, -0.0001585500000000 ] - [ 0.0000517500000000, -0.0007187700000000, -0.0001585500000000 ] - [ -0.0001927500000000, 0.0009401000000000, 0.0002544800000000 ] - [ -0.0003921800000000, 0.0003197200000000, 0.0003075500000000 ] - [ 0.0000753500000000, 0.0007383400000000, 0.0000794100000000 ] - [ -0.0015690000000000, 0.0020427900000000, 0.0028795400000000 ] - [ -0.0020006400000000, -0.0013400900000000, 0.0056837900000000 ] - [ 0.0003547900000000, 0.0000839500000000, 0.0003254200000000 ] - [ -0.0011241400000000, -0.0007995700000000, -0.0011829100000000 ] - [ 0.0011241400000000, -0.0007995700000000, -0.0011829100000000 ] - [ -0.0003547900000000, 0.0000839500000000, 0.0003254200000000 ] - [ 0.0000158400000000, -0.0002629100000000, -0.0001604600000000 ] - [ -0.0000780300000000, 0.0004979500000000, -0.0001982100000000 ] - [ -0.0000921800000000, -0.0004873600000000, 0.0001874600000000 ] - [ 0.0000012300000000, 0.0002165900000000, 0.0002061500000000 ] - [ -0.0000012300000000, 0.0002165900000000, 0.0002061500000000 ] - [ 0.0000921800000000, -0.0004873600000000, 0.0001874600000000 ] - [ 0.0004251200000000, -0.0000167900000000, 0.0000324700000000 ] - [ 0.0047247500000000, 0.0007834400000000, 0.0018952200000000 ] - [ -0.0004251200000000, -0.0000167900000000, 0.0000324700000000 ] - [ -0.0047247500000000, 0.0007834400000000, 0.0018952200000000 ] - [ 0.0000000000000000, 0.0003158700000000, -0.0001438400000000 ] - [ 0.0000000000000000, -0.0003000300000000, -0.0000925100000000 ] - [ 0.0000000000000000, 0.0002317700000000, 0.0002382500000000 ] - [ 0.0000000000000000, -0.0003198000000000, 0.0001239300000000 ] - [ -0.0001004500000000, 0.0007880700000000, 0.0004418000000000 ] - [ 0.0001286900000000, -0.0008076500000000, 0.0000002300000000 ] - [ 0.0001938000000000, 0.0007641100000000, 0.0001272700000000 ] - [ -0.0003635200000000, -0.0002853400000000, -0.0013397600000000 ] - [ 0.0003635200000000, -0.0002853400000000, -0.0013397600000000 ] - [ -0.0001938000000000, 0.0007641100000000, 0.0001272700000000 ] - [ -0.0001286900000000, -0.0008076500000000, 0.0000002300000000 ] - [ 0.0001004500000000, 0.0007880700000000, 0.0004418000000000 ] - [ -0.0000158400000000, -0.0002629100000000, -0.0001604600000000 ] - [ 0.0000780300000000, 0.0004979500000000, -0.0001982100000000 ] - [ 0.0000000000000000, -0.0003180800000000, -0.0009066400000000 ] - [ 0.0000000000000000, 0.0007708400000000, 0.0009483900000000 ] - [ 0.0000000000000000, -0.0004815000000000, 0.0026309900000000 ] - [ 0.0000000000000000, -0.0080878700000000, -0.0035167300000000 ] - [ 0.0005946000000000, -0.0017554000000000, 0.0002481800000000 ] - [ 0.0000395400000000, 0.0009594800000000, -0.0000512100000000 ] - [ 0.0000851100000000, -0.0009770300000000, 0.0001283300000000 ] - [ 0.0003404000000000, 0.0003850300000000, -0.0011939100000000 ] - [ -0.0003404000000000, 0.0003850300000000, -0.0011939100000000 ] - [ -0.0000851100000000, -0.0009770300000000, 0.0001283300000000 ] - [ -0.0000395400000000, 0.0009594800000000, -0.0000512100000000 ] - [ -0.0005946000000000, -0.0017554000000000, 0.0002481800000000 ] - [ 0.0000000000000000, 0.0001965600000000, -0.0010337800000000 ] - [ 0.0000000000000000, 0.0002577100000000, -0.0004450600000000 ] - [ 0.0000000000000000, -0.0002904600000000, 0.0005700900000000 ] - [ 0.0000000000000000, -0.0001127700000000, 0.0008860800000000 ] - [ -0.0000959600000000, -0.0006194800000000, -0.0000952800000000 ] - [ 0.0001988800000000, 0.0000971300000000, -0.0015786900000000 ] - [ -0.0074125900000000, 0.0129813600000000, 0.0233783900000000 ] - [ 0.0002740800000000, 0.0009088200000000, -0.0005240900000000 ] - [ -0.0002740800000000, 0.0009088200000000, -0.0005240900000000 ] - [ 0.0074125900000000, 0.0129813600000000, 0.0233783900000000 ] - [ -0.0001988800000000, 0.0000971300000000, -0.0015786900000000 ] - [ 0.0000959600000000, -0.0006194800000000, -0.0000952800000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0011906900000000, -0.0006610500000000 ] - [ 0.0000000000000000, -0.0017850300000000, -0.0020236800000000 ] - [ 0.0000000000000000, 0.0000174300000000, -0.0000438900000000 ] - [ 0.0000000000000000, 0.0000061000000000, -0.0000103900000000 ] - [ -0.0003520900000000, 0.0001747500000000, -0.0003961900000000 ] - [ -0.0003557400000000, -0.0001915300000000, 0.0002713800000000 ] - [ 0.0003557400000000, -0.0001915300000000, 0.0002713800000000 ] - [ 0.0003520900000000, 0.0001747500000000, -0.0003961900000000 ] - [ -0.0015363000000000, -0.0028047300000000, -0.0033272100000000 ] - [ -0.0020466300000000, 0.0020120900000000, -0.0059333000000000 ] - [ -0.0000733400000000, -0.0005520200000000, 0.0002354300000000 ] - [ -0.0000909900000000, -0.0000126700000000, 0.0001606800000000 ] - [ 0.0000909900000000, -0.0000126700000000, 0.0001606800000000 ] - [ 0.0000733400000000, -0.0005520200000000, 0.0002354300000000 ] - [ 0.0003254700000000, -0.0000690100000000, -0.0000580100000000 ] - [ -0.0005021900000000, -0.0000059000000000, -0.0000033800000000 ] - [ -0.0003254700000000, -0.0000690100000000, -0.0000580100000000 ] - [ 0.0005021900000000, -0.0000059000000000, -0.0000033800000000 ] - [ 0.0000000000000000, 0.0251834400000000, 0.0619910100000000 ] - [ 0.0000000000000000, 0.0001265900000000, -0.0007194500000000 ] - [ 0.0000000000000000, -0.0002141800000000, 0.0005615500000000 ] - [ 0.0000000000000000, -0.0010360600000000, -0.0007204800000000 ] - [ -0.0001447200000000, 0.0007376300000000, -0.0000040700000000 ] - [ -0.0001926200000000, -0.0017919200000000, -0.0002053900000000 ] - [ 0.0000184900000000, 0.0005449800000000, -0.0003373600000000 ] - [ -0.0001634000000000, -0.0007625200000000, 0.0000777500000000 ] - [ 0.0001634000000000, -0.0007625200000000, 0.0000777500000000 ] - [ -0.0000184900000000, 0.0005449800000000, -0.0003373600000000 ] - [ 0.0001926200000000, -0.0017919200000000, -0.0002053900000000 ] - [ 0.0001447200000000, 0.0007376300000000, -0.0000040700000000 ] - [ 0.0015363000000000, -0.0028047300000000, -0.0033272100000000 ] - [ 0.0020466300000000, 0.0020120900000000, -0.0059333000000000 ] - [ -0.0003483200000000, -0.0000120600000000, -0.0003225400000000 ] - [ 0.0010856200000000, 0.0007229600000000, 0.0011886500000000 ] - [ -0.0010856200000000, 0.0007229600000000, 0.0011886500000000 ] - [ 0.0003483200000000, -0.0000120600000000, -0.0003225400000000 ] - [ 0.0000578800000000, -0.0004375400000000, -0.0002118400000000 ] - [ -0.0000073900000000, 0.0002101000000000, -0.0001659700000000 ] - [ 0.0000106800000000, -0.0002143000000000, 0.0001796800000000 ] - [ 0.0000692100000000, 0.0004858000000000, 0.0001719900000000 ] - [ -0.0000692100000000, 0.0004858000000000, 0.0001719900000000 ] - [ -0.0000106800000000, -0.0002143000000000, 0.0001796800000000 ] - [ 0.0004702300000000, 0.0000153800000000, -0.0000283500000000 ] - [ -0.0055540000000000, -0.0007841700000000, -0.0018673100000000 ] - [ -0.0004702300000000, 0.0000153800000000, -0.0000283500000000 ] - [ 0.0055540000000000, -0.0007841700000000, -0.0018673100000000 ] - [ 0.0000000000000000, 0.0002385500000000, -0.0001562900000000 ] - [ 0.0000000000000000, -0.0002460900000000, -0.0002133700000000 ] - [ 0.0000000000000000, 0.0003188000000000, 0.0000648000000000 ] - [ 0.0000000000000000, -0.0002345800000000, 0.0001773600000000 ] - [ -0.0001452500000000, 0.0006716300000000, -0.0003855200000000 ] - [ 0.0000789800000000, -0.0006773400000000, 0.0000872300000000 ] - [ 0.0000124600000000, 0.0007199300000000, -0.0002165900000000 ] - [ 0.0001324600000000, -0.0012308200000000, 0.0012290700000000 ] - [ -0.0001324600000000, -0.0012308200000000, 0.0012290700000000 ] - [ -0.0000124600000000, 0.0007199300000000, -0.0002165900000000 ] - [ -0.0000789800000000, -0.0006773400000000, 0.0000872300000000 ] - [ 0.0001452500000000, 0.0006716300000000, -0.0003855200000000 ] - [ -0.0000578800000000, -0.0004375400000000, -0.0002118400000000 ] - [ 0.0000073900000000, 0.0002101000000000, -0.0001659700000000 ] - [ 0.0000000000000000, 0.0001772100000000, -0.0005844000000000 ] - [ 0.0000000000000000, -0.0006143700000000, -0.0024191900000000 ] - [ 0.0000000000000000, 0.0003327200000000, -0.0010232300000000 ] - [ 0.0000000000000000, 0.0082573800000000, 0.0049715300000000 ] - [ -0.0003206800000000, 0.0000011000000000, -0.0000269900000000 ] - [ -0.0003257800000000, 0.0007878300000000, 0.0002727500000000 ] - [ -0.0003759700000000, -0.0007769100000000, -0.0003505900000000 ] - [ -0.0000320400000000, 0.0013883300000000, 0.0009712800000000 ] - [ 0.0000320400000000, 0.0013883300000000, 0.0009712800000000 ] - [ 0.0003759700000000, -0.0007769100000000, -0.0003505900000000 ] - [ 0.0003257800000000, 0.0007878300000000, 0.0002727500000000 ] - [ 0.0003206800000000, 0.0000011000000000, -0.0000269900000000 ] - [ 0.0000000000000000, -0.0003204900000000, -0.0004598600000000 ] - [ 0.0000000000000000, -0.0001331500000000, -0.0010439800000000 ] - [ 0.0000000000000000, 0.0001678000000000, 0.0009256900000000 ] - [ 0.0000000000000000, 0.0002347600000000, 0.0005984700000000 ] - [ 0.0003869900000000, -0.0011314100000000, 0.0003148900000000 ] - [ -0.0004787100000000, 0.0016581600000000, 0.0017904200000000 ] - [ 0.0065496000000000, -0.0141704900000000, -0.0230135700000000 ] - [ 0.0000144600000000, 0.0008516100000000, 0.0002974400000000 ] - [ -0.0000144600000000, 0.0008516100000000, 0.0002974400000000 ] - [ -0.0065496000000000, -0.0141704900000000, -0.0230135700000000 ] - [ 0.0004787100000000, 0.0016581600000000, 0.0017904200000000 ] - [ -0.0003869900000000, -0.0011314100000000, 0.0003148900000000 ]- atom: 23 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000597000000000, 0.0000040500000000, -0.0000156800000000 ] - [ -0.0000399300000000, -0.0000080800000000, -0.0000015800000000 ] - [ 0.0000372400000000, 0.0000048100000000, -0.0000328100000000 ] - [ 0.0002550400000000, -0.0000975600000000, 0.0017314400000000 ] - [ 0.0022329200000000, 0.0044056900000000, -0.0002355500000000 ] - [ -0.0002500000000000, 0.0000150300000000, 0.0001666600000000 ] - [ 0.0002892000000000, -0.0000251600000000, 0.0001770000000000 ] - [ 0.0002368900000000, 0.0000175600000000, -0.0001948700000000 ] - [ 0.0000995900000000, -0.0003060700000000, -0.0001510100000000 ] - [ -0.0000119200000000, 0.0003366000000000, -0.0001964600000000 ] - [ 0.0000788900000000, -0.0002111900000000, 0.0002022200000000 ] - [ 0.0000381600000000, 0.0002838200000000, 0.0001947300000000 ] - [ 0.0000752600000000, 0.0002786900000000, 0.0002085200000000 ] - [ 0.0000318300000000, -0.0003256200000000, 0.0001946500000000 ] - [ 0.0015674700000000, 0.0003181500000000, 0.0009568200000000 ] - [ 0.0004699800000000, 0.0021817600000000, -0.0055228800000000 ] - [ -0.0002924200000000, 0.0000192400000000, -0.0000006300000000 ] - [ 0.0004475800000000, -0.0002534000000000, 0.0001861700000000 ] - [ 0.0000085500000000, 0.0003218700000000, -0.0001095200000000 ] - [ 0.0001211200000000, -0.0002431500000000, -0.0001774500000000 ] - [ 0.0000514300000000, 0.0002077200000000, 0.0002583100000000 ] - [ 0.0000265200000000, -0.0002846300000000, 0.0001052600000000 ] - [ -0.0631663700000000, -0.0037823300000000, -0.0379152300000000 ] - [ 0.0001979300000000, -0.0007045700000000, 0.0000640800000000 ] - [ 0.0034321700000000, 0.0010150400000000, 0.0006532500000000 ] - [ -0.0004368700000000, -0.0007210200000000, -0.0001616800000000 ] - [ 0.0003347100000000, -0.0009321500000000, 0.0003217600000000 ] - [ 0.0001709900000000, 0.0007291700000000, -0.0001938100000000 ] - [ -0.0000312200000000, -0.0007324900000000, 0.0001167000000000 ] - [ 0.0109606700000000, -0.0008741000000000, 0.0012101800000000 ] - [ 0.0000157000000000, -0.0003253700000000, -0.0002103600000000 ] - [ 0.0001004500000000, 0.0004358600000000, -0.0001966000000000 ] - [ 0.0000262500000000, 0.0001337200000000, -0.0000450100000000 ] - [ 0.0000202800000000, -0.0000557900000000, 0.0000126500000000 ] - [ -0.0000062300000000, -0.0000294300000000, 0.0000100900000000 ] - [ 0.0003950400000000, -0.0008209600000000, -0.0000516200000000 ] - [ -0.0000157700000000, -0.0003885600000000, -0.0001844700000000 ] - [ -0.0015142900000000, 0.0008420200000000, -0.0006696400000000 ] - [ -0.0005943100000000, -0.0018558300000000, -0.0006033300000000 ] - [ 0.0000179100000000, 0.0003444900000000, 0.0001963700000000 ] - [ -0.0000803000000000, 0.0004050000000000, 0.0001653900000000 ] - [ 0.0000445700000000, -0.0004472300000000, 0.0002685500000000 ] - [ 0.0004549500000000, 0.0000033900000000, -0.0000073000000000 ] - [ -0.0002963700000000, 0.0000033300000000, 0.0000071500000000 ] - [ -0.0005114300000000, -0.0000147700000000, 0.0000214700000000 ] - [ 0.0004151000000000, 0.0000042900000000, -0.0000104800000000 ] - [ -0.0001789100000000, 0.0003591800000000, -0.0001322400000000 ] - [ 0.0004384600000000, 0.0011987300000000, -0.0004477400000000 ] - [ -0.0000346100000000, 0.0001678600000000, 0.0002434800000000 ] - [ 0.0014305900000000, -0.0024028500000000, 0.0003997700000000 ] - [ -0.0000786500000000, 0.0007526800000000, 0.0000429700000000 ] - [ 0.0000100800000000, -0.0007004400000000, 0.0001902700000000 ] - [ 0.0000721200000000, 0.0006993100000000, -0.0001006500000000 ] - [ -0.0000880200000000, -0.0007353000000000, -0.0000598300000000 ] - [ 