# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1dd97890-d60f-4238-a2df-c17f69628d58/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 CsAu2F7 / C2/c (15) / materials id 554737](https://mdr.nims.go.jp/datasets/4cd8bc31-3929-4832-a5ba-437e5cb6cfcd) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.689747010000000, -5.353050310000000, -0.041745810000000 ] # a - [ 5.689747010000000, 5.353050310000000, -0.041745810000000 ] # b - [ -4.132597450000000, 0.000000000000000, 6.214185610000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.307903510000000, 0.692096490000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.692096490000000, 0.307903510000000, 0.750000000000000 ] mass: 132.905452 - symbol: Au # 3 coordinates: [ 0.713968350000000, 0.915284610000000, 0.146684060000000 ] mass: 196.966569 - symbol: Au # 4 coordinates: [ 0.084715390000000, 0.286031650000000, 0.353315940000000 ] mass: 196.966569 - symbol: Au # 5 coordinates: [ 0.286031650000000, 0.084715390000000, 0.853315940000000 ] mass: 196.966569 - symbol: Au # 6 coordinates: [ 0.915284610000000, 0.713968350000000, 0.646684060000000 ] mass: 196.966569 - symbol: F # 7 coordinates: [ 0.183478240000000, 0.091646220000000, 0.449800050000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.399360850000000, 0.334787810000000, 0.954142240000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.091646220000000, 0.183478240000000, 0.949800050000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.984541530000000, 0.483191810000000, 0.260272050000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.908353780000000, 0.816521760000000, 0.050199950000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.015458470000000, 0.516808190000000, 0.739727950000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.816520340000000, 0.183479660000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.516808190000000, 0.015458470000000, 0.239727950000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.483191810000000, 0.984541530000000, 0.760272050000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.600639150000000, 0.665212190000000, 0.045857760000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.816521760000000, 0.908353780000000, 0.550199950000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.665212190000000, 0.600639150000000, 0.545857760000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.183479660000000, 0.816520340000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.334787810000000, 0.399360850000000, 0.454142240000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.088308253183538, -0.093404689110796, 0.058727319205427 ] # a* - [ 0.088308253183538, 0.093404689110796, 0.058727319205427 ] # b* - [ 0.001186478740802, 0.000000000000000, 0.161711172160936 ] # c*unit_cell: lattice: - [ 11.379494019999999, 0.000000000000000, -0.083491620000000 ] # a - [ 0.000000000000000, 10.706100620000001, 0.000000000000000 ] # b - [ -4.132597450000000, 0.000000000000000, 6.214185610000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.192096490000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.807903510000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.692096490000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.307903510000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Au # 5 coordinates: [ 0.814626480000000, 0.100658130000000, 0.146684060000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 6 coordinates: [ 0.185373520000000, 0.100658130000000, 0.353315940000000 ] mass: 196.966569 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.185373520000000, 0.899341870000000, 0.853315940000000 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 8 coordinates: [ 0.814626480000000, 0.899341870000000, 0.646684060000000 ] mass: 196.966569 reduced_to: 8 - symbol: Au # 9 coordinates: [ 0.314626480000000, 0.600658130000000, 0.146684060000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 10 coordinates: [ 0.685373520000000, 0.600658130000000, 0.353315940000000 ] mass: 196.966569 reduced_to: 6 - symbol: Au # 11 coordinates: [ 0.685373520000000, 0.399341870000000, 0.853315940000000 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 12 coordinates: [ 0.314626480000000, 0.399341870000000, 0.646684060000000 ] mass: 196.966569 reduced_to: 8 - symbol: F # 13 coordinates: [ 0.137562230000000, 0.954083990000000, 0.449800050000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.367074330000000, 0.967713480000000, 0.954142240000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.137562230000000, 0.045916010000000, 0.949800050000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.733866670000000, 0.749325140000000, 0.260272050000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.862437770000000, 0.954083990000000, 0.050199950000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.266133330000000, 0.250674860000000, 0.739727950000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.683479660000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.266133330000000, 0.749325140000000, 0.239727950000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.733866670000000, 0.250674860000000, 0.760272050000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.632925670000000, 0.032286520000000, 0.045857760000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.862437770000000, 0.045916010000000, 0.550199950000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.632925670000000, 0.967713480000000, 0.545857760000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.500000000000000, 0.316520340000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.367074330000000, 0.032286520000000, 0.454142240000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.637562230000000, 0.454083990000000, 0.449800050000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 28 coordinates: [ 0.867074330000000, 0.467713480000000, 0.954142240000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 29 coordinates: [ 0.637562230000000, 0.545916010000000, 0.949800050000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 30 coordinates: [ 0.233866670000000, 0.249325140000000, 0.260272050000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 31 coordinates: [ 0.362437770000000, 0.454083990000000, 0.050199950000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 32 coordinates: [ 0.766133330000000, 0.750674860000000, 0.739727950000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.183479660000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 34 coordinates: [ 0.766133330000000, 0.249325140000000, 0.239727950000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 35 coordinates: [ 0.233866670000000, 0.750674860000000, 0.760272050000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 36 coordinates: [ 0.132925670000000, 0.532286520000000, 0.045857760000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 37 coordinates: [ 0.362437770000000, 0.545916010000000, 0.550199950000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 38 coordinates: [ 0.132925670000000, 0.467713480000000, 0.545857760000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.816520340000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 40 coordinates: [ 0.867074330000000, 0.532286520000000, 0.454142240000000 ] mass: 18.998403 reduced_to: 26supercell: lattice: - [ 11.379494019999999, 0.000000000000000, -0.083491620000000 ] # a - [ 0.000000000000000, 10.706100620000001, 0.000000000000000 ] # b - [ -8.265194899999999, 0.000000000000000, 12.428371220000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.192096490000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.192096490000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.807903510000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.807903510000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.692096490000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.692096490000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.307903510000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.000000000000000, 0.307903510000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Au # 9 coordinates: [ 0.814626480000000, 0.100658130000000, 0.073342030000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 10 coordinates: [ 0.814626480000000, 0.100658130000000, 0.573342030000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 11 coordinates: [ 0.185373520000000, 0.100658130000000, 0.176657970000000 ] mass: 196.966569 reduced_to: 11 - symbol: Au # 12 coordinates: [ 0.185373520000000, 0.100658130000000, 0.676657970000000 ] mass: 196.966569 reduced_to: 11 - symbol: Au # 13 coordinates: [ 0.185373520000000, 0.899341870000000, 0.426657970000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.185373520000000, 0.899341870000000, 0.926657970000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 15 coordinates: [ 0.814626480000000, 0.899341870000000, 0.323342030000000 ] mass: 196.966569 reduced_to: 15 - symbol: Au # 16 coordinates: [ 0.814626480000000, 0.899341870000000, 0.823342030000000 ] mass: 196.966569 reduced_to: 15 - symbol: Au # 17 coordinates: [ 0.314626480000000, 0.600658130000000, 0.073342030000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 18 coordinates: [ 0.314626480000000, 0.600658130000000, 0.573342030000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 19 coordinates: [ 0.685373520000000, 0.600658130000000, 0.176657970000000 ] mass: 196.966569 reduced_to: 11 - symbol: Au # 20 coordinates: [ 0.685373520000000, 0.600658130000000, 0.676657970000000 ] mass: 196.966569 reduced_to: 11 - symbol: Au # 21 coordinates: [ 0.685373520000000, 0.399341870000000, 0.426657970000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 22 coordinates: [ 0.685373520000000, 0.399341870000000, 0.926657970000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 23 coordinates: [ 0.314626480000000, 0.399341870000000, 0.323342030000000 ] mass: 196.966569 reduced_to: 15 - symbol: Au # 24 coordinates: [ 0.314626480000000, 0.399341870000000, 0.823342030000000 ] mass: 196.966569 reduced_to: 15 - symbol: F # 25 coordinates: [ 0.137562230000000, 0.954083990000000, 0.224900025000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.137562230000000, 0.954083990000000, 0.724900025000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.367074330000000, 0.967713480000000, 0.477071120000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.367074330000000, 0.967713480000000, 0.977071120000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.137562230000000, 0.045916010000000, 0.474900025000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.137562230000000, 0.045916010000000, 0.974900025000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.733866670000000, 0.749325140000000, 0.130136025000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.733866670000000, 0.749325140000000, 0.630136025000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.862437770000000, 0.954083990000000, 0.025099975000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.862437770000000, 0.954083990000000, 0.525099975000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.266133330000000, 0.250674860000000, 0.369863975000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.266133330000000, 0.250674860000000, 0.869863975000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.683479660000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.683479660000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.266133330000000, 0.749325140000000, 0.119863975000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.266133330000000, 0.749325140000000, 0.619863975000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 41 coordinates: [ 0.733866670000000, 0.250674860000000, 0.380136025000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.733866670000000, 0.250674860000000, 0.880136025000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.632925670000000, 0.032286520000000, 0.022928880000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.632925670000000, 0.032286520000000, 0.522928880000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.862437770000000, 0.045916010000000, 0.275099975000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.862437770000000, 0.045916010000000, 0.775099975000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.632925670000000, 0.967713480000000, 0.272928880000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.632925670000000, 0.967713480000000, 0.772928880000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 49 coordinates: [ 0.500000000000000, 0.316520340000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.500000000000000, 0.316520340000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.367074330000000, 0.032286520000000, 0.227071120000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.367074330000000, 0.032286520000000, 0.727071120000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 53 coordinates: [ 0.637562230000000, 0.454083990000000, 0.224900025000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 54 coordinates: [ 0.637562230000000, 0.454083990000000, 0.724900025000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 55 coordinates: [ 0.867074330000000, 0.467713480000000, 0.477071120000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 56 coordinates: [ 0.867074330000000, 0.467713480000000, 0.977071120000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 57 coordinates: [ 0.637562230000000, 0.545916010000000, 0.474900025000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 58 coordinates: [ 0.637562230000000, 0.545916010000000, 0.974900025000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 59 coordinates: [ 0.233866670000000, 0.249325140000000, 0.130136025000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 60 coordinates: [ 0.233866670000000, 0.249325140000000, 0.630136025000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 61 coordinates: [ 0.362437770000000, 0.454083990000000, 0.025099975000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 62 coordinates: [ 0.362437770000000, 0.454083990000000, 0.525099975000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 63 coordinates: [ 0.766133330000000, 0.750674860000000, 0.369863975000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 64 coordinates: [ 0.766133330000000, 0.750674860000000, 0.869863975000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 65 coordinates: [ 0.000000000000000, 0.183479660000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 66 coordinates: [ 0.000000000000000, 0.183479660000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 67 coordinates: [ 0.766133330000000, 0.249325140000000, 0.119863975000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 68 coordinates: [ 0.766133330000000, 0.249325140000000, 0.619863975000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 69 coordinates: [ 0.233866670000000, 0.750674860000000, 0.380136025000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 70 coordinates: [ 0.233866670000000, 0.750674860000000, 0.880136025000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 71 coordinates: [ 0.132925670000000, 0.532286520000000, 0.022928880000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 72 coordinates: [ 0.132925670000000, 0.532286520000000, 0.522928880000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 73 coordinates: [ 0.362437770000000, 0.545916010000000, 0.275099975000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 74 coordinates: [ 0.362437770000000, 0.545916010000000, 0.775099975000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 75 coordinates: [ 0.132925670000000, 0.467713480000000, 0.272928880000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 76 coordinates: [ 0.132925670000000, 0.467713480000000, 0.772928880000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 77 coordinates: [ 0.000000000000000, 0.816520340000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 78 coordinates: [ 0.000000000000000, 0.816520340000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 79 coordinates: [ 0.867074330000000, 0.532286520000000, 0.227071120000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 80 coordinates: [ 0.867074330000000, 0.532286520000000, 0.727071120000000 ] mass: 18.998403 reduced_to: 51displacements:- atom: 1 displacement: [ 0.0099997308512654, 0.0000000000000000, -0.0000733682646055 ] forces: - [ -0.0158199100000000, -0.0013445700000000, 0.0012153900000000 ] - [ 0.0001540100000000, -0.0001063100000000, -0.0002768000000000 ] - [ -0.0002816700000000, 0.0005173500000000, -0.0004368500000000 ] - [ -0.0002862800000000, -0.0002432200000000, -0.0004371200000000 ] - [ 0.0005717000000000, -0.0001066100000000, 0.0001312600000000 ] - [ -0.0000296800000000, -0.0001055600000000, 0.0002075800000000 ] - [ 0.0009108900000000, 0.0005976300000000, 0.0010490900000000 ] - [ 0.0009112300000000, -0.0003203400000000, 0.0010395800000000 ] - [ 0.0074193700000000, -0.0021130000000000, -0.0004616800000000 ] - [ -0.0007991400000000, 0.0001867500000000, 0.0001528200000000 ] - [ 0.0080827200000000, 0.0021797300000000, -0.0005343300000000 ] - [ -0.0000857400000000, -0.0000843000000000, 0.0000663900000000 ] - [ 0.0012525100000000, -0.0000420500000000, -0.0001138300000000 ] - [ -0.0001916000000000, 0.0023479300000000, 0.0013501600000000 ] - [ -0.0009438500000000, -0.0023866600000000, 0.0014348200000000 ] - [ 0.0005409300000000, -0.0000018800000000, -0.0000261200000000 ] - [ -0.0007186800000000, -0.0010623300000000, -0.0002752600000000 ] - [ -0.0000970300000000, -0.0000184500000000, 0.0000071600000000 ] - [ -0.0000134100000000, 0.0011654100000000, -0.0003633300000000 ] - [ 0.0006212000000000, 0.0001240200000000, -0.0000842000000000 ] - [ -0.0013647800000000, -0.0000212900000000, -0.0003160000000000 ] - [ 0.0016564100000000, 0.0007208000000000, -0.0007548800000000 ] - [ 0.0009415600000000, -0.0007547000000000, -0.0006566400000000 ] - [ -0.0020948200000000, -0.0000309200000000, -0.0002200600000000 ] - [ -0.0013931200000000, -0.0005647300000000, 0.0008054800000000 ] - [ -0.0000052000000000, 0.0010061300000000, 0.0002019200000000 ] - [ -0.0001129000000000, 0.0002383400000000, -0.0000624200000000 ] - [ 0.0005415200000000, 0.0005568600000000, 0.0000348700000000 ] - [ -0.0003781700000000, -0.0006700600000000, 0.0002922200000000 ] - [ -0.0003463300000000, -0.0022921100000000, -0.0006119100000000 ] - [ -0.0003045700000000, 0.0000862900000000, 0.0001531800000000 ] - [ -0.0002390100000000, -0.0000397600000000, 0.0001512800000000 ] - [ -0.0010419900000000, 0.0023211600000000, 0.0000512100000000 ] - [ 0.0003524800000000, 0.0007396900000000, -0.0005562000000000 ] - [ -0.0001516300000000, 0.0000857200000000, 0.0001611800000000 ] - [ 0.0011087700000000, 0.0003531100000000, -0.0003034300000000 ] - [ 0.0006503000000000, 0.0002587600000000, 0.0002298500000000 ] - [ -0.0000651900000000, 0.0002596600000000, -0.0000137500000000 ] - [ 0.0001092700000000, -0.0000073500000000, -0.0000882500000000 ] - [ 0.0001790500000000, 0.0001166900000000, -0.0000927000000000 ] - [ 0.0006881700000000, -0.0003593500000000, -0.0000570000000000 ] - [ -0.0005681200000000, -0.0001036800000000, 0.0004070500000000 ] - [ -0.0006259000000000, -0.0016531100000000, -0.0009183000000000 ] - [ 0.0000177900000000, -0.0002931800000000, 0.0002263800000000 ] - [ 0.0000233600000000, 0.0006194900000000, -0.0013762400000000 ] - [ -0.0000209900000000, -0.0010122200000000, -0.0004658900000000 ] - [ 0.0002576000000000, 0.0001745100000000, 0.0002163000000000 ] - [ -0.0004081500000000, 0.0004977900000000, 0.0001153300000000 ] - [ 0.0002570100000000, 0.0002746000000000, 0.0004675900000000 ] - [ 0.0002634400000000, -0.0007324000000000, 0.0004705400000000 ] - [ -0.0003988600000000, 0.0009307900000000, -0.0010548700000000 ] - [ 0.0003140500000000, -0.0003794600000000, 0.0000495200000000 ] - [ 0.0003924000000000, 0.0008322900000000, 0.0005122200000000 ] - [ -0.0003050600000000, 0.0007821800000000, 0.0004905000000000 ] - [ 0.0004956600000000, 0.0004615600000000, -0.0000976900000000 ] - [ -0.0003651400000000, 0.0002199300000000, -0.0001510700000000 ] - [ 0.0000697600000000, -0.0010670000000000, 0.0003517700000000 ] - [ -0.0002387000000000, -0.0009777700000000, 0.0004879800000000 ] - [ 0.0009611700000000, -0.0021368800000000, 0.0008590400000000 ] - [ -0.0001181400000000, 0.0001751000000000, 0.0000139300000000 ] - [ 0.0007494000000000, 0.0009156500000000, -0.0002456800000000 ] - [ 0.0000539500000000, 0.0009615500000000, -0.0002703500000000 ] - [ 0.0007020700000000, 0.0005850000000000, -0.0004256500000000 ] - [ 0.0000446700000000, -0.0000968700000000, -0.0000063400000000 ] - [ -0.0027674200000000, 0.0002603100000000, -0.0009590200000000 ] - [ 0.0001285400000000, 0.0002595700000000, -0.0000345500000000 ] - [ 0.0015596400000000, 0.0022687200000000, 0.0006151200000000 ] - [ 0.0002974700000000, -0.0000960000000000, -0.0002277600000000 ] - [ -0.0003716800000000, 0.0000813500000000, 0.0002352800000000 ] - [ 0.0002833200000000, -0.0005986300000000, -0.0001816500000000 ] - [ -0.0000621100000000, -0.0000214000000000, 0.0001042100000000 ] - [ -0.0002409400000000, -0.0004454900000000, -0.0000214200000000 ] - [ 0.0001173300000000, -0.0007079200000000, -0.0002713700000000 ] - [ 0.0004311300000000, -0.0006121500000000, -0.0004083300000000 ] - [ -0.0006600100000000, 0.0005144000000000, 0.0000242900000000 ] - [ 0.0002001200000000, 0.0002734000000000, 0.0000790700000000 ] - [ -0.0003374800000000, -0.0002507600000000, -0.0001648500000000 ] - [ -0.0003468500000000, -0.0002084700000000, -0.0001675400000000 ] - [ 0.0002353400000000, -0.0006539900000000, -0.0000726600000000 ] - [ 0.0000529300000000, -0.0002273100000000, -0.0001975600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0148559100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004162200000000, 0.0000000000000000 ] - [ 0.0003764500000000, 0.0009575900000000, -0.0003071500000000 ] - [ -0.0003764500000000, 0.0009575900000000, 0.0003071500000000 ] - [ 0.0000000000000000, 0.0003303200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002954400000000, 0.0000000000000000 ] - [ 0.0004609500000000, -0.0004636300000000, 0.0003390400000000 ] - [ -0.0004609500000000, -0.0004636300000000, -0.0003390400000000 ] - [ -0.0020439500000000, -0.0020909100000000, -0.0005903200000000 ] - [ -0.0002749300000000, -0.0008672800000000, -0.0001371600000000 ] - [ 0.0020439500000000, -0.0020909100000000, 0.0005903200000000 ] - [ 0.0002749300000000, -0.0008672800000000, 0.0001371600000000 ] - [ -0.0001306700000000, -0.0001417300000000, -0.0002613000000000 ] - [ 0.0032377700000000, 0.0033238500000000, 0.0021051300000000 ] - [ -0.0032377700000000, 0.0033238500000000, -0.0021051300000000 ] - [ 0.0001306700000000, -0.0001417300000000, 0.0002613000000000 ] - [ -0.0025495200000000, 0.0047168000000000, 0.0009310000000000 ] - [ -0.0003425600000000, 0.0004737100000000, 0.0000558800000000 ] - [ 0.0025495200000000, 0.0047168000000000, -0.0009310000000000 ] - [ 0.0003425600000000, 0.0004737100000000, -0.0000558800000000 ] - [ -0.0000035300000000, 0.0005494200000000, 0.0018337800000000 ] - [ 0.0014350600000000, -0.0004900400000000, -0.0004019200000000 ] - [ -0.0014350600000000, -0.0004900400000000, 0.0004019200000000 ] - [ 0.0000035300000000, 0.0005494200000000, -0.0018337800000000 ] - [ -0.0000618200000000, 0.0010147100000000, 0.0002770100000000 ] - [ -0.0000005200000000, 0.0011087000000000, 0.0000585000000000 ] - [ 0.0003091200000000, 0.0004873200000000, 0.0000256900000000 ] - [ -0.0011227800000000, 0.0023980000000000, 0.0012040600000000 ] - [ -0.0001195700000000, -0.0007351400000000, 0.0004792200000000 ] - [ -0.0005525500000000, -0.0009699700000000, -0.0000307700000000 ] - [ -0.0009495000000000, -0.0019312900000000, 0.0005437900000000 ] - [ -0.0002913500000000, -0.0002546400000000, 0.0001198000000000 ] - [ 0.0000618200000000, 0.0010147100000000, -0.0002770100000000 ] - [ 0.0000005200000000, 0.0011087000000000, -0.0000585000000000 ] - [ 0.0003644000000000, 0.0004448600000000, -0.0001175300000000 ] - [ 0.0001043100000000, 0.0003643200000000, 0.0002358100000000 ] - [ 0.0000000000000000, -0.0001221100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001523200000000, 0.0000000000000000 ] - [ 0.0009495000000000, -0.0019312900000000, -0.0005437900000000 ] - [ 0.0002913500000000, -0.0002546400000000, -0.0001198000000000 ] - [ -0.0001043100000000, 0.0003643200000000, -0.0002358100000000 ] - [ -0.0003644000000000, 0.0004448600000000, 0.0001175300000000 ] - [ 0.0002590300000000, 0.0009618100000000, 0.0007632300000000 ] - [ -0.0000925200000000, -0.0002674700000000, 0.0001971400000000 ] - [ 0.0005525500000000, -0.0009699700000000, 0.0000307700000000 ] - [ 0.0001195700000000, -0.0007351400000000, -0.0004792200000000 ] - [ 0.0011227800000000, 0.0023980000000000, -0.0012040600000000 ] - [ -0.0003091200000000, 0.0004873200000000, -0.0000256900000000 ] - [ 0.0002401600000000, -0.0003257900000000, -0.0001935900000000 ] - [ -0.0002401600000000, -0.0003257900000000, 0.0001935900000000 ] - [ -0.0002590300000000, 0.0009618100000000, -0.0007632300000000 ] - [ 0.0000925200000000, -0.0002674700000000, -0.0001971400000000 ] - [ -0.0007267200000000, 0.0005144900000000, 0.0012065300000000 ] - [ -0.0002606700000000, 0.0007188600000000, 0.0004759200000000 ] - [ -0.0000277800000000, 0.0002013700000000, -0.0003612600000000 ] - [ 0.0000156800000000, 0.0002739200000000, -0.0000921400000000 ] - [ -0.0000297700000000, -0.0012575700000000, 0.0002044300000000 ] - [ -0.0005591100000000, -0.0008759700000000, 0.0006619300000000 ] - [ -0.0001199800000000, 0.0014293400000000, -0.0001182200000000 ] - [ -0.0000973300000000, 0.0004307400000000, 0.0001447500000000 ] - [ 0.0007267200000000, 0.0005144900000000, -0.0012065300000000 ] - [ 0.0002606700000000, 0.0007188600000000, -0.0004759200000000 ] - [ -0.0001151500000000, -0.0010489300000000, -0.0000556400000000 ] - [ 0.0001537900000000, -0.0002823400000000, -0.0000793900000000 ] - [ 0.0000000000000000, 0.0006556900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003273900000000, 0.0000000000000000 ] - [ 0.0001199800000000, 0.0014293400000000, 0.0001182200000000 ] - [ 0.0000973300000000, 0.0004307400000000, -0.0001447500000000 ] - [ -0.0001537900000000, -0.0002823400000000, 0.0000793900000000 ] - [ 0.0001151500000000, -0.0010489300000000, 0.0000556400000000 ] - [ 0.0002632200000000, -0.0004262000000000, 0.0002444200000000 ] - [ -0.0002144300000000, -0.0004659400000000, 0.0000629800000000 ] - [ 0.0005591100000000, -0.0008759700000000, -0.0006619300000000 ] - [ 0.0000297700000000, -0.0012575700000000, -0.0002044300000000 ] - [ -0.0000156800000000, 0.0002739200000000, 0.0000921400000000 ] - [ 0.0000277800000000, 0.0002013700000000, 0.0003612600000000 ] - [ 0.0011091300000000, -0.0006584500000000, 0.0003931100000000 ] - [ -0.0011091300000000, -0.0006584500000000, -0.0003931100000000 ] - [ -0.0002632200000000, -0.0004262000000000, -0.0002444200000000 ] - [ 0.0002144300000000, -0.0004659400000000, -0.0000629800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0138141500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001826100000000, 0.0000000000000000 ] - [ -0.0003800300000000, -0.0007007300000000, 0.0003112000000000 ] - [ 0.0003800300000000, -0.0007007300000000, -0.0003112000000000 ] - [ 0.0000000000000000, -0.0005611400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005288600000000, 0.0000000000000000 ] - [ -0.0004623000000000, 0.0007140700000000, -0.0003406400000000 ] - [ 0.0004623000000000, 0.0007140700000000, 0.0003406400000000 ] - [ 0.0013110800000000, 0.0021882300000000, 0.0006835300000000 ] - [ -0.0004418700000000, 0.0009534400000000, 0.0002256000000000 ] - [ -0.0013110800000000, 0.0021882300000000, -0.0006835300000000 ] - [ 0.0004418700000000, 0.0009534400000000, -0.0002256000000000 ] - [ 0.0008496600000000, 0.0000843800000000, 0.0001718900000000 ] - [ -0.0025319500000000, -0.0033930900000000, -0.0022120200000000 ] - [ 0.0025319500000000, -0.0033930900000000, 0.0022120200000000 ] - [ -0.0008496600000000, 0.0000843800000000, -0.0001718900000000 ] - [ 0.0018106000000000, -0.0046026700000000, -0.0008465000000000 ] - [ -0.0003737800000000, -0.0003908400000000, 0.0000341800000000 ] - [ -0.0018106000000000, -0.0046026700000000, 0.0008465000000000 ] - [ 0.0003737800000000, -0.0003908400000000, -0.0000341800000000 ] - [ 0.0007216100000000, -0.0006291000000000, -0.0019169700000000 ] - [ -0.0007170900000000, 0.0004177700000000, 0.0003090500000000 ] - [ 0.0007170900000000, 0.0004177700000000, -0.0003090500000000 ] - [ -0.0007216100000000, -0.0006291000000000, 0.0019169700000000 ] - [ -0.0002993300000000, 0.0007040100000000, 0.0004840600000000 ] - [ -0.0003587300000000, 0.0006142300000000, 0.0007025100000000 ] - [ -0.0000141400000000, 0.0002273000000000, -0.0002022900000000 ] - [ 0.0013982800000000, -0.0018094800000000, -0.0014929800000000 ] - [ -0.0002383500000000, -0.0009683800000000, 0.0002798700000000 ] - [ 0.0001931300000000, -0.0007401900000000, 0.0007869000000000 ] - [ 0.0005277400000000, 0.0019827700000000, -0.0003002000000000 ] - [ -0.0001249600000000, 0.0003129800000000, 0.0001229100000000 ] - [ 0.0002993300000000, 0.0007040100000000, -0.0004840600000000 ] - [ 0.0003587300000000, 0.0006142300000000, -0.0007025100000000 ] - [ 0.0000533500000000, -0.0004767400000000, -0.0001254600000000 ] - [ 0.0003155700000000, -0.0003892000000000, -0.0004849700000000 ] - [ 0.0000000000000000, 0.0006232900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003470600000000, 0.0000000000000000 ] - [ -0.0005277400000000, 0.0019827700000000, 0.0003002000000000 ] - [ 0.0001249600000000, 0.0003129800000000, -0.0001229100000000 ] - [ -0.0003155700000000, -0.0003892000000000, 0.0004849700000000 ] - [ -0.0000533500000000, -0.0004767400000000, 0.0001254600000000 ] - [ -0.0005159200000000, -0.0016758500000000, -0.0006056900000000 ] - [ -0.0002035600000000, -0.0004265400000000, -0.0000207200000000 ] - [ -0.0001931300000000, -0.0007401900000000, -0.0007869000000000 ] - [ 0.0002383500000000, -0.0009683800000000, -0.0002798700000000 ] - [ -0.0013982800000000, -0.0018094800000000, 0.0014929800000000 ] - [ 0.0000141400000000, 0.0002273000000000, 0.0002022900000000 ] - [ -0.0002413100000000, -0.0001487200000000, 0.0001939300000000 ] - [ 0.0002413100000000, -0.0001487200000000, -0.0001939300000000 ] - [ 0.0005159200000000, -0.0016758500000000, 0.0006056900000000 ] - [ 0.0002035600000000, -0.0004265400000000, 0.0000207200000000 ] - [ 0.0003965400000000, 0.0013105800000000, -0.0004059200000000 ] - [ -0.0000976200000000, 0.0010062900000000, 0.0002838000000000 ] - [ 0.0003254300000000, 0.0005159700000000, 0.0001839400000000 ] - [ 0.0002808400000000, 0.0004431200000000, -0.0000833700000000 ] - [ -0.0003307800000000, -0.0004402700000000, 0.0005550400000000 ] - [ 0.0001963600000000, -0.0008230500000000, 0.0001016300000000 ] - [ -0.0002989200000000, -0.0013800400000000, 0.0003643200000000 ] - [ -0.0003194000000000, -0.0003726600000000, 0.0000983200000000 ] - [ -0.0003965400000000, 0.0013105800000000, 0.0004059200000000 ] - [ 0.0000976200000000, 0.0010062900000000, -0.0002838000000000 ] - [ 0.0005310500000000, 0.0010089200000000, -0.0001895000000000 ] - [ 0.0002620000000000, 0.0002454100000000, -0.0001626200000000 ] - [ 0.0000000000000000, -0.0001542900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001719700000000, 0.0000000000000000 ] - [ 0.0002989200000000, -0.0013800400000000, -0.0003643200000000 ] - [ 0.0003194000000000, -0.0003726600000000, -0.0000983200000000 ] - [ -0.0002620000000000, 0.0002454100000000, 0.0001626200000000 ] - [ -0.0005310500000000, 0.0010089200000000, 0.0001895000000000 ] - [ -0.0005526400000000, -0.0002645100000000, -0.0000659000000000 ] - [ -0.0000814000000000, -0.0002268200000000, 0.0001130400000000 ] - [ -0.0001963600000000, -0.0008230500000000, -0.0001016300000000 ] - [ 0.0003307800000000, -0.0004402700000000, -0.0005550400000000 ] - [ -0.0002808400000000, 0.0004431200000000, 0.0000833700000000 ] - [ -0.0003254300000000, 0.0005159700000000, -0.0001839400000000 ] - [ -0.0011103700000000, 0.0001820100000000, -0.0003949500000000 ] - [ 0.0011103700000000, 0.0001820100000000, 0.0003949500000000 ] - [ 0.0005526400000000, -0.0002645100000000, 0.0000659000000000 ] - [ 0.0000814000000000, -0.0002268200000000, -0.0001130400000000 ]- atom: 1 displacement: [ -0.0055375426883031, 0.0000000000000000, 0.0083268013651835 ] forces: - [ 0.0081691200000000, -0.0023600800000000, -0.0098649500000000 ] - [ -0.0002892100000000, -0.0000923200000000, 0.0006549800000000 ] - [ -0.0001857300000000, -0.0003163900000000, 0.0003311000000000 ] - [ -0.0001876500000000, 0.0006162100000000, 0.0003329600000000 ] - [ -0.0001891600000000, -0.0000904400000000, -0.0004950200000000 ] - [ 0.0002142600000000, -0.0000901300000000, 0.0005643400000000 ] - [ 0.0003804600000000, 0.0001763500000000, -0.0002117100000000 ] - [ 0.0003823000000000, 0.0001213000000000, -0.0002080700000000 ] - [ -0.0061198700000000, 0.0007056900000000, -0.0008940500000000 ] - [ 0.0001723400000000, 0.0001155200000000, 0.0011771700000000 ] - [ -0.0054223500000000, -0.0005851600000000, -0.0009891500000000 ] - [ 0.0008858300000000, 0.0000110100000000, 0.0010842100000000 ] - [ 0.0002461500000000, 0.0001741900000000, 0.0002274900000000 ] - [ 0.0024858400000000, 0.0008144200000000, 0.0003620500000000 ] - [ 0.0017506800000000, -0.0008140600000000, 0.0004395700000000 ] - [ -0.0004644600000000, -0.0001901500000000, 0.0003198400000000 ] - [ 0.0002457100000000, -0.0004293000000000, -0.0008997900000000 ] - [ -0.0005978900000000, 0.0002720400000000, 0.0005801000000000 ] - [ 0.0009578800000000, 0.0005612500000000, -0.0009888800000000 ] - [ 0.0001196500000000, -0.0001372600000000, 0.0004901800000000 ] - [ 0.0003203300000000, 0.0030106700000000, 0.0021798100000000 ] - [ -0.0015905400000000, -0.0009823000000000, 0.0000161400000000 ] - [ -0.0023220200000000, 0.0009750200000000, 0.0001052700000000 ] - [ -0.0004062900000000, -0.0030060700000000, 0.0022532600000000 ] - [ 0.0005348600000000, 0.0016918600000000, 0.0002515300000000 ] - [ -0.0002393200000000, 0.0008618700000000, 0.0001175300000000 ] - [ 0.0001951000000000, 0.0003479300000000, -0.0002581900000000 ] - [ -0.0008011000000000, 0.0014218600000000, 0.0010290600000000 ] - [ -0.0000660600000000, -0.0009907300000000, 0.0001704600000000 ] - [ -0.0005735500000000, -0.0004609400000000, 0.0009918600000000 ] - [ -0.0004685100000000, -0.0003427000000000, 0.0005664000000000 ] - [ -0.0001091000000000, 0.0001348700000000, -0.0001625700000000 ] - [ 0.0008918700000000, 0.0000831200000000, -0.0005066900000000 ] - [ 0.0001172300000000, 0.0009137000000000, -0.0006397300000000 ] - [ 0.0004583300000000, -0.0000033800000000, -0.0003134400000000 ] - [ 0.0005125600000000, 0.0010547700000000, -0.0001606600000000 ] - [ 0.0001003800000000, 0.0002722900000000, 0.0001464300000000 ] - [ -0.0000216300000000, 0.0002729300000000, -0.0000965700000000 ] - [ -0.0000518600000000, 0.0004448800000000, 0.0003236600000000 ] - [ 0.0003091800000000, -0.0000319300000000, -0.0004062300000000 ] - [ 0.0001061800000000, -0.0010312200000000, 0.0001359400000000 ] - [ 0.0000391900000000, 0.0000169400000000, -0.0000695100000000 ] - [ 0.0005827500000000, 0.0010392600000000, 0.0016527400000000 ] - [ -0.0003139500000000, -0.0003769400000000, -0.0003348100000000 ] - [ -0.0002090000000000, -0.0011981200000000, 0.0002357700000000 ] - [ 0.0002914100000000, -0.0006642400000000, -0.0005900000000000 ] - [ -0.0010688400000000, -0.0007092800000000, 0.0012370700000000 ] - [ -0.0001006800000000, 0.0004157100000000, -0.0000816400000000 ] - [ 0.0004162300000000, -0.0008703900000000, -0.0003549900000000 ] - [ 0.0004157900000000, 0.0004353500000000, -0.0003536400000000 ] - [ 0.0008077700000000, -0.0017351000000000, 0.0015120500000000 ] - [ -0.0000194500000000, -0.0002665600000000, -0.0005102500000000 ] - [ -0.0006880600000000, 0.0006884500000000, 0.0012136100000000 ] - [ 0.0000254500000000, 0.0010780200000000, 0.0001123000000000 ] - [ -0.0004390400000000, 0.0000800500000000, -0.0004413500000000 ] - [ 0.0007358000000000, 0.0006560100000000, 0.0001357300000000 ] - [ 0.0003386000000000, -0.0017311000000000, -0.0000642200000000 ] - [ -0.0000890200000000, -0.0005488200000000, 0.0005332100000000 ] - [ -0.0010072200000000, 0.0012643100000000, 0.0003232500000000 ] - [ -0.0001405100000000, -0.0000322200000000, -0.0002492600000000 ] - [ -0.0003280000000000, 0.0010761500000000, 0.0004589600000000 ] - [ 0.0003847500000000, 0.0006938500000000, -0.0006478400000000 ] - [ 0.0001023300000000, 0.0000419900000000, -0.0001069900000000 ] - [ 0.0003339100000000, -0.0000086600000000, -0.0002133900000000 ] - [ 0.0024021400000000, 0.0002745400000000, 0.0009189100000000 ] - [ -0.0006489800000000, 0.0002731500000000, -0.0003636400000000 ] - [ -0.0005356800000000, -0.0011437200000000, 0.0000840500000000 ] - [ 0.0002760900000000, 0.0001392600000000, -0.0004942000000000 ] - [ -0.0000827600000000, 0.0000202300000000, 0.0000301000000000 ] - [ -0.0003130400000000, -0.0000339800000000, 0.0001347100000000 ] - [ -0.0001550900000000, -0.0003926200000000, 0.0002661700000000 ] - [ -0.0002210800000000, -0.0003491600000000, -0.0000957400000000 ] - [ 0.0002689900000000, -0.0011096000000000, -0.0002249000000000 ] - [ 0.0006956300000000, 0.0000713100000000, -0.0008215600000000 ] - [ 0.0004458400000000, 0.0001044700000000, 0.0003139100000000 ] - [ -0.0007297700000000, 0.0006803900000000, -0.0002632500000000 ] - [ -0.0005625500000000, -0.0000020500000000, -0.0002247000000000 ] - [ -0.0005718700000000, -0.0004285300000000, -0.0002275500000000 ] - [ 0.0001398000000000, -0.0002521600000000, 0.0000886800000000 ] - [ 0.0000721700000000, -0.0002953900000000, -0.0002734500000000 ]- atom: 9 displacement: [ 0.0099997308512654, 0.0000000000000000, -0.0000733682646055 ] forces: - [ 0.0076992700000000, -0.0017881600000000, -0.0017895400000000 ] - [ -0.0004531800000000, -0.0000359900000000, 0.0003187900000000 ] - [ 0.0008861600000000, -0.0003646800000000, 0.0004508700000000 ] - [ -0.0005775500000000, 0.0029841700000000, 0.0021537100000000 ] - [ -0.0003714200000000, -0.0023022400000000, 0.0004791400000000 ] - [ 0.0002499300000000, -0.0001043900000000, -0.0001317400000000 ] - [ -0.0017503300000000, -0.0002551600000000, -0.0012325300000000 ] - [ 0.0012803800000000, 0.0011992200000000, -0.0015036100000000 ] - [ -0.4495998400000000, 0.0407825100000000, -0.0329115700000000 ] - [ 0.0007728800000000, -0.0000873200000000, -0.0002892800000000 ] - [ 0.0251346800000000, -0.0015854900000000, 0.0066430100000000 ] - [ 0.0013466300000000, -0.0002086300000000, 0.0006487200000000 ] - [ -0.0017738800000000, -0.0002538000000000, 0.0009135200000000 ] - [ 0.0043830400000000, -0.0007744400000000, -0.0000250400000000 ] - [ 0.0007765800000000, 0.0038157800000000, -0.0031154200000000 ] - [ 0.0007682000000000, -0.0013279700000000, -0.0034433200000000 ] - [ 0.0018064000000000, -0.0003197600000000, -0.0000889200000000 ] - [ -0.0011683400000000, 0.0002656500000000, 0.0004221100000000 ] - [ 0.0011088200000000, -0.0003097300000000, -0.0000531000000000 ] - [ 0.0000714700000000, -0.0003690400000000, -0.0002299400000000 ] - [ 0.0018685600000000, -0.0003222700000000, -0.0003102700000000 ] - [ -0.0052344200000000, -0.0004871300000000, 0.0020570600000000 ] - [ 0.0012040000000000, 0.0016495800000000, 0.0010057000000000 ] - [ 0.0011996000000000, -0.0010368000000000, 0.0007956300000000 ] - [ -0.0022945200000000, 0.0014347600000000, -0.0013863100000000 ] - [ -0.0004477800000000, 0.0007591800000000, 0.0003548800000000 ] - [ 0.0005986300000000, 0.0006474200000000, -0.0002985700000000 ] - [ -0.0022561100000000, -0.0006918300000000, -0.0008422300000000 ] - [ 0.0004182100000000, -0.0012088400000000, 0.0002761600000000 ] - [ -0.0019857700000000, 0.0005227200000000, 0.0014048200000000 ] - [ 0.0001234900000000, -0.0008002400000000, 0.0003938900000000 ] - [ -0.0002616800000000, 0.0003537400000000, 0.0002913100000000 ] - [ 0.0751767300000000, -0.0731508000000000, -0.0272772200000000 ] - [ -0.0001665400000000, 0.0011335500000000, -0.0000942200000000 ] - [ -0.0000837500000000, -0.0012331300000000, -0.0012629800000000 ] - [ -0.0003929300000000, 0.0003113900000000, -0.0005209700000000 ] - [ -0.0007964300000000, 0.0000697200000000, -0.0002268700000000 ] - [ 0.0002573000000000, 0.0002817300000000, 0.0000340500000000 ] - [ -0.0004930800000000, 0.0006780300000000, 0.0002125600000000 ] - [ 0.0004165400000000, -0.0001987000000000, -0.0005581900000000 ] - [ -0.0007094800000000, 0.0004939600000000, 0.0007668600000000 ] - [ 0.0019451700000000, -0.0015819800000000, -0.0000253600000000 ] - [ 0.1784084500000000, 0.0611064200000000, 0.0543678700000000 ] - [ -0.0005306100000000, -0.0005275600000000, -0.0000263500000000 ] - [ 0.0011179000000000, -0.0025491300000000, -0.0003395300000000 ] - [ -0.0001429500000000, -0.0008625800000000, 0.0001440100000000 ] - [ -0.0005528900000000, -0.0001156700000000, 0.0007876400000000 ] - [ 0.0008773800000000, 0.0002625200000000, 0.0006024000000000 ] - [ -0.0008606500000000, -0.0003266400000000, -0.0002985600000000 ] - [ -0.0000084800000000, 0.0008223400000000, -0.0004957400000000 ] - [ -0.0031671700000000, 0.0000172000000000, -0.0006205400000000 ] - [ -0.0002827600000000, -0.0001268600000000, -0.0009159800000000 ] - [ -0.0005857300000000, 0.0012405400000000, 0.0006362300000000 ] - [ 0.0000603400000000, 0.0009593600000000, 0.0002451600000000 ] - [ -0.0002088500000000, 0.0001828700000000, -0.0001000400000000 ] - [ 0.0018592700000000, 0.0006660200000000, 0.0005436100000000 ] - [ -0.0005229000000000, -0.0005560800000000, 0.0004489700000000 ] - [ 0.0005558900000000, -0.0013764700000000, 0.0000003700000000 ] - [ -0.0025815700000000, -0.0010966900000000, 0.0002415200000000 ] - [ -0.0001313000000000, -0.0000363600000000, 0.0000082900000000 ] - [ -0.0005436700000000, 0.0015976200000000, -0.0002405400000000 ] - [ 0.0004835500000000, 0.0005688200000000, -0.0006463200000000 ] - [ -0.0005708000000000, -0.0009097800000000, 0.0003861600000000 ] - [ 0.0004216100000000, 0.0007912100000000, 0.0008495800000000 ] - [ 0.0965359600000000, 0.0437561600000000, 0.0278593700000000 ] - [ -0.0005535000000000, 0.0002564800000000, -0.0001297700000000 ] - [ 0.0747016000000000, -0.0676585800000000, -0.0245314300000000 ] - [ -0.0000159100000000, 0.0002535600000000, 0.0001437900000000 ] - [ 0.0001125900000000, -0.0001630800000000, -0.0003865300000000 ] - [ -0.0009940800000000, 0.0007137600000000, 0.0003940200000000 ] - [ -0.0008948900000000, -0.0007631100000000, -0.0000029800000000 ] - [ 0.0000908700000000, -0.0001785200000000, 0.0001475500000000 ] - [ -0.0003183900000000, -0.0013667300000000, -0.0002333800000000 ] - [ 0.0001784500000000, -0.0008789200000000, -0.0005685500000000 ] - [ -0.0001412700000000, 0.0001443500000000, -0.0004312700000000 ] - [ -0.0008500400000000, 0.0004851600000000, -0.0000278000000000 ] - [ 0.0010656500000000, -0.0002416300000000, 0.0003203700000000 ] - [ -0.0012191300000000, -0.0005016100000000, -0.0002475400000000 ] - [ 0.0003932200000000, 0.0002752500000000, 0.0000548700000000 ] - [ 0.0001391900000000, -0.0004482100000000, 0.0000555000000000 ]- atom: 9 displacement: [ -0.0099997308512654, 0.0000000000000000, 0.0000733682646055 ] forces: - [ -0.0077569900000000, 0.0015559100000000, 0.0018048200000000 ] - [ 0.0004552300000000, -0.0002061800000000, -0.0003228900000000 ] - [ -0.0008922000000000, 0.0006121000000000, -0.0004545600000000 ] - [ 0.0005727700000000, -0.0027506400000000, -0.0021598000000000 ] - [ 0.0003764700000000, 0.0020691000000000, -0.0004796300000000 ] - [ -0.0002498800000000, -0.0001359900000000, 0.0001290900000000 ] - [ 0.0017511000000000, 0.0004983700000000, 0.0012422800000000 ] - [ -0.0012807200000000, -0.0009568800000000, 0.0015062500000000 ] - [ 0.4519936300000000, -0.0391202500000000, 0.0345433000000000 ] - [ -0.0014942200000000, 0.0001573400000000, 0.0003783600000000 ] - [ -0.0242848600000000, 0.0019446600000000, -0.0066824800000000 ] - [ -0.0006328600000000, 0.0002806800000000, -0.0007424400000000 ] - [ 0.0024984000000000, 0.0001823100000000, -0.0010117500000000 ] - [ -0.0036786200000000, 0.0006987300000000, -0.0000670400000000 ] - [ -0.0014823100000000, -0.0038980700000000, 0.0032261000000000 ] - [ -0.0014860100000000, 0.0012542600000000, 0.0035403100000000 ] - [ -0.0025314500000000, 0.0003988500000000, 0.0001824300000000 ] - [ 0.0004541000000000, -0.0001918900000000, -0.0003335200000000 ] - [ -0.0003939500000000, 0.0003787800000000, -0.0000370800000000 ] - [ 0.0006443600000000, 0.0004442200000000, 0.0001384400000000 ] - [ -0.0011593200000000, 0.0002531000000000, 0.0002221300000000 ] - [ 0.0059628900000000, 0.0003949900000000, -0.0021469300000000 ] - [ -0.0019199200000000, -0.0017328700000000, -0.0009182700000000 ] - [ -0.0019209800000000, 0.0009722600000000, -0.0007118500000000 ] - [ 0.0018858000000000, 0.0002274300000000, 0.0021498500000000 ] - [ 0.0000907700000000, 0.0009546000000000, 0.0004043700000000 ] - [ -0.0003065800000000, 0.0000545000000000, 0.0001236500000000 ] - [ 0.0025640200000000, 0.0014016700000000, 0.0006697500000000 ] - [ -0.0007788300000000, -0.0005029600000000, 0.0004844100000000 ] - [ 0.0016230500000000, -0.0022340900000000, -0.0006468800000000 ] - [ -0.0005410000000000, 0.0008528300000000, -0.0001537700000000 ] - [ -0.0001555900000000, -0.0003090100000000, -0.0000470900000000 ] - [ -0.0740335600000000, 0.0722339400000000, 0.0255554200000000 ] - [ 0.0005249800000000, 0.0005809700000000, -0.0006657700000000 ] - [ 0.0004975600000000, 0.0011940400000000, 0.0010251500000000 ] - [ 0.0008115000000000, -0.0003609000000000, 0.0002830400000000 ] - [ 0.0007979600000000, 0.0004180400000000, 0.0002271400000000 ] - [ -0.0002576600000000, 0.0002052700000000, -0.0000337000000000 ] - [ 0.0009131800000000, -0.0006366900000000, -0.0004585100000000 ] - [ -0.0000000900000000, 0.0002446600000000, 0.0003165600000000 ] - [ 0.0002951400000000, -0.0005442400000000, -0.0005291900000000 ] - [ -0.0023684200000000, 0.0015555200000000, 0.0002609100000000 ] - [ -0.1869851100000000, -0.0661600400000000, -0.0579518900000000 ] - [ 0.0002385800000000, -0.0001744500000000, 0.0002047300000000 ] - [ -0.0007826100000000, 0.0008258500000000, -0.0003528400000000 ] - [ 0.0005014600000000, -0.0008493800000000, -0.0009030300000000 ] - [ 0.0002586600000000, 0.0008262900000000, -0.0006179500000000 ] - [ -0.0011768500000000, 0.0004420600000000, -0.0004282400000000 ] - [ 0.0008628600000000, -0.0001603100000000, 0.0002991300000000 ] - [ 0.0000045600000000, -0.0013185200000000, 0.0004999000000000 ] - [ 0.0035700500000000, -0.0008237200000000, 0.0004731300000000 ] - [ 0.0005773200000000, -0.0005770400000000, 0.0007422600000000 ] - [ 0.0002253100000000, 0.0004707800000000, 0.0001226800000000 ] - [ -0.0004191600000000, 0.0007543100000000, 0.0005151100000000 ] - [ 0.0005048100000000, 0.0005205600000000, -0.0000766300000000 ] - [ -0.0015637000000000, 0.0000350800000000, -0.0007188200000000 ] - [ 0.0001668100000000, -0.0011617200000000, 0.0003097900000000 ] - [ -0.0009169700000000, -0.0003340200000000, 0.0007595200000000 ] - [ 0.0021962200000000, 0.0011715300000000, -0.0000082600000000 ] - [ -0.0002865300000000, 0.0000830500000000, 0.0002359300000000 ] - [ 0.0009063300000000, 0.0001090100000000, -0.0005200900000000 ] - [ -0.0001261600000000, 0.0011454200000000, -0.0001129700000000 ] - [ 0.0009873300000000, 0.0008617400000000, -0.0006321400000000 ] - [ -0.0000100600000000, -0.0008410700000000, -0.0010946500000000 ] - [ -0.0915173600000000, -0.0405642500000000, -0.0256975400000000 ] - [ 0.0005557500000000, 0.0002312300000000, 0.0001307000000000 ] - [ -0.0750402200000000, 0.0702464700000000, 0.0251508200000000 ] - [ 0.0004332400000000, -0.0002066700000000, -0.0003867700000000 ] - [ -0.0005312500000000, 0.0001154700000000, 0.0006320900000000 ] - [ 0.0005806700000000, -0.0007639800000000, -0.0001511800000000 ] - [ 0.0006027900000000, 0.0000606400000000, 0.0001796900000000 ] - [ -0.0003858300000000, -0.0005257200000000, 0.0000289700000000 ] - [ 0.0006774900000000, -0.0003464000000000, -0.0005264100000000 ] - [ 0.0001783100000000, -0.0008369000000000, -0.0001889100000000 ] - [ -0.0001565200000000, 0.0005582600000000, 0.0006073600000000 ] - [ 0.0005570400000000, 0.0002176100000000, 0.0002058900000000 ] - [ -0.0010716400000000, -0.0002470100000000, -0.0003221100000000 ] - [ 0.0012210100000000, 0.0000134200000000, 0.0002467800000000 ] - [ -0.0000984400000000, -0.0009799900000000, -0.0002321500000000 ] - [ 0.0001549100000000, -0.0002560500000000, -0.0002324500000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0021467400000000, -0.0022385800000000, -0.0006559100000000 ] - [ 0.0001376100000000, -0.0010069100000000, 0.0001523000000000 ] - [ -0.0000192300000000, 0.0000346100000000, 0.0002066300000000 ] - [ 0.0023786600000000, 0.0035060400000000, 0.0025590100000000 ] - [ -0.0011177800000000, 0.0045611000000000, -0.0013430200000000 ] - [ -0.0000697400000000, 0.0003388400000000, 0.0001990100000000 ] - [ 0.0000302100000000, 0.0007331100000000, 0.0036375000000000 ] - [ 0.0007328100000000, -0.0003105200000000, -0.0006867800000000 ] - [ 0.0384955500000000, -0.4211615700000000, -0.1451725300000000 ] - [ -0.0004778400000000, -0.0005791700000000, 0.0004706500000000 ] - [ 0.0021436500000000, -0.0158647800000000, 0.0021180600000000 ] - [ 0.0006077000000000, -0.0013960300000000, 0.0005874700000000 ] - [ 0.0001349000000000, -0.0004807100000000, -0.0007817200000000 ] - [ -0.0003789300000000, -0.0004864500000000, -0.0001849300000000 ] - [ 0.0009206400000000, 0.0009425200000000, -0.0016531900000000 ] - [ -0.0041701600000000, 0.0009398100000000, 0.0052496800000000 ] - [ -0.0007175800000000, 0.0013167900000000, 0.0001474000000000 ] - [ -0.0001267000000000, 0.0011484000000000, 0.0003969900000000 ] - [ 0.0006884900000000, 0.0045546300000000, -0.0011892000000000 ] - [ 0.0007672800000000, 0.0018801400000000, 0.0000665800000000 ] - [ 0.0000733100000000, 0.0004735000000000, 0.0003737600000000 ] - [ -0.0001206800000000, 0.0065116100000000, -0.0049210800000000 ] - [ 0.0006483700000000, 0.0008517000000000, 0.0002797900000000 ] - [ -0.0020594500000000, 0.0008550300000000, -0.0007706300000000 ] - [ 0.0035098500000000, 0.0029750300000000, 0.0020701700000000 ] - [ -0.0000097300000000, 0.0012474700000000, 0.0000770200000000 ] - [ 0.0003166900000000, 0.0005173500000000, -0.0001000200000000 ] - [ -0.0002732000000000, 0.0005973900000000, 0.0000281000000000 ] - [ -0.0002332800000000, -0.0003839300000000, 0.0003589000000000 ] - [ 0.0000815900000000, 0.0000276000000000, 0.0009194700000000 ] - [ -0.0019103200000000, -0.0028431400000000, 0.0012986500000000 ] - [ -0.0004136600000000, -0.0010302900000000, -0.0002735800000000 ] - [ -0.0678766900000000, 0.1500083600000000, 0.0481274300000000 ] - [ 0.0000944400000000, 0.0010008300000000, -0.0003498000000000 ] - [ -0.0003642800000000, -0.0005296200000000, -0.0006180600000000 ] - [ 0.0002832200000000, 0.0003171800000000, 0.0000288700000000 ] - [ 0.0002039600000000, 0.0000363000000000, 0.0001264100000000 ] - [ -0.0001707500000000, 0.0000523400000000, -0.0001405000000000 ] - [ 0.0007407100000000, -0.0005858600000000, -0.0000205100000000 ] - [ 0.0003499500000000, -0.0004722700000000, -0.0004562400000000 ] - [ 0.0002489000000000, -0.0001196900000000, -0.0003159400000000 ] - [ 0.0007207500000000, 0.0003672500000000, -0.0007643900000000 ] - [ 0.0637918400000000, 0.0624005700000000, 0.0302175200000000 ] - [ -0.0001763000000000, -0.0002832800000000, -0.0001409800000000 ] - [ 0.0002015600000000, 0.0002175000000000, -0.0002795500000000 ] - [ 0.0009395200000000, 0.0004183700000000, -0.0010268800000000 ] - [ -0.0006574000000000, 0.0006320100000000, 0.0001528300000000 ] - [ -0.0001877800000000, 0.0005990200000000, -0.0014974300000000 ] - [ -0.0002103400000000, -0.0002009400000000, -0.0001287100000000 ] - [ 0.0015190800000000, -0.0003840400000000, 0.0009276100000000 ] - [ -0.0015728900000000, 0.0022760700000000, -0.0007935500000000 ] - [ -0.0003579300000000, 0.0001309500000000, -0.0006115500000000 ] - [ -0.0004101800000000, -0.0010486600000000, 0.0005849400000000 ] - [ -0.0007501200000000, 0.0000554000000000, 0.0010589700000000 ] - [ 0.0002939600000000, 0.0001566500000000, -0.0002426100000000 ] - [ -0.0008965300000000, -0.0009747900000000, 0.0001342800000000 ] - [ -0.0000518800000000, -0.0011805200000000, 0.0002207600000000 ] - [ 0.0004607500000000, -0.0029156100000000, 0.0002266700000000 ] - [ -0.0003743800000000, 0.0009777500000000, -0.0002723900000000 ] - [ 0.0000300000000000, 0.0007041400000000, -0.0001693200000000 ] - [ 0.0005490600000000, 0.0002483200000000, -0.0005160600000000 ] - [ 0.0002829600000000, 0.0004943500000000, -0.0005898400000000 ] - [ 0.0001103700000000, -0.0003428200000000, -0.0000920800000000 ] - [ 0.0005268000000000, -0.0011999900000000, -0.0012434400000000 ] - [ 0.0360414600000000, 0.0616018300000000, 0.0161023300000000 ] - [ -0.0001541100000000, 0.0004303800000000, -0.0001070800000000 ] - [ -0.0718647900000000, 0.1485282600000000, 0.0486544000000000 ] - [ 0.0001276500000000, 0.0003819500000000, -0.0001668200000000 ] - [ -0.0001860800000000, -0.0000334500000000, 0.0003949600000000 ] - [ -0.0003564700000000, -0.0003036100000000, 0.0001300400000000 ] - [ -0.0000972500000000, -0.0007009000000000, 0.0000547800000000 ] - [ -0.0004071100000000, -0.0007548000000000, -0.0001606300000000 ] - [ 0.0000023500000000, -0.0013921200000000, -0.0001844900000000 ] - [ 0.0001762400000000, -0.0015070300000000, -0.0002383900000000 ] - [ -0.0006379300000000, -0.0002456900000000, -0.0000328000000000 ] - [ 0.0004187100000000, -0.0000645400000000, 0.0003106100000000 ] - [ 0.0000512800000000, -0.0001611100000000, 0.0001873000000000 ] - [ 0.0012178000000000, -0.0006024300000000, 0.0001290500000000 ] - [ 0.0007423900000000, -0.0017043600000000, 0.0000018700000000 ] - [ 0.0002132000000000, -0.0005582200000000, -0.0000761900000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021545100000000, 0.0019896700000000, 0.0006515400000000 ] - [ -0.0001363600000000, 0.0007636500000000, -0.0001563200000000 ] - [ 0.0000182200000000, 0.0002083800000000, -0.0002063000000000 ] - [ -0.0023943300000000, -0.0032611300000000, -0.0025670000000000 ] - [ 0.0011293400000000, -0.0048107700000000, 0.0013415200000000 ] - [ 0.0000699700000000, -0.0005795700000000, -0.0002007000000000 ] - [ -0.0000326900000000, -0.0004953100000000, -0.0036361300000000 ] - [ -0.0007317500000000, 0.0005472600000000, 0.0006926700000000 ] - [ -0.0395056300000000, 0.4204537800000000, 0.1455268800000000 ] - [ -0.0002391200000000, 0.0006507500000000, -0.0003804500000000 ] - [ -0.0014198500000000, 0.0160262200000000, -0.0022087000000000 ] - [ 0.0001081300000000, 0.0014664200000000, -0.0006762000000000 ] - [ 0.0005817000000000, 0.0004112100000000, 0.0006934000000000 ] - [ 0.0010964300000000, 0.0004219700000000, 0.0000997100000000 ] - [ -0.0016366200000000, -0.0010083800000000, 0.0017366500000000 ] - [ 0.0034678800000000, -0.0010116400000000, -0.0051501000000000 ] - [ -0.0000006600000000, -0.0012440600000000, -0.0000580000000000 ] - [ -0.0005894500000000, -0.0010771200000000, -0.0003082900000000 ] - [ 0.0000160200000000, -0.0045016200000000, 0.0011054100000000 ] - [ -0.0000471500000000, -0.0018024800000000, -0.0001584500000000 ] - [ 0.0006420900000000, -0.0005489500000000, -0.0004644700000000 ] - [ 0.0008329300000000, -0.0065764600000000, 0.0048153400000000 ] - [ -0.0013642500000000, -0.0009350400000000, -0.0001915700000000 ] - [ 0.0013344400000000, -0.0009314800000000, 0.0008600600000000 ] - [ -0.0039011700000000, -0.0012668600000000, -0.0013298700000000 ] - [ -0.0003478700000000, 0.0004659900000000, 0.0006812000000000 ] - [ -0.0000247400000000, 0.0001841400000000, -0.0000777000000000 ] - [ 0.0005648900000000, 0.0001018700000000, -0.0002075000000000 ] - [ -0.0001242100000000, -0.0013326700000000, 0.0004002500000000 ] - [ -0.0004411900000000, -0.0017416000000000, -0.0001601300000000 ] - [ 0.0015081000000000, 0.0029104300000000, -0.0010662100000000 ] - [ -0.0000048100000000, 0.0010737700000000, 0.0005175200000000 ] - [ 0.0728347500000000, -0.1544102900000000, -0.0519672100000000 ] - [ 0.0002636800000000, 0.0007136100000000, -0.0004100200000000 ] - [ 0.0007830900000000, 0.0004860700000000, 0.0003767300000000 ] - [ 0.0001355800000000, -0.0003599400000000, -0.0002740600000000 ] - [ -0.0002019500000000, 0.0004501700000000, -0.0001259400000000 ] - [ 0.0001704300000000, 0.0004348300000000, 0.0001406800000000 ] - [ -0.0003247700000000, 0.0006301900000000, -0.0002223100000000 ] - [ 0.0000678800000000, 0.0005193600000000, 0.0002133400000000 ] - [ -0.0006661800000000, 0.0000737000000000, 0.0005599400000000 ] - [ -0.0011121000000000, -0.0004012700000000, 0.0009317400000000 ] - [ -0.0658632200000000, -0.0630821200000000, -0.0307917500000000 ] - [ -0.0001177000000000, -0.0004202000000000, 0.0003179100000000 ] - [ 0.0001591000000000, -0.0019074800000000, -0.0004859500000000 ] - [ -0.0005819100000000, -0.0021321800000000, 0.0002661300000000 ] - [ 0.0003649800000000, 0.0000697000000000, 0.0000252700000000 ] - [ -0.0001183300000000, 0.0001081200000000, 0.0016733200000000 ] - [ 0.0002102200000000, -0.0002860400000000, 0.0001289800000000 ] - [ -0.0015185100000000, -0.0001033500000000, -0.0009275100000000 ] - [ 0.0019157100000000, -0.0030096800000000, 0.0006313000000000 ] - [ 0.0006513600000000, -0.0008355800000000, 