0.0001262500000000, -0.0007491200000000, -0.0000274000000000 ] - [ -0.0001293300000000, 0.0006822300000000, -0.0000620600000000 ] - [ -0.0001066800000000, -0.0007462600000000, 0.0001227300000000 ] - [ 0.0001845300000000, 0.0007689200000000, -0.0000685100000000 ] - [ -0.0005388800000000, -0.0006989200000000, -0.0002178800000000 ] - [ 0.0035725000000000, 0.0031540400000000, 0.0012460100000000 ] - [ -0.0004481900000000, 0.0001212400000000, -0.0009780600000000 ] - [ -0.0001285000000000, 0.0000552100000000, -0.0008392400000000 ] - [ -0.0001512400000000, -0.0001288100000000, 0.0008291700000000 ] - [ -0.0001021700000000, 0.0000228100000000, 0.0007513600000000 ] - [ -0.0001296100000000, -0.0008203500000000, -0.0000251700000000 ] - [ 0.0019562900000000, 0.0006208400000000, -0.0001901200000000 ] - [ -0.0007984400000000, -0.0010282800000000, 0.0000252100000000 ] - [ -0.0000816400000000, 0.0008946800000000, 0.0000970900000000 ] - [ -0.0008057500000000, 0.0007923700000000, -0.0005444200000000 ] - [ 0.0021483600000000, -0.0015969900000000, 0.0005048400000000 ] - [ 0.0095528200000000, -0.0047423500000000, 0.0109275400000000 ] - [ -0.0003457700000000, -0.0005569300000000, -0.0001745900000000 ] - [ 0.0000910000000000, -0.0000525700000000, -0.0006003100000000 ] - [ -0.0008620700000000, 0.0010559300000000, -0.0016160200000000 ] - [ 0.0297409000000000, 0.0045071300000000, 0.0294545300000000 ] - [ 0.0003773400000000, 0.0001882900000000, 0.0003536500000000 ] - [ 0.0002251600000000, -0.0009457700000000, -0.0000091500000000 ] - [ -0.0002850400000000, 0.0008997900000000, 0.0003831300000000 ] - [ -0.0001073400000000, -0.0009723500000000, -0.0001226900000000 ] - [ 0.0004667000000000, 0.0012398300000000, 0.0000643200000000 ] - [ -0.0001275000000000, 0.0008875800000000, 0.0000763800000000 ] - [ 0.0000268500000000, -0.0009020500000000, -0.0001830400000000 ] - [ -0.0000647800000000, 0.0007686200000000, 0.0001735200000000 ] - [ -0.0001740900000000, -0.0009297900000000, -0.0000283000000000 ]- atom: 23 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000667900000000, -0.0000265500000000, -0.0000007400000000 ] - [ 0.0000187300000000, 0.0000008900000000, 0.0000073100000000 ] - [ -0.0000418100000000, -0.0000119500000000, 0.0000180500000000 ] - [ -0.0002390800000000, 0.0000891300000000, -0.0017393900000000 ] - [ -0.0022113000000000, -0.0042782900000000, 0.0002453000000000 ] - [ 0.0002382800000000, -0.0000908000000000, -0.0001612500000000 ] - [ -0.0002876900000000, -0.0000546500000000, -0.0001765000000000 ] - [ -0.0002259500000000, 0.0000546200000000, 0.0001872900000000 ] - [ -0.0000336500000000, -0.0003798500000000, -0.0002245500000000 ] - [ -0.0000816700000000, 0.0003664000000000, -0.0001590500000000 ] - [ -0.0001513000000000, -0.0004690400000000, 0.0001688400000000 ] - [ 0.0000545200000000, 0.0004125100000000, 0.0001533500000000 ] - [ -0.0001691600000000, 0.0004223900000000, 0.0001427400000000 ] - [ 0.0000358300000000, -0.0003706600000000, 0.0001853100000000 ] - [ -0.0006854500000000, -0.0003125000000000, -0.0009440100000000 ] - [ -0.0013463800000000, -0.0021615900000000, 0.0054617800000000 ] - [ -0.0005846700000000, -0.0000196200000000, -0.0000048700000000 ] - [ 0.0004387900000000, 0.0002600400000000, -0.0001767300000000 ] - [ -0.0000215400000000, 0.0002364800000000, -0.0001903600000000 ] - [ -0.0001205400000000, -0.0002987300000000, -0.0001382100000000 ] - [ -0.0000516900000000, 0.0003309500000000, 0.0000603300000000 ] - [ -0.0000377300000000, -0.0002543700000000, 0.0002072500000000 ] - [ 0.0638586100000000, 0.0057231600000000, 0.0391023200000000 ] - [ 0.0000010700000000, -0.0007705500000000, 0.0000394700000000 ] - [ -0.0030770900000000, 0.0004558000000000, -0.0007100300000000 ] - [ 0.0002254100000000, -0.0007611500000000, 0.0000733300000000 ] - [ -0.0001246300000000, -0.0005395400000000, -0.0004142700000000 ] - [ -0.0004016800000000, 0.0007391500000000, 0.0001234400000000 ] - [ -0.0001714900000000, -0.0007471100000000, -0.0000192900000000 ] - [ -0.0110593200000000, 0.0023612500000000, -0.0011366500000000 ] - [ -0.0000835400000000, -0.0003633000000000, -0.0001674600000000 ] - [ -0.0000083100000000, 0.0002853100000000, -0.0001674700000000 ] - [ -0.0000199400000000, -0.0000555000000000, 0.0000496700000000 ] - [ -0.0000155900000000, -0.0000138600000000, -0.0000172300000000 ] - [ 0.0000112400000000, -0.0000421700000000, -0.0000044100000000 ] - [ -0.0003895500000000, 0.0008782900000000, 0.0000507000000000 ] - [ 0.0000923400000000, -0.0003092800000000, -0.0001870400000000 ] - [ 0.0014382500000000, -0.0001384000000000, 0.0003326200000000 ] - [ 0.0005182600000000, 0.0011259400000000, 0.0010009700000000 ] - [ 0.0000600300000000, 0.0003531600000000, 0.0001697700000000 ] - [ 0.0000001500000000, 0.0002882500000000, 0.0001979700000000 ] - [ 0.0000335700000000, -0.0002532700000000, 0.0001075200000000 ] - [ 0.0004352800000000, 0.0000004000000000, 0.0000046700000000 ] - [ -0.0005732700000000, -0.0000018400000000, -0.0000067800000000 ] - [ -0.0003738700000000, 0.0000191400000000, -0.0000251400000000 ] - [ 0.0004857100000000, -0.0000028700000000, 0.0000104600000000 ] - [ 0.0001865600000000, 0.0001846100000000, -0.0001770400000000 ] - [ -0.0004442900000000, -0.0017578700000000, 0.0001406900000000 ] - [ 0.0000326900000000, 0.0003796300000000, 0.0000677400000000 ] - [ -0.0014265500000000, 0.0018584900000000, -0.0000937000000000 ] - [ -0.0001484100000000, 0.0007164200000000, 0.0000359400000000 ] - [ 0.0002017300000000, -0.0007757600000000, -0.0001016700000000 ] - [ 0.0001431900000000, 0.0007810700000000, 0.0000166700000000 ] - [ -0.0001190900000000, -0.0007376500000000, -0.0000423900000000 ] - [ 0.0000788800000000, -0.0007378300000000, -0.0000615000000000 ] - [ -0.0000877200000000, 0.0007989100000000, -0.0000225800000000 ] - [ -0.0001054800000000, -0.0007254900000000, -0.0000304400000000 ] - [ 0.0000425600000000, 0.0007173900000000, 0.0001311300000000 ] - [ 0.0004574300000000, 0.0000042000000000, -0.0001605700000000 ] - [ -0.0035286400000000, -0.0024603900000000, -0.0016069600000000 ] - [ 0.0004545300000000, -0.0002836100000000, -0.0005445000000000 ] - [ 0.0001305900000000, 0.0000967900000000, -0.0006710300000000 ] - [ 0.0001495900000000, -0.0000217500000000, 0.0006787800000000 ] - [ 0.0001125600000000, 0.0001226600000000, 0.0007612000000000 ] - [ 0.0004339800000000, -0.0009371400000000, 0.0002618900000000 ] - [ -0.0023135500000000, 0.0011602700000000, 0.0004197000000000 ] - [ 0.0004909800000000, -0.0007312900000000, -0.0002915600000000 ] - [ 0.0003945000000000, 0.0008676300000000, -0.0003332000000000 ] - [ 0.0004993000000000, 0.0009866100000000, 0.0002932200000000 ] - [ -0.0018407600000000, -0.0001492900000000, -0.0007323100000000 ] - [ -0.0091648700000000, 0.0063883500000000, -0.0106026700000000 ] - [ 0.0000426600000000, -0.0012074000000000, 0.0004274100000000 ] - [ -0.0000891300000000, -0.0000930600000000, -0.0009023700000000 ] - [ 0.0008633800000000, -0.0009155600000000, 0.0000927700000000 ] - [ -0.0305198800000000, -0.0051004800000000, -0.0290977600000000 ] - [ -0.0003736500000000, -0.0000341300000000, 0.0011545900000000 ] - [ 0.0000711300000000, -0.0008168200000000, 0.0002394500000000 ] - [ -0.0000198300000000, 0.0008580400000000, -0.0001324200000000 ] - [ -0.0001883300000000, -0.0007982700000000, -0.0001122200000000 ] - [ -0.0001610500000000, 0.0005231100000000, -0.0002990000000000 ] - [ -0.0001774400000000, 0.0008744600000000, -0.0003122400000000 ] - [ 0.0002648300000000, -0.0008627300000000, -0.0000484800000000 ] - [ 0.0003584700000000, 0.0009862200000000, 0.0000604800000000 ] - [ -0.0001258200000000, -0.0008342100000000, 0.0002658900000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000379700000000, 0.0000257400000000, 0.0000360600000000 ] - [ 0.0000001100000000, -0.0000165400000000, -0.0000038600000000 ] - [ 0.0000211500000000, -0.0000346500000000, 0.0000329300000000 ] - [ -0.0003220600000000, 0.0001842200000000, -0.0014344900000000 ] - [ 0.0037472900000000, 0.0050842900000000, 0.0003572600000000 ] - [ 0.0000536300000000, -0.0000627000000000, -0.0000808000000000 ] - [ -0.0000804600000000, -0.0000986000000000, -0.0000455100000000 ] - [ -0.0001090200000000, 0.0000125900000000, 0.0001100700000000 ] - [ 0.0000646700000000, -0.0003885000000000, -0.0001639100000000 ] - [ -0.0000349800000000, 0.0003877000000000, -0.0001763100000000 ] - [ -0.0000532200000000, -0.0003440400000000, 0.0001866800000000 ] - [ 0.0000446000000000, 0.0003087400000000, 0.0001628700000000 ] - [ -0.0000666300000000, 0.0003507300000000, 0.0001557600000000 ] - [ 0.0000287400000000, -0.0002946200000000, 0.0002053100000000 ] - [ 0.0006276000000000, 0.0001283500000000, 0.0007846100000000 ] - [ 0.0014726200000000, 0.0001118300000000, -0.0027336000000000 ] - [ -0.0004227800000000, 0.0000001100000000, 0.0000003700000000 ] - [ 0.0003316100000000, -0.0000706600000000, 0.0000232700000000 ] - [ 0.0000090500000000, 0.0002920700000000, -0.0001547300000000 ] - [ 0.0000239900000000, -0.0003330300000000, -0.0000941600000000 ] - [ -0.0000030000000000, 0.0002905700000000, 0.0001347200000000 ] - [ -0.0000036900000000, -0.0002360300000000, 0.0001785800000000 ] - [ -0.0047959000000000, -0.0626588600000000, 0.0210069200000000 ] - [ 0.0001349100000000, -0.0007603700000000, -0.0000293600000000 ] - [ -0.0001650000000000, 0.0004719200000000, -0.0003195900000000 ] - [ -0.0001238700000000, -0.0009892800000000, -0.0000706500000000 ] - [ -0.0000954000000000, -0.0005288600000000, -0.0003764400000000 ] - [ -0.0001234200000000, 0.0007091900000000, -0.0000829900000000 ] - [ -0.0001096700000000, -0.0007624400000000, 0.0000152000000000 ] - [ 0.0017518800000000, -0.0000844200000000, 0.0002002200000000 ] - [ -0.0000316900000000, -0.0003510500000000, -0.0001883900000000 ] - [ 0.0001056300000000, 0.0004970200000000, -0.0001650600000000 ] - [ 0.0000958400000000, 0.0000502900000000, 0.0000620200000000 ] - [ 0.0000250600000000, -0.0000157300000000, -0.0000330700000000 ] - [ 0.0000059800000000, 0.0000437400000000, -0.0000960200000000 ] - [ -0.0006916700000000, 0.0012702000000000, 0.0001681800000000 ] - [ 0.0000300900000000, -0.0003204100000000, -0.0002066700000000 ] - [ 0.0005572800000000, 0.0025350700000000, 0.0064014700000000 ] - [ -0.0001459300000000, 0.0047380500000000, -0.0021562400000000 ] - [ 0.0000585800000000, 0.0004595600000000, 0.0001994300000000 ] - [ -0.0000614000000000, 0.0004663700000000, 0.0001886900000000 ] - [ -0.0001054400000000, -0.0005470900000000, 0.0000871000000000 ] - [ 0.0005357100000000, 0.0000754100000000, -0.0000516200000000 ] - [ -0.0004417300000000, 0.0000130100000000, 0.0000072600000000 ] - [ -0.0005099200000000, 0.0001290900000000, -0.0000333500000000 ] - [ 0.0004806000000000, -0.0000001900000000, 0.0000165100000000 ] - [ 0.0000898000000000, -0.0000051400000000, -0.0001020900000000 ] - [ 0.0015712400000000, 0.0032279200000000, -0.0011984200000000 ] - [ -0.0000269100000000, 0.0004743200000000, -0.0000409200000000 ] - [ -0.0044090600000000, 0.0061078900000000, 0.0006284900000000 ] - [ -0.0000861100000000, 0.0007437100000000, 0.0000617200000000 ] - [ 0.0001498500000000, -0.0006617100000000, -0.0000292900000000 ] - [ 0.0001418700000000, 0.0011008000000000, 0.0000368000000000 ] - [ -0.0001082800000000, -0.0007206200000000, -0.0000444100000000 ] - [ 0.0001051200000000, -0.0007128400000000, -0.0000648900000000 ] - [ -0.0001635800000000, 0.0010441900000000, 0.0000828100000000 ] - [ -0.0001006300000000, -0.0005704700000000, 0.0000447500000000 ] - [ 0.0000876700000000, 0.0008117500000000, 0.0000208100000000 ] - [ 0.0002835200000000, 0.0014088700000000, -0.0018351600000000 ] - [ 0.0002127200000000, -0.0003449500000000, 0.0010761900000000 ] - [ 0.0000917400000000, -0.0001127500000000, -0.0005958400000000 ] - [ 0.0000493100000000, 0.0000517500000000, -0.0007508500000000 ] - [ -0.0001107400000000, -0.0001466400000000, 0.0006634400000000 ] - [ -0.0000568000000000, 0.0000216500000000, 0.0007737000000000 ] - [ 0.0001522000000000, -0.0009035000000000, 0.0002196400000000 ] - [ -0.0010549100000000, 0.0018611200000000, -0.0003061600000000 ] - [ 0.0013098000000000, -0.0016679000000000, 0.0017797200000000 ] - [ 0.0001759200000000, 0.0010007400000000, -0.0001730800000000 ] - [ -0.0004680200000000, 0.0014398300000000, -0.0005346500000000 ] - [ -0.0005228600000000, 0.0003671800000000, -0.0008948300000000 ] - [ -0.0029835100000000, 0.0312279900000000, -0.0229685500000000 ] - [ 0.0000792700000000, -0.0009200800000000, 0.0002955500000000 ] - [ -0.0000774700000000, -0.0006536500000000, -0.0013903200000000 ] - [ 0.0000368500000000, -0.0002933300000000, -0.0007976500000000 ] - [ 0.0043523300000000, 0.0092782000000000, 0.0021800500000000 ] - [ -0.0003399100000000, -0.0000355200000000, 0.0010554000000000 ] - [ 0.0001911700000000, -0.0011187300000000, 0.0001640300000000 ] - [ 0.0000594500000000, 0.0007071100000000, -0.0001073100000000 ] - [ -0.0002237000000000, -0.0010308600000000, -0.0000685800000000 ] - [ 0.0005334700000000, -0.0001201800000000, 0.0002348000000000 ] - [ -0.0007968900000000, 0.0004832200000000, 0.0004097800000000 ] - [ 0.0001386200000000, -0.0008928700000000, -0.0000859200000000 ] - [ 0.0000872700000000, 