0.0004332300000000 ] - [ 0.0000549900000000, 0.0027711800000000, 0.0001724600000000 ] - [ 0.0003880600000000, 0.0016552300000000, -0.0002943200000000 ] - [ 0.0000010700000000, 0.0005466800000000, 0.0000658500000000 ] - [ 0.0011938800000000, 0.0016810800000000, -0.0003071000000000 ] - [ -0.0003060700000000, -0.0005347500000000, 0.0005386200000000 ] - [ -0.0008160200000000, 0.0011993400000000, 0.0005326600000000 ] - [ -0.0000390000000000, -0.0009397300000000, 0.0005204400000000 ] - [ -0.0004468400000000, -0.0006570600000000, 0.0004133400000000 ] - [ -0.0001898000000000, 0.0014666400000000, -0.0002439000000000 ] - [ 0.0000751200000000, 0.0012204400000000, -0.0001691700000000 ] - [ 0.0003071100000000, 0.0002960700000000, -0.0001519900000000 ] - [ -0.0001159100000000, 0.0011444200000000, 0.0009982600000000 ] - [ -0.0342876700000000, -0.0604726700000000, -0.0153480700000000 ] - [ 0.0001543200000000, 0.0000569300000000, 0.0001070900000000 ] - [ 0.0679387800000000, -0.1423066100000000, -0.0459680000000000 ] - [ 0.0002894100000000, -0.0003351300000000, -0.0000766200000000 ] - [ -0.0002307900000000, -0.0000148400000000, -0.0001533100000000 ] - [ -0.0000561100000000, 0.0002513900000000, 0.0001122000000000 ] - [ -0.0001963800000000, -0.0000008700000000, 0.0001229600000000 ] - [ 0.0001139400000000, 0.0000516700000000, 0.0003375800000000 ] - [ 0.0003558900000000, -0.0003208100000000, -0.0005752800000000 ] - [ 0.0001846200000000, -0.0002052200000000, -0.0005196800000000 ] - [ 0.0003406600000000, 0.0009512000000000, 0.0002078000000000 ] - [ -0.0007119300000000, 0.0007673700000000, -0.0001329600000000 ] - [ -0.0000499400000000, -0.0003285200000000, -0.0001876300000000 ] - [ -0.0012196000000000, 0.0001111300000000, -0.0001313000000000 ] - [ -0.0004461700000000, 0.0010028400000000, -0.0001805300000000 ] - [ 0.0000794600000000, -0.0001454100000000, -0.0001012600000000 ]- atom: 9 displacement: [ -0.0055375426883031, 0.0000000000000000, 0.0083268013651835 ] forces: - [ -0.0046965200000000, 0.0002783600000000, -0.0002210000000000 ] - [ 0.0003603700000000, -0.0003182700000000, 0.0010192800000000 ] - [ -0.0005417200000000, 0.0002136300000000, -0.0000086300000000 ] - [ 0.0014907000000000, 0.0003281400000000, -0.0000057100000000 ] - [ -0.0000560200000000, 0.0018328600000000, -0.0013819500000000 ] - [ -0.0001565500000000, -0.0001204200000000, 0.0005956900000000 ] - [ 0.0007752600000000, 0.0018932000000000, 0.0027698600000000 ] - [ -0.0012831100000000, -0.0007695200000000, 0.0005154700000000 ] - [ 0.2201297000000000, -0.1424928500000000, -0.1167973700000000 ] - [ -0.0012585800000000, 0.0004565500000000, 0.0008813600000000 ] - [ -0.0078205600000000, -0.0006866300000000, -0.0003340700000000 ] - [ 0.0003929000000000, -0.0003530800000000, 0.0004303100000000 ] - [ 0.0023518500000000, -0.0005312700000000, 0.0002226700000000 ] - [ -0.0018547900000000, 0.0002566400000000, -0.0001770700000000 ] - [ -0.0038851700000000, -0.0065177100000000, 0.0035876900000000 ] - [ -0.0035946100000000, 0.0020728600000000, 0.0037434900000000 ] - [ -0.0016758900000000, 0.0003220500000000, -0.0002264100000000 ] - [ 0.0004083800000000, 0.0002021400000000, 0.0004324800000000 ] - [ -0.0000697700000000, 0.0011759000000000, -0.0008669100000000 ] - [ 0.0003682000000000, 0.0001694600000000, 0.0005741300000000 ] - [ -0.0007018900000000, 0.0004716700000000, 0.0003928900000000 ] - [ 0.0051653500000000, -0.0038007200000000, -0.0034905000000000 ] - [ -0.0005993800000000, -0.0003004100000000, -0.0003082700000000 ] - [ -0.0004248200000000, 0.0003243500000000, -0.0001886900000000 ] - [ 0.0001107100000000, 0.0014515800000000, 0.0016209100000000 ] - [ -0.0000195500000000, 0.0010052700000000, 0.0001994100000000 ] - [ -0.0004712400000000, 0.0000234000000000, -0.0003587500000000 ] - [ 0.0010998800000000, 0.0009146800000000, 0.0004113300000000 ] - [ -0.0007109800000000, -0.0004662000000000, -0.0000910800000000 ] - [ 0.0008439400000000, -0.0012492700000000, 0.0002589100000000 ] - [ -0.0007148000000000, 0.0001185800000000, 0.0006855200000000 ] - [ -0.0000451300000000, -0.0001797400000000, -0.0003027700000000 ] - [ -0.0611364700000000, 0.0801503400000000, 0.0489564700000000 ] - [ 0.0005985400000000, 0.0004559700000000, -0.0008955300000000 ] - [ -0.0001225900000000, 0.0002059400000000, 0.0002117800000000 ] - [ 0.0004425100000000, -0.0002067000000000, 0.0001554300000000 ] - [ 0.0006616500000000, 0.0002958600000000, 0.0003034500000000 ] - [ -0.0004048200000000, 0.0001620600000000, -0.0002081800000000 ] - [ 0.0006661700000000, -0.0003801000000000, -0.0000813400000000 ] - [ 0.0001329900000000, 0.0000964200000000, -0.0002808600000000 ] - [ 0.0004242700000000, -0.0005316400000000, -0.0004698800000000 ] - [ -0.0029090300000000, 0.0028824400000000, 0.0019430500000000 ] - [ -0.0548645400000000, -0.0106774300000000, 0.0041259800000000 ] - [ 0.0000336100000000, -0.0003213400000000, -0.0000927300000000 ] - [ 0.0004104800000000, 0.0025247800000000, 0.0008187000000000 ] - [ 0.0007288600000000, -0.0007019400000000, -0.0009832000000000 ] - [ 0.0003232400000000, 0.0006822100000000, -0.0001391100000000 ] - [ 0.0002104000000000, -0.0002749000000000, -0.0009853200000000 ] - [ 0.0003438100000000, -0.0001705100000000, 0.0000737600000000 ] - [ -0.0002218500000000, -0.0005440700000000, 0.0003091700000000 ] - [ 0.0016413300000000, -0.0003412800000000, -0.0006823900000000 ] - [ -0.0002203200000000, -0.0002571600000000, -0.0002129700000000 ] - [ 0.0000107500000000, 0.0001750100000000, 0.0003421800000000 ] - [ -0.0001921800000000, 0.0010490700000000, 0.0002245600000000 ] - [ 0.0004396600000000, 0.0003651000000000, -0.0002314200000000 ] - [ -0.0005233800000000, 0.0001732700000000, -0.0000436200000000 ] - [ 0.0001626300000000, -0.0012130300000000, 0.0001352000000000 ] - [ -0.0012770100000000, 0.0001791400000000, 0.0012212700000000 ] - [ 0.0005775100000000, 0.0004776600000000, 0.0002086500000000 ] - [ -0.0002454500000000, 0.0002086900000000, -0.0002191600000000 ] - [ 0.0005596100000000, 0.0003971100000000, -0.0003005000000000 ] - [ 0.0000184300000000, 0.0009065200000000, -0.0004627200000000 ] - [ 0.0012931700000000, 0.0015507300000000, -0.0007854200000000 ] - [ 0.0003164100000000, -0.0006332500000000, -0.0009171000000000 ] - [ -0.0290205500000000, -0.0067005600000000, 0.0074542200000000 ] - [ 0.0000093000000000, 0.0003345900000000, -0.0001264400000000 ] - [ -0.0625612500000000, 0.0783267400000000, 0.0487132800000000 ] - [ 0.0005245200000000, -0.0002138800000000, -0.0005369200000000 ] - [ -0.0004946100000000, 0.0003680400000000, 0.0004413600000000 ] - [ 0.0000655200000000, -0.0004912300000000, -0.0000063700000000 ] - [ 0.0004224100000000, -0.0001458700000000, 0.0003041700000000 ] - [ -0.0005285600000000, -0.0006864400000000, -0.0002539900000000 ] - [ 0.0003002500000000, -0.0008747400000000, -0.0002850900000000 ] - [ 0.0001090900000000, -0.0009216400000000, -0.0004415900000000 ] - [ -0.0003697100000000, 0.0001415200000000, 0.0003680200000000 ] - [ 0.0000277700000000, 0.0003875400000000, 0.0000156400000000 ] - [ -0.0007652000000000, -0.0002265300000000, -0.0002865500000000 ] - [ 0.0010825100000000, -0.0002968700000000, 0.0002331800000000 ] - [ 0.0002447200000000, -0.0011257500000000, 0.0000748800000000 ] - [ 0.0001592400000000, -0.0002851300000000, -0.0002881800000000 ]- atom: 9 displacement: [ 0.0055375426883031, 0.0000000000000000, -0.0083268013651835 ] forces: - [ 0.0046868000000000, -0.0005185000000000, 0.0002076600000000 ] - [ -0.0003607700000000, 0.0000760200000000, -0.0010297000000000 ] - [ 0.0005371500000000, 0.0000315000000000, 0.0000045200000000 ] - [ -0.0014899100000000, -0.0000712200000000, 0.0000226200000000 ] - [ 0.0000567500000000, -0.0020607600000000, 0.0013762000000000 ] - [ 0.0001580300000000, -0.0001215400000000, -0.0005966200000000 ] - [ -0.0007688300000000, -0.0016314300000000, -0.0027589000000000 ] - [ 0.0012917700000000, 0.0010143800000000, -0.0005093500000000 ] - [ -0.2212393400000000, 0.1426497800000000, 0.1169641200000000 ] - [ 0.0005405200000000, -0.0003841100000000, -0.0007921000000000 ] - [ 0.0084544500000000, 0.0009422700000000, 0.0002379100000000 ] - [ 0.0003237800000000, 0.0004223200000000, -0.0005162200000000 ] - [ -0.0016201300000000, 0.0004493500000000, -0.0003144700000000 ] - [ 0.0025766800000000, -0.0003233600000000, 0.0000935600000000 ] - [ 0.0031269900000000, 0.0063715800000000, -0.0034360900000000 ] - [ 0.0028827800000000, -0.0021659300000000, -0.0036354700000000 ] - [ 0.0009562900000000, -0.0002465400000000, 0.0003178700000000 ] - [ -0.0011248600000000, -0.0001287400000000, -0.0003425800000000 ] - [ 0.0007877800000000, -0.0011066200000000, 0.0007761700000000 ] - [ 0.0003491700000000, -0.0000946800000000, -0.0006656800000000 ] - [ 0.0014118000000000, -0.0005416500000000, -0.0004845000000000 ] - [ -0.0044853400000000, 0.0037787200000000, 0.0034327800000000 ] - [ -0.0001213000000000, 0.0002208600000000, 0.0003909300000000 ] - [ -0.0002939700000000, -0.0003977300000000, 0.0002798800000000 ] - [ -0.0004904500000000, 0.0002546200000000, -0.0008529200000000 ] - [ -0.0003378100000000, 0.0007097100000000, 0.0005577500000000 ] - [ 0.0007622200000000, 0.0006790200000000, 0.0001827100000000 ] - [ -0.0008095600000000, -0.0002132500000000, -0.0005901300000000 ] - [ 0.0003468600000000, -0.0012437300000000, 0.0008462500000000 ] - [ -0.0012046100000000, -0.0004634800000000, 0.0004963100000000 ] - [ 0.0002962900000000, -0.0000726000000000, -0.0004391700000000 ] - [ -0.0003731900000000, 0.0002266300000000, 0.0005487500000000 ] - [ 0.0628351800000000, -0.0815419800000000, -0.0499862400000000 ] - [ -0.0002395300000000, 0.0012587100000000, 0.0001341400000000 ] - [ 0.0005366800000000, -0.0002468900000000, -0.0004472900000000 ] - [ -0.0000260400000000, 0.0001627300000000, -0.0004000400000000 ] - [ -0.0006614700000000, 0.0001918700000000, -0.0003032400000000 ] - [ 0.0004053200000000, 0.0003256700000000, 0.0002083900000000 ] - [ -0.0002472100000000, 0.0004237000000000, -0.0001629200000000 ] - [ 0.0002845900000000, -0.0000500800000000, 0.0000355200000000 ] - [ -0.0008367500000000, 0.0004808100000000, 0.0007108100000000 ] - [ 0.0025201300000000, -0.0029160900000000, -0.0017613000000000 ] - [ 0.0545546400000000, 0.0099060100000000, -0.0044793400000000 ] - [ -0.0003274100000000, -0.0003814600000000, 0.0002710000000000 ] - [ -0.0001176000000000, -0.0042450700000000, -0.0013930700000000 ] - [ -0.0003731100000000, -0.0010089300000000, 0.0002244300000000 ] - [ -0.0006219500000000, 0.0000316700000000, 0.0003113900000000 ] - [ -0.0005081200000000, 0.0009862500000000, 0.0011657900000000 ] - [ -0.0003404000000000, -0.0003169500000000, -0.0000720000000000 ] - [ 0.0002231400000000, 0.0000579200000000, -0.0003113100000000 ] - [ -0.0013052600000000, -0.0004061800000000, 0.0005111900000000 ] - [ 0.0005137800000000, -0.0004449500000000, 0.0000333900000000 ] - [ -0.0003708000000000, 0.0015383800000000, 0.0004187600000000 ] - [ -0.0001670900000000, 0.0006612100000000, 0.0005369600000000 ] - [ -0.0001427700000000, 0.0003386000000000, 0.0000551300000000 ] - [ 0.0008160800000000, 0.0005285800000000, -0.0001382300000000 ] - [ -0.0005191900000000, -0.0005036700000000, 0.0006242900000000 ] - [ 0.0009268900000000, -0.0019072500000000, -0.0004667600000000 ] - [ -0.0009752000000000, -0.0004275000000000, 0.0000340600000000 ] - [ -0.0001708500000000, -0.0001615100000000, 0.0004611100000000 ] - [ -0.0002000300000000, 0.0013149800000000, -0.0004603300000000 ] - [ 0.0003392600000000, 0.0008073600000000, -0.0002958200000000 ] - [ -0.0008801800000000, -0.0016073400000000, 0.0005398900000000 ] - [ 0.0001041700000000, 0.0005879800000000, 0.0006638500000000 ] - [ 0.0294330100000000, 0.0071904700000000, -0.0070910900000000 ] - [ -0.0000097400000000, 0.0001535100000000, 0.0001259400000000 ] - [ 0.0617969700000000, -0.0753334400000000, -0.0488113200000000 ] - [ -0.0001082200000000, 0.0002603400000000, 0.0002948100000000 ] - [ 0.0000750000000000, -0.0004122000000000, -0.0001953200000000 ] - [ -0.0004816800000000, 0.0004418500000000, 0.0002485300000000 ] - [ -0.0007153500000000, -0.0005569900000000, -0.0001284200000000 ] - [ 0.0002338500000000, -0.0000181400000000, 0.0004296600000000 ] - [ 0.0000583900000000, -0.0008384700000000, -0.0004735500000000 ] - [ 0.0002494300000000, -0.0007931000000000, -0.0003174700000000 ] - [ 0.0000759000000000, 0.0005621600000000, -0.0001878300000000 ] - [ -0.0003226500000000, 0.0003155400000000, 0.0001614200000000 ] - [ 0.0007700900000000, -0.0002628500000000, 0.0002879700000000 ] - [ -0.0010926300000000, -0.0001909200000000, -0.0002379800000000 ] - [ 0.0000488200000000, 0.0004235000000000, -0.0002505000000000 ] - [ 0.0001338600000000, -0.0004187200000000, 0.0001108200000000 ]- atom: 25 displacement: [ 0.0099997308512654, 0.0000000000000000, -0.0000733682646055 ] forces: - [ -0.0012323200000000, -0.0000006200000000, 0.0000343100000000 ] - [ 0.0001633500000000, 0.0000612200000000, 0.0000324400000000 ] - [ -0.0001660100000000, 0.0004866400000000, -0.0005889600000000 ] - [ -0.0002115100000000, 0.0000613600000000, -0.0000057200000000 ] - [ 0.0005534900000000, -0.0006871500000000, -0.0002537700000000 ] - [ -0.0001377800000000, -0.0002024700000000, 0.0001512800000000 ] - [ -0.0000747500000000, 0.0004983500000000, 0.0000539300000000 ] - [ 0.0002433300000000, -0.0000315100000000, 0.0007841900000000 ] - [ -0.0024391700000000, 0.0037267100000000, -0.0009823100000000 ] - [ -0.0006265400000000, 0.0002064900000000, 0.0000587600000000 ] - [ 0.0753448200000000, 0.0717234100000000, -0.0256663500000000 ] - [ 0.0000127800000000, 0.0001211400000000, 0.0002312600000000 ] - [ 0.0013083100000000, -0.0000166500000000, 0.0008930600000000 ] - [ 0.0000370500000000, 0.0007261300000000, 0.0004053800000000 ] - [ -0.0021638700000000, -0.0002907100000000, 0.0000694300000000 ] - [ 0.0002382400000000, 0.0000184200000000, -0.0001889300000000 ] - [ -0.0007650600000000, -0.0001983800000000, 0.0000029800000000 ] - [ -0.0001162600000000, -0.0005368700000000, 0.0001921400000000 ] - [ -0.0003671500000000, -0.0003326200000000, -0.0000731300000000 ] - [ 0.0006641100000000, -0.0000683900000000, -0.0000341000000000 ] - [ -0.0001409600000000, -0.0002150500000000, -0.0002335700000000 ] - [ 0.0003593700000000, -0.0000427000000000, -0.0001285800000000 ] - [ 0.0003763100000000, -0.0006748200000000, -0.0008006400000000 ] - [ -0.0007020100000000, -0.0001650900000000, 0.0002276500000000 ] - [ -0.0683512100000000, -0.0801943900000000, 0.0288691600000000 ] - [ -0.0000733600000000, 0.0009307400000000, 0.0002610400000000 ] - [ -0.0013010500000000, -0.0001057900000000, -0.0004324000000000 ] - [ 0.0002508100000000, 0.0002961900000000, -0.0001732500000000 ] - [ 0.0002351700000000, -0.0014070500000000, -0.0001971400000000 ] - [ 0.0002306600000000, -0.0015081400000000, -0.0004222000000000 ] - [ 0.0001435500000000, 0.0003907200000000, 0.0001158800000000 ] - [ -0.0002357400000000, 0.0000053700000000, 0.0001978400000000 ] - [ 0.0019585900000000, 0.0000424800000000, 0.0025555100000000 ] - [ 0.0003287800000000, 0.0007578300000000, -0.0004622900000000 ] - [ -0.0002592600000000, 0.0000182000000000, 0.0003564700000000 ] - [ 0.0003882100000000, 0.0000723900000000, -0.0003209600000000 ] - [ 0.0003430300000000, 0.0002409200000000, 0.0001189000000000 ] - [ -0.0001700300000000, 0.0002829300000000, -0.0000666800000000 ] - [ 0.0002554500000000, -0.0003449900000000, -0.0002818200000000 ] - [ 0.0002003700000000, 0.0004477500000000, -0.0003839000000000 ] - [ -0.0000671100000000, -0.0000624000000000, 0.0001778400000000 ] - [ -0.0003384500000000, -0.0000742300000000, 0.0001723800000000 ] - [ -0.0000501200000000, -0.0008453700000000, 0.0001874200000000 ] - [ -0.0000993300000000, -0.0003148300000000, 0.0001941400000000 ] - [ 0.0010785100000000, -0.0007686900000000, -0.0005303100000000 ] - [ 0.0000428800000000, -0.0010100800000000, -0.0004006700000000 ] - [ 0.0005399400000000, 0.0000311600000000, 0.0003383500000000 ] - [ -0.0002735800000000, 0.0004026900000000, 0.0000939800000000 ] - [ 0.0001995500000000, -0.0000958600000000, 0.0001818300000000 ] - [ 0.0001027900000000, -0.0002695400000000, 0.0000186000000000 ] - [ 0.0032517300000000, 0.0037434600000000, -0.0015313600000000 ] - [ 0.0002137200000000, -0.0004104700000000, -0.0001590300000000 ] - [ 0.0000496200000000, 0.0011131100000000, 0.0003410500000000 ] - [ -0.0002321300000000, 0.0008555300000000, 0.0003718700000000 ] - [ 0.0003549500000000, 0.0004378100000000, -0.0000411100000000 ] - [ 0.0000776600000000, 0.0005237200000000, 0.0000046800000000 ] - [ -0.0001387900000000, -0.0008809900000000, 0.0004305500000000 ] - [ -0.0001389500000000, -0.0007928500000000, 0.0004173100000000 ] - [ -0.0063816400000000, 0.0062433900000000, -0.0020313300000000 ] - [ -0.0001603900000000, 0.0000051200000000, 0.0000174600000000 ] - [ 0.0004251100000000, 0.0009420300000000, -0.0004901900000000 ] - [ 0.0000038000000000, 0.0010683200000000, -0.0002424300000000 ] - [ 0.0005471300000000, 0.0003370500000000, -0.0002355500000000 ] - [ 0.0001135700000000, -0.0000922800000000, 0.0000585200000000 ] - [ -0.0039235000000000, -0.0029293800000000, 0.0005212200000000 ] - [ 0.0001217500000000, 0.0002153100000000, 0.0000060300000000 ] - [ 0.0006001600000000, -0.0004359600000000, -0.0002002900000000 ] - [ 0.0002430400000000, -0.0001087700000000, -0.0001773800000000 ] - [ -0.0008972300000000, 0.0011324700000000, -0.0005748600000000 ] - [ 0.0000318800000000, -0.0003164400000000, -0.0000414000000000 ] - [ -0.0002103200000000, 0.0000135300000000, 0.0000605100000000 ] - [ -0.0001287500000000, -0.0003176400000000, 0.0000370600000000 ] - [ 0.0000832000000000, -0.0007761600000000, -0.0002945100000000 ] - [ 0.0002854600000000, -0.0007264500000000, -0.0004588400000000 ] - [ -0.0005691400000000, 0.0006696500000000, 0.0000313300000000 ] - [ -0.0000555800000000, 0.0003510500000000, 0.0000366700000000 ] - [ 0.0010665900000000, -0.0001139100000000, 0.0000821000000000 ] - [ -0.0002747800000000, -0.0002297700000000, -0.0000933300000000 ] - [ 0.0003718500000000, -0.0003635300000000, -0.0000265100000000 ] - [ 0.0000331100000000, -0.0002418200000000, -0.0001667300000000 ]- atom: 25 displacement: [ -0.0099997308512654, 0.0000000000000000, 0.0000733682646055 ] forces: - [ 0.0012361900000000, -0.0002404000000000, -0.0000357500000000 ] - [ -0.0001619600000000, -0.0003019900000000, -0.0000334100000000 ] - [ 0.0001767600000000, -0.0002520400000000, 0.0005978000000000 ] - [ 0.0002116900000000, 0.0001794700000000, 0.0000085900000000 ] - [ -0.0005570800000000, 0.0004466800000000, 0.0002533900000000 ] - [ 0.0001395200000000, -0.0000380100000000, -0.0001545500000000 ] - [ 0.0000733500000000, -0.0002606200000000, -0.0000538200000000 ] - [ -0.0002443500000000, 0.0002727800000000, -0.0007824500000000 ] - [ 0.0017285000000000, -0.0036581100000000, 0.0010904200000000 ] - [ -0.0000881200000000, -0.0001350500000000, 0.0000311900000000 ] - [ -0.0738889700000000, -0.0696621600000000, 0.0248420900000000 ] - [ 0.0007051100000000, -0.0000484300000000, -0.0003225500000000 ] - [ -0.0006078900000000, -0.0000577600000000, -0.0009934900000000 ] - [ 0.0006851000000000, -0.0008051000000000, -0.0004984600000000 ] - [ 