0.0008397300000000, 0.0000423900000000 ] - [ -0.0001175400000000, -0.0010239900000000, 0.0001942200000000 ]- atom: 23 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000336500000000, -0.0000241300000000, -0.0000349500000000 ] - [ 0.0000007000000000, 0.0000305600000000, -0.0000043800000000 ] - [ -0.0000216900000000, 0.0000290700000000, -0.0000340300000000 ] - [ 0.0003207700000000, -0.0002118000000000, 0.0014365800000000 ] - [ -0.0036919800000000, -0.0049124800000000, -0.0003641400000000 ] - [ -0.0000600800000000, -0.0000091600000000, 0.0000835400000000 ] - [ 0.0000744800000000, 0.0000244300000000, 0.0000412200000000 ] - [ 0.0001112400000000, 0.0000494800000000, -0.0001106900000000 ] - [ 0.0000156000000000, -0.0003039000000000, -0.0001991800000000 ] - [ -0.0000572200000000, 0.0003126100000000, -0.0001767300000000 ] - [ -0.0000242400000000, -0.0003488600000000, 0.0001812100000000 ] - [ 0.0000506300000000, 0.0003903700000000, 0.0001889300000000 ] - [ -0.0000258200000000, 0.0003597900000000, 0.0002027200000000 ] - [ 0.0000469400000000, -0.0004030900000000, 0.0001660600000000 ] - [ 0.0002391500000000, -0.0001340700000000, -0.0007774300000000 ] - [ -0.0023397900000000, -0.0001250000000000, 0.0027370200000000 ] - [ -0.0004659600000000, -0.0000011200000000, -0.0000032400000000 ] - [ 0.0005588700000000, 0.0000711700000000, -0.0000162100000000 ] - [ -0.0000169400000000, 0.0002576200000000, -0.0001544700000000 ] - [ -0.0000136800000000, -0.0002123200000000, -0.0002199400000000 ] - [ 0.0000099300000000, 0.0002581300000000, 0.0001751900000000 ] - [ -0.0000000900000000, -0.0003054500000000, 0.0001379800000000 ] - [ 0.0047014500000000, 0.0625988800000000, -0.0195809400000000 ] - [ 0.0000797100000000, -0.0007138500000000, 0.0001178400000000 ] - [ 0.0003801100000000, 0.0009906000000000, 0.0002354600000000 ] - [ -0.0000825200000000, -0.0004978000000000, -0.0000181300000000 ] - [ 0.0003056100000000, -0.0009582500000000, 0.0002926000000000 ] - [ -0.0001034000000000, 0.0007673600000000, 0.0000134400000000 ] - [ -0.0001033500000000, -0.0007225100000000, 0.0000650100000000 ] - [ -0.0014834900000000, 0.0015723800000000, -0.0001052000000000 ] - [ -0.0000456800000000, -0.0003544200000000, -0.0001834800000000 ] - [ -0.0000146600000000, 0.0002126000000000, -0.0001963900000000 ] - [ -0.0000960000000000, 0.0000206900000000, -0.0000610300000000 ] - [ -0.0000247800000000, -0.0000551500000000, 0.0000318100000000 ] - [ -0.0000029700000000, -0.0001115900000000, 0.0000974300000000 ] - [ 0.0007144700000000, -0.0012375500000000, -0.0001689500000000 ] - [ 0.0000499300000000, -0.0003767500000000, -0.0001584000000000 ] - [ -0.0006336900000000, -0.0018523500000000, -0.0068482100000000 ] - [ 0.0000482900000000, -0.0054175600000000, 0.0025178700000000 ] - [ 0.0000164700000000, 0.0002334000000000, 0.0001690600000000 ] - [ -0.0000133500000000, 0.0002300200000000, 0.0001845200000000 ] - [ 0.0001801600000000, -0.0001625300000000, 0.0002936900000000 ] - [ 0.0003411000000000, -0.0000730700000000, 0.0000500500000000 ] - [ -0.0004351000000000, -0.0000128500000000, -0.0000041500000000 ] - [ -0.0003724400000000, -0.0001276000000000, 0.0000349400000000 ] - [ 0.0004072300000000, -0.0000012100000000, -0.0000179400000000 ] - [ -0.0000887100000000, 0.0005535600000000, -0.0002073200000000 ] - [ -0.0016149900000000, -0.0038678600000000, 0.0009115000000000 ] - [ 0.0000308500000000, 0.0000801200000000, 0.0003492100000000 ] - [ 0.0043098600000000, -0.0065059300000000, -0.0003081500000000 ] - [ -0.0001401400000000, 0.0007253700000000, 0.0000154600000000 ] - [ 0.0000696600000000, -0.0008127700000000, 0.0001136300000000 ] - [ 0.0000693400000000, 0.0003796500000000, -0.0001233000000000 ] - [ -0.0001068800000000, -0.0007553400000000, -0.0000441800000000 ] - [ 0.0001071600000000, -0.0007735600000000, -0.0000172600000000 ] - [ -0.0000493400000000, 0.0004411600000000, -0.0001667600000000 ] - [ -0.0001159700000000, -0.0009090700000000, 0.0000381400000000 ] - [ 0.0001390300000000, 0.0006641100000000, 0.0000518300000000 ] - [ -0.0003675100000000, -0.0021376600000000, 0.0015043100000000 ] - [ -0.0001037100000000, 0.0010616200000000, -0.0014258300000000 ] - [ -0.0000849100000000, -0.0000308200000000, -0.0009034600000000 ] - [ -0.0000523500000000, 0.0000771600000000, -0.0007460100000000 ] - [ 0.0001073200000000, 0.0000053700000000, 0.0008474300000000 ] - [ 0.0000597600000000, 0.0000885400000000, 0.0007131800000000 ] - [ 0.0001360100000000, -0.0008404800000000, 0.0000096800000000 ] - [ 0.0007542800000000, -0.0000915300000000, 0.0005308500000000 ] - [ -0.0015842600000000, -0.0000692600000000, -0.0020199200000000 ] - [ 0.0001164600000000, 0.0007630500000000, -0.0000545300000000 ] - [ 0.0001964000000000, 0.0003255600000000, 0.0003194700000000 ] - [ 0.0007907600000000, -0.0021360100000000, 0.0006733800000000 ] - [ 0.0032325500000000, -0.0280617400000000, 0.0219274600000000 ] - [ -0.0003660600000000, -0.0008289800000000, -0.0000540100000000 ] - [ 0.0000706500000000, 0.0005302200000000, -0.0001118900000000 ] - [ -0.0000475500000000, 0.0004060100000000, -0.0007105100000000 ] - [ -0.0044270800000000, -0.0093665700000000, -0.0007456800000000 ] - [ 0.0003388700000000, 0.0001637300000000, 0.0004432900000000 ] - [ 0.0001105100000000, -0.0006442700000000, 0.0000798000000000 ] - [ -0.0003482500000000, 0.0010542600000000, 0.0003331700000000 ] - [ -0.0000828500000000, -0.0007174800000000, -0.0001747900000000 ] - [ -0.0002471300000000, 0.0018700500000000, -0.0004782900000000 ] - [ 0.0005082200000000, 0.0012749500000000, -0.0006602000000000 ] - [ 0.0001571500000000, -0.0008527700000000, -0.0001554500000000 ] - [ 0.0002070500000000, 0.0009295000000000, 0.0001898300000000 ] - [ -0.0001745000000000, -0.0007346100000000, 0.0000399800000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000858600000000, -0.0000228500000000, -0.0000954300000000 ] - [ -0.0000206200000000, 0.0000071100000000, 0.0000109100000000 ] - [ 0.0000316900000000, 0.0000517500000000, -0.0000495600000000 ] - [ 0.0017645700000000, -0.0012111700000000, 0.0018928900000000 ] - [ 0.0004968300000000, 0.0017419200000000, -0.0009620400000000 ] - [ -0.0004231800000000, 0.0000099900000000, 0.0003227800000000 ] - [ 0.0004036900000000, 0.0000221500000000, 0.0003072700000000 ] - [ 0.0003548300000000, 0.0000043000000000, -0.0002998600000000 ] - [ 0.0000750200000000, -0.0002439700000000, -0.0001411300000000 ] - [ -0.0000191800000000, 0.0003297400000000, -0.0001955700000000 ] - [ 0.0000305000000000, -0.0002216500000000, 0.0001986900000000 ] - [ 0.0000325300000000, 0.0003447400000000, 0.0002442300000000 ] - [ 0.0000922600000000, 0.0002642800000000, 0.0002477200000000 ] - [ 0.0000501400000000, -0.0003024300000000, 0.0001735200000000 ] - [ 0.0023097500000000, 0.0006312100000000, 0.0015725700000000 ] - [ -0.0026555200000000, -0.0011847700000000, 0.0053807800000000 ] - [ -0.0003266000000000, 0.0000094500000000, -0.0000059900000000 ] - [ 0.0004504600000000, -0.0000303000000000, -0.0002525800000000 ] - [ 0.0000012400000000, 0.0003189000000000, -0.0000995800000000 ] - [ 0.0001298400000000, -0.0001648500000000, -0.0001910600000000 ] - [ 0.0000509500000000, 0.0001747300000000, 0.0003348500000000 ] - [ 0.0000571200000000, -0.0003513000000000, 0.0000367400000000 ] - [ -0.0380171400000000, 0.0207502300000000, -0.0843823300000000 ] - [ 0.0000891900000000, -0.0006613900000000, 0.0002603500000000 ] - [ 0.0007925900000000, 0.0010191700000000, 0.0007723600000000 ] - [ 0.0000066600000000, -0.0007733300000000, 0.0001737400000000 ] - [ 0.0004786600000000, -0.0010685900000000, 0.0006367100000000 ] - [ 0.0000469200000000, 0.0007861100000000, 0.0000135500000000 ] - [ -0.0000292600000000, -0.0007112000000000, 0.0001552300000000 ] - [ -0.0010421600000000, 0.0008894700000000, -0.0023418800000000 ] - [ -0.0000052500000000, -0.0003308300000000, -0.0001950000000000 ] - [ 0.0000076100000000, 0.0002855200000000, -0.0002039900000000 ] - [ -0.0000492200000000, 0.0000855500000000, -0.0000979900000000 ] - [ 0.0000029800000000, -0.0000684400000000, 0.0000413200000000 ] - [ -0.0000430900000000, -0.0001221900000000, 0.0001307600000000 ] - [ 0.0003128000000000, -0.0005887300000000, -0.0001577000000000 ] - [ 0.0000411100000000, -0.0003693900000000, -0.0001722600000000 ] - [ -0.0003310300000000, 0.0032296400000000, 0.0063147500000000 ] - [ -0.0017394400000000, -0.0052738600000000, 0.0017961800000000 ] - [ 0.0000134100000000, 0.0003315200000000, 0.0002212000000000 ] - [ -0.0000537000000000, 0.0003693200000000, 0.0002063000000000 ] - [ 0.0000988500000000, -0.0003560800000000, -0.0000687400000000 ] - [ 0.0004278800000000, -0.0000404800000000, 0.0000459700000000 ] - [ -0.0002912600000000, -0.0000112400000000, 0.0000032800000000 ] - [ -0.0005085200000000, -0.0001146400000000, 0.0000781600000000 ] - [ 0.0003304200000000, -0.0000322700000000, -0.0000443200000000 ] - [ 0.0000358900000000, 0.0003902200000000, 0.0002717700000000 ] - [ -0.0004041300000000, -0.0008164000000000, 0.0001044900000000 ] - [ -0.0000253800000000, -0.0000119600000000, 0.0004476200000000 ] - [ -0.0006008600000000, 0.0011993100000000, -0.0011338400000000 ] - [ -0.0001145500000000, 0.0007597100000000, -0.0000129800000000 ] - [ -0.0000405800000000, -0.0006740600000000, 0.0003592100000000 ] - [ 0.0000449200000000, 0.0006595700000000, -0.0000406400000000 ] - [ -0.0000944700000000, -0.0007452900000000, -0.0000428000000000 ] - [ 0.0001170300000000, -0.0007632300000000, -0.0000275300000000 ] - [ -0.0000851400000000, 0.0006141200000000, -0.0000403400000000 ] - [ -0.0000316500000000, -0.0007403300000000, 0.0003385600000000 ] - [ 0.0002131100000000, 0.0007193100000000, -0.0000998800000000 ] - [ -0.0005601300000000, -0.0029467200000000, 0.0018362900000000 ] - [ 0.0032668000000000, 0.0048235100000000, 0.0016357500000000 ] - [ -0.0006030700000000, 0.0002681700000000, -0.0012847600000000 ] - [ -0.0000916600000000, 0.0000276100000000, -0.0008801600000000 ] - [ -0.0000237200000000, -0.0000686700000000, 0.0009594400000000 ] - [ 0.0000381300000000, 0.0000728800000000, 0.0006434100000000 ] - [ -0.0002022300000000, -0.0007204600000000, -0.0001970500000000 ] - [ 0.0006344900000000, 0.0000883200000000, 0.0026618200000000 ] - [ -0.0011211400000000, -0.0008313600000000, -0.0018368400000000 ] - [ -0.0000387100000000, 0.0006785100000000, 0.0000560500000000 ] - [ -0.0007413300000000, 0.0001640600000000, -0.0004871200000000 ] - [ -0.0003161900000000, -0.0008880400000000, 0.0019384600000000 ] - [ 0.0095415700000000, -0.0220045500000000, 0.0304702900000000 ] - [ -0.0002279800000000, -0.0005572100000000, -0.0005667800000000 ] - [ -0.0000299100000000, -0.0002567100000000, -0.0008829900000000 ] - [ -0.0005713900000000, 0.0010717200000000, -0.0024524900000000 ] - [ 0.0280318500000000, 0.0015241800000000, 0.0371067600000000 ] - [ 0.0005498700000000, 0.0002378100000000, -0.0001172800000000 ] - [ 0.0001833800000000, -0.0009082600000000, -0.0002109600000000 ] - [ -0.0005472900000000, 0.0010478500000000, 0.0007682900000000 ] - [ 0.0000486500000000, -0.0008153900000000, -0.0001897400000000 ] - [ 0.0004664100000000, 0.0019170100000000, -0.0003099900000000 ] - [ 0.0001736800000000, 0.0010870900000000, -0.0003087200000000 ] - [ 0.0000138800000000, -0.0009035300000000, -0.0002285100000000 ] - [ 0.0000016500000000, 0.0008293400000000, 0.0003107100000000 ] - [ -0.0002292700000000, -0.0009289900000000, -0.0001732800000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000853800000000, 0.0000044800000000, 0.0000653800000000 ] - [ 0.0000180700000000, -0.0000171400000000, -0.0000222100000000 ] - [ -0.0000349300000000, -0.0000543800000000, 0.0000465100000000 ] - [ -0.0018186800000000, 0.0012426300000000, -0.0019257400000000 ] - [ -0.0005069800000000, -0.0017037700000000, 0.0009592700000000 ] - [ 0.0004052500000000, -0.0000832900000000, -0.0003096400000000 ] - [ -0.0004032700000000, -0.0000973400000000, -0.0003090800000000 ] - [ -0.0003455000000000, 0.0000652400000000, 0.0002935200000000 ] - [ -0.0000044700000000, -0.0004572700000000, -0.0002403700000000 ] - [ -0.0000751000000000, 0.0003890100000000, -0.0001650900000000 ] - [ -0.0001078200000000, -0.0004691600000000, 0.0001651300000000 ] - [ 0.0000616400000000, 0.0003589400000000, 0.0001053800000000 ] - [ -0.0001820500000000, 0.0004402900000000, 0.0001051600000000 ] - [ 0.0000256800000000, -0.0003886900000000, 0.0001922400000000 ] - [ -0.0013719700000000, -0.0006057200000000, -0.0015377200000000 ] - [ 0.0018164500000000, 0.0012161200000000, -0.0054608400000000 ] - [ -0.0005547800000000, -0.0000073900000000, -0.0000009700000000 ] - [ 0.0004444000000000, 0.0000340400000000, 0.0002633000000000 ] - [ -0.0000018200000000, 0.0002416600000000, -0.0001909500000000 ] - [ -0.0001290800000000, -0.0003796100000000, -0.0001134000000000 ] - [ -0.0000473800000000, 0.0003605900000000, -0.0000165800000000 ] - [ -0.0000591800000000, -0.0001843500000000, 0.0002777300000000 ] - [ 0.0390035700000000, -0.0198192300000000, 0.0860327800000000 ] - [ 0.0001126300000000, -0.0008120300000000, -0.0001599500000000 ] - [ -0.0005685500000000, 0.0004592700000000, -0.0008357600000000 ] - [ -0.0002226300000000, -0.0007127600000000, -0.0002487500000000 ] - [ -0.0002655200000000, -0.0004019200000000, -0.0007260300000000 ] - [ -0.0002721900000000, 0.0006863600000000, -0.0000837100000000 ] - [ -0.0001690100000000, -0.0007659400000000, -0.0000588800000000 ] - [ 0.0013097600000000, 0.0005973800000000, 0.0024307700000000 ] - [ -0.0000602700000000, -0.0003641000000000, -0.0001842800000000 ] - [ 0.0000870500000000, 0.0004327500000000, -0.0001566000000000 ] - [ 0.0000516400000000, -0.0000087500000000, 0.0000995400000000 ] - [ -0.0000038400000000, 0.0000029800000000, -0.0000411600000000 ] - [ 0.0000503400000000, 0.0000495900000000, -0.0001249300000000 ] - [ -0.0003143900000000, 0.0006608200000000, 0.0001544600000000 ] - [ 0.0000356500000000, -0.0003309600000000, -0.0001977400000000 ] - [ 0.0002602800000000, -0.0026120600000000, -0.0067964300000000 ] - [ 0.0016838100000000, 0.0046046400000000, -0.0014486500000000 ] - [ 0.0000572600000000, 0.0003701700000000, 0.0001538100000000 ] - [ -0.0000211600000000, 0.0003253100000000, 0.0001642700000000 ] - [ -0.0000176200000000, -0.0003529100000000, 0.0004437800000000 ] - [ 0.0004671200000000, 0.0000407700000000, -0.0000432500000000 ] - [ -0.0005973400000000, 0.0000072400000000, -0.0000111300000000 ] - [ -0.0003808000000000, 0.0001186200000000, -0.0000819500000000 ] - [ 0.0005609300000000, 0.0000297500000000, 0.0000386400000000 ] - [ -0.0000281900000000, 0.0001603100000000, -0.0005699300000000 ] - [ 0.0004135400000000, 0.0002763800000000, -0.0004071700000000 ] - [ 0.0000200300000000, 0.0005597400000000, -0.0001415300000000 ] - [ 0.0006127200000000, -0.0017878500000000, 0.0014266200000000 ] - [ -0.0001108400000000, 0.0007059800000000, 0.0000865600000000 ] - [ 0.0002510100000000, -0.0008083700000000, -0.0002763300000000 ] - [ 0.0001615700000000, 0.0008200900000000, -0.0000484200000000 ] - [ -0.0001193400000000, -0.0007378600000000, -0.0000366100000000 ] - [ 0.0000975500000000, -0.0007176600000000, -0.0000519800000000 ] - [ -0.0001247700000000, 0.0008695800000000, -0.0000460400000000 ] - [ -0.0001812500000000, -0.0007339300000000, -0.0002492000000000 ] - [ 0.0000137200000000, 0.0007512000000000, 0.0001693200000000 ] - [ 0.0004705100000000, 0.0021733300000000, -0.0021584300000000 ] - [ -0.0032114000000000, -0.0041808400000000, -0.0020310100000000 ] - [ 0.0006014900000000, -0.0004045300000000, -0.0002114700000000 ] - [ 0.0000962800000000, 0.0001119800000000, -0.0006221600000000 ] - [ 0.0000246100000000, -0.0000725500000000, 0.0005457100000000 ] - [ -0.0000357000000000, 0.0000528000000000, 0.0008481000000000 ] - [ 0.0004921800000000, -0.0010354300000000, 0.0004186000000000 ] - [ -0.0009367200000000, 0.0016750900000000, -0.0024414900000000 ] - [ 0.0008261000000000, -0.0009195700000000, 0.0016223600000000 ] - [ 0.0003327700000000, 0.0010748100000000, -0.0002843000000000 ] - [ 0.0004364200000000, 0.0015903200000000, 0.0002598100000000 ] - [ 0.0006093200000000, -0.0008632200000000, -0.0022702900000000 ] - [ -0.0094336200000000, 0.0246884100000000, -0.0307284900000000 ] - [ -0.0000650100000000, -0.0011945100000000, 0.0007818700000000 ] - [ 0.0000309900000000, 0.0001217500000000, -0.0006096000000000 ] - [ 0.0005603800000000, -0.0009526400000000, 0.0009714400000000 ] - [ -0.0291578600000000, -0.0019082000000000, -0.0363962300000000 ] - [ -0.0005397300000000, -0.0000951200000000, 0.0016070500000000 ] - [ 0.0001009700000000, -0.0008521000000000, 0.0004329500000000 ] - [ 0.0002563200000000, 0.0007062100000000, -0.0005314600000000 ] - [ -0.0003408200000000, -0.0009442800000000, -0.0000410000000000 ] - [ -0.0001708600000000, -0.0001480300000000, 0.0000885500000000 ] - [ -0.0004626600000000, 0.0006703500000000, 0.0000852500000000 ] - [ 0.0002836900000000, -0.0008561200000000, -0.0000073900000000 ] - [ 0.0002825300000000, 0.0009253500000000, -0.0000867800000000 ] - [ -0.0000564900000000, -0.0008307400000000, 0.0004032400000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0057561800000000, -0.0000849500000000, -0.0000638500000000 ] - [ -0.0000671700000000, -0.0000005600000000, -0.0000026500000000 ] - [ 0.0001568000000000, -0.0000041000000000, 0.0000046200000000 ] - [ 0.0001560300000000, 0.0000016300000000, 0.0000053600000000 ] - [ 0.0000607900000000, 0.0007987200000000, 0.0007173200000000 ] - [ -0.0001548700000000, 0.0011147700000000, 0.0002488100000000 ] - [ -0.0001391700000000, -0.0011907000000000, -0.0002369300000000 ] - [ 0.0000746000000000, -0.0007260200000000, -0.0007299100000000 ] - [ -0.0008215800000000, 0.0002029600000000, -0.0004234700000000 ] - [ -0.0000487500000000, 0.0004508200000000, -0.0002461700000000 ] - [ 0.0005042100000000, 0.0003136100000000, 0.0001860500000000 ] - [ 0.0298038100000000, 0.0239659500000000, -0.0152040300000000 ] - [ 0.0305759500000000, -0.0240607200000000, 0.0163990300000000 ] - [ 0.0005900700000000, -0.0009976700000000, 0.0001704600000000 ] - [ 0.0033945400000000, 0.0003665500000000, 0.0002185500000000 ] - [ -0.0010336100000000, -0.0000895100000000, 0.0000658400000000 ] - [ 0.0025982900000000, -0.0003248800000000, -0.0001995400000000 ] - [ -0.0001699200000000, 0.0000936200000000, -0.0000605800000000 ] - [ -0.0000090300000000, 0.0002763200000000, -0.0001596800000000 ] - [ 0.0004657300000000, -0.0002825100000000, -0.0001641200000000 ] - [ 0.0008495000000000, 0.0002582900000000, 0.0001591100000000 ] - [ 0.0038742900000000, -0.0002840700000000, 0.0001536100000000 ] - [ -0.0005556000000000, 0.0008301700000000, -0.0005564000000000 ] - [ -0.0007475500000000, -0.0006947100000000, 0.0006121600000000 ] - [ 0.0298211600000000, -0.0034335500000000, 0.0280252200000000 ] - [ -0.0002132300000000, -0.0006816100000000, -0.0000814800000000 ] - [ 0.0000063100000000, -0.0007902600000000, -0.0000097900000000 ] - [ 0.0304383000000000, 0.0053490200000000, -0.0291621300000000 ] - [ -0.0009813400000000, -0.0007748100000000, -0.0005226900000000 ] - [ -0.0003405000000000, 0.0006456300000000, 0.0006521900000000 ] - [ -0.0009209100000000, -0.0009034600000000, 0.0000633600000000 ] - [ 0.0000344200000000, 0.0002410900000000, -0.0001157800000000 ] - [ -0.0003119900000000, 0.0008700600000000, 0.0002336900000000 ] - [ -0.0000185000000000, 0.0000084500000000, 0.0000095100000000 ] - [ -0.0000250200000000, -0.0000776100000000, -0.0000127400000000 ] - [ -0.0003143900000000, -0.0007887300000000, -0.0002301600000000 ] - [ -0.0004297700000000, 0.0002225800000000, -0.0003495200000000 ] - [ -0.0001894900000000, 0.0004679300000000, -0.0001840700000000 ] - [ -0.0000776500000000, -0.0002707300000000, 0.0001713000000000 ] - [ -0.0000281700000000, 0.0003810500000000, 0.0001861800000000 ] - [ -0.0001117100000000, 0.0003179700000000, 0.0001814500000000 ] - [ 0.0000077700000000, -0.0004241900000000, 0.0001927000000000 ] - [ -0.0001036100000000, -0.0000294000000000, -0.0001102800000000 ] - [ -0.0000159000000000, 0.0000149900000000, -0.0000502900000000 ] - [ -0.0009709300000000, 0.0000273200000000, 0.0001144500000000 ] - [ 0.0008403000000000, -0.0000159100000000, 0.0000477700000000 ] - [ -0.0000928100000000, 0.0002720100000000, -0.0001640800000000 ] - [ -0.0002510400000000, -0.0002718300000000, -0.0001632500000000 ] - [ -0.0000463300000000, 0.0002760800000000, 0.0001577500000000 ] - [ -0.0001602200000000, -0.0002755800000000, 0.0001589300000000 ] - [ -0.0000209400000000, 0.0006613000000000, 0.0000128800000000 ] - [ -0.0000178800000000, -0.0006896400000000, 0.0001389000000000 ] - [ -0.0000398500000000, 0.0008475000000000, -0.0000704000000000 ] - [ 0.0002627800000000, -0.0003973000000000, -0.0005858100000000 ] - [ 0.0004846100000000, -0.0010725100000000, 0.0004960100000000 ] - [ -0.0002569600000000, 0.0006287900000000, -0.0000212600000000 ] - [ -0.0002364500000000, -0.0007916800000000, -0.0000506800000000 ] - [ 0.0001980000000000, 0.0008069700000000, 0.0000805200000000 ] - [ -0.0005050200000000, -0.0009040500000000, -0.0000148700000000 ] - [ -0.0001044400000000, 0.0002186000000000, -0.0001722700000000 ] - [ -0.1508872700000000, 0.0001507000000000, -0.0006163800000000 ] - [ -0.0020181900000000, 0.0000676400000000, -0.0007505000000000 ] - [ 0.0001479300000000, -0.0000661500000000, 0.0007525800000000 ] - [ 0.0095375300000000, 0.0000834400000000, 0.0007659900000000 ] - [ 0.0022138600000000, 0.0157543000000000, 0.0101851800000000 ] - [ 0.0002698200000000, 0.0016374100000000, -0.0001363400000000 ] - [ 0.0004863000000000, -0.0009126800000000, -0.0003148500000000 ] - [ 0.0023714400000000, 0.0171127600000000, 0.0105456600000000 ] - [ 0.0019910800000000, -0.0152368300000000, -0.0107688800000000 ] - [ 0.0007782900000000, -0.0008492800000000, 0.0000747600000000 ] - [ 0.0005708700000000, 0.0001273300000000, 0.0003793000000000 ] - [ 0.0018508200000000, -0.0174456800000000, -0.0098497400000000 ] - [ 0.0000359300000000, -0.0000624600000000, -0.0007505100000000 ] - [ -0.0000035300000000, 0.0000650500000000, -0.0007545300000000 ] - [ 0.0011417400000000, -0.0000652300000000, 0.0007426100000000 ] - [ 0.0009820500000000, 0.0000605100000000, 0.0007524300000000 ] - [ 0.0005027100000000, -0.0006830600000000, -0.0000925500000000 ] - [ -0.0016523200000000, 0.0020032100000000, 0.0002909300000000 ] - [ -0.0001468000000000, -0.0003537100000000, -0.0005381300000000 ] - [ 0.0013634900000000, 0.0016081400000000, -0.0003038200000000 ] - [ 0.0010808400000000, 0.0001418900000000, 0.0000643700000000 ] - [ 0.0001464000000000, -0.0014015600000000, 0.0002998900000000 ] - [ -0.0013874000000000, -0.0002547400000000, -0.0000591700000000 ] - [ 0.0002022800000000, -0.0010784700000000, 0.0003368500000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0695385600000000, 0.0417106700000000 ] - [ 0.0000000000000000, 0.0002224400000000, 0.0004104900000000 ] - [ 0.0000000000000000, 0.0000646100000000, 0.0000019000000000 ] - [ 0.0000000000000000, 0.0000248500000000, 0.0000189300000000 ] - [ 0.0005301300000000, -0.0002965500000000, 0.0007559300000000 ] - [ 0.0007275700000000, 0.0013297400000000, -0.0000163000000000 ] - [ -0.0007275700000000, 0.0013297400000000, -0.0000163000000000 ] - [ -0.0005301300000000, -0.0002965500000000, 0.0007559300000000 ] - [ 0.0013723700000000, -0.0023320100000000, 0.0005514700000000 ] - [ 0.0001970100000000, -0.0002281500000000, -0.0002131100000000 ] - [ 0.0003418100000000, 0.0003521000000000, -0.0003686300000000 ] - [ 0.0243170300000000, 0.0306978800000000, -0.0107043900000000 ] - [ -0.0243170300000000, 0.0306978800000000, -0.0107043900000000 ] - [ -0.0003418100000000, 0.0003521000000000, -0.0003686300000000 ] - [ -0.0004778700000000, 0.0014091000000000, 0.0006635500000000 ] - [ 0.0000144100000000, 0.0000593700000000, 0.0001386900000000 ] - [ 0.0004778700000000, 0.0014091000000000, 0.0006635500000000 ] - [ -0.0000144100000000, 0.0000593700000000, 0.0001386900000000 ] - [ 0.0000000000000000, -0.0000301600000000, -0.0003894900000000 ] - [ 0.0000000000000000, 0.0008550900000000, -0.0008591100000000 ] - [ 0.0000000000000000, 0.0022362800000000, 0.0005611100000000 ] - [ 0.0000000000000000, -0.0057321800000000, -0.0080347000000000 ] - [ 0.0000949100000000, 0.0007094600000000, 0.0003721100000000 ] - [ 0.0010989100000000, -0.0010947200000000, -0.0009808100000000 ] - [ -0.0047229100000000, 0.0100723900000000, -0.0017890500000000 ] - [ -0.0000566900000000, -0.0007726100000000, -0.0000281200000000 ] - [ 0.0000566900000000, -0.0007726100000000, -0.0000281200000000 ] - [ 0.0047229100000000, 0.0100723900000000, -0.0017890500000000 ] - [ -0.0010989100000000, -0.0010947200000000, -0.0009808100000000 ] - [ -0.0000949100000000, 0.0007094600000000, 0.0003721100000000 ] - [ -0.0013723700000000, -0.0023320100000000, 0.0005514700000000 ] - [ -0.0001970100000000, -0.0002281500000000, -0.0002131100000000 ] - [ 0.0007777000000000, 0.0001188500000000, 0.0002837700000000 ] - [ 0.0003079900000000, -0.0002121300000000, -0.0002182600000000 ] - [ -0.0003079900000000, -0.0002121300000000, -0.0002182600000000 ] - [ -0.0007777000000000, 0.0001188500000000, 0.0002837700000000 ] - [ 0.0001295400000000, -0.0005190200000000, -0.0000572900000000 ] - [ -0.0000997700000000, 0.0006114200000000, -0.0001961300000000 ] - [ -0.0000468400000000, -0.0006156500000000, 0.0002632300000000 ] - [ 0.0000029500000000, 0.0001405000000000, 0.0001728800000000 ] - [ -0.0000029500000000, 0.0001405000000000, 0.0001728800000000 ] - [ 0.0000468400000000, -0.0006156500000000, 0.0002632300000000 ] - [ 0.0007020300000000, 0.0000312200000000, 0.0000468800000000 ] - [ 0.0007547400000000, -0.0002353300000000, -0.0002573700000000 ] - [ -0.0007020300000000, 0.0000312200000000, 0.0000468800000000 ] - [ -0.0007547400000000, -0.0002353300000000, -0.0002573700000000 ] - [ 0.0000000000000000, 0.0005033400000000, 0.0000969400000000 ] - [ 0.0000000000000000, -0.0000945200000000, -0.0003525800000000 ] - [ 0.0000000000000000, 0.0000445100000000, 0.0003691400000000 ] - [ 0.0000000000000000, -0.0005225600000000, -0.0000319400000000 ] - [ -0.0000716400000000, 0.0001564600000000, -0.0001423700000000 ] - [ 0.0000834900000000, -0.0007550300000000, 0.0000800900000000 ] - [ 0.0001656900000000, 0.0006586100000000, -0.0000367000000000 ] - [ -0.0002240400000000, -0.0008403300000000, 0.0001378700000000 ] - [ 0.0002240400000000, -0.0008403300000000, 0.0001378700000000 ] - [ -0.0001656900000000, 0.0006586100000000, -0.0000367000000000 ] - [ -0.0000834900000000, -0.0007550300000000, 0.0000800900000000 ] - [ 0.0000716400000000, 0.0001564600000000, -0.0001423700000000 ] - [ -0.0001295400000000, -0.0005190200000000, -0.0000572900000000 ] - [ 0.0000997700000000, 0.0006114200000000, -0.0001961300000000 ] - [ 0.0000000000000000, -0.1785649700000000, -0.0193914000000000 ] - [ 0.0000000000000000, -0.0013803600000000, -0.0012769700000000 ] - [ 0.0000000000000000, 0.0011813100000000, 0.0007663900000000 ] - [ 0.0000000000000000, 0.0061891600000000, -0.0016792400000000 ] - [ 0.0112976600000000, -0.0100588300000000, 0.0049745700000000 ] - [ 0.0004600200000000, 0.0013139900000000, -0.0000858500000000 ] - [ 0.0001745500000000, -0.0011494500000000, -0.0001961100000000 ] - [ 0.0106910000000000, 0.0215094600000000, -0.0017663200000000 ] - [ -0.0106910000000000, 0.0215094600000000, -0.0017663200000000 ] - [ -0.0001745500000000, -0.0011494500000000, -0.0001961100000000 ] - [ -0.0004600200000000, 0.0013139900000000, -0.0000858500000000 ] - [ -0.0112976600000000, -0.0100588300000000, 0.0049745700000000 ] - [ 0.0000000000000000, 0.0003920800000000, -0.0007899200000000 ] - [ 0.0000000000000000, 0.0005483700000000, -0.0007104900000000 ] - [ 0.0000000000000000, -0.0007866400000000, 0.0003195700000000 ] - [ 0.0000000000000000, -0.0000663200000000, 0.0003423800000000 ] - [ 0.0004809500000000, -0.0006966700000000, 0.0000558600000000 ] - [ 0.0049982000000000, 0.0022123300000000, 0.0035508000000000 ] - [ 0.0005860400000000, -0.0001227400000000, -0.0003183900000000 ] - [ 0.0009294600000000, 0.0012348800000000, -0.0002133500000000 ] - [ -0.0009294600000000, 0.0012348800000000, -0.0002133500000000 ] - [ -0.0005860400000000, -0.0001227400000000, -0.0003183900000000 ] - [ -0.0049982000000000, 0.0022123300000000, 0.0035508000000000 ] - [ -0.0004809500000000, -0.0006966700000000, 0.0000558600000000 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0668799300000000, -0.0398075800000000 ] - [ 0.0000000000000000, -0.0002270900000000, -0.0004159300000000 ] - [ 0.0000000000000000, -0.0000619800000000, 0.0000008100000000 ] - [ 0.0000000000000000, -0.0000252000000000, -0.0000130600000000 ] - [ -0.0005501500000000, 0.0003528600000000, -0.0007707900000000 ] - [ -0.0007148200000000, -0.0013983100000000, 0.0000072600000000 ] - [ 0.0007148200000000, -0.0013983100000000, 0.0000072600000000 ] - [ 0.0005501500000000, 0.0003528600000000, -0.0007707900000000 ] - [ -0.0012741800000000, 0.0016292400000000, -0.0008936000000000 ] - [ -0.0002649500000000, 0.0009366400000000, -0.0001743100000000 ] - [ -0.0004259700000000, -0.0010589500000000, 0.0007443100000000 ] - [ -0.0247198200000000, -0.0301366700000000, 0.0113844600000000 ] - [ 0.0247198200000000, -0.0301366700000000, 0.0113844600000000 ] - [ 0.0004259700000000, -0.0010589500000000, 0.0007443100000000 ] - [ 0.0013507600000000, -0.0014285200000000, -0.0006433700000000 ] - [ -0.0009112200000000, -0.0000592000000000, -0.0001394600000000 ] - [ -0.0013507600000000, -0.0014285200000000, -0.0006433700000000 ] - [ 0.0009112200000000, -0.0000592000000000, -0.0001394600000000 ] - [ 0.0000000000000000, 0.0006013400000000, 0.0001047200000000 ] - [ 0.0000000000000000, -0.0013426800000000, 0.0005217300000000 ] - [ 0.0000000000000000, -0.0016948500000000, -0.0002582100000000 ] - [ 0.0000000000000000, 0.0050732800000000, 0.0083330500000000 ] - [ -0.0003070700000000, 0.0007766500000000, -0.0002920100000000 ] - [ -0.0008883900000000, -0.0003931400000000, 0.0010640000000000 ] - [ 0.0049005700000000, -0.0085735200000000, 0.0016488900000000 ] - [ -0.0001644700000000, -0.0007063600000000, -0.0000506400000000 ] - [ 0.0001644700000000, -0.0007063600000000, -0.0000506400000000 ] - [ -0.0049005700000000, -0.0085735200000000, 0.0016488900000000 ] - [ 0.0008883900000000, -0.0003931400000000, 0.0010640000000000 ] - [ 0.0003070700000000, 0.0007766500000000, -0.0002920100000000 ] - [ 0.0012741800000000, 0.0016292400000000, -0.0008936000000000 ] - [ 0.0002649500000000, 0.0009366400000000, -0.0001743100000000 ] - [ -0.0007909200000000, -0.0000521600000000, -0.0002890000000000 ] - [ -0.0003132200000000, 0.0001491100000000, 0.0002216600000000 ] - [ 0.0003132200000000, 0.0001491100000000, 0.0002216600000000 ] - [ 0.0007909200000000, -0.0000521600000000, -0.0002890000000000 ] - [ -0.0000573800000000, -0.0001709500000000, -0.0003120100000000 ] - [ 0.0000253100000000, 0.0000851300000000, -0.0001770300000000 ] - [ -0.0000386500000000, -0.0000921600000000, 0.0001009300000000 ] - [ 0.0000885500000000, 0.0005736500000000, 0.0001897800000000 ] - [ -0.0000885500000000, 0.0005736500000000, 0.0001897800000000 ] - [ 0.0000386500000000, -0.0000921600000000, 0.0001009300000000 ] - [ 0.0001787800000000, -0.0000363700000000, -0.0000433600000000 ] - [ -0.0016573200000000, 0.0002328600000000, 0.0002512800000000 ] - [ -0.0001787800000000, -0.0000363700000000, -0.0000433600000000 ] - [ 0.0016573200000000, 0.0002328600000000, 0.0002512800000000 ] - [ 0.0000000000000000, 0.0000469300000000, -0.0004090500000000 ] - [ 0.0000000000000000, -0.0004574200000000, 0.0000399500000000 ] - [ 0.0000000000000000, 0.0005065200000000, -0.0000687300000000 ] - [ 0.0000000000000000, -0.0000220300000000, 0.0003388000000000 ] - [ -0.0001282000000000, 0.0013348800000000, 0.0002355500000000 ] - [ 0.0001249000000000, -0.0007340400000000, 0.0000052900000000 ] - [ 0.0000598400000000, 0.0008110500000000, -0.0000370700000000 ] - [ 0.0000094300000000, -0.0006506100000000, -0.0002145800000000 ] - [ -0.0000094300000000, -0.0006506100000000, -0.0002145800000000 ] - [ -0.0000598400000000, 0.0008110500000000, -0.0000370700000000 ] - [ -0.0001249000000000, -0.0007340400000000, 0.0000052900000000 ] - [ 0.0001282000000000, 0.0013348800000000, 0.0002355500000000 ] - [ 0.0000573800000000, -0.0001709500000000, -0.0003120100000000 ] - [ -0.0000253100000000, 0.0000851300000000, -0.0001770300000000 ] - [ 0.0000000000000000, 0.1748103600000000, 0.0150130700000000 ] - [ 0.0000000000000000, 0.0015093800000000, -0.0002146700000000 ] - [ 0.0000000000000000, -0.0013175900000000, 0.0007305700000000 ] - [ 0.0000000000000000, -0.0058971100000000, 0.0032629200000000 ] - [ -0.0109489200000000, 0.0083821000000000, -0.0046251200000000 ] - [ -0.0007552800000000, 0.0004404700000000, 0.0003219400000000 ] - [ -0.0004678600000000, -0.0006026500000000, -0.0000200100000000 ] - [ -0.0101715100000000, -0.0192186700000000, 0.0015795400000000 ] - [ 0.0101715100000000, -0.0192186700000000, 0.0015795400000000 ] - [ 0.0004678600000000, -0.0006026500000000, -0.0000200100000000 ] - [ 0.0007552800000000, 0.0004404700000000, 0.0003219400000000 ] - [ 0.0109489200000000, 0.0083821000000000, -0.0046251200000000 ] - [ 0.0000000000000000, -0.0005500500000000, -0.0007217400000000 ] - [ 0.0000000000000000, -0.0004036800000000, -0.0007876600000000 ] - [ 0.0000000000000000, 0.0006641400000000, 0.0011872800000000 ] - [ 0.0000000000000000, 0.0001931900000000, 0.0011583800000000 ] - [ -0.0001888200000000, -0.0010561700000000, 0.0001859100000000 ] - [ -0.0053279100000000, -0.0004702400000000, -0.0033191500000000 ] - [ -0.0008888900000000, -0.0016554800000000, 0.0000760800000000 ] - [ -0.0006438500000000, 0.0005267700000000, -0.0000127000000000 ] - [ 0.0006438500000000, 0.0005267700000000, -0.0000127000000000 ] - [ 0.0008888900000000, -0.0016554800000000, 0.0000760800000000 ] - [ 0.0053279100000000, -0.0004702400000000, -0.0033191500000000 ] - [ 0.0001888200000000, -0.0010561700000000, 0.0001859100000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0407614900000000, 0.0318238900000000 ] - [ 0.0000000000000000, 0.0001213200000000, 0.0002799500000000 ] - [ 0.0000000000000000, -0.0000624600000000, 0.0000121700000000 ] - [ 0.0000000000000000, -0.0000098400000000, 0.0000835900000000 ] - [ 0.0008358700000000, 0.0011007100000000, 0.0010336700000000 ] - [ 0.0003728800000000, -0.0003493700000000, -0.0008158800000000 ] - [ -0.0003728800000000, -0.0003493700000000, -0.0008158800000000 ] - [ -0.0008358700000000, 0.0011007100000000, 0.0010336700000000 ] - [ 0.0005573700000000, -0.0005930100000000, -0.0003159300000000 ] - [ -0.0000204400000000, 0.0003159700000000, -0.0003291900000000 ] - [ -0.0004484000000000, -0.0009406400000000, -0.0002321100000000 ] - [ -0.0164241600000000, -0.0107722400000000, 0.0154160600000000 ] - [ 0.0164241600000000, -0.0107722400000000, 0.0154160600000000 ] - [ 0.0004484000000000, -0.0009406400000000, -0.0002321100000000 ] - [ -0.0000533100000000, 0.0006895100000000, 0.0007343200000000 ] - [ -0.0008307500000000, -0.0000889100000000, 0.0001713600000000 ] - [ 0.0000533100000000, 0.0006895100000000, 0.0007343200000000 ] - [ 0.0008307500000000, -0.0000889100000000, 0.0001713600000000 ] - [ 0.0000000000000000, 0.0002087900000000, -0.0003171400000000 ] - [ 0.0000000000000000, 0.0001442500000000, 0.0015200700000000 ] - [ 0.0000000000000000, -0.0001961400000000, 0.0020482800000000 ] - [ 0.0000000000000000, -0.0057314700000000, -0.0041209400000000 ] - [ -0.0003260200000000, 0.0008978200000000, -0.0004906200000000 ] - [ 0.0009737700000000, -0.0006756200000000, -0.0016816300000000 ] - [ 0.0288880100000000, -0.0005487700000000, 0.0363638500000000 ] - [ -0.0001024700000000, -0.0007090800000000, -0.0001485900000000 ] - [ 0.0001024700000000, -0.0007090800000000, -0.0001485900000000 ] - [ -0.0288880100000000, -0.0005487700000000, 0.0363638500000000 ] - [ -0.0009737700000000, -0.0006756200000000, -0.0016816300000000 ] - [ 0.0003260200000000, 0.0008978200000000, -0.0004906200000000 ] - [ -0.0005573700000000, -0.0005930100000000, -0.0003159300000000 ] - [ 0.0000204400000000, 0.0003159700000000, -0.0003291900000000 ] - [ 0.0006904400000000, -0.0000591700000000, 0.0007196000000000 ] - [ 0.0002708500000000, -0.0000546200000000, -0.0002842800000000 ] - [ -0.0002708500000000, -0.0000546200000000, -0.0002842800000000 ] - [ -0.0006904400000000, -0.0000591700000000, 0.0007196000000000 ] - [ -0.0001538500000000, 0.0002659300000000, -0.0002402300000000 ] - [ 0.0000313500000000, 0.0003221100000000, -0.0002769000000000 ] - [ -0.0000383200000000, -0.0002752400000000, 0.0001848000000000 ] - [ 0.0000057100000000, 0.0003818900000000, 0.0001941900000000 ] - [ -0.0000057100000000, 0.0003818900000000, 0.0001941900000000 ] - [ 0.0000383200000000, -0.0002752400000000, 0.0001848000000000 ] - [ 0.0000141500000000, -0.0000556300000000, -0.0000293900000000 ] - [ 0.0000646600000000, -0.0002187000000000, -0.0001852800000000 ] - [ -0.0000141500000000, -0.0000556300000000, -0.0000293900000000 ] - [ -0.0000646600000000, -0.0002187000000000, -0.0001852800000000 ] - [ 0.0000000000000000, 0.0000679800000000, -0.0004491600000000 ] - [ 0.0000000000000000, -0.0004126600000000, 0.0001356500000000 ] - [ 0.0000000000000000, 0.0004464600000000, -0.0000213500000000 ] - [ 0.0000000000000000, -0.0000736300000000, 0.0002990700000000 ] - [ 0.0000507800000000, 0.0001145800000000, -0.0000863400000000 ] - [ 0.0001964300000000, -0.0007377800000000, -0.0000868000000000 ] - [ 0.0001830000000000, 0.0008274700000000, 0.0001583500000000 ] - [ 0.0002878500000000, -0.0004291300000000, -0.0009016000000000 ] - [ -0.0002878500000000, -0.0004291300000000, -0.0009016000000000 ] - [ -0.0001830000000000, 0.0008274700000000, 0.0001583500000000 ] - [ -0.0001964300000000, -0.0007377800000000, -0.0000868000000000 ] - [ -0.0000507800000000, 0.0001145800000000, -0.0000863400000000 ] - [ 0.0001538500000000, 0.0002659300000000, -0.0002402300000000 ] - [ -0.0000313500000000, 0.0003221100000000, -0.0002769000000000 ] - [ 0.0000000000000000, -0.0180604300000000, -0.1626731000000000 ] - [ 0.0000000000000000, 0.0005924400000000, 0.0014043900000000 ] - [ 0.0000000000000000, -0.0000822300000000, 0.0007978400000000 ] - [ 0.0000000000000000, -0.0023626200000000, 0.0085894100000000 ] - [ 0.0064101400000000, 0.0108634000000000, 0.0189526900000000 ] - [ -0.0004134800000000, 0.0000672800000000, -0.0000349700000000 ] - [ -0.0001745400000000, -0.0004558500000000, 0.0005377900000000 ] - [ 0.0075088900000000, -0.0076500200000000, -0.0110003000000000 ] - [ -0.0075088900000000, -0.0076500200000000, -0.0110003000000000 ] - [ 0.0001745400000000, -0.0004558500000000, 0.0005377900000000 ] - [ 0.0004134800000000, 0.0000672800000000, -0.0000349700000000 ] - [ -0.0064101400000000, 0.0108634000000000, 0.0189526900000000 ] - [ 0.0000000000000000, -0.0000964000000000, -0.0010355800000000 ] - [ 0.0000000000000000, 0.0000286600000000, -0.0006232700000000 ] - [ 0.0000000000000000, 0.0003521200000000, 0.0013890000000000 ] - [ 0.0000000000000000, -0.0003362700000000, 0.0015859600000000 ] - [ -0.0000311000000000, -0.0011073000000000, 0.0006177600000000 ] - [ 0.0028338300000000, 0.0028925000000000, 0.0024584400000000 ] - [ 0.0003189100000000, -0.0013377200000000, 0.0004398500000000 ] - [ 0.0001566400000000, 0.0006699600000000, -0.0012070400000000 ] - [ -0.0001566400000000, 0.0006699600000000, -0.0012070400000000 ] - [ -0.0003189100000000, -0.0013377200000000, 0.0004398500000000 ] - [ -0.0028338300000000, 0.0028925000000000, 0.0024584400000000 ] - [ 0.0000311000000000, -0.0011073000000000, 0.0006177600000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0396335900000000, -0.0312863200000000 ] - [ 0.0000000000000000, -0.0001197600000000, -0.0002710500000000 ] - [ 0.0000000000000000, 0.0000577900000000, -0.0000176000000000 ] - [ 0.0000000000000000, 0.0000194300000000, -0.0000829700000000 ] - [ -0.0008330400000000, -0.0010303300000000, -0.0010350800000000 ] - [ -0.0003957000000000, 0.0002696800000000, 0.0008309600000000 ] - [ 0.0003957000000000, 0.0002696800000000, 0.0008309600000000 ] - [ 0.0008330400000000, -0.0010303300000000, -0.0010350800000000 ] - [ -0.0004758500000000, -0.0001059900000000, -0.0000524300000000 ] - [ -0.0000554700000000, 0.0003683600000000, -0.0000411000000000 ] - [ 0.0003711600000000, 0.0002521700000000, 0.0006084700000000 ] - [ 0.0159636000000000, 0.0110874700000000, -0.0147424700000000 ] - [ -0.0159636000000000, 0.0110874700000000, -0.0147424700000000 ] - [ -0.0003711600000000, 0.0002521700000000, 0.0006084700000000 ] - [ 0.0009173200000000, -0.0006903200000000, -0.0007680100000000 ] - [ -0.0000320600000000, 0.0000917100000000, -0.0001626500000000 ] - [ -0.0009173200000000, -0.0006903200000000, -0.0007680100000000 ] - [ 0.0000320600000000, 0.0000917100000000, -0.0001626500000000 ] - [ 0.0000000000000000, 0.0003438200000000, -0.0000028900000000 ] - [ 0.0000000000000000, -0.0006965100000000, -0.0018555300000000 ] - [ 0.0000000000000000, 0.0007437400000000, -0.0016114900000000 ] - [ 0.0000000000000000, 0.0051788900000000, 0.0043739400000000 ] - [ 0.0001130000000000, 0.0005862200000000, 0.0005913800000000 ] - [ -0.0007318800000000, -0.0007763600000000, 0.0017583900000000 ] - [ -0.0296645000000000, 0.0023644500000000, -0.0371347900000000 ] - [ -0.0001142100000000, -0.0007706000000000, 0.0000527400000000 ] - [ 0.0001142100000000, -0.0007706000000000, 0.0000527400000000 ] - [ 0.0296645000000000, 0.0023644500000000, -0.0371347900000000 ] - [ 0.0007318800000000, -0.0007763600000000, 0.0017583900000000 ] - [ -0.0001130000000000, 0.0005862200000000, 0.0005913800000000 ] - [ 0.0004758500000000, -0.0001059900000000, -0.0000524300000000 ] - [ 0.0000554700000000, 0.0003683600000000, -0.0000411000000000 ] - [ -0.0007010100000000, 0.0001330800000000, -0.0007247400000000 ] - [ -0.0002709300000000, -0.0000158900000000, 0.0002860900000000 ] - [ 0.0002709300000000, -0.0000158900000000, 0.0002860900000000 ] - [ 0.0007010100000000, 0.0001330800000000, -0.0007247400000000 ] - [ 0.0002378400000000, -0.0009533600000000, -0.0001224700000000 ] - [ -0.0001126700000000, 0.0003641200000000, -0.0000883200000000 ] - [ -0.0000418500000000, -0.0004184700000000, 0.0001862200000000 ] - [ 0.0000812000000000, 0.0003077400000000, 0.0001689300000000 ] - [ -0.0000812000000000, 0.0003077400000000, 0.0001689300000000 ] - [ 0.0000418500000000, -0.0004184700000000, 0.0001862200000000 ] - [ 0.0008488400000000, 0.0000571400000000, 0.0000301300000000 ] - [ -0.0009312700000000, 0.0002245300000000, 0.0001910800000000 ] - [ -0.0008488400000000, 0.0000571400000000, 0.0000301300000000 ] - [ 0.0009312700000000, 0.0002245300000000, 0.0001910800000000 ] - [ 0.0000000000000000, 0.0004836200000000, 0.0001289800000000 ] - [ 0.0000000000000000, -0.0001358700000000, -0.0004627700000000 ] - [ 0.0000000000000000, 0.0001044700000000, 0.0003459500000000 ] - [ 0.0000000000000000, -0.0004811800000000, 0.0000204100000000 ] - [ -0.0002640900000000, 0.0013830900000000, 0.0001851400000000 ] - [ 0.0000248300000000, -0.0007389600000000, 0.0001803900000000 ] - [ 0.0000379700000000, 0.0006474800000000, -0.0002526800000000 ] - [ -0.0005087300000000, -0.0010477900000000, 0.0008112600000000 ] - [ 0.0005087300000000, -0.0010477900000000, 0.0008112600000000 ] - [ -0.0000379700000000, 0.0006474800000000, -0.0002526800000000 ] - [ -0.0000248300000000, -0.0007389600000000, 0.0001803900000000 ] - [ 0.0002640900000000, 0.0013830900000000, 0.0001851400000000 ] - [ -0.0002378400000000, -0.0009533600000000, -0.0001224700000000 ] - [ 0.0001126700000000, 0.0003641200000000, -0.0000883200000000 ] - [ 0.0000000000000000, 0.0163180100000000, 0.1606511700000000 ] - [ 0.0000000000000000, -0.0004646300000000, -0.0029284900000000 ] - [ 0.0000000000000000, -0.0000476100000000, 0.0007025300000000 ] - [ 0.0000000000000000, 0.0025641900000000, -0.0070272200000000 ] - [ -0.0059409700000000, -0.0124210100000000, -0.0183534600000000 ] - [ 0.0001234900000000, 0.0016953400000000, 0.0002689200000000 ] - [ -0.0001232900000000, -0.0013089400000000, -0.0007921400000000 ] - [ -0.0072243600000000, 0.0094417600000000, 0.0107725000000000 ] - [ 0.0072243600000000, 0.0094417600000000, 0.0107725000000000 ] - [ 0.0001232900000000, -0.0013089400000000, -0.0007921400000000 ] - [ -0.0001234900000000, 0.0016953400000000, 0.0002689200000000 ] - [ 0.0059409700000000, -0.0124210100000000, -0.0183534600000000 ] - [ 0.0000000000000000, -0.0000230600000000, -0.0004633700000000 ] - [ 0.0000000000000000, 0.0001005600000000, -0.0008806800000000 ] - [ 0.0000000000000000, -0.0004972900000000, 0.0001092500000000 ] - [ 0.0000000000000000, 0.0004719900000000, -0.0000811100000000 ] - [ 0.0003369900000000, -0.0006543900000000, -0.0003733700000000 ] - [ -0.0031314100000000, -0.0011548000000000, -0.0022379500000000 ] - [ -0.0006135700000000, -0.0004142700000000, -0.0006881700000000 ] - [ 0.0001395900000000, 0.0010836300000000, 0.0009668600000000 ] - [ -0.0001395900000000, 0.0010836300000000, 0.0009668600000000 ] - [ 0.0006135700000000, -0.0004142700000000, -0.0006881700000000 ] - [ 0.0031314100000000, -0.0011548000000000, -0.0022379500000000 ] - [ -0.0003369900000000, -0.0006543900000000, -0.0003733700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0356872500000000, -0.0166181200000000, 0.0249718500000000 ] - [ 0.0000171800000000, -0.0001739300000000, 0.0001079300000000 ] - [ 0.0000765200000000, -0.0000239800000000, -0.0000239200000000 ] - [ 0.0001449500000000, 0.0001404300000000, 0.0002436100000000 ] - [ -0.0009486100000000, -0.0002653800000000, -0.0003812000000000 ] - [ -0.0013307900000000, 0.0002000100000000, 0.0007584800000000 ] - [ 0.0076158600000000, -0.0044619700000000, 0.0015352200000000 ] - [ 0.0026723600000000, -0.0007129200000000, 0.0000624200000000 ] - [ -0.0005573600000000, 0.0010958600000000, 0.0007546500000000 ] - [ 0.0000479600000000, 0.0003229900000000, -0.0002046400000000 ] - [ 0.0002359300000000, -0.0001659200000000, 0.0006322500000000 ] - [ 0.0019977100000000, 0.0014522200000000, 0.0007145800000000 ] - [ 0.0089445600000000, -0.0097043300000000, 0.0004010700000000 ] - [ 0.0000900900000000, -0.0011850400000000, 0.0008277800000000 ] - [ -0.0016121500000000, -0.0007429300000000, 0.0011261700000000 ] - [ -0.0012024000000000, -0.0000210200000000, -0.0000119700000000 ] - [ 0.0514881300000000, 0.0114066000000000, -0.0174509300000000 ] - [ -0.0000739100000000, -0.0004826900000000, -0.0006855600000000 ] - [ 0.0001263800000000, 0.0005883800000000, 0.0002870700000000 ] - [ 0.0004177500000000, 0.0001259800000000, -0.0005089100000000 ] - [ 0.0148698000000000, 0.0028987600000000, -0.0065225900000000 ] - [ 0.0002146900000000, -0.0007210800000000, -0.0000306300000000 ] - [ -0.0003963200000000, 0.0007407100000000, -0.0002998300000000 ] - [ 0.0022349700000000, -0.0016246100000000, -0.0007211900000000 ] - [ -0.0005311500000000, -0.0007218900000000, -0.0010189400000000 ] - [ -0.0003521700000000, -0.0007685300000000, 0.0001405300000000 ] - [ -0.0005435600000000, -0.0010699800000000, -0.0006420200000000 ] - [ 0.0019003100000000, 0.0000752900000000, 0.0004304000000000 ] - [ 0.0092207200000000, 0.0022480300000000, 0.0094698800000000 ] - [ -0.0000910500000000, 0.0005097100000000, 0.0001353400000000 ] - [ 0.0019716800000000, -0.0006207100000000, 0.0005029900000000 ] - [ -0.0000152200000000, 0.0002805500000000, -0.0002511700000000 ] - [ 0.0007125400000000, 0.0000819200000000, 0.0003497100000000 ] - [ 0.0006827800000000, -0.0000765800000000, -0.0003630500000000 ] - [ -0.0006147100000000, -0.0000499300000000, -0.0003016800000000 ] - [ -0.0006630000000000, -0.0000184700000000, 0.0003607800000000 ] - [ -0.0002000700000000, 0.0005211800000000, -0.0001554300000000 ] - [ -0.0003483800000000, 0.0006498200000000, -0.0000929200000000 ] - [ -0.0003742100000000, -0.0007083200000000, 0.0000367600000000 ] - [ -0.0000792400000000, 0.0001243100000000, 0.0001633100000000 ] - [ -0.0001770100000000, 0.0004156000000000, 0.0001057400000000 ] - [ 0.0001434900000000, -0.0006600300000000, 0.0000479000000000 ] - [ 0.0008463100000000, 0.0000291400000000, 0.0000140900000000 ] - [ 0.0000918500000000, -0.0000142400000000, 0.0000124600000000 ] - [ -0.0008842500000000, 0.0000079800000000, 0.0000052700000000 ] - [ 0.0000594700000000, -0.0000473900000000, 0.0000309000000000 ] - [ -0.0006639800000000, 0.0002118600000000, -0.0004067200000000 ] - [ -0.0001148400000000, 0.0000172600000000, -0.0003463100000000 ] - [ -0.0000937300000000, 0.0000772700000000, 0.0003927000000000 ] - [ -0.0000248800000000, -0.0004109100000000, 0.0000365100000000 ] - [ -0.0000332300000000, 0.0007815900000000, 0.0000907700000000 ] - [ -0.0000226000000000, -0.0005301700000000, 0.0004478100000000 ] - [ 0.0001517900000000, 0.0008089300000000, 0.0001477100000000 ] - [ 0.0002044400000000, -0.0011224200000000, -0.0003748000000000 ] - [ 0.0001375300000000, -0.0013895200000000, 0.0002706800000000 ] - [ -0.0002352300000000, 0.0007322000000000, 0.0000922900000000 ] - [ -0.0003232900000000, -0.0006735800000000, -0.0000994800000000 ] - [ 0.0000911700000000, 0.0007166500000000, 0.0001283100000000 ] - [ -0.0002281200000000, -0.0003346100000000, -0.0000541300000000 ] - [ -0.0008818800000000, 0.0002462800000000, -0.0010828000000000 ] - [ 0.0019552800000000, 0.0110801400000000, 0.0053536300000000 ] - [ -0.0015354800000000, 0.0052298700000000, -0.0037406500000000 ] - [ -0.0000030700000000, -0.0008063500000000, 0.0012199000000000 ] - [ 0.0020964400000000, -0.0103044600000000, -0.0066619100000000 ] - [ -0.1443516200000000, 0.0050586500000000, -0.0077798200000000 ] - [ -0.0005726000000000, 0.0018581800000000, 0.0003156400000000 ] - [ 0.0079292000000000, 0.0025817800000000, 0.0054741200000000 ] - [ -0.0225189000000000, 0.0038497700000000, -0.0043267600000000 ] - [ 0.0051225000000000, 0.0036082200000000, -0.0043232800000000 ] - [ 0.0016751200000000, -0.0013081300000000, -0.0007341400000000 ] - [ 0.0011954800000000, 0.0009876600000000, 0.0004148000000000 ] - [ 0.0171682000000000, -0.0023088900000000, 0.0016637200000000 ] - [ 0.0003548800000000, 0.0002778100000000, -0.0009326500000000 ] - [ 0.0004251600000000, 0.0006774800000000, -0.0004808700000000 ] - [ 0.0006354700000000, -0.0003856600000000, 0.0007228000000000 ] - [ 0.0012303800000000, -0.0007318800000000, 0.0007347900000000 ] - [ 0.0009748800000000, -0.0009255600000000, 0.0002242500000000 ] - [ 0.0004905700000000, 0.0012548800000000, -0.0001479100000000 ] - [ 0.0005889100000000, -0.0004604300000000, -0.0002315900000000 ] - [ 0.0010123400000000, 0.0009162400000000, -0.0002403100000000 ] - [ -0.0008482900000000, -0.0000887200000000, -0.0007630700000000 ] - [ -0.0008281200000000, -0.0009265800000000, 0.0002782500000000 ] - [ -0.0008192500000000, 0.0004447400000000, 0.0000930500000000 ] - [ -0.0008563000000000, -0.0009650700000000, 0.0000628800000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0367286700000000, 0.0172425000000000, -0.0259624600000000 ] - [ -0.0000158400000000, 0.0001762000000000, -0.0001108400000000 ] - [ -0.0000756600000000, 0.0000240800000000, 0.0000292400000000 ] - [ -0.0001458800000000, -0.0001361800000000, -0.0002390000000000 ] - [ 0.0009176200000000, 0.0003415400000000, 0.0003542800000000 ] - [ 0.0013043900000000, -0.0002750200000000, -0.0007241500000000 ] - [ -0.0071035400000000, 0.0041981900000000, -0.0011887500000000 ] - [ -0.0026823200000000, 0.0007804800000000, -0.0000533300000000 ] - [ 0.0006473300000000, -0.0017682800000000, -0.0011130700000000 ] - [ -0.0001334600000000, 0.0003662500000000, -0.0001596900000000 ] - [ -0.0003187900000000, -0.0005045000000000, -0.0002778900000000 ] - [ -0.0019348700000000, -0.0008034600000000, -0.0003882100000000 ] - [ -0.0090927800000000, 0.0106141600000000, 0.0001063500000000 ] - [ -0.0000009700000000, 0.0004885400000000, -0.0004637400000000 ] - [ 0.0024893500000000, 0.0007571100000000, -0.0011504800000000 ] - [ 0.0003307100000000, 0.0000206000000000, 0.0000105400000000 ] - [ -0.0510150100000000, -0.0107221600000000, 0.0163828600000000 ] - [ 0.0009238800000000, 0.0004784300000000, 0.0006803300000000 ] - [ -0.0001214200000000, -0.0000329700000000, -0.0006097600000000 ] - [ -0.0003909700000000, -0.0006681000000000, 0.0001742800000000 ] - [ -0.0154044800000000, -0.0027569200000000, 0.0074430000000000 ] - [ -0.0002133800000000, 0.0001702000000000, 0.0003536600000000 ] - [ 0.0001704100000000, 0.0007356800000000, 0.0003886100000000 ] - [ -0.0020451600000000, 0.0001963200000000, 0.0008426600000000 ] - [ 0.0007652500000000, 0.0021836700000000, 0.0009193200000000 ] - [ 0.0001286700000000, -0.0007093200000000, -0.0002323800000000 ] - [ 0.0007615000000000, -0.0004053700000000, 0.0005382400000000 ] - [ -0.0021038200000000, 