0.0014591700000000, 0.0002232300000000, 0.0000177400000000 ] - [ -0.0009574700000000, -0.0000908800000000, 0.0002784700000000 ] - [ 0.0000512100000000, 0.0002685600000000, 0.0000860600000000 ] - [ -0.0006011800000000, 0.0006106800000000, -0.0001017100000000 ] - [ 0.0010866500000000, 0.0004075400000000, -0.0000174100000000 ] - [ 0.0000520300000000, 0.0001408500000000, -0.0000563100000000 ] - [ 0.0008605000000000, 0.0001422000000000, 0.0001439700000000 ] - [ 0.0003566900000000, -0.0000319400000000, 0.0000385000000000 ] - [ -0.0010894500000000, 0.0006038800000000, 0.0008873300000000 ] - [ -0.0000129100000000, 0.0000917100000000, -0.0001378600000000 ] - [ 0.0671563100000000, 0.0796396800000000, -0.0272311800000000 ] - [ -0.0002853000000000, 0.0007823700000000, 0.0004987500000000 ] - [ 0.0016058000000000, 0.0008126900000000, 0.0002565700000000 ] - [ 0.0000407000000000, 0.0004056600000000, -0.0000042400000000 ] - [ -0.0005928900000000, -0.0003069400000000, 0.0009607200000000 ] - [ -0.0005946600000000, -0.0002032200000000, 0.0011884200000000 ] - [ -0.0005623400000000, -0.0003481500000000, 0.0001280900000000 ] - [ -0.0001813300000000, 0.0000406400000000, 0.0000458100000000 ] - [ -0.0015958900000000, 0.0016688300000000, -0.0033494700000000 ] - [ 0.0000289400000000, 0.0009578400000000, -0.0002967700000000 ] - [ 0.0006778900000000, -0.0000710900000000, -0.0006039700000000 ] - [ 0.0000295800000000, -0.0001183900000000, 0.0000769900000000 ] - [ -0.0003439600000000, 0.0002453900000000, -0.0001194500000000 ] - [ 0.0001709400000000, 0.0002033500000000, 0.0000665500000000 ] - [ 0.0001614500000000, 0.0003924100000000, 0.0000386600000000 ] - [ 0.0002185000000000, -0.0004023900000000, 0.0001391600000000 ] - [ -0.0003505800000000, 0.0000160500000000, 0.0000657200000000 ] - [ -0.0000782100000000, 0.0000284800000000, 0.0000709100000000 ] - [ -0.0002494200000000, 0.0001413000000000, -0.0000149200000000 ] - [ -0.0001947800000000, -0.0003887000000000, -0.0000180900000000 ] - [ -0.0007307600000000, -0.0009472500000000, -0.0002254500000000 ] - [ 0.0003159300000000, -0.0007047100000000, -0.0003579800000000 ] - [ -0.0008365900000000, 0.0006729000000000, -0.0001621800000000 ] - [ -0.0000181000000000, 0.0002998300000000, 0.0000833800000000 ] - [ -0.0002006700000000, -0.0003918400000000, -0.0001826500000000 ] - [ -0.0001025500000000, -0.0002168300000000, -0.0000189000000000 ] - [ -0.0028199600000000, -0.0043092900000000, 0.0013167700000000 ] - [ 0.0000794400000000, -0.0002927200000000, -0.0000194100000000 ] - [ -0.0004083200000000, 0.0006002100000000, 0.0004181400000000 ] - [ -0.0001251700000000, 0.0008589100000000, 0.0003867600000000 ] - [ -0.0000616700000000, 0.0002644400000000, -0.0001362600000000 ] - [ 0.0002159600000000, 0.0001784600000000, -0.0001819100000000 ] - [ -0.0002190400000000, -0.0008349400000000, 0.0003281300000000 ] - [ -0.0002187900000000, -0.0009223800000000, 0.0003421000000000 ] - [ 0.0059013100000000, -0.0060000200000000, 0.0022087300000000 ] - [ -0.0002569600000000, 0.0000402900000000, 0.0002267300000000 ] - [ -0.0000668300000000, 0.0007725300000000, -0.0002691600000000 ] - [ 0.0003561700000000, 0.0006449200000000, -0.0005185200000000 ] - [ -0.0001311800000000, -0.0003863100000000, -0.0000080500000000 ] - [ 0.0003062100000000, 0.0000459900000000, -0.0003026100000000 ] - [ 0.0039103800000000, 0.0034007900000000, -0.0005288000000000 ] - [ -0.0001215300000000, 0.0002709800000000, -0.0000060900000000 ] - [ -0.0001857300000000, 0.0004867000000000, -0.0000436200000000 ] - [ 0.0001740700000000, 0.0001560300000000, -0.0000662100000000 ] - [ 0.0004956100000000, -0.0011800000000000, 0.0008144300000000 ] - [ -0.0004509100000000, 0.0002721500000000, 0.0002861500000000 ] - [ -0.0000814200000000, -0.0007156400000000, 0.0001166600000000 ] - [ -0.0001633100000000, -0.0003851200000000, 0.0001400600000000 ] - [ 0.0002743100000000, -0.0009397900000000, -0.0004635500000000 ] - [ 0.0000729300000000, -0.0009886200000000, -0.0003002300000000 ] - [ 0.0002776700000000, 0.0000328800000000, 0.0001461900000000 ] - [ -0.0002379100000000, 0.0003521000000000, 0.0001407900000000 ] - [ -0.0010746400000000, -0.0003769100000000, -0.0000809300000000 ] - [ 0.0002762200000000, -0.0002571700000000, 0.0000940300000000 ] - [ -0.0000781200000000, -0.0003397700000000, -0.0001516800000000 ] - [ 0.0002601300000000, -0.0004617300000000, -0.0000108700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014503700000000, 0.0000645300000000, 0.0000067000000000 ] - [ 0.0001353400000000, 0.0001539100000000, 0.0000595500000000 ] - [ 0.0014612100000000, 0.0000240600000000, 0.0005274000000000 ] - [ -0.0001719400000000, 0.0002602100000000, 0.0000843000000000 ] - [ -0.0000561000000000, -0.0005408900000000, -0.0002825300000000 ] - [ -0.0000886300000000, -0.0002400400000000, 0.0001718400000000 ] - [ 0.0001307100000000, 0.0001204600000000, -0.0002478600000000 ] - [ 0.0002378400000000, -0.0002640900000000, 0.0012482400000000 ] - [ 0.0002409800000000, 0.0021692500000000, 0.0011695600000000 ] - [ -0.0004540100000000, 0.0004278500000000, 0.0001586600000000 ] - [ 0.0747995400000000, 0.1552623100000000, -0.0504282900000000 ] - [ 0.0000826700000000, 0.0001793700000000, 0.0002559400000000 ] - [ -0.0013120500000000, 0.0010099300000000, 0.0029097700000000 ] - [ 0.0003533200000000, 0.0012364300000000, 0.0001354200000000 ] - [ -0.0017436200000000, 0.0008440300000000, -0.0004020300000000 ] - [ -0.0000048700000000, 0.0004349300000000, -0.0001888700000000 ] - [ 0.0000194100000000, -0.0018798100000000, -0.0005222000000000 ] - [ -0.0002522500000000, -0.0007661800000000, 0.0003466100000000 ] - [ -0.0003855700000000, -0.0005740500000000, 0.0000104300000000 ] - [ 0.0006480300000000, -0.0003297000000000, 0.0000884300000000 ] - [ -0.0001566300000000, -0.0005747500000000, -0.0004093900000000 ] - [ 0.0003391100000000, -0.0006859000000000, -0.0001350000000000 ] - [ 0.0001642200000000, -0.0020919700000000, -0.0008793200000000 ] - [ -0.0006605600000000, -0.0003630000000000, 0.0002723900000000 ] - [ -0.0819204100000000, -0.1529005600000000, 0.0533260600000000 ] - [ -0.0001059000000000, 0.0008894100000000, 0.0002720100000000 ] - [ -0.0005564800000000, -0.0002859700000000, -0.0007969800000000 ] - [ 0.0000866500000000, 0.0001652700000000, -0.0002176400000000 ] - [ 0.0004701600000000, -0.0019632500000000, -0.0001381000000000 ] - [ 0.0003616200000000, -0.0019652800000000, -0.0005102800000000 ] - [ 0.0003550500000000, 0.0003211900000000, 0.0001097500000000 ] - [ -0.0002036100000000, 0.0001211900000000, 0.0000063000000000 ] - [ 0.0010080700000000, -0.0008516300000000, 0.0001466700000000 ] - [ 0.0002789500000000, 0.0006922700000000, -0.0004752000000000 ] - [ 0.0000507100000000, 0.0008954500000000, 0.0007862900000000 ] - [ 0.0004549700000000, 0.0001589800000000, -0.0004118300000000 ] - [ 0.0001805800000000, 0.0002216000000000, 0.0000887600000000 ] - [ -0.0001769100000000, 0.0003244900000000, -0.0001154200000000 ] - [ -0.0008999300000000, 0.0010453200000000, 0.0005271000000000 ] - [ 0.0001818500000000, 0.0004661500000000, -0.0003755900000000 ] - [ -0.0001569600000000, 0.0000400800000000, 0.0002908100000000 ] - [ -0.0004449600000000, 0.0002295500000000, 0.0000183700000000 ] - [ -0.0009637600000000, -0.0009834200000000, -0.0004294500000000 ] - [ -0.0002423900000000, -0.0005071500000000, 0.0000677000000000 ] - [ 0.0002742900000000, -0.0013052100000000, -0.0001291200000000 ] - [ 0.0000259800000000, -0.0011208200000000, -0.0004306600000000 ] - [ 0.0004531600000000, -0.0001605000000000, 0.0004601600000000 ] - [ -0.0001977900000000, 0.0003396300000000, 0.0000278300000000 ] - [ 0.0003149000000000, -0.0000433700000000, 0.0002837500000000 ] - [ 0.0001013500000000, -0.0002142600000000, -0.0000063200000000 ] - [ 0.0019775700000000, -0.0052606500000000, 0.0022956700000000 ] - [ 0.0001827000000000, -0.0004089300000000, -0.0002097400000000 ] - [ 0.0000771100000000, 0.0013071300000000, 0.0003047200000000 ] - [ -0.0001812500000000, 0.0009683100000000, 0.0003246800000000 ] - [ 0.0003674500000000, 0.0004949900000000, -0.0000145900000000 ] - [ 0.0002035500000000, 0.0009103300000000, 0.0001861800000000 ] - [ -0.0002436800000000, -0.0005912200000000, 0.0004407200000000 ] - [ -0.0001558300000000, -0.0005920500000000, 0.0005249600000000 ] - [ 0.0064567500000000, 0.0002711600000000, -0.0045172700000000 ] - [ -0.0001787600000000, -0.0000360700000000, 0.0000497400000000 ] - [ 0.0000965600000000, 0.0018424000000000, -0.0003105600000000 ] - [ -0.0000310900000000, 0.0011897700000000, -0.0001836200000000 ] - [ 0.0001541400000000, -0.0000297600000000, -0.0001050200000000 ] - [ 0.0001319300000000, -0.0002793500000000, 0.0002164400000000 ] - [ -0.0015694500000000, 0.0014747000000000, -0.0012396600000000 ] - [ 0.0000381700000000, 0.0001870000000000, -0.0000207600000000 ] - [ 0.0003895500000000, -0.0001223500000000, -0.0002164400000000 ] - [ 0.0002705900000000, -0.0001744100000000, -0.0002222200000000 ] - [ 0.0003709900000000, 0.0019576700000000, -0.0026504600000000 ] - [ 0.0000638500000000, -0.0005049400000000, -0.0000053900000000 ] - [ -0.0002005600000000, 0.0002943000000000, 0.0001563700000000 ] - [ -0.0000511100000000, -0.0002322500000000, 0.0000571700000000 ] - [ 0.0002587200000000, -0.0000541200000000, -0.0004808700000000 ] - [ 0.0003102500000000, -0.0006739000000000, -0.0004868100000000 ] - [ -0.0007770500000000, 0.0010808000000000, -0.0000775200000000 ] - [ -0.0000616500000000, 0.0003929400000000, 0.0000282300000000 ] - [ 0.0012845100000000, -0.0002105600000000, 0.0001621800000000 ] - [ -0.0002822900000000, -0.0003373400000000, -0.0000158600000000 ] - [ 0.0005075300000000, -0.0001751100000000, -0.0001170200000000 ] - [ -0.0000142000000000, -0.0001745300000000, -0.0001979500000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014353500000000, -0.0002973600000000, -0.0000106200000000 ] - [ -0.0001325700000000, -0.0003915700000000, -0.0000572400000000 ] - [ -0.0014579900000000, 0.0002027100000000, -0.0005259000000000 ] - [ 0.0001700000000000, -0.0000242200000000, -0.0000811700000000 ] - [ 0.0000301000000000, 0.0002014700000000, 0.0002401500000000 ] - [ 0.0000890400000000, -0.0000026300000000, -0.0001724400000000 ] - [ -0.0001350500000000, 0.0001246800000000, 0.0002499500000000 ] - [ -0.0002350800000000, 0.0005031500000000, -0.0012311400000000 ] - [ -0.0009841600000000, -0.0020709000000000, -0.0010838200000000 ] - [ -0.0002602900000000, -0.0003524300000000, -0.0000663000000000 ] - [ -0.0699204900000000, -0.1491617200000000, 0.0475734300000000 ] - [ 0.0006309700000000, -0.0001064400000000, -0.0003434400000000 ] - [ 0.0020204800000000, -0.0011163800000000, -0.0030048700000000 ] - [ 0.0003646200000000, -0.0013145300000000, -0.0002271700000000 ] - [ 0.0010192000000000, -0.0009255800000000, 0.0004932900000000 ] - [ -0.0007078600000000, -0.0005137200000000, 0.0002770600000000 ] - [ -0.0007417600000000, 0.0019416300000000, 0.0006090700000000 ] - [ -0.0004621100000000, 0.0008338300000000, -0.0002570500000000 ] - [ 0.0011025700000000, 0.0006445800000000, -0.0001024300000000 ] - [ 0.0000700400000000, 0.0003983300000000, -0.0001767500000000 ] - [ 0.0008700000000000, 0.0004989800000000, 0.0003167800000000 ] - [ 0.0003819600000000, 0.0006187700000000, 0.0000473800000000 ] - [ -0.0008647800000000, 0.0020255800000000, 0.0009413300000000 ] - [ -0.0000589100000000, 0.0002871400000000, -0.0001791700000000 ] - [ 0.0771993900000000, 0.1487430000000000, -0.0496578200000000 ] - [ -0.0002520100000000, 0.0008237500000000, 0.0004864900000000 ] - [ 0.0008520800000000, 0.0009923800000000, 0.0006066500000000 ] - [ 0.0002068000000000, 0.0005359300000000, 0.0000405000000000 ] - [ -0.0008262700000000, 0.0002476700000000, 0.0008951100000000 ] - [ -0.0007255000000000, 0.0002460200000000, 0.0012761700000000 ] - [ -0.0007749400000000, -0.0002744700000000, 0.0001352300000000 ] - [ -0.0002136000000000, -0.0000748900000000, 0.0002368000000000 ] - [ -0.0006262700000000, 0.0025630900000000, -0.0008776700000000 ] - [ 0.0000799800000000, 0.0010210900000000, -0.0002852700000000 ] - [ 0.0003597500000000, -0.0009637500000000, -0.0010305400000000 ] - [ -0.0000347200000000, -0.0002055700000000, 0.0001651300000000 ] - [ -0.0001777500000000, 0.0002648500000000, -0.0000875400000000 ] - [ 0.0001763900000000, 0.0001613900000000, 0.0001150600000000 ] - [ 0.0013195000000000, -0.0009973700000000, -0.0007707900000000 ] - [ 0.0002366700000000, -0.0004163600000000, 0.0001275100000000 ] - [ -0.0002593200000000, -0.0000890900000000, -0.0000464600000000 ] - [ 0.0000264800000000, -0.0002810300000000, 0.0002261900000000 ] - [ 0.0006688900000000, 0.0002781300000000, 0.0006034600000000 ] - [ -0.0000540100000000, -0.0001981200000000, 0.0001074300000000 ] - [ 0.0000921900000000, -0.0004087200000000, -0.0006314600000000 ] - [ 0.0003318200000000, -0.0005957100000000, -0.0003286300000000 ] - [ -0.0007447200000000, 0.0008611000000000, -0.0002817200000000 ] - [ -0.0000960500000000, 0.0003630100000000, 0.0001497400000000 ] - [ -0.0003109400000000, -0.0004450500000000, -0.0002805300000000 ] - [ -0.0001023100000000, -0.0002742100000000, 0.0000057400000000 ] - [ -0.0017109000000000, 0.0044561100000000, -0.0024157000000000 ] - [ 0.0001111000000000, -0.0002957200000000, 0.0000306400000000 ] - [ -0.0004340700000000, 0.0004063900000000, 0.0004550800000000 ] - [ -0.0001766300000000, 0.0007455800000000, 0.0004331700000000 ] - [ -0.0000718000000000, 0.0002074300000000, -0.0001619900000000 ] - [ 0.0000846000000000, -0.0002134700000000, -0.0003676400000000 ] - [ -0.0001141600000000, -0.0011246700000000, 0.0003183900000000 ] - [ -0.0002028100000000, -0.0011255900000000, 0.0002334400000000 ] - [ -0.0066002700000000, -0.0000458000000000, 0.0045831000000000 ] - [ -0.0002382100000000, 0.0000799900000000, 0.0001929100000000 ] - [ 0.0002648400000000, -0.0001264400000000, -0.0004502700000000 ] - [ 0.0003890300000000, 0.0005237800000000, -0.0005756900000000 ] - [ 0.0002652500000000, -0.0000132600000000, -0.0001397900000000 ] - [ 0.0002861400000000, 0.0002346400000000, -0.0004620100000000 ] - [ 0.0015543600000000, -0.0009577500000000, 0.0012154800000000 ] - [ -0.0000382300000000, 0.0002973400000000, 0.0000203000000000 ] - [ 0.0000319000000000, 0.0001607800000000, -0.0000275600000000 ] - [ 0.0001468200000000, 0.0002180500000000, -0.0000227100000000 ] - [ -0.0007980200000000, -0.0020389000000000, 0.0029488900000000 ] - [ -0.0004807900000000, 0.0004577800000000, 0.0002482300000000 ] - [ -0.0000873900000000, -0.0009931900000000, 0.0000204800000000 ] - [ -0.0002422000000000, -0.0004720200000000, 0.0001195000000000 ] - [ 0.0000956300000000, -0.0016679300000000, -0.0002720100000000 ] - [ 0.0000490700000000, -0.0010403500000000, -0.0002734100000000 ] - [ 0.0004820600000000, -0.0003796800000000, 0.0002582500000000 ] - [ -0.0002312000000000, 0.0003096200000000, 0.0001481400000000 ] - [ -0.0012788900000000, -0.0002742300000000, -0.0001599600000000 ] - [ 0.0002803800000000, -0.0001494100000000, 0.0000150200000000 ] - [ -0.0002161200000000, -0.0005310300000000, -0.0000588600000000 ] - [ 0.0003056700000000, -0.0005285000000000, 0.0000188500000000 ]- atom: 25 displacement: [ -0.0055375426883031, 0.0000000000000000, 0.0083268013651835 ] forces: - [ 0.0010464400000000, -0.0002715600000000, 0.0000986500000000 ] - [ -0.0002299100000000, -0.0004881800000000, -0.0003713300000000 ] - [ -0.0007171400000000, 0.0002534000000000, 0.0004056000000000 ] - [ 0.0000516700000000, 0.0000706300000000, -0.0002452600000000 ] - [ -0.0001837600000000, 0.0008587000000000, 0.0010626900000000 ] - [ 0.0001767400000000, 0.0000047800000000, -0.0002844800000000 ] - [ 0.0001416000000000, -0.0003229300000000, 0.0001935700000000 ] - [ -0.0001526400000000, 0.0003498700000000, -0.0008811900000000 ] - [ -0.0006760000000000, -0.0005879200000000, 0.0008772400000000 ] - [ -0.0002311500000000, -0.0003086200000000, -0.0001563100000000 ] - [ -0.0620078300000000, -0.0793157700000000, 0.0485711100000000 ] - [ 0.0007839600000000, -0.0000350200000000, -0.0005560100000000 ] - [ -0.0001950200000000, 0.0000179200000000, 0.0005909400000000 ] - [ 0.0009705500000000, -0.0009978900000000, -0.0006107100000000 ] - [ 0.0015005600000000, -0.0003419200000000, 0.0004805300000000 ] - [ -0.0007795000000000, -0.0000489300000000, -0.0003539500000000 ] - [ 0.0000823300000000, 0.0003322300000000, 0.0001709600000000 ] - [ -0.0006058100000000, 0.0009136200000000, -0.0002681700000000 ] - [ 0.0008768100000000, 0.0003534200000000, 0.0001283400000000 ] - [ -0.0000346200000000, 0.0002680200000000, -0.0002834600000000 ] - [ 0.0007578700000000, 0.0002238500000000, 0.0002352400000000 ] - [ 0.0001978800000000, 0.0000827000000000, -0.0001673900000000 ] - [ -0.0010721500000000, 0.0004398200000000, 0.0011432800000000 ] - [ -0.0001121600000000, 0.0001659200000000, -0.0002628600000000 ] - [ 0.0597477800000000, 0.0864237100000000, -0.0485066100000000 ] - [ -0.0003343500000000, 0.0007264800000000, 0.0005903800000000 ] - [ 0.0017830700000000, 0.0008780100000000, 0.0020091800000000 ] - [ 0.0000432400000000, 0.0004042700000000, -0.0000018700000000 ] - [ -0.0010753700000000, 0.0001895800000000, 0.0012949600000000 ] - [ -0.0008856000000000, -0.0000670500000000, 0.0014162900000000 ] - [ -0.0003902800000000, -0.0002455900000000, -0.0000048900000000 ] - [ -0.0002006700000000, 0.0000074800000000, 0.0002212400000000 ] - [ 0.0016603100000000, 0.0008786100000000, 0.0008744400000000 ] - [ 0.0000278500000000, 0.0009915000000000, -0.0002597400000000 ] - [ 0.0007118900000000, 0.0002471200000000, -0.0007173300000000 ] - [ 0.0000180500000000, -0.0001236600000000, 0.0001306300000000 ] - [ -0.0003260400000000, 0.0002159100000000, -0.0001418400000000 ] - [ 0.0002678100000000, 0.0001604400000000, 0.0001510000000000 ] - [ 0.0000726400000000, 0.0003643300000000, -0.0001383100000000 ] - [ 0.0001973800000000, -0.0006206900000000, 0.0003751500000000 ] - [ -0.0003121500000000, -0.0000025400000000, 0.0000035900000000 ] - [ -0.0000781800000000, -0.0000995700000000, 0.0002296700000000 ] - [ 0.0002887900000000, 0.0000853500000000, 0.0002260300000000 ] - [ -0.0000072200000000, -0.0002676500000000, 0.0001241400000000 ] - [ -0.0004516500000000, -0.0006985800000000, -0.0005583600000000 ] - [ 0.0002377200000000, -0.0008156400000000, -0.0002253000000000 ] - [ -0.0008803500000000, 0.0008094700000000, -0.0002968800000000 ] - [ 0.0000750900000000, 0.0002587400000000, 0.0003088000000000 ] - [ -0.0002241800000000, -0.0003647000000000, -0.0002137800000000 ] - [ 0.0000292200000000, -0.0002258800000000, 0.0000533700000000 ] - [ -0.0017019700000000, -0.0004323200000000, -0.0007591500000000 ] - [ 0.0001091900000000, -0.0003124100000000, 0.0001118300000000 ] - [ -0.0003375200000000, 0.0006535000000000, 0.0003460800000000 ] - [ -0.0001547100000000, 0.0008132600000000, 0.0004732300000000 ] - [ -0.0000528500000000, 0.0002564200000000, -0.0001460700000000 ] - [ 0.0002634500000000, 0.0002504000000000, -0.0000682100000000 ] - [ -0.0001700200000000, -0.0009652100000000, 0.0003413000000000 ] - [ -0.0001584400000000, -0.0009435900000000, 0.0003493800000000 ] - [ 0.0019288400000000, -0.0058304800000000, -0.0068894300000000 ] - [ -0.0002967800000000, 0.0000629800000000, 