0.0014045100000000, -0.0005065800000000 ] - [ -0.0094962900000000, -0.0039542600000000, -0.0095141100000000 ] - [ 0.0003059200000000, 0.0009682400000000, -0.0000362500000000 ] - [ -0.0020313500000000, -0.0000829600000000, -0.0008674200000000 ] - [ 0.0001019000000000, 0.0004068700000000, -0.0001096100000000 ] - [ -0.0007042300000000, -0.0000113900000000, -0.0003461800000000 ] - [ -0.0006791100000000, 0.0000054400000000, 0.0003611700000000 ] - [ 0.0006108500000000, -0.0000199300000000, 0.0003001600000000 ] - [ 0.0006560800000000, 0.0000869300000000, -0.0003573900000000 ] - [ 0.0002903000000000, -0.0012013000000000, -0.0002034500000000 ] - [ 0.0002574000000000, 0.0000430200000000, -0.0002670100000000 ] - [ 0.0002866400000000, 0.0000176500000000, 0.0003238500000000 ] - [ 0.0001612600000000, 0.0005589000000000, 0.0002000800000000 ] - [ 0.0000897000000000, 0.0002735900000000, 0.0002551700000000 ] - [ -0.0000594500000000, -0.0000318500000000, 0.0003169100000000 ] - [ 0.0000143200000000, -0.0000298200000000, -0.0000116200000000 ] - [ -0.0009465800000000, 0.0000130000000000, -0.0000156200000000 ] - [ 0.0000186500000000, -0.0000067100000000, -0.0000068500000000 ] - [ 0.0008004000000000, 0.0000495000000000, -0.0000286100000000 ] - [ 0.0006592500000000, 0.0003343800000000, 0.0000736200000000 ] - [ 0.0001155600000000, -0.0005619800000000, 0.0000166200000000 ] - [ 0.0000913700000000, 0.0004679800000000, -0.0000626200000000 ] - [ 0.0000202300000000, -0.0001386200000000, 0.0002897300000000 ] - [ -0.0001875100000000, 0.0006911300000000, 0.0000067500000000 ] - [ 0.0002451700000000, -0.0009435500000000, -0.0003530900000000 ] - [ 0.0000699200000000, 0.0006655000000000, -0.0002425000000000 ] - [ -0.0004265500000000, -0.0003480400000000, 0.0002769600000000 ] - [ 0.0000875000000000, -0.0000838500000000, -0.0003631500000000 ] - [ 0.0000107300000000, 0.0007459100000000, -0.0001825100000000 ] - [ 0.0000975500000000, -0.0008000600000000, 0.0001903000000000 ] - [ 0.0001326800000000, 0.0007615900000000, -0.0000367400000000 ] - [ 0.0001373000000000, -0.0003599400000000, -0.0003066000000000 ] - [ 0.0009659700000000, 0.0004389300000000, 0.0007217900000000 ] - [ -0.0021099500000000, -0.0111685800000000, -0.0069940300000000 ] - [ 0.0015057000000000, -0.0051043300000000, 0.0022387600000000 ] - [ -0.0000005700000000, 0.0006732700000000, 0.0002821300000000 ] - [ -0.0022637400000000, 0.0105517100000000, 0.0080701100000000 ] - [ 0.1454847500000000, -0.0078207200000000, 0.0095610300000000 ] - [ 0.0002924500000000, -0.0000997100000000, -0.0000909400000000 ] - [ -0.0081563900000000, -0.0043533600000000, -0.0056588100000000 ] - [ 0.0227450800000000, -0.0020331800000000, 0.0039904600000000 ] - [ -0.0054854700000000, -0.0018275800000000, 0.0040520300000000 ] - [ -0.0013615900000000, -0.0004523400000000, 0.0004857900000000 ] - [ -0.0008749900000000, 0.0007792600000000, -0.0001655500000000 ] - [ -0.0180694900000000, 0.0006176900000000, -0.0015121200000000 ] - [ -0.0003472000000000, -0.0003920800000000, -0.0005645700000000 ] - [ -0.0004126500000000, -0.0005451300000000, -0.0010114500000000 ] - [ -0.0006272900000000, 0.0002542400000000, 0.0007751800000000 ] - [ -0.0012139500000000, 0.0008421900000000, 0.0007598700000000 ] - [ -0.0006697600000000, -0.0008367200000000, 0.0000178200000000 ] - [ -0.0007780200000000, 0.0005015200000000, 0.0003802900000000 ] - [ -0.0008820800000000, -0.0012970100000000, -0.0000104900000000 ] - [ -0.0007113600000000, 0.0008397200000000, -0.0000001400000000 ] - [ 0.0005457700000000, 0.0018354000000000, 0.0005135500000000 ] - [ 0.0011100400000000, -0.0008291500000000, -0.0005079700000000 ] - [ 0.0011107000000000, 0.0013034600000000, 0.0001496400000000 ] - [ 0.0005622900000000, -0.0007890900000000, 0.0001745800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0167634300000000, 0.0123880700000000, -0.0160255100000000 ] - [ 0.0000251000000000, 0.0001420500000000, 0.0000151800000000 ] - [ -0.0000543500000000, 0.0000960800000000, -0.0000043500000000 ] - [ 0.0000481500000000, 0.0000545100000000, 0.0001058400000000 ] - [ 0.0000888600000000, -0.0002611500000000, 0.0000284400000000 ] - [ 0.0001784000000000, 0.0002958700000000, -0.0011617300000000 ] - [ -0.0007414700000000, 0.0123709800000000, -0.0008659400000000 ] - [ -0.0003276500000000, -0.0003709300000000, 0.0001447300000000 ] - [ -0.0001374300000000, -0.0026747700000000, -0.0015393900000000 ] - [ 0.0005757200000000, -0.0008166000000000, -0.0001481800000000 ] - [ -0.0001335500000000, -0.0008861300000000, 0.0003811400000000 ] - [ -0.0002186200000000, 0.0028907600000000, -0.0002702800000000 ] - [ -0.0112779200000000, 0.0451006300000000, 0.0131860600000000 ] - [ -0.0001166200000000, -0.0004381400000000, 0.0003094700000000 ] - [ 0.0007507200000000, -0.0002636000000000, -0.0001573500000000 ] - [ -0.0002474300000000, 0.0000239700000000, 0.0000169500000000 ] - [ 0.0109384400000000, 0.0093122100000000, -0.0080103500000000 ] - [ -0.0000127200000000, 0.0001442900000000, 0.0003878300000000 ] - [ 0.0001814900000000, -0.0010849800000000, -0.0010280800000000 ] - [ -0.0004727300000000, -0.0010899900000000, 0.0006209200000000 ] - [ 0.0064712900000000, 0.0131473300000000, -0.0133104600000000 ] - [ -0.0005652200000000, -0.0006752400000000, -0.0003377500000000 ] - [ -0.0000424500000000, 0.0007119700000000, 0.0002059600000000 ] - [ -0.0001570000000000, 0.0002290400000000, 0.0008444400000000 ] - [ 0.0002598000000000, -0.0000616400000000, -0.0000847000000000 ] - [ -0.0001240000000000, -0.0006246800000000, -0.0002391500000000 ] - [ 0.0000170700000000, -0.0001818600000000, -0.0007548500000000 ] - [ -0.0008291100000000, 0.0019753100000000, -0.0000263100000000 ] - [ 0.0054768500000000, 0.0296962500000000, 0.0240104900000000 ] - [ -0.0002180500000000, 0.0006967300000000, 0.0003670800000000 ] - [ 0.0008503300000000, 0.0020254000000000, -0.0000146700000000 ] - [ -0.0000236700000000, 0.0000302700000000, -0.0001516900000000 ] - [ 0.0001994200000000, -0.0004096700000000, -0.0004209000000000 ] - [ -0.0002502900000000, -0.0006898800000000, 0.0001261900000000 ] - [ 0.0000550000000000, -0.0001160200000000, 0.0000276900000000 ] - [ -0.0000015000000000, 0.0001362400000000, 0.0000406800000000 ] - [ 0.0003850200000000, -0.0011025400000000, -0.0000086300000000 ] - [ 0.0000063900000000, 0.0004462400000000, -0.0002155000000000 ] - [ -0.0001210800000000, -0.0004441300000000, 0.0001858000000000 ] - [ -0.0000697900000000, -0.0000451800000000, 0.0001553600000000 ] - [ 0.0000034300000000, 0.0001987200000000, 0.0001663100000000 ] - [ -0.0000178800000000, -0.0002901700000000, 0.0001819500000000 ] - [ 0.0009295100000000, 0.0000207300000000, 0.0001095500000000 ] - [ -0.0005316200000000, -0.0002474400000000, -0.0000498800000000 ] - [ -0.0003965000000000, -0.0000191300000000, 0.0000011000000000 ] - [ 0.0003811200000000, -0.0000999000000000, -0.0000401500000000 ] - [ 0.0003763600000000, 0.0004835900000000, 0.0001021300000000 ] - [ 0.0001306600000000, -0.0002903100000000, -0.0002387800000000 ] - [ -0.0000041800000000, 0.0001214800000000, 0.0002658800000000 ] - [ -0.0000204700000000, -0.0002233600000000, 0.0001913400000000 ] - [ -0.0001797800000000, 0.0004960700000000, 0.0000106200000000 ] - [ 0.0001247600000000, -0.0009161600000000, -0.0001194100000000 ] - [ 0.0001997200000000, 0.0005821000000000, -0.0001054900000000 ] - [ -0.0004652200000000, -0.0017365400000000, 0.0009840700000000 ] - [ 0.0001129000000000, -0.0011331800000000, 0.0001600600000000 ] - [ -0.0001304100000000, 0.0007183400000000, -0.0000173200000000 ] - [ 0.0000042600000000, -0.0007864200000000, 0.0000991400000000 ] - [ 0.0001589000000000, 0.0005881000000000, -0.0000065300000000 ] - [ 0.0001222400000000, -0.0003584200000000, -0.0002279600000000 ] - [ 0.0003139000000000, 0.0006764500000000, 0.0000590000000000 ] - [ 0.0165438500000000, -0.0092984600000000, 0.0108361500000000 ] - [ 0.0011249500000000, 0.0014060400000000, -0.0027583600000000 ] - [ -0.0005229500000000, 0.0007014200000000, 0.0012176200000000 ] - [ -0.0163120200000000, 0.0206559800000000, -0.0078162100000000 ] - [ 0.0067798600000000, -0.1496154800000000, 0.0012691500000000 ] - [ 0.0008269700000000, 0.0011279200000000, -0.0000884100000000 ] - [ -0.0036044100000000, -0.0048075500000000, -0.0028799700000000 ] - [ -0.0028221100000000, 0.0096529000000000, -0.0094751700000000 ] - [ 0.0025405600000000, 0.0098493000000000, 0.0032332400000000 ] - [ -0.0002805300000000, -0.0009543300000000, 0.0000137200000000 ] - [ 0.0000490900000000, 0.0009229600000000, -0.0000897000000000 ] - [ 0.0013175200000000, -0.0036271800000000, 0.0085451800000000 ] - [ 0.0001961600000000, 0.0001168600000000, -0.0009741500000000 ] - [ 0.0007594100000000, 0.0005007800000000, 0.0000683300000000 ] - [ 0.0000312100000000, -0.0003352000000000, 0.0003236900000000 ] - [ -0.0007306500000000, 0.0004122500000000, 0.0005478800000000 ] - [ 0.0001072400000000, -0.0007154100000000, 0.0000984800000000 ] - [ 0.0002322600000000, 0.0010242200000000, 0.0002243200000000 ] - [ -0.0005635300000000, -0.0002635900000000, 0.0000758600000000 ] - [ 0.0001113700000000, 0.0008415500000000, -0.0000618800000000 ] - [ -0.0011049600000000, 0.0016479100000000, 0.0001657600000000 ] - [ 0.0000963600000000, 0.0016381100000000, -0.0005627200000000 ] - [ 0.0005689000000000, 0.0016848800000000, 0.0004796400000000 ] - [ -0.0000582200000000, -0.0000275200000000, -0.0003025600000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0165451200000000, -0.0123679000000000, 0.0158368400000000 ] - [ -0.0000172700000000, -0.0001370400000000, -0.0000221800000000 ] - [ 0.0000599600000000, -0.0000988100000000, 0.0000000900000000 ] - [ -0.0000452600000000, -0.0000495300000000, -0.0001096400000000 ] - [ -0.0000970400000000, 0.0003312800000000, -0.0000364500000000 ] - [ -0.0001842200000000, -0.0003735100000000, 0.0011692500000000 ] - [ 0.0008433600000000, -0.0124973200000000, 0.0009547500000000 ] - [ 0.0003482800000000, 0.0004388100000000, -0.0001583100000000 ] - [ 0.0002160200000000, 0.0019520000000000, 0.0011542600000000 ] - [ -0.0006624900000000, 0.0015149300000000, -0.0002174400000000 ] - [ 0.0000469700000000, 0.0002002900000000, -0.0000239900000000 ] - [ 0.0002994600000000, -0.0022284200000000, 0.0006212500000000 ] - [ 0.0113331800000000, -0.0462317100000000, -0.0140033500000000 ] - [ 0.0002022500000000, -0.0002535400000000, 0.0000510200000000 ] - [ 0.0001062900000000, 0.0002597100000000, 0.0001653000000000 ] - [ -0.0006231300000000, -0.0000240200000000, -0.0000185700000000 ] - [ -0.0116530500000000, -0.0093281700000000, 0.0079245200000000 ] - [ 0.0008706700000000, -0.0001452600000000, -0.0003927000000000 ] - [ -0.0001792000000000, 0.0016503400000000, 0.0007187200000000 ] - [ 0.0004655200000000, 0.0005423900000000, -0.0009503600000000 ] - [ -0.0066036000000000, -0.0126275700000000, 0.0138339200000000 ] - [ 0.0005634600000000, 0.0001332500000000, 0.0006682100000000 ] - [ -0.0001734800000000, 0.0007692900000000, -0.0001112800000000 ] - [ 0.0003784800000000, -0.0017188900000000, -0.0007351700000000 ] - [ -0.0000206800000000, 0.0015277500000000, 0.0000014300000000 ] - [ -0.0000964300000000, -0.0008565300000000, 0.0001485800000000 ] - [ 0.0001994600000000, -0.0012947400000000, 0.0006600100000000 ] - [ 0.0006105400000000, -0.0005259500000000, -0.0000482200000000 ] - [ -0.0056430400000000, -0.0296060700000000, -0.0226895900000000 ] - [ 0.0004322500000000, 0.0007856300000000, -0.0002720600000000 ] - [ -0.0009402300000000, -0.0026323500000000, -0.0003832600000000 ] - [ 0.0001092700000000, 0.0006619800000000, -0.0002087100000000 ] - [ -0.0001995500000000, 0.0004887900000000, 0.0004294500000000 ] - [ 0.0002488200000000, 0.0006143600000000, -0.0001264700000000 ] - [ -0.0000590400000000, 0.0000461200000000, -0.0000294700000000 ] - [ -0.0000001900000000, -0.0000683700000000, -0.0000389900000000 ] - [ -0.0003151200000000, 0.0004273000000000, -0.0003609600000000 ] - [ -0.0000831800000000, 0.0002412000000000, -0.0001549500000000 ] - [ 0.0000365500000000, -0.0002486000000000, 0.0001777900000000 ] - [ 0.0001546600000000, 0.0007406400000000, 0.0002082000000000 ] - [ -0.0000896000000000, 0.0004989800000000, 0.0001979300000000 ] - [ 0.0001024300000000, -0.0004041300000000, 0.0001810800000000 ] - [ -0.0000742900000000, -0.0000205500000000, -0.0001104800000000 ] - [ -0.0003318200000000, 0.0002471000000000, 0.0000465000000000 ] - [ -0.0004764000000000, 0.0000199700000000, -0.0000037300000000 ] - [ 0.0004804600000000, 0.0001007800000000, 0.0000411200000000 ] - [ -0.0003742300000000, 0.0000706800000000, -0.0004230900000000 ] - [ -0.0001284100000000, -0.0002629000000000, -0.0000813700000000 ] - [ 0.0000048000000000, 0.0004277900000000, 0.0000577800000000 ] - [ 0.0000193900000000, -0.0003262500000000, 0.0001308400000000 ] - [ -0.0000424400000000, 0.0009803500000000, 0.0000808900000000 ] - [ 0.0000876300000000, -0.0005622300000000, 0.0002191000000000 ] - [ 0.0000200800000000, 0.0008959400000000, 0.0000152700000000 ] - [ 0.0002463100000000, 0.0002634300000000, -0.0010848000000000 ] - [ 0.0001098100000000, -0.0003357800000000, -0.0002527100000000 ] - [ -0.0000902600000000, 0.0007645900000000, -0.0000699300000000 ] - [ -0.0002199100000000, -0.0006948500000000, -0.0000044800000000 ] - [ 0.0000612700000000, 0.0008903800000000, 0.0000968700000000 ] - [ -0.0002019800000000, -0.0003335100000000, -0.0001425200000000 ] - [ -0.0002293600000000, 0.0000125900000000, -0.0004199100000000 ] - [ -0.0166477000000000, 0.0091475900000000, -0.0124482600000000 ] - [ -0.0011327900000000, -0.0012832900000000, 0.0012833800000000 ] - [ 0.0005250800000000, -0.0008392100000000, 0.0002926000000000 ] - [ 0.0160479900000000, -0.0200736600000000, 0.0092710900000000 ] - [ -0.0061142300000000, 0.1476077600000000, -0.0007221300000000 ] - [ -0.0011316800000000, 0.0006423700000000, 0.0003436600000000 ] - [ 0.0033277600000000, 0.0030149900000000, 0.0026446100000000 ] - [ 0.0030612900000000, -0.0077936300000000, 0.0091068500000000 ] - [ -0.0028892200000000, -0.0080351000000000, -0.0034986700000000 ] - [ 0.0005759700000000, -0.0007954600000000, -0.0002534300000000 ] - [ 0.0002557800000000, 0.0008348500000000, 0.0003243400000000 ] - [ -0.0016041500000000, 0.0019032600000000, -0.0083495800000000 ] - [ -0.0001991900000000, -0.0002373900000000, -0.0005228800000000 ] - [ -0.0007503800000000, -0.0003784200000000, -0.0015630100000000 ] - [ -0.0000304700000000, 0.0002094000000000, 0.0011722900000000 ] - [ 0.0007373300000000, -0.0002953100000000, 0.0009532800000000 ] - [ 0.0001954300000000, -0.0010459200000000, 0.0001410200000000 ] - [ -0.0005283700000000, 0.0007374900000000, 0.0000180700000000 ] - [ 0.0002731800000000, -0.0014966100000000, -0.0003229300000000 ] - [ 0.0001853200000000, 0.0009142800000000, -0.0001825000000000 ] - [ 0.0008212000000000, 0.0000960600000000, -0.0004098000000000 ] - [ 0.0001945900000000, -0.0034050800000000, 0.0003276700000000 ] - [ -0.0002843100000000, 0.0000637600000000, -0.0002543200000000 ] - [ -0.0002363000000000, -0.0017368600000000, 0.0005428200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0248818400000000, -0.0155215800000000, 0.0252794400000000 ] - [ -0.0000060700000000, 0.0000360900000000, -0.0000305400000000 ] - [ -0.0000208100000000, -0.0000011300000000, -0.0000385800000000 ] - [ 0.0002522400000000, 0.0000389200000000, -0.0000197000000000 ] - [ -0.0003120300000000, -0.0003106400000000, -0.0005924300000000 ] - [ -0.0004688700000000, -0.0011126800000000, 0.0015202000000000 ] - [ 0.0014327400000000, -0.0037653500000000, 0.0074815300000000 ] - [ 0.0005981700000000, -0.0000908300000000, -0.0008904000000000 ] - [ 0.0000640500000000, 0.0002040100000000, -0.0003684000000000 ] - [ 0.0002588200000000, -0.0000406500000000, -0.0000620300000000 ] - [ 0.0001271400000000, 0.0005453900000000, -0.0000667000000000 ] - [ 0.0004942200000000, 0.0004283700000000, 0.0010491700000000 ] - [ -0.0009836800000000, 0.0144291500000000, 0.0121759400000000 ] - [ 0.0000712100000000, 0.0000117700000000, -0.0000294500000000 ] - [ -0.0001264200000000, -0.0001409100000000, -0.0001792700000000 ] - [ -0.0006769700000000, -0.0000262100000000, -0.0000809100000000 ] - [ -0.0184462600000000, -0.0082367400000000, 0.0169107400000000 ] - [ -0.0005106900000000, -0.0003713200000000, -0.0004617500000000 ] - [ 0.0004641900000000, 0.0002398600000000, -0.0000316300000000 ] - [ 0.0007841500000000, 0.0008292900000000, -0.0018456400000000 ] - [ -0.0114880600000000, -0.0134931100000000, 0.0235874900000000 ] - [ 0.0000491600000000, -0.0012048700000000, -0.0009258200000000 ] - [ -0.0002570100000000, 0.0008373000000000, -0.0002595500000000 ] - [ 0.0004275000000000, -0.0003125600000000, 0.0026027600000000 ] - [ 0.0002606500000000, -0.0011542900000000, -0.0017754100000000 ] - [ -0.0003310100000000, -0.0007953100000000, 0.0001232500000000 ] - [ -0.0003134800000000, -0.0011654700000000, -0.0004271000000000 ] - [ -0.0007263000000000, 0.0015176200000000, 0.0020017600000000 ] - [ 0.0107037300000000, 0.0221003400000000, 0.0308470000000000 ] - [ 0.0004046800000000, 0.0009113200000000, -0.0006266500000000 ] - [ 0.0002206400000000, -0.0009944900000000, 0.0009642600000000 ] - [ 0.0000939900000000, 0.0004202000000000, -0.0002022200000000 ] - [ 0.0000238800000000, -0.0002551500000000, -0.0004289400000000 ] - [ -0.0002908700000000, -0.0003503400000000, 0.0002328700000000 ] - [ 0.0001042500000000, 0.0000742200000000, 0.0001570300000000 ] - [ 0.0000654800000000, -0.0000100200000000, -0.0001397300000000 ] - [ 0.0002077200000000, -0.0005434700000000, -0.0000027400000000 ] - [ -0.0001581800000000, 0.0003364200000000, -0.0001565300000000 ] - [ -0.0001623800000000, -0.0004503700000000, 0.0001192100000000 ] - [ 0.0002123000000000, 0.0006559700000000, 0.0001916700000000 ] - [ -0.0000515400000000, 0.0004160100000000, 0.0001730700000000 ] - [ 0.0000499600000000, -0.0003998400000000, 0.0000844600000000 ] - [ 0.0008792000000000, 0.0000342100000000, 0.0000943300000000 ] - [ -0.0002685500000000, -0.0000317900000000, -0.0000751200000000 ] - [ -0.0005603600000000, -0.0000042400000000, -0.0000029900000000 ] - [ 0.0003783700000000, 0.0000094600000000, -0.0000536300000000 ] - [ -0.0009980000000000, 0.0002692600000000, -0.0003707100000000 ] - [ 0.0000254100000000, -0.0001253900000000, -0.0003237800000000 ] - [ -0.0000433900000000, 0.0001131600000000, 0.0004066000000000 ] - [ -0.0000719000000000, -0.0005893900000000, -0.0002442300000000 ] - [ -0.0002338800000000, 0.0007785000000000, -0.0002710100000000 ] - [ -0.0001475800000000, -0.0005133900000000, 0.0006991200000000 ] - [ 0.0001067400000000, 0.0006808800000000, -0.0001217200000000 ] - [ -0.0002918200000000, -0.0003768700000000, -0.0002544100000000 ] - [ 0.0003069000000000, -0.0002000000000000, -0.0002451800000000 ] - [ -0.0000478000000000, 0.0007060000000000, -0.0001526500000000 ] - [ -0.0000537600000000, -0.0006641900000000, 0.0002426300000000 ] - [ 0.0002618500000000, 0.0008184800000000, -0.0002450800000000 ] - [ -0.0000765600000000, -0.0004562300000000, -0.0001467900000000 ] - [ -0.0004037000000000, 0.0002401400000000, -0.0006353800000000 ] - [ 0.0099078000000000, 0.0047048500000000, 0.0177230400000000 ] - [ -0.0001836500000000, -0.0033751800000000, 0.0016027400000000 ] - [ -0.0004251600000000, 0.0001286600000000, 0.0013251400000000 ] - [ -0.0106907900000000, -0.0016056200000000, -0.0101671400000000 ] - [ -0.0081390600000000, -0.0002405100000000, -0.1449911200000000 ] - [ -0.0003529400000000, 0.0010980400000000, 0.0014454700000000 ] - [ 0.0054337900000000, 0.0018696600000000, 0.0049945400000000 ] - [ 0.0042690000000000, -0.0082847800000000, 0.0164808300000000 ] - [ -0.0043558700000000, 0.0042509600000000, 0.0063097300000000 ] - [ 0.0007535900000000, -0.0010115700000000, -0.0003535500000000 ] - [ 0.0004430600000000, 0.0010897800000000, 0.0007189100000000 ] - [ -0.0017588900000000, 0.0075848200000000, -0.0101326600000000 ] - [ -0.0002149400000000, -0.0001247300000000, -0.0002505400000000 ] - [ 0.0002631100000000, 0.0002722200000000, -0.0008962000000000 ] - [ -0.0001963900000000, 0.0000255700000000, 0.0014164000000000 ] - [ 0.0001867200000000, -0.0000395800000000, -0.0003417200000000 ] - [ 0.0002557400000000, -0.0009028300000000, -0.0001699500000000 ] - [ 0.0001205600000000, 0.0007697100000000, 0.0008340400000000 ] - [ -0.0002640100000000, -0.0010752700000000, -0.0001177500000000 ] - [ 0.0002675000000000, 0.0009399400000000, 0.0001745200000000 ] - [ -0.0007899800000000, 0.0011673100000000, 0.0002117000000000 ] - [ -0.0002478600000000, -0.0004303600000000, -0.0000919700000000 ] - [ 0.0001247400000000, 0.0005157400000000, 0.0012490200000000 ] - [ -0.0000893400000000, -0.0013003700000000, -0.0011332900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0256793700000000, 0.0159686300000000, -0.0258145700000000 ] - [ 0.0000022600000000, -0.0000286700000000, 0.0000289000000000 ] - [ 0.0000204400000000, -0.0000019700000000, 0.0000368500000000 ] - [ -0.0002545500000000, -0.0000356600000000, 0.0000172400000000 ] - [ 0.0002919800000000, 0.0003824600000000, 0.0005791500000000 ] - [ 0.0004755700000000, 0.0010477300000000, -0.0015225000000000 ] - [ -0.0011657200000000, 0.0035940400000000, -0.0072028300000000 ] - [ -0.0005708000000000, 0.0001590400000000, 0.0008727900000000 ] - [ 0.0000379100000000, -0.0008788100000000, 0.0000331600000000 ] - [ -0.0003387800000000, 0.0007193400000000, -0.0003047400000000 ] - [ -0.0002163200000000, -0.0012217700000000, 0.0004162800000000 ] - [ -0.0004016200000000, 0.0002585700000000, -0.0006576000000000 ] - [ 0.0009125400000000, -0.0142618500000000, -0.0120626000000000 ] - [ 0.0000177800000000, -0.0006964500000000, 0.0003870600000000 ] - [ 0.0009810200000000, 0.0001299100000000, 0.0001954100000000 ] - [ -0.0001840900000000, 0.0000246300000000, 0.0000789000000000 ] - [ 0.0182509900000000, 0.0085520200000000, -0.0172820700000000 ] - [ 0.0013626800000000, 0.0003667000000000, 0.0004555500000000 ] - [ -0.0004640000000000, 0.0003035600000000, -0.0003006200000000 ] - [ -0.0008020900000000, -0.0013733400000000, 0.0015237300000000 ] - [ 0.0109444400000000, 0.0136058400000000, -0.0228041500000000 ] - [ -0.0000503200000000, 0.0006433300000000, 0.0012386800000000 ] - [ 0.0000326600000000, 0.0006385200000000, 0.0003487500000000 ] - [ -0.0001992300000000, -0.0011534800000000, -0.0024962700000000 ] - [ -0.0000465900000000, 0.0026453000000000, 0.0016914000000000 ] - [ 0.0001081900000000, -0.0006817300000000, -0.0002179500000000 ] - [ 0.0005265500000000, -0.0003113700000000, 0.0003213800000000 ] - [ 0.0004926900000000, -0.0000559600000000, -0.0021989300000000 ] - [ -0.0108191100000000, -0.0227801200000000, -0.0303536900000000 ] - [ -0.0001824700000000, 0.0005667300000000, 0.0007171400000000 ] - [ -0.0003136100000000, 0.0003150500000000, -0.0012870100000000 ] - [ -0.0000101800000000, 0.0002638900000000, -0.0001612300000000 ] - [ -0.0000213200000000, 0.0003244400000000, 0.0004282500000000 ] - [ 0.0002911000000000, 0.0002760700000000, -0.0002329800000000 ] - [ -0.0001056400000000, -0.0001448900000000, -0.0001574100000000 ] - [ -0.0000672600000000, 0.0000821300000000, 0.0001409100000000 ] - [ -0.0001238800000000, -0.0001395200000000, -0.0003561700000000 ] - [ 0.0000723700000000, 0.0003509500000000, -0.0002073500000000 ] - [ 0.0000744600000000, -0.0002385700000000, 0.0002400200000000 ] - [ -0.0001246200000000, 0.0000361800000000, 0.0001690700000000 ] - [ -0.0000375600000000, 0.0002744000000000, 0.0001866200000000 ] - [ 0.0000373400000000, -0.0002904300000000, 0.0002748900000000 ] - [ -0.0000185000000000, -0.0000332200000000, -0.0000936900000000 ] - [ -0.0005920100000000, 0.0000312700000000, 0.0000730600000000 ] - [ -0.0003003100000000, 0.0000048400000000, 0.0000022800000000 ] - [ 0.0004835200000000, -0.0000076900000000, 0.0000534900000000 ] - [ 0.0009913100000000, 0.0002761300000000, 0.0000375600000000 ] - [ -0.0000257700000000, -0.0004217000000000, -0.0000042100000000 ] - [ 0.0000414800000000, 0.0004345000000000, -0.0000781700000000 ] - [ 0.0000701400000000, 0.0000407400000000, 0.0005697100000000 ] - [ 0.0000132200000000, 0.0006963100000000, 0.0003641100000000 ] - [ 0.0003696800000000, -0.0009598000000000, -0.0006035800000000 ] - [ 0.0001178100000000, 0.0007940800000000, 0.0000309600000000 ] - [ 0.0000665900000000, -0.0010898500000000, 0.0001557600000000 ] - [ -0.0000806900000000, -0.0012659100000000, 0.0001483000000000 ] - [ -0.0001779400000000, 0.0007693100000000, 0.0000620200000000 ] - [ -0.0001698100000000, -0.0008091400000000, -0.0001482800000000 ] - [ -0.0000401600000000, 0.0006602600000000, 0.0003373100000000 ] - [ -0.0000109300000000, -0.0002326800000000, -0.0002142200000000 ] - [ 0.0004940500000000, 0.0004483400000000, 0.0002788600000000 ] - [ -0.0101338000000000, -0.0048981900000000, -0.0195889600000000 ] - [ 0.0001694000000000, 0.0034868900000000, -0.0030889300000000 ] - [ 0.0004185200000000, -0.0002761500000000, 0.0001949700000000 ] - [ 0.0106229800000000, 0.0017392900000000, 0.0115974100000000 ] - [ 0.0092066600000000, -0.0022542200000000, 0.1462001500000000 ] - [ 0.0000528800000000, 0.0006699500000000, -0.0011896000000000 ] - [ -0.0056988700000000, -0.0036552600000000, -0.0052034900000000 ] - [ -0.0040498500000000, 0.0102943100000000, -0.0171455900000000 ] - [ 0.0040183600000000, -0.0024799600000000, -0.0066210900000000 ] - [ -0.0004615300000000, -0.0007429500000000, 0.0001160000000000 ] - [ -0.0001362700000000, 0.0006756300000000, -0.0004711400000000 ] - [ 0.0014024900000000, -0.0093152700000000, 0.0103405700000000 ] - [ 0.0002155800000000, 0.0000043500000000, -0.0012458200000000 ] - [ -0.0002531700000000, -0.0001484500000000, -0.0005904100000000 ] - [ 0.0001946400000000, -0.0001474900000000, 0.0000808700000000 ] - [ -0.0001808500000000, 0.0001580900000000, 0.0018350300000000 ] - [ 0.0000465800000000, -0.0008575100000000, 0.0004112700000000 ] - [ -0.0004041800000000, 0.0009840300000000, -0.0005983400000000 ] - [ -0.0000341900000000, -0.0006782700000000, -0.0001189900000000 ] - [ 0.0000302800000000, 0.0008155800000000, -0.0004159300000000 ] - [ 0.0004871800000000, 0.0005893100000000, -0.0004593300000000 ] - [ 0.0005352300000000, -0.0013167400000000, -0.0001411900000000 ] - [ 0.0001694900000000, 0.0012418600000000, -0.0009980300000000 ] - [ -0.0002030300000000, -0.0004595300000000, 0.0013678500000000 ]