0.0002948900000000 ] - [ -0.0000478200000000, 0.0007533800000000, -0.0002535300000000 ] - [ 0.0003906400000000, 0.0005776800000000, -0.0005366600000000 ] - [ 0.0000353200000000, -0.0003113100000000, -0.0001019200000000 ] - [ 0.0002629200000000, 0.0000757500000000, -0.0000992600000000 ] - [ 0.0018717200000000, 0.0010715100000000, -0.0002390700000000 ] - [ -0.0000500900000000, 0.0003044200000000, 0.0000351300000000 ] - [ 0.0002204300000000, -0.0001559500000000, -0.0002997700000000 ] - [ 0.0001603200000000, 0.0002093400000000, -0.0000117200000000 ] - [ 0.0002002700000000, -0.0026898100000000, 0.0013997200000000 ] - [ -0.0004920800000000, 0.0003685000000000, 0.0003366400000000 ] - [ -0.0001838400000000, -0.0006844800000000, 0.0001066300000000 ] - [ -0.0002110000000000, -0.0004329200000000, 0.0001449900000000 ] - [ 0.0003011900000000, -0.0009869900000000, -0.0005697900000000 ] - [ 0.0000555400000000, -0.0010180100000000, -0.0002237100000000 ] - [ 0.0001498500000000, 0.0000995200000000, -0.0000205800000000 ] - [ -0.0001967700000000, 0.0003220600000000, 0.0001899600000000 ] - [ -0.0020034700000000, -0.0006885400000000, -0.0003307600000000 ] - [ 0.0002171800000000, -0.0002587100000000, 0.0001406300000000 ] - [ -0.0000027400000000, -0.0003429500000000, -0.0002357100000000 ] - [ 0.0003097200000000, -0.0004905800000000, 0.0000539300000000 ]- atom: 25 displacement: [ 0.0055375426883031, 0.0000000000000000, -0.0083268013651835 ] forces: - [ -0.0010506600000000, 0.0000330400000000, -0.0000997900000000 ] - [ 0.0002311500000000, 0.0002469900000000, 0.0003670800000000 ] - [ 0.0007214900000000, -0.0000154700000000, -0.0003988200000000 ] - [ -0.0000531300000000, 0.0001699700000000, 0.0002463300000000 ] - [ 0.0001788700000000, -0.0011046600000000, -0.0010588200000000 ] - [ -0.0001752000000000, -0.0002454900000000, 0.0002812200000000 ] - [ -0.0001412700000000, 0.0005618800000000, -0.0001925100000000 ] - [ 0.0001528400000000, -0.0001089800000000, 0.0008867200000000 ] - [ -0.0000567200000000, 0.0006831400000000, -0.0007864700000000 ] - [ -0.0004851600000000, 0.0003816600000000, 0.0002458600000000 ] - [ 0.0639027600000000, 0.0818982700000000, -0.0490885300000000 ] - [ -0.0000667600000000, 0.0001087800000000, 0.0004639500000000 ] - [ 0.0008399900000000, -0.0001293800000000, -0.0005835900000000 ] - [ -0.0002509700000000, 0.0009213000000000, 0.0005192400000000 ] - [ -0.0022110900000000, 0.0002692600000000, -0.0003896600000000 ] - [ 0.0000635900000000, -0.0000225400000000, 0.0004404900000000 ] - [ -0.0007966000000000, -0.0002668500000000, -0.0000820700000000 ] - [ -0.0001098300000000, -0.0008421000000000, 0.0003565300000000 ] - [ -0.0001616300000000, -0.0002814500000000, -0.0002181600000000 ] - [ 0.0007504800000000, -0.0001960800000000, 0.0001923200000000 ] - [ -0.0000422200000000, -0.0002984100000000, -0.0003267700000000 ] - [ 0.0005172700000000, -0.0001570100000000, 0.0000753800000000 ] - [ 0.0003599400000000, -0.0005217800000000, -0.0010609400000000 ] - [ -0.0006050300000000, -0.0002391600000000, 0.0003524600000000 ] - [ -0.0612821100000000, -0.0874045800000000, 0.0494580000000000 ] - [ -0.0000243500000000, 0.0009868600000000, 0.0001692500000000 ] - [ -0.0014542100000000, -0.0001664600000000, -0.0021477100000000 ] - [ 0.0002490800000000, 0.0002978800000000, -0.0001759000000000 ] - [ 0.0007085100000000, -0.0018989000000000, -0.0005221300000000 ] - [ 0.0005225400000000, -0.0016458500000000, -0.0006517500000000 ] - [ -0.0000256300000000, 0.0002913100000000, 0.0002477900000000 ] - [ -0.0002163800000000, 0.0000393600000000, 0.0000217400000000 ] - [ -0.0013071300000000, 0.0008279400000000, -0.0016365400000000 ] - [ 0.0003301700000000, 0.0007235600000000, -0.0005001900000000 ] - [ -0.0002925600000000, -0.0002924100000000, 0.0004716700000000 ] - [ 0.0004003400000000, 0.0000783100000000, -0.0003755600000000 ] - [ 0.0003265300000000, 0.0002709900000000, 0.0001415700000000 ] - [ -0.0002667100000000, 0.0003262900000000, -0.0001511100000000 ] - [ 0.0003423200000000, -0.0003153700000000, -0.0001039700000000 ] - [ 0.0002207900000000, 0.0006698700000000, -0.0006207800000000 ] - [ -0.0001051400000000, -0.0000437700000000, 0.0002398100000000 ] - [ -0.0003396300000000, 0.0000536500000000, 0.0000143100000000 ] - [ -0.0005839500000000, -0.0007914700000000, -0.0000496800000000 ] - [ -0.0002865700000000, -0.0004359600000000, 0.0000518300000000 ] - [ 0.0008064000000000, -0.0010158500000000, -0.0002011500000000 ] - [ 0.0001200400000000, -0.0008999700000000, -0.0005332100000000 ] - [ 0.0005852100000000, -0.0001059300000000, 0.0004730900000000 ] - [ -0.0003670500000000, 0.0004440200000000, -0.0001306700000000 ] - [ 0.0002249600000000, -0.0001220500000000, 0.0002142600000000 ] - [ -0.0000278200000000, -0.0002603700000000, -0.0000534200000000 ] - [ 0.0020222100000000, -0.0002764400000000, 0.0005985300000000 ] - [ 0.0001841800000000, -0.0003909000000000, -0.0002901600000000 ] - [ -0.0000195700000000, 0.0010621800000000, 0.0004120900000000 ] - [ -0.0002028100000000, 0.0009017500000000, 0.0002855000000000 ] - [ 0.0003473100000000, 0.0004469800000000, -0.0000311800000000 ] - [ 0.0000303400000000, 0.0004543100000000, -0.0001078000000000 ] - [ -0.0001879300000000, -0.0007490800000000, 0.0004174000000000 ] - [ -0.0001989900000000, -0.0007707900000000, 0.0004101700000000 ] - [ -0.0022865800000000, 0.0061780400000000, 0.0072061500000000 ] - [ -0.0001209700000000, -0.0000174100000000, -0.0000508300000000 ] - [ 0.0004066600000000, 0.0009635300000000, -0.0005067400000000 ] - [ -0.0000319000000000, 0.0011372900000000, -0.0002234600000000 ] - [ 0.0003809600000000, 0.0002643900000000, -0.0001426000000000 ] - [ 0.0001549300000000, -0.0001223100000000, -0.0001430500000000 ] - [ -0.0018954900000000, -0.0006111100000000, 0.0002376700000000 ] - [ 0.0000507100000000, 0.0001822900000000, -0.0000353000000000 ] - [ 0.0001990800000000, 0.0002012400000000, 0.0000543200000000 ] - [ 0.0002570200000000, -0.0001625100000000, -0.0002321800000000 ] - [ -0.0006059100000000, 0.0025934600000000, -0.0011313500000000 ] - [ 0.0000737300000000, -0.0004130000000000, -0.0000927400000000 ] - [ -0.0001088800000000, -0.0000154700000000, 0.0000703400000000 ] - [ -0.0000818200000000, -0.0002697100000000, 0.0000317700000000 ] - [ 0.0000573900000000, -0.0007238700000000, -0.0001897500000000 ] - [ 0.0003030400000000, -0.0006960900000000, -0.0005356200000000 ] - [ -0.0004447400000000, 0.0006060700000000, 0.0001965000000000 ] - [ -0.0000964000000000, 0.0003814000000000, -0.0000128300000000 ] - [ 0.0019808900000000, 0.0001897700000000, 0.0003298100000000 ] - [ -0.0002170200000000, -0.0002278600000000, -0.0001406700000000 ] - [ 0.0002975400000000, -0.0003598200000000, 0.0000568600000000 ] - [ -0.0000167200000000, -0.0002123400000000, -0.0002318400000000 ]- atom: 27 displacement: [ 0.0099997308512654, 0.0000000000000000, -0.0000733682646055 ] forces: - [ -0.0002731000000000, 0.0000397900000000, -0.0001275800000000 ] - [ 0.0003856300000000, -0.0013901100000000, -0.0008883900000000 ] - [ -0.0004849500000000, 0.0004804300000000, 0.0004671700000000 ] - [ 0.0001504400000000, 0.0001737300000000, -0.0000952300000000 ] - [ 0.0003301500000000, -0.0002953400000000, -0.0004823300000000 ] - [ -0.0005228400000000, -0.0002507600000000, 0.0003525100000000 ] - [ 0.0000704100000000, 0.0005263000000000, 0.0000344200000000 ] - [ -0.0001073200000000, 0.0000530700000000, -0.0001625700000000 ] - [ 0.0000880300000000, 0.0002071500000000, -0.0003923900000000 ] - [ -0.0027652500000000, -0.0003894800000000, -0.0004164800000000 ] - [ 0.0014004300000000, 0.0000716100000000, 0.0010767200000000 ] - [ -0.0000609000000000, 0.0005506400000000, 0.0002495300000000 ] - [ 0.1789956400000000, 0.0626199800000000, 0.0539703600000000 ] - [ -0.0000247400000000, -0.0000653800000000, -0.0000820000000000 ] - [ -0.0036764100000000, 0.0016738800000000, -0.0004082900000000 ] - [ -0.0007833200000000, 0.0004632500000000, -0.0006797800000000 ] - [ -0.0007114100000000, 0.0001856600000000, 0.0001607900000000 ] - [ 0.0013487100000000, -0.0010201700000000, 0.0003737800000000 ] - [ -0.0003459300000000, -0.0005237100000000, -0.0003005100000000 ] - [ 0.0003744400000000, 0.0005260500000000, -0.0003093900000000 ] - [ -0.0003866100000000, 0.0000139200000000, 0.0001402400000000 ] - [ 0.0005929700000000, -0.0002937300000000, -0.0003420600000000 ] - [ -0.0001054100000000, -0.0006236800000000, 0.0003232700000000 ] - [ -0.0003697500000000, -0.0001039200000000, 0.0000567900000000 ] - [ -0.0016279400000000, 0.0001523700000000, 0.0013631000000000 ] - [ -0.0000727200000000, 0.0007984300000000, 0.0003255600000000 ] - [ -0.1738769700000000, -0.0650386900000000, -0.0563208200000000 ] - [ 0.0003165800000000, 0.0004324500000000, -0.0000136100000000 ] - [ 0.0028242500000000, -0.0026611800000000, 0.0001781100000000 ] - [ -0.0001129300000000, -0.0008932700000000, 0.0003792000000000 ] - [ -0.0000334400000000, 0.0004631700000000, 0.0004713800000000 ] - [ -0.0000193500000000, -0.0004230400000000, 0.0004746900000000 ] - [ 0.0000538000000000, 0.0009072100000000, -0.0001996600000000 ] - [ 0.0008617100000000, 0.0002615200000000, -0.0008005900000000 ] - [ 0.0000113300000000, 0.0004682800000000, -0.0004416200000000 ] - [ 0.0002804900000000, -0.0000322500000000, -0.0001453100000000 ] - [ 0.0003012000000000, 0.0002224200000000, 0.0000721400000000 ] - [ -0.0004666100000000, -0.0001407400000000, -0.0000413500000000 ] - [ 0.0002115100000000, -0.0001536800000000, -0.0003763700000000 ] - [ -0.0000370300000000, 0.0016167900000000, -0.0013931200000000 ] - [ 0.0000571900000000, -0.0001583800000000, -0.0001075800000000 ] - [ -0.0003063900000000, 0.0001228500000000, 0.0004362400000000 ] - [ -0.0002079800000000, -0.0004188200000000, 0.0002181300000000 ] - [ 0.0032042500000000, 0.0008859900000000, 0.0010212700000000 ] - [ 0.0002846300000000, -0.0016645100000000, 0.0002108200000000 ] - [ 0.0002260200000000, -0.0009520900000000, -0.0001789000000000 ] - [ 0.0014053200000000, -0.0006437500000000, 0.0003217100000000 ] - [ 0.0000642100000000, 0.0001570800000000, 0.0006634100000000 ] - [ 0.0000578700000000, -0.0000629600000000, -0.0000455100000000 ] - [ -0.0000521600000000, -0.0002317900000000, 0.0000277200000000 ] - [ -0.0000348600000000, 0.0000437100000000, -0.0007781900000000 ] - [ -0.0000219800000000, -0.0005088900000000, -0.0002206500000000 ] - [ 0.0000276700000000, 0.0010748100000000, 0.0002777800000000 ] - [ -0.0002495100000000, 0.0009122200000000, 0.0004729900000000 ] - [ 0.0004103200000000, 0.0004890500000000, -0.0000778900000000 ] - [ 0.0001343500000000, 0.0003798800000000, -0.0000112700000000 ] - [ 0.0000447900000000, -0.0012209100000000, 0.0003503700000000 ] - [ -0.0002905600000000, -0.0006990600000000, 0.0004993500000000 ] - [ -0.0003088200000000, -0.0002497900000000, 0.0000874300000000 ] - [ -0.0003805300000000, -0.0000673300000000, -0.0000152000000000 ] - [ 0.0002705300000000, 0.0007711400000000, -0.0003801800000000 ] - [ -0.0002442600000000, 0.0014861100000000, -0.0003015100000000 ] - [ 0.0011176900000000, 0.0005940400000000, -0.0003086900000000 ] - [ 0.0000847100000000, -0.0001835100000000, 0.0000624600000000 ] - [ -0.0003325400000000, 0.0002734500000000, -0.0000850200000000 ] - [ 0.0011288000000000, 0.0005401200000000, 0.0003683300000000 ] - [ 0.0001409200000000, 0.0000105900000000, 0.0000288100000000 ] - [ 0.0004317700000000, 0.0000157500000000, -0.0001335300000000 ] - [ -0.0063962200000000, 0.0017741500000000, -0.0000486600000000 ] - [ -0.0001348800000000, -0.0000960700000000, 0.0000733800000000 ] - [ -0.0001096600000000, -0.0002928300000000, 0.0001286100000000 ] - [ -0.0003928200000000, -0.0002990900000000, -0.0001262600000000 ] - [ 0.0001110500000000, -0.0009184900000000, -0.0004665800000000 ] - [ 0.0001970500000000, -0.0007604100000000, -0.0004467500000000 ] - [ -0.0004329600000000, 0.0005541800000000, 0.0000312500000000 ] - [ -0.0000983600000000, 0.0003735500000000, 0.0000791700000000 ] - [ -0.0019970500000000, 0.0012489500000000, 0.0021752000000000 ] - [ 0.0003050700000000, -0.0002753000000000, 0.0001211000000000 ] - [ 0.0002789400000000, -0.0002734300000000, 0.0000784200000000 ] - [ 0.0002755900000000, -0.0003392100000000, -0.0000518900000000 ]- atom: 27 displacement: [ -0.0099997308512654, 0.0000000000000000, 0.0000733682646055 ] forces: - [ 0.0002763400000000, -0.0002814700000000, 0.0001287200000000 ] - [ -0.0003737100000000, 0.0011495300000000, 0.0008848200000000 ] - [ 0.0005443300000000, -0.0002829700000000, -0.0004961300000000 ] - [ -0.0001533800000000, 0.0000641500000000, 0.0001033300000000 ] - [ -0.0003337300000000, 0.0000543900000000, 0.0004835000000000 ] - [ 0.0005220600000000, 0.0000142400000000, -0.0003625100000000 ] - [ -0.0000782100000000, -0.0002872600000000, -0.0000340800000000 ] - [ 0.0001064200000000, 0.0001865700000000, 0.0001629100000000 ] - [ -0.0008139100000000, -0.0001349300000000, 0.0004837700000000 ] - [ 0.0020489900000000, 0.0004497700000000, 0.0005003500000000 ] - [ -0.0006636300000000, 0.0000230400000000, -0.0011753400000000 ] - [ 0.0007581200000000, -0.0004719400000000, -0.0003476300000000 ] - [ -0.1864042300000000, -0.0666555500000000, -0.0575230900000000 ] - [ 0.0007436900000000, -0.0000100000000000, -0.0000087900000000 ] - [ 0.0030574600000000, -0.0018035100000000, 0.0005209300000000 ] - [ 0.0000740300000000, -0.0005377100000000, 0.0007697100000000 ] - [ -0.0000008300000000, -0.0001088900000000, -0.0000673800000000 ] - [ -0.0020708700000000, 0.0010751200000000, -0.0002912900000000 ] - [ 0.0010658400000000, 0.0006047600000000, 0.0002154200000000 ] - [ 0.0003531700000000, -0.0004501100000000, 0.0002172400000000 ] - [ 0.0011072100000000, -0.0000858000000000, -0.0002295500000000 ] - [ 0.0001206000000000, 0.0002233700000000, 0.0002536200000000 ] - [ -0.0006004200000000, 0.0005628900000000, -0.0002370000000000 ] - [ -0.0003503800000000, 0.0000298400000000, 0.0000338700000000 ] - [ 0.0012596700000000, 0.0015513900000000, -0.0005684700000000 ] - [ -0.0002843000000000, 0.0009161300000000, 0.0004344100000000 ] - [ 0.1823513500000000, 0.0699423000000000, 0.0597546700000000 ] - [ -0.0000258200000000, 0.0002693100000000, -0.0001650300000000 ] - [ -0.0032656500000000, 0.0009943800000000, 0.0005911800000000 ] - [ -0.0002481800000000, -0.0008197700000000, 0.0003822500000000 ] - [ -0.0003862200000000, -0.0004226100000000, -0.0002332200000000 ] - [ -0.0004011900000000, 0.0004650000000000, -0.0002272800000000 ] - [ 0.0003060100000000, 0.0008071100000000, -0.0005591400000000 ] - [ -0.0005056200000000, 0.0014545300000000, 0.0000436700000000 ] - [ 0.0003988500000000, -0.0005290500000000, 0.0002033700000000 ] - [ 0.0001371400000000, -0.0000134100000000, -0.0000995700000000 ] - [ -0.0003048900000000, 0.0002632200000000, -0.0000745200000000 ] - [ 0.0004630500000000, 0.0006322100000000, 0.0000396800000000 ] - [ 0.0002041500000000, 0.0001998600000000, 0.0001304500000000 ] - [ 0.0004638200000000, -0.0015546100000000, 0.0011451100000000 ] - [ -0.0004755900000000, 0.0001132400000000, 0.0003504500000000 ] - [ -0.0001110900000000, -0.0001710500000000, -0.0001950600000000 ] - [ -0.0000823500000000, -0.0002825000000000, -0.0000415400000000 ] - [ -0.0034466200000000, -0.0015720400000000, -0.0008316600000000 ] - [ 0.0000766600000000, -0.0000408100000000, -0.0009728100000000 ] - [ 0.0001293100000000, -0.0007639100000000, -0.0005785400000000 ] - [ -0.0017208000000000, 0.0013559000000000, -0.0001497000000000 ] - [ -0.0003631400000000, 0.0005476900000000, -0.0004900000000000 ] - [ -0.0000624700000000, -0.0004246400000000, 0.0000437900000000 ] - [ 0.0000522800000000, -0.0002553100000000, -0.0000281800000000 ] - [ 0.0003204800000000, -0.0007436800000000, 0.0005959800000000 ] - [ 0.0003248300000000, -0.0001996200000000, 0.0000408200000000 ] - [ -0.0003874200000000, 0.0006367600000000, 0.0004810900000000 ] - [ -0.0001113000000000, 0.0007979500000000, 0.0002854400000000 ] - [ -0.0001188300000000, 0.0002118800000000, -0.0000994900000000 ] - [ 0.0001573000000000, 0.0003219600000000, -0.0001666300000000 ] - [ -0.0004041900000000, -0.0004969700000000, 0.0004097800000000 ] - [ -0.0000667600000000, -0.0010176300000000, 0.0002582400000000 ] - [ -0.0001158200000000, 0.0002854200000000, 0.0001581100000000 ] - [ -0.0000342000000000, 0.0001139600000000, 0.0002591500000000 ] - [ 0.0000869600000000, 0.0009421700000000, -0.0003802600000000 ] - [ 0.0006002400000000, 0.0002301300000000, -0.0004566300000000 ] - [ -0.0007084700000000, -0.0006435300000000, 0.0000639100000000 ] - [ 0.0003316200000000, 0.0001371600000000, -0.0003069700000000 ] - [ 0.0003342700000000, 0.0002146400000000, 0.0000859000000000 ] - [ -0.0011106400000000, -0.0000497900000000, -0.0003612500000000 ] - [ 0.0002775300000000, 0.0000348300000000, -0.0002742300000000 ] - [ -0.0000222300000000, 0.0000380200000000, -0.0001070900000000 ] - [ 0.0061288400000000, -0.0018168600000000, 0.0003284700000000 ] - [ -0.0002837100000000, 0.0000508300000000, 0.0001705900000000 ] - [ -0.0001840900000000, -0.0004108200000000, 0.0000483200000000 ] - [ 0.0001056100000000, -0.0004028300000000, 0.0003064800000000 ] - [ 0.0002409500000000, -0.0008042700000000, -0.0002915400000000 ] - [ 0.0001615500000000, -0.0009527900000000, -0.0003134600000000 ] - [ 0.0001412100000000, 0.0001474600000000, 0.0001465100000000 ] - [ -0.0001942300000000, 0.0003285900000000, 0.0000990200000000 ] - [ 0.0017187100000000, -0.0019369300000000, -0.0023634500000000 ] - [ -0.0003080000000000, -0.0002107500000000, -0.0001218000000000 ] - [ 0.0000133700000000, -0.0004320100000000, -0.0002583200000000 ] - [ 0.0000131500000000, -0.0003633800000000, -0.0001263800000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001305700000000, 0.0000346400000000, -0.0001279800000000 ] - [ 0.0002136200000000, 0.0020590100000000, 0.0014569400000000 ] - [ -0.0012677200000000, 0.0014578400000000, 0.0007987400000000 ] - [ 0.0000422000000000, 0.0002265500000000, -0.0000360100000000 ] - [ 0.0000920300000000, -0.0002535700000000, -0.0003016400000000 ] - [ -0.0001461600000000, -0.0001798900000000, 0.0002347900000000 ] - [ 0.0003173800000000, 0.0000664700000000, 0.0001275000000000 ] - [ -0.0001120200000000, 0.0000269500000000, -0.0001054800000000 ] - [ -0.0000641300000000, 0.0002040400000000, -0.0001538900000000 ] - [ -0.0014092600000000, 0.0002838300000000, 0.0000253600000000 ] - [ 0.0004566700000000, 0.0002903500000000, 0.0007768600000000 ] - [ 0.0008267900000000, 0.0003212500000000, -0.0001227600000000 ] - [ 0.0636787600000000, 0.0627084900000000, 0.0297988000000000 ] - [ 0.0001809700000000, 0.0000325200000000, -0.0001271900000000 ] - [ -0.0007798500000000, 0.0025931000000000, -0.0002719900000000 ] - [ -0.0005846800000000, 0.0004487900000000, -0.0002195000000000 ] - [ -0.0005276600000000, -0.0001589700000000, -0.0000520800000000 ] - [ -0.0000395000000000, -0.0013000500000000, 0.0000412600000000 ] - [ 0.0002229100000000, -0.0003801100000000, -0.0001777400000000 ] - [ 0.0005669300000000, -0.0005658900000000, 0.0003490000000000 ] - [ -0.0000555800000000, -0.0003876100000000, -0.0000714900000000 ] - [ 0.0005298000000000, -0.0004415500000000, -0.0003343500000000 ] - [ -0.0009862200000000, -0.0013958600000000, 0.0005630000000000 ] - [ -0.0002624400000000, -0.0002430700000000, 0.0000287200000000 ] - [ -0.0006394500000000, 0.0002134300000000, 0.0007120700000000 ] - [ -0.0002339300000000, 0.0006713300000000, 0.0004077500000000 ] - [ -0.0668910400000000, -0.0559753900000000, -0.0332260200000000 ] - [ 0.0002288900000000, 0.0003804700000000, -0.0000114500000000 ] - [ -0.0042376700000000, -0.0057203800000000, -0.0022061700000000 ] - [ -0.0001210000000000, -0.0009129100000000, 0.0003723900000000 ] - [ -0.0001521000000000, 0.0002901900000000, 0.0003395600000000 ] - [ -0.0001635700000000, 0.0001399000000000, -0.0000757500000000 ] - [ 0.0001281000000000, 0.0008460100000000, -0.0003015100000000 ] - [ 0.0004987200000000, 0.0003446800000000, -0.0007188600000000 ] - [ 0.0006198500000000, 0.0014462000000000, -0.0009368700000000 ] - [ 0.0002470100000000, 0.0000297700000000, -0.0000954100000000 ] - [ 0.0001103200000000, 0.0002944600000000, 0.0000749000000000 ] - [ -0.0002193000000000, 0.0005248200000000, -0.0002232200000000 ] - [ 0.0001981900000000, 0.0000760200000000, -0.0000234200000000 ] - [ 0.0001694500000000, 0.0009561900000000, -0.0008339500000000 ] - [ -0.0001595100000000, -0.0000141500000000, 0.0000264900000000 ] - [ -0.0002828300000000, 0.0001873700000000, 0.0005327100000000 ] - [ -0.0002142400000000, -0.0004093300000000, 0.0001694300000000 ] - [ 0.0010840900000000, -0.0003038200000000, 0.0003274700000000 ] - [ -0.0003098000000000, -0.0014874700000000, -0.0001784000000000 ] - [ 0.0002161000000000, -0.0010121700000000, -0.0002519600000000 ] - [ 0.0008477900000000, -0.0007072300000000, 0.0004528300000000 ] - [ 0.0000500900000000, 0.0000138500000000, 0.0003683600000000 ] - [ 0.0001957600000000, -0.0001430900000000, 0.0000088300000000 ] - [ -0.0000597900000000, -0.0001948000000000, 0.0000398900000000 ] - [ 0.0003004900000000, -0.0004525300000000, -0.0002473700000000 ] - [ -0.0002465300000000, -0.0004528400000000, 0.0000353700000000 ] - [ -0.0000927700000000, 0.0010018800000000, 0.0003225100000000 ] - [ -0.0000055500000000, 0.0014224600000000, 0.0003717900000000 ] - [ 0.0002864800000000, 0.0004873700000000, -0.0000641500000000 ] - [ 0.0001762500000000, 0.0004045400000000, -0.0000352700000000 ] - [ -0.0001675500000000, -0.0006777100000000, 0.0003773400000000 ] - [ -0.0002892800000000, -0.0006783500000000, 0.0004748200000000 ] - [ -0.0002340500000000, -0.0001309200000000, 0.0000660600000000 ] - [ -0.0005586400000000, -0.0000504000000000, 0.0001493600000000 ] - [ 0.0001792600000000, 0.0008998300000000, -0.0003432400000000 ] - [ -0.0001408000000000, 0.0015917500000000, -0.0002861600000000 ] - [ 0.0003080300000000, 0.0002338300000000, -0.0001787200000000 ] - [ 0.0001206200000000, -0.0001734900000000, -0.0000620500000000 ] - [ -0.0001251900000000, 0.0002101200000000, -0.0000515100000000 ] - [ 0.0003298000000000, 0.0004129300000000, 0.0001163000000000 ] - [ 0.0001586000000000, -0.0000056900000000, -0.0000562400000000 ] - [ 0.0005706900000000, -0.0000948300000000, -0.0001944500000000 ] - [ 0.0042154200000000, 0.0024362800000000, 0.0020898500000000 ] - [ -0.0001692400000000, -0.0000941900000000, 0.0001055200000000 ] - [ -0.0000874300000000, -0.0002850700000000, 0.0001241000000000 ] - [ -0.0000953200000000, -0.0002060200000000, 0.0000578400000000 ] - [ 0.0005440100000000, -0.0002084400000000, -0.0005402900000000 ] - [ 0.0002121100000000, -0.0007355400000000, -0.0004555500000000 ] - [ -0.0003519900000000, 0.0005633700000000, 0.0000230600000000 ] - [ -0.0001703300000000, 0.0004074300000000, 0.0000685600000000 ] - [ 0.0032905900000000, -0.0100021300000000, 0.0014097300000000 ] - [ 0.0001681500000000, -0.0002793400000000, 0.0000611300000000 ] - [ 0.0001351100000000, -0.0002628200000000, -0.0000521300000000 ] - [ 0.0000666500000000, -0.0002626800000000, -0.0001347800000000 ]- atom: 27 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001314800000000, -0.0002755000000000, 0.0001266300000000 ] - [ -0.0001900900000000, -0.0022013300000000, -0.0013696500000000 ] - [ 0.0013060800000000, -0.0012304200000000, -0.0008169100000000 ] - [ -0.0000433400000000, 0.0000164600000000, 0.0000398500000000 ] - [ -0.0000912000000000, 0.0000100600000000, 0.0002981500000000 ] - [ 0.0001447200000000, -0.0000615100000000, -0.0002363400000000 ] - [ -0.0003166300000000, 0.0001775100000000, -0.0001252800000000 ] - [ 0.0001092800000000, 0.0002159200000000, 0.0001060200000000 ] - [ -0.0006535700000000, -0.0001287600000000, 0.0002420700000000 ] - [ 0.0006853100000000, -0.0002138700000000, 0.0000615500000000 ] - [ 0.0002649200000000, -0.0002025000000000, -0.0008649600000000 ] - [ -0.0001129000000000, -0.0002411600000000, 0.0000310200000000 ] - [ -0.0639552900000000, -0.0627845800000000, -0.0303584800000000 ] - [ 0.0005353000000000, -0.0001042700000000, 0.0000365900000000 ] - [ 0.0000639000000000, -0.0026926700000000, 0.0003673400000000 ] - [ -0.0001312700000000, -0.0005170600000000, 0.0003082100000000 ] - [ -0.0001891200000000, 0.0002312600000000, 0.0001419500000000 ] - [ -0.0006691200000000, 0.0013590800000000, 0.0000475000000000 ] - [ 0.0004928600000000, 0.0004527400000000, 0.0000878900000000 ] - [ 0.0001476500000000, 0.0006335100000000, -0.0004362400000000 ] - [ 0.0007694900000000, 0.0003134600000000, -0.0000178100000000 ] - [ 0.0001879800000000, 0.0003664300000000, 0.0002414900000000 ] - [ 0.0002623400000000, 0.0013130900000000, -0.0004679800000000 ] - [ -0.0004540000000000, 0.0001704500000000, 0.0000611700000000 ] - [ 0.0002749200000000, 0.0014920200000000, 0.0000646000000000 ] - [ -0.0001243000000000, 0.0010418200000000, 0.0003520700000000 ] - [ 0.0684982700000000, 0.0565735900000000, 0.0335740900000000 ] - [ 0.0000647500000000, 0.0003237100000000, -0.0001650100000000 ] - [ 0.0038507400000000, 0.0039971700000000, 0.0029873500000000 ] - [ -0.0002381400000000, -0.0007999300000000, 0.0003885900000000 ] - [ -0.0002647900000000, -0.0002433100000000, -0.0000956800000000 ] - [ -0.0002530300000000, -0.0000899900000000, 0.0003173300000000 ] - [ 0.0002299700000000, 0.0008693900000000, -0.0004564100000000 ] - [ -0.0001379800000000, 0.0013666200000000, -0.0000423100000000 ] - [ -0.0001980200000000, -0.0014718300000000, 0.0006831000000000 ] - [ 0.0001701800000000, -0.0000753700000000, -0.0001480200000000 ] - [ -0.0001106200000000, 0.0001941300000000, -0.0000746300000000 ] - [ 0.0002183400000000, -0.0000389400000000, 0.0002250000000000 ] - [ 0.0002176700000000, -0.0000279900000000, -0.0002184400000000 ] - [ 0.0002477900000000, -0.0008943500000000, 0.0005822900000000 ] - [ -0.0002572100000000, -0.0000309600000000, 0.0002156500000000 ] - [ -0.0001352300000000, -0.0002309700000000, -0.0002849600000000 ] - [ -0.0000790500000000, -0.0002925000000000, 0.0000084200000000 ] - [ -0.0013767200000000, -0.0003989800000000, -0.0001485600000000 ] - [ 0.0006742500000000, -0.0002263500000000, -0.0005780400000000 ] - [ 0.0001410600000000, -0.0007029900000000, -0.0005050800000000 ] - [ -0.0011564800000000, 0.0014191200000000, -0.0002813000000000 ] - [ -0.0003447100000000, 0.0006885300000000, -0.0001908200000000 ] - [ -0.0001949700000000, -0.0003435500000000, -0.0000088700000000 ] - [ 0.0000591000000000, -0.0002911800000000, -0.0000393400000000 ] - [ -0.0000063900000000, -0.0002513800000000, 0.0000707300000000 ] - [ 0.0005400800000000, -0.0002521100000000, -0.0002137300000000 ] - [ -0.0002649000000000, 0.0007137700000000, 0.0004361800000000 ] - [ -0.0003507700000000, 0.0002975800000000, 0.0003873400000000 ] - [ 0.0000091800000000, 0.0002180000000000, -0.0001121300000000 ] - [ 0.0001176600000000, 0.0003000400000000, -0.0001407600000000 ] - [ -0.0001904400000000, -0.0010349200000000, 0.0003818300000000 ] - [ -0.0000698100000000, -0.0010335400000000, 0.0002856500000000 ] - [ -0.0001861500000000, 0.0001720300000000, 0.0001780500000000 ] - [ 0.0001384100000000, 0.0000961200000000, 0.0000948300000000 ] - [ 0.0001784700000000, 0.0008156800000000, -0.0004159100000000 ] - [ 0.0004951600000000, 0.0001303700000000, -0.0004721400000000 ] - [ 0.0001061300000000, -0.0002795000000000, -0.0000647700000000 ] - [ 0.0002955100000000, 0.0001277900000000, -0.0001803800000000 ] - [ 0.0001249100000000, 0.0002789000000000, 0.0000517000000000 ] - [ -0.0003212100000000, 0.0000787000000000, -0.0001124600000000 ] - [ 0.0002582800000000, 0.0000526900000000, -0.0001865600000000 ] - [ -0.0001531600000000, 0.0001437500000000, -0.0000482100000000 ] - [ -0.0047679100000000, -0.0025798800000000, -0.0019405500000000 ] - [ -0.0002481000000000, 0.0000486100000000, 0.0001381100000000 ] - [ -0.0002056200000000, -0.0004162700000000, 0.0000536900000000 ] - [ -0.0001983700000000, -0.0004948600000000, 0.0001189700000000 ] - [ -0.0001830200000000, -0.0014973500000000, -0.0002205600000000 ] - [ 0.0001457300000000, -0.0009763600000000, -0.0003038300000000 ] - [ 0.0000562000000000, 0.0001428600000000, 0.0001533800000000 ] - [ -0.0001242900000000, 0.0002976300000000, 0.0001089400000000 ] - [ -0.0034839800000000, 0.0095739000000000, -0.0014843900000000 ] - [ -0.0001679100000000, -0.0002069900000000, -0.0000605500000000 ] - [ 0.0001589200000000, -0.0004392800000000, -0.0001248400000000 ] - [ 0.0002268500000000, -0.0004392100000000, -0.0000424000000000 ]- atom: 27 displacement: [ -0.0055375426883031, 0.0000000000000000, 0.0083268013651835 ] forces: - [ 0.0001818000000000, -0.0001160600000000, -0.0000770300000000 ] - [ -0.0000788400000000, 0.0017122300000000, 0.0017048400000000 ] - [ -0.0004921500000000, 0.0004576300000000, 0.0007668800000000 ] - [ 0.0000369400000000, 0.0001822800000000, -0.0002817300000000 ] - [ -0.0001835000000000, -0.0002508700000000, -0.0000845000000000 ] - [ 0.0002464600000000, -0.0000518100000000, 0.0000009100000000 ] - [ -0.0000181800000000, 0.0000260100000000, 0.0001772800000000 ] - [ -0.0000246400000000, 0.0001375700000000, -0.0001451200000000 ] - [ -0.0007835700000000, -0.0000675500000000, -0.0001013100000000 ] - [ 0.0003461700000000, 0.0003651600000000, 0.0003788400000000 ] - [ 0.0002086500000000, 0.0013307900000000, -0.0014510700000000 ] - [ 0.0011694700000000, -0.0002992800000000, -0.0000444900000000 ] - [ -0.0537426400000000, -0.0104218100000000, 0.0044156600000000 ] - [ 0.0004731700000000, -0.0002106500000000, -0.0002705100000000 ] - [ 0.0010454900000000, -0.0004125400000000, -0.0005999400000000 ] - [ -0.0008122000000000, 0.0001203900000000, -0.0001368800000000 ] - [ -0.0001727900000000, -0.0001723400000000, -0.0001676000000000 ] - [ -0.0007771200000000, 0.0007949800000000, 0.0002595400000000 ] - [ 0.0006497300000000, 0.0001642700000000, -0.0000409800000000 ] - [ -0.0000763100000000, -0.0001347600000000, 0.0000917100000000 ] - [ 0.0006965700000000, -0.0000914400000000, 0.0000189800000000 ] - [ 0.0002745500000000, -0.0001002700000000, -0.0001890100000000 ] - [ -0.0003729100000000, 0.0002149800000000, 0.0001324700000000 ] - [ -0.0002351400000000, -0.0000102500000000, -0.0000813800000000 ] - [ 0.0003393500000000, 0.0006610200000000, 0.0017189100000000 ] - [ -0.0003069500000000, 0.0007822700000000, 0.0004500000000000 ] - [ 0.0502539700000000, 0.0099836100000000, 0.0008541500000000 ] - [ 0.0001171400000000, 0.0003699500000000, -0.0000188600000000 ] - [ -0.0030814600000000, -0.0018076600000000, -0.0009968000000000 ] - [ -0.0002731400000000, -0.0007369500000000, 0.0005434000000000 ] - [ -0.0002491200000000, -0.0000969800000000, 0.0000663500000000 ] - [ -0.0001394700000000, 0.0001921500000000, -0.0001335300000000 ] - [ 0.0002545600000000, 0.0008799600000000, -0.0002562100000000 ] - [ 0.0000077900000000, 0.0008785900000000, -0.0003933000000000 ] - [ 0.0002586400000000, -0.0005020300000000, -0.0001638700000000 ] - [ 0.0001481100000000, -0.0000243500000000, -0.0000239100000000 ] - [ -0.0001071200000000, 0.0002677900000000, 0.0000105400000000 ] - [ 0.0001901300000000, 0.0001404600000000, 0.0000230700000000 ] - [ 0.0001408800000000, 0.0001932300000000, 0.0001278400000000 ] - [ 0.0002341500000000, -0.0009166100000000, 0.0003646900000000 ] - [ -0.0003049900000000, 0.0000354400000000, 0.0001368300000000 ] - [ -0.0001957300000000, -0.0000037900000000, 0.0002512700000000 ] - [ -0.0000038000000000, -0.0002475700000000, 0.0001735600000000 ] - [ -0.0012193300000000, -0.0008332900000000, -0.0005369100000000 ] - [ 0.0002082100000000, -0.0008370300000000, -0.0005116100000000 ] - [ 0.0002405700000000, -0.0008216800000000, -0.0003946900000000 ] - [ -0.0008143300000000, 0.0006006400000000, 0.0002462700000000 ] - [ 0.0002179400000000, 0.0002283500000000, 0.0003948400000000 ] - [ -0.0001012300000000, -0.0003097700000000, -0.0000606200000000 ] - [ 0.0000347500000000, -0.0002189500000000, 0.0000412200000000 ] - [ 0.0001397400000000, -0.0006712400000000, 0.0004362100000000 ] - [ -0.0003284800000000, -0.0001329700000000, 0.0001314800000000 ] - [ -0.0002541500000000, 0.0007970600000000, 0.0004048700000000 ] - [ -0.0000628400000000, 0.0010548300000000, 0.0003990700000000 ] - [ 0.0000100100000000, 0.0002951400000000, -0.0001520400000000 ] - [ 0.0002183900000000, 0.0003792700000000, -0.0000285000000000 ] - [ -0.0002515500000000, -0.0006340500000000, 0.0002847700000000 ] - [ -0.0001809300000000, -0.0008552000000000, 0.0004133200000000 ] - [ -0.0003850000000000, -0.0002621600000000, 0.0002789500000000 ] - [ -0.0003057300000000, 0.0000802100000000, 0.0001501100000000 ] - [ 0.0000861500000000, 0.0009537500000000, -0.0003070100000000 ] - [ 0.0003637300000000, 0.0006495700000000, -0.0005625400000000 ] - [ -0.0002265700000000, -0.0002315700000000, -0.0000682300000000 ] - [ 0.0002418100000000, -0.0000359600000000, -0.0000673900000000 ] - [ 0.0003951100000000, 0.0001975200000000, 0.0001602600000000 ] - [ -0.0005158300000000, 0.0002252100000000, -0.0001836400000000 ] - [ 0.0002358300000000, -0.0000242100000000, -0.0001322500000000 ] - [ 0.0003036500000000, -0.0000096900000000, -0.0001953900000000 ] - [ 0.0043004300000000, 0.0003433600000000, 0.0005394900000000 ] - [ -0.0002931300000000, 0.0000365600000000, 0.0002087400000000 ] - [ -0.0001336400000000, -0.0003549200000000, 0.0001374700000000 ] - [ -0.0001890700000000, -0.0004051500000000, 0.0000644300000000 ] - [ 0.0001911400000000, -0.0007694900000000, -0.0003282400000000 ] - [ 0.0001271300000000, -0.0009356200000000, -0.0003147200000000 ] - [ -0.0000368700000000, 0.0002940700000000, 0.0000771600000000 ] - [ -0.0001818300000000, 0.0003563800000000, 0.0001093500000000 ] - [ 0.0028432100000000, -0.0003234800000000, -0.0075074900000000 ] - [ 0.0001619000000000, -0.0002951400000000, 0.0000700300000000 ] - [ 0.0001054600000000, -0.0003574300000000, -0.0001392200000000 ] - [ 0.0002134000000000, -0.0003881000000000, -0.0000672800000000 ]- atom: 27 displacement: [ 0.0055375426883031, 0.0000000000000000, -0.0083268013651835 ] forces: - [ -0.0001826000000000, -0.0001267600000000, 0.0000748600000000 ] - [ 0.0000969900000000, -0.0019292700000000, -0.0017002800000000 ] - [ 0.0005398200000000, -0.0002549000000000, -0.0007894400000000 ] - [ -0.0000376700000000, 0.0000617100000000, 0.0002836900000000 ] - [ 0.0001866800000000, 0.0000083300000000, 0.0000795200000000 ] - [ -0.0002483800000000, -0.0001912800000000, -0.0000019500000000 ] - [ 0.0000162800000000, 0.0002184300000000, -0.0001765400000000 ] - [ 0.0000233200000000, 0.0001045700000000, 0.0001475200000000 ] - [ 0.0000708300000000, 0.0001403500000000, 0.0001900200000000 ] - [ -0.0010685200000000, -0.0002961600000000, -0.0002941000000000 ] - [ 0.0005104200000000, -0.0012712700000000, 0.0013774800000000 ] - [ -0.0004516900000000, 0.0003717700000000, -0.0000428800000000 ] - [ 0.0549935100000000, 0.0105689400000000, -0.0046543400000000 ] - [ 0.0002424800000000, 0.0001390900000000, 0.0001811600000000 ] - [ -0.0017658400000000, 0.0003324300000000, 0.0006843900000000 ] - [ 0.0000958400000000, -0.0001908300000000, 0.0002263900000000 ] - [ -0.0005451600000000, 0.0002466300000000, 0.0002585300000000 ] - [ 0.0000648200000000, -0.0007314300000000, -0.0001673800000000 ] - [ 0.0000637300000000, -0.0000930400000000, -0.0000496400000000 ] - [ 0.0007963300000000, 0.0002075900000000, -0.0001820200000000 ] - [ 0.0000175200000000, 0.0000193100000000, -0.0001078200000000 ] - [ 0.0004424700000000, 0.0000267100000000, 0.0000989000000000 ] - [ -0.0003400400000000, -0.0002899600000000, -0.0000423800000000 ] - [ -0.0004828800000000, -0.0000637100000000, 0.0001717300000000 ] - [ -0.0007170700000000, 0.0010496200000000, -0.0009877100000000 ] - [ -0.0000509300000000, 0.0009307000000000, 0.0003089600000000 ] - [ -0.0503543700000000, -0.0093653600000000, -0.0007102700000000 ] - [ 0.0001770700000000, 0.0003332000000000, -0.0001581300000000 ] - [ 0.0026702700000000, 0.0000725500000000, 0.0017096900000000 ] - [ -0.0000851500000000, -0.0009777200000000, 0.0002160100000000 ] - [ -0.0001674000000000, 0.0001435200000000, 0.0001783200000000 ] - [ -0.0002781700000000, -0.0001476900000000, 0.0003782400000000 ] - [ 0.0001023000000000, 0.0008345200000000, -0.0005032000000000 ] - [ 0.0003530800000000, 0.0008331700000000, -0.0003680600000000 ] - [ 0.0001561100000000, 0.0004578100000000, -0.0000786100000000 ] - [ 0.0002697900000000, -0.0000207600000000, -0.0002199900000000 ] - [ 0.0001081900000000, 0.0002193300000000, -0.0000104500000000 ] - [ -0.0001921500000000, 0.0003468000000000, -0.0000241600000000 ] - [ 0.0002761400000000, -0.0001485200000000, -0.0003726700000000 ] - [ 0.0001824300000000, 0.0009724700000000, -0.0006200700000000 ] - [ -0.0001108000000000, -0.0000825800000000, 0.0001049900000000 ] - [ -0.0002220000000000, -0.0000420800000000, -0.0000080100000000 ] - [ -0.0002907000000000, -0.0004561700000000, 0.0000037500000000 ] - [ 0.0009299900000000, 0.0001333300000000, 0.0007229800000000 ] - [ 0.0001520900000000, -0.0008810900000000, -0.0002444700000000 ] - [ 0.0001165800000000, -0.0008931200000000, -0.0003637100000000 ] - [ 0.0005229100000000, 0.0001009700000000, -0.0000675200000000 ] - [ -0.0005108100000000, 0.0004750500000000, -0.0002170900000000 ] - [ 0.0001003700000000, -0.0001776400000000, 0.0000601600000000 ] - [ -0.0000347000000000, -0.0002687500000000, -0.0000412600000000 ] - [ 0.0001568600000000, -0.0000286800000000, -0.0006189500000000 ] - [ 0.0006170000000000, -0.0005684800000000, -0.0003067700000000 ] - [ -0.0001029900000000, 0.0009175100000000, 0.0003537600000000 ] - [ -0.0002958400000000, 0.0006585500000000, 0.0003599900000000 ] - [ 0.0002860000000000, 0.0004087400000000, -0.0000245000000000 ] - [ 0.0000754200000000, 0.0003239500000000, -0.0001481400000000 ] - [ -0.0001055300000000, -0.0010835700000000, 0.0004747900000000 ] - [ -0.0001773400000000, -0.0008591100000000, 0.0003466000000000 ] - [ -0.0000314200000000, 0.0003089800000000, -0.0000364300000000 ] - [ -0.0001111000000000, -0.0000339900000000, 0.0000920600000000 ] - [ 0.0002727700000000, 0.0007594700000000, -0.0004528900000000 ] - [ -0.0000072600000000, 0.0010671100000000, -0.0001964500000000 ] - [ 0.0006479600000000, 0.0001884500000000, -0.0001765500000000 ] - [ 0.0001747600000000, -0.0000111500000000, -0.0001754300000000 ] - [ -0.0003990000000000, 0.0002914500000000, -0.0001617000000000 ] - [ 0.0005216800000000, 0.0002646700000000, 0.0001860700000000 ] - [ 0.0001806400000000, 0.0000713600000000, -0.0001102500000000 ] - [ 0.0001122500000000, 0.0000575400000000, -0.0000474100000000 ] - [ -0.0047419000000000, -0.0004015800000000, -0.0002709700000000 ] - [ -0.0001236300000000, -0.0000841900000000, 0.0000343100000000 ] - [ -0.0001597100000000, -0.0003477900000000, 0.0000398800000000 ] - [ -0.0001042300000000, -0.0002970200000000, 0.0001118100000000 ] - [ 0.0001650300000000, -0.0009464900000000, -0.0004308900000000 ] - [ 0.0002314300000000, -0.0007776700000000, -0.0004452400000000 ] - [ -0.0002582800000000, 0.0004107900000000, 0.0001001200000000 ] - [ -0.0001124700000000, 0.0003473600000000, 0.0000677600000000 ] - [ -0.0029600500000000, -0.0002308100000000, 0.0073998300000000 ] - [ -0.0001616300000000, -0.0001927700000000, -0.0000699400000000 ] - [ 0.0001896700000000, -0.0003463300000000, -0.0000373800000000 ] - [ 0.0000795700000000, -0.0003150800000000, -0.0001102600000000 ]- atom: 31 displacement: [ 0.0099997308512654, 0.0000000000000000, -0.0000733682646055 ] forces: - [ -0.0001128400000000, -0.0008619200000000, -0.0003976900000000 ] - [ -0.0000419800000000, -0.0002043200000000, 0.0000889800000000 ] - [ -0.0003774400000000, 0.0002760400000000, 0.0000481000000000 ] - [ 0.0008972300000000, 0.0000141100000000, 0.0009597400000000 ] - [ 0.0013221700000000, -0.0000467100000000, -0.0001020300000000 ] - [ 0.0000795300000000, -0.0000102400000000, 0.0001330800000000 ] - [ 0.0004843300000000, -0.0002026900000000, 0.0001910700000000 ] - [ -0.0001782900000000, 0.0000667200000000, 0.0000315900000000 ] - [ -0.0000255900000000, -0.0016886800000000, -0.0003508600000000 ] - [ -0.0004124500000000, -0.0001640500000000, 0.0002114500000000 ] - [ -0.0003492500000000, -0.0004979900000000, 0.0000342600000000 ] - [ 0.0005699200000000, -0.0001065700000000, 0.0000055200000000 ] - [ 0.0000738400000000, -0.0006079900000000, -0.0006371800000000 ] - [ -0.0002447500000000, 0.0000357400000000, -0.0001651100000000 ] - [ 0.0017961600000000, -0.0009536900000000, -0.0018023500000000 ] - [ -0.0008627600000000, -0.0004988700000000, 0.0004745200000000 ] - [ -0.0027568800000000, -0.0001214900000000, -0.0006120800000000 ] - [ -0.0002785200000000, 0.0002760500000000, 0.0000550700000000 ] - [ 0.0749012400000000, 0.0692842500000000, -0.0250190100000000 ] - [ 0.0001331300000000, 0.0001170200000000, 0.0001892100000000 ] - [ -0.0004192000000000, -0.0001354000000000, 0.0007454600000000 ] - [ 0.0005754000000000, 0.0002901200000000, 0.0002300500000000 ] - [ -0.0011520900000000, 0.0001154500000000, -0.0001528000000000 ] - [ -0.0000336100000000, -0.0000574800000000, -0.0000839100000000 ] - [ 0.0001761100000000, 0.0014255000000000, 0.0003963700000000 ] - [ -0.0002065500000000, 0.0008623900000000, 0.0003695200000000 ] - [ 0.0003202100000000, 0.0004056400000000, -0.0000216900000000 ] - [ 0.0003382000000000, 0.0003980000000000, 0.0001233200000000 ] - [ -0.0003096100000000, -0.0006219800000000, 0.0004493200000000 ] - [ -0.0000371100000000, -0.0009076200000000, 0.0003499800000000 ] - [ -0.0693885600000000, -0.0709865600000000, 0.0269062800000000 ] - [ -0.0001429400000000, 0.0000021800000000, 0.0000178300000000 ] - [ 0.0002264100000000, 0.0019777300000000, -0.0005109000000000 ] - [ 0.0001727800000000, 0.0008817900000000, -0.0004047000000000 ] - [ 0.0002478400000000, 0.0001068700000000, -0.0001089400000000 ] - [ 0.0001742100000000, -0.0000596700000000, -0.0000256700000000 ] - [ 0.0050015000000000, 0.0032504600000000, -0.0000330000000000 ] - [ -0.0000020700000000, 0.0001984500000000, -0.0000188900000000 ] - [ 0.0011411200000000, -0.0002668100000000, -0.0002448000000000 ] - [ 0.0002059600000000, -0.0000795400000000, -0.0001181200000000 ] - [ -0.0001015600000000, 0.0002058600000000, -0.0002661900000000 ] - [ -0.0001008800000000, -0.0000323900000000, 0.0000082800000000 ] - [ -0.0003414700000000, 0.0000620500000000, 0.0000225200000000 ] - [ -0.0000753100000000, -0.0003133400000000, 0.0000615900000000 ] - [ -0.0002937800000000, -0.0010215000000000, -0.0000822500000000 ] - [ 0.0003595000000000, -0.0006094400000000, -0.0004921000000000 ] - [ -0.0003875600000000, 0.0003847400000000, -0.0000459300000000 ] - [ -0.0001424700000000, 0.0003618500000000, 0.0000081300000000 ] - [ 0.0004769100000000, -0.0002203400000000, 0.0001106100000000 ] - [ -0.0002524100000000, -0.0002767300000000, -0.0000646600000000 ] - [ 0.0004168400000000, -0.0004021900000000, -0.0000266300000000 ] - [ 0.0000462800000000, -0.0002756700000000, -0.0001408700000000 ] - [ -0.0062886200000000, 0.0073222400000000, -0.0010693300000000 ] - [ -0.0001300700000000, 0.0008874900000000, 0.0003044800000000 ] - [ 0.0000496600000000, 0.0003289300000000, -0.0003676400000000 ] - [ -0.0000295900000000, 0.0000007700000000, -0.0003232200000000 ] - [ 0.0000633300000000, -0.0011313900000000, 0.0001980800000000 ] - [ -0.0008770300000000, -0.0014538800000000, 0.0003990300000000 ] - [ 0.0000712600000000, 0.0003287700000000, 0.0000430400000000 ] - [ -0.0002359000000000, 0.0000612800000000, 0.0000962700000000 ] - [ 0.0005754900000000, 0.0006764200000000, -0.0001025900000000 ] - [ 0.0002134200000000, 0.0007943100000000, -0.0004155800000000 ] - [ 0.0000060900000000, -0.0006827100000000, -0.0005354600000000 ] - [ 0.0004709800000000, 0.0002777900000000, -0.0006851400000000 ] - [ 0.0001866200000000, 0.0002556700000000, 0.0000774200000000 ] - [ -0.0000888500000000, 0.0002880100000000, -0.0000529100000000 ] - [ -0.0002509900000000, 0.0005943200000000, 0.0001882300000000 ] - [ 0.0002582000000000, 0.0001658900000000, -0.0002826800000000 ] - [ -0.0001472300000000, 0.0001556100000000, 0.0005203600000000 ] - [ -0.0001483000000000, -0.0002031500000000, 0.0002425100000000 ] - [ 0.0007753200000000, -0.0002498300000000, 0.0001711400000000 ] - [ -0.0002723700000000, -0.0004392800000000, 0.0000446000000000 ] - [ 0.0005200000000000, -0.0009138800000000, -0.0003603700000000 ] - [ 0.0000821400000000, -0.0009363800000000, -0.0003796000000000 ] - [ 0.0000836600000000, -0.0000126300000000, 0.0003575400000000 ] - [ -0.0002166000000000, 0.0004019700000000, 0.0000752500000000 ] - [ -0.0001675700000000, 0.0001410800000000, 0.0004953000000000 ] - [ 0.0002550500000000, -0.0001997400000000, 0.0000211700000000 ] - [ -0.0060882200000000, -0.0048331400000000, 0.0011889800000000 ] - [ 0.0002212200000000, -0.0003916800000000, -0.0001423700000000 ]- atom: 31 displacement: [ -0.0099997308512654, 0.0000000000000000, 0.0000733682646055 ] forces: - [ 0.0001129600000000, 0.0006201500000000, 0.0003944200000000 ] - [ 0.0000428500000000, -0.0000390800000000, -0.0000915900000000 ] - [ 0.0003712900000000, -0.0000344700000000, -0.0000481100000000 ] - [ -0.0008904400000000, 0.0002314000000000, -0.0009611800000000 ] - [ -0.0011640400000000, -0.0002276400000000, 0.0000951100000000 ] - [ -0.0000789100000000, -0.0002329700000000, -0.0001336900000000 ] - [ -0.0004839300000000, 0.0004453600000000, -0.0001902200000000 ] - [ 0.0001762000000000, 0.0001763800000000, -0.0000285600000000 ] - [ -0.0006824800000000, 0.0017472600000000, 0.0004387200000000 ] - [ -0.0003061500000000, 0.0002377300000000, -0.0001205400000000 ] - [ 0.0010612800000000, 0.0005656500000000, -0.0001238300000000 ] - [ 0.0001468500000000, 0.0001792600000000, -0.0000959300000000 ] - [ 0.0006472800000000, 0.0005321500000000, 0.0005426000000000 ] - [ 0.0009559100000000, -0.0001094800000000, 0.0000750500000000 ] - [ -0.0024952500000000, 0.0008908100000000, 0.0018976600000000 ] - [ 0.0001440000000000, 0.0004217900000000, -0.0003804200000000 ] - [ 0.0020342700000000, 0.0002097700000000, 0.0007108300000000 ] - [ -0.0004367800000000, -0.0002038400000000, 0.0000333300000000 ] - [ -0.0748392300000000, -0.0711470200000000, 0.0256053900000000 ] - [ 0.0005825900000000, -0.0000440200000000, -0.0002782400000000 ] - [ 0.0011356200000000, 0.0000620800000000, -0.0008417600000000 ] - [ 0.0001521000000000, -0.0003688000000000, -0.0003186800000000 ] - [ 0.0004300400000000, -0.0001845700000000, 0.0002394300000000 ] - [ -0.0006840000000000, -0.0000168000000000, 0.0001734600000000 ] - [ -0.0005311700000000, 0.0002947400000000, 0.0003626000000000 ] - [ -0.0001519500000000, 0.0008505300000000, 0.0003891100000000 ] - [ -0.0000273300000000, 0.0002964400000000, -0.0001558200000000 ] - [ -0.0000421400000000, 0.0003057300000000, -0.0002998400000000 ] - [ -0.0000503700000000, -0.0010912900000000, 0.0003099000000000 ] - [ -0.0003206900000000, -0.0008065900000000, 0.0004090100000000 ] - [ 0.0695618600000000, 0.0732989400000000, -0.0274078200000000 ] - [ -0.0002738900000000, 0.0000435600000000, 0.0002242400000000 ] - [ 0.0001322800000000, -0.0002516900000000, -0.0002509000000000 ] - [ 0.0001866100000000, 0.0008310900000000, -0.0003581300000000 ] - [ 0.0001683500000000, -0.0001537500000000, -0.0001344700000000 ] - [ 0.0002432400000000, 0.0000142200000000, -0.0002185400000000 ] - [ -0.0051880900000000, -0.0028618200000000, 0.0000286000000000 ] - [ 0.0000015700000000, 0.0002888100000000, 0.0000184100000000 ] - [ -0.0007151100000000, 0.0003100300000000, -0.0000010800000000 ] - [ 0.0002107100000000, 0.0001261900000000, -0.0001249200000000 ] - [ -0.0003157500000000, -0.0002541900000000, 0.0005098100000000 ] - [ -0.0003186600000000, -0.0000106900000000, 0.0002348500000000 ] - [ 0.0000415700000000, -0.0007676600000000, 0.0001541000000000 ] - [ -0.0002191500000000, -0.0003905600000000, 0.0001141200000000 ] - [ 0.0006459900000000, -0.0006983700000000, -0.0006743600000000 ] - [ -0.0000007900000000, -0.0011029900000000, -0.0002683200000000 ] - [ 0.0000962000000000, 0.0003175100000000, 0.0002229200000000 ] - [ -0.0001532100000000, 0.0003418600000000, 0.0001680300000000 ] - [ -0.0004742100000000, -0.0002681000000000, -0.0001101600000000 ] - [ 0.0002505700000000, -0.0002113000000000, 0.0000637700000000 ] - [ -0.0001198900000000, -0.0003025700000000, -0.0001497800000000 ] - [ 0.0002470200000000, -0.0004286500000000, -0.0000365800000000 ] - [ 0.0059830600000000, -0.0058014100000000, 0.0019074800000000 ] - [ -0.0002280200000000, 0.0008264400000000, 0.0004539500000000 ] - [ 0.0002453200000000, 0.0003751400000000, 0.0001906600000000 ] - [ 0.0003195500000000, 0.0006979900000000, 0.0001428100000000 ] - [ -0.0004200900000000, -0.0005849600000000, 0.0005602600000000 ] - [ 0.0005046300000000, -0.0002442800000000, 0.0003720500000000 ] - [ -0.0004875000000000, -0.0002818300000000, 0.0001996300000000 ] - [ -0.0001818800000000, -0.0000155900000000, 0.0001470300000000 ] - [ -0.0002165700000000, 0.0010355800000000, -0.0006576900000000 ] - [ 0.0001440000000000, 0.0009196200000000, -0.0003442100000000 ] - [ 0.0004133400000000, 0.0006323400000000, 0.0002874400000000 ] - [ -0.0000539700000000, -0.0003216700000000, 0.0004363900000000 ] - [ -0.0001878400000000, 0.0002322300000000, -0.0000781600000000 ] - [ 0.0000884900000000, 0.0001996100000000, 0.0000523100000000 ] - [ 0.0006648100000000, -0.0005439100000000, -0.0004301900000000 ] - [ 0.0001596000000000, -0.0001196200000000, 0.0000375700000000 ] - [ -0.0002703700000000, -0.0001996700000000, -0.0002730900000000 ] - [ -0.0002680800000000, 0.0001557200000000, -0.0000001300000000 ] - [ -0.0010566300000000, -0.0004542600000000, 0.0000046600000000 ] - [ -0.0000228300000000, -0.0002643200000000, 0.0001315000000000 ] - [ -0.0001605900000000, -0.0008026300000000, -0.0003975200000000 ] - [ 0.0002770500000000, -0.0007772400000000, -0.0003791800000000 ] - [ -0.0003753700000000, 0.0007125300000000, -0.0001780300000000 ] - [ -0.0000781200000000, 0.0003018200000000, 0.0001012700000000 ] - [ 0.0001592600000000, -0.0006273900000000, -0.0004933200000000 ] - [ -0.0002538700000000, -0.0002868800000000, -0.0000220100000000 ] - [ 0.0064145900000000, 0.0041184100000000, -0.0013474700000000 ] - [ 0.0000724700000000, -0.0003122900000000, -0.0000359900000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000471100000000, -0.0020437800000000, -0.0004400400000000 ] - [ -0.0000769600000000, -0.0003781100000000, 0.0000459100000000 ] - [ 0.0000947500000000, 0.0006071000000000, 0.0000520500000000 ] - [ 0.0003661300000000, 0.0005306100000000, 0.0014945000000000 ] - [ -0.0021907300000000, 0.0013197000000000, -0.0000179700000000 ] - [ 0.0001357900000000, 0.0003085000000000, -0.0000149300000000 ] - [ 0.0005903000000000, -0.0008834000000000, 0.0004395900000000 ] - [ -0.0000898300000000, -0.0001194800000000, -0.0000766300000000 ] - [ -0.0011935300000000, -0.0028466400000000, -0.0003898000000000 ] - [ -0.0000264100000000, -0.0010142600000000, 0.0000204600000000 ] - [ -0.0002979400000000, -0.0005696500000000, 0.0000002600000000 ] - [ 0.0005783600000000, -0.0004592400000000, 0.0000128300000000 ] - [ -0.0008596200000000, -0.0005416200000000, -0.0005822000000000 ] - [ 0.0006940400000000, 0.0003067600000000, -0.0000434200000000 ] - [ 0.0011932000000000, 0.0003622500000000, -0.0024072200000000 ] - [ -0.0008729100000000, -0.0001285300000000, 0.0003082200000000 ] - [ -0.0014922600000000, 0.0009837500000000, -0.0001678700000000 ] - [ -0.0004166400000000, 0.0007159600000000, 0.0002273600000000 ] - [ 0.0670162000000000, 0.1424754500000000, -0.0454187800000000 ] - [ 0.0001304300000000, 0.0003962400000000, 0.0000849400000000 ] - [ -0.0005090500000000, -0.0003544300000000, 0.0012500100000000 ] - [ 0.0011764500000000, -0.0012247600000000, -0.0002406900000000 ] - [ -0.0010912600000000, -0.0003173800000000, 0.0001159100000000 ] - [ -0.0002256800000000, -0.0000486900000000, -0.0003328500000000 ] - [ 0.0001898300000000, 0.0011545500000000, 0.0003022300000000 ] - [ -0.0001968700000000, 0.0009554600000000, 0.0003489500000000 ] - [ 0.0005896100000000, 0.0006181500000000, 0.0000617600000000 ] - [ -0.0002991200000000, 0.0004646100000000, -0.0001817700000000 ] - [ -0.0001263000000000, -0.0006030400000000, 0.0005061300000000 ] - [ -0.0001398900000000, -0.0007931400000000, 0.0003802000000000 ] - [ -0.0699474000000000, -0.1439607100000000, 0.0467431300000000 ] - [ -0.0002304900000000, -0.0001493000000000, 0.0000752800000000 ] - [ 0.0005497800000000, 0.0018802400000000, -0.0005458500000000 ] - [ -0.0002421100000000, 0.0012993800000000, 0.0001139000000000 ] - [ 0.0003388500000000, 0.0003432400000000, -0.0001679200000000 ] - [ 0.0001736000000000, 0.0000648400000000, 0.0000075600000000 ] - [ 0.0011282200000000, -0.0031116400000000, 0.0011263000000000 ] - [ 0.0000437800000000, 0.0001490100000000, -0.0000162200000000 ] - [ 0.0004935400000000, -0.0005559700000000, -0.0002339500000000 ] - [ 0.0003107500000000, -0.0003585300000000, -0.0002597200000000 ] - [ -0.0002020400000000, 0.0005906400000000, -0.0003248900000000 ] - [ -0.0004431000000000, 0.0006002100000000, 0.0000692900000000 ] - [ 0.0003526900000000, 0.0011161700000000, -0.0001616900000000 ] - [ -0.0001565200000000, -0.0002990500000000, 0.0000798300000000 ] - [ 0.0002258400000000, 0.0000751600000000, -0.0000206100000000 ] - [ 0.0002727100000000, -0.0006759000000000, -0.0004368300000000 ] - [ -0.0017381200000000, 0.0012791200000000, 0.0001698800000000 ] - [ 0.0000294600000000, 0.0004035700000000, 0.0000014800000000 ] - [ 0.0005243900000000, -0.0001250400000000, 0.0000796600000000 ] - [ -0.0000045200000000, -0.0001842700000000, 0.0000494100000000 ] - [ 0.0002816400000000, -0.0003432500000000, -0.0000692600000000 ] - [ -0.0000013300000000, -0.0001428900000000, -0.0002093400000000 ] - [ 0.0057713000000000, 0.0009325700000000, -0.0026795400000000 ] - [ -0.0001975200000000, 0.0007991300000000, 0.0004176500000000 ] - [ -0.0001223500000000, 0.0002020300000000, -0.0006088200000000 ] - [ 0.0000548700000000, 0.0002802000000000, -0.0000797100000000 ] - [ 0.0001111000000000, -0.0013352700000000, 0.0001063100000000 ] - [ -0.0013222500000000, 0.0011442700000000, 0.0027890300000000 ] - [ 0.0000946500000000, 0.0004993500000000, 0.0000741100000000 ] - [ -0.0001708000000000, 0.0002423600000000, 0.0000701600000000 ] - [ 0.0006420400000000, 0.0007193000000000, 0.0001404700000000 ] - [ 0.0003105100000000, 0.0006619400000000, -0.0005158400000000 ] - [ -0.0004493300000000, -0.0018703500000000, -0.0001226100000000 ] - [ 0.0005045200000000, -0.0000579000000000, -0.0003616000000000 ] - [ 0.0004960800000000, 0.0004120200000000, 0.0001785300000000 ] - [ -0.0000840200000000, 0.0003377900000000, -0.0000398400000000 ] - [ -0.0003567300000000, 0.0011024400000000, 0.0001920600000000 ] - [ 0.0000640900000000, 0.0006788500000000, -0.0002740100000000 ] - [ -0.0000290800000000, -0.0002719100000000, 0.0001420600000000 ] - [ -0.0003837000000000, -0.0002715800000000, 0.0002601400000000 ] - [ 0.0004721900000000, -0.0000918900000000, 0.0002492500000000 ] - [ -0.0003069100000000, -0.0005003700000000, -0.0000334800000000 ] - [ 0.0005384400000000, -0.0008629000000000, -0.0004862700000000 ] - [ 0.0001119500000000, -0.0011117900000000, -0.0003048200000000 ] - [ -0.0001371500000000, 0.0002354100000000, 0.0001348800000000 ] - [ -0.0001330300000000, 0.0003227100000000, 0.0001551600000000 ] - [ 0.0014585500000000, -0.0003222000000000, 0.0010127900000000 ] - [ 0.0000361900000000, -0.0003540600000000, 0.0000100900000000 ] - [ -0.0016495500000000, 0.0021339200000000, -0.0017206600000000 ] - [ 0.0002191500000000, -0.0004220300000000, -0.0001120700000000 ]- atom: 31 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000407400000000, 0.0018184600000000, 0.0004480200000000 ] - [ 0.0000787100000000, 0.0001390500000000, -0.0000508300000000 ] - [ -0.0000950300000000, -0.0003671400000000, -0.0000496400000000 ] - [ -0.0003679600000000, -0.0002740400000000, -0.0015002500000000 ] - [ 0.0022136700000000, -0.0015429900000000, 0.0000175800000000 ] - [ -0.0001357500000000, -0.0005483300000000, 0.0000107000000000 ] - [ -0.0005990800000000, 0.0011243500000000, -0.0004415700000000 ] - [ 0.0000908500000000, 0.0003586500000000, 0.0000784900000000 ] - [ 0.0004662400000000, 0.0029073100000000, 0.0004844700000000 ] - [ -0.0006888600000000, 0.0010889600000000, 0.0000674900000000 ] - [ 0.0010155000000000, 0.0006461700000000, -0.0000907200000000 ] - [ 0.0001348800000000, 0.0005347300000000, -0.0001064800000000 ] - [ 0.0015745000000000, 0.0004728900000000, 0.0004928400000000 ] - [ 0.0000227600000000, -0.0003735800000000, -0.0000453200000000 ] - [ -0.0019076200000000, -0.0004069300000000, 0.0024921300000000 ] - [ 0.0001599800000000, 0.0000625300000000, -0.0002189700000000 ] - [ 0.0007816700000000, -0.0009331200000000, 0.0002566200000000 ] - [ -0.0002998300000000, -0.0006443500000000, -0.0001392900000000 ] - [ -0.0702605500000000, -0.1483654100000000, 0.0478972400000000 ] - [ 0.0005884500000000, -0.0003211700000000, -0.0001793000000000 ] - [ 0.0012436800000000, 0.0002846600000000, -0.0013771900000000 ] - [ -0.0004530800000000, 0.0011222000000000, 0.0001448000000000 ] - [ 0.0003857600000000, 0.0002403900000000, -0.0000227300000000 ] - [ -0.0004974900000000, -0.0000275600000000, 0.0004233500000000 ] - [ -0.0005476300000000, 0.0005586700000000, 0.0004566900000000 ] - [ -0.0001615100000000, 0.0007587100000000, 0.0004111800000000 ] - [ -0.0002962600000000, 0.0000856900000000, -0.0002386000000000 ] - [ 0.0005907300000000, 0.0002355300000000, 0.0000025500000000 ] - [ -0.0002310900000000, -0.0011134300000000, 0.0002537200000000 ] - [ -0.0002184600000000, -0.0009223600000000, 0.0003783800000000 ] - [ 0.0736888800000000, 0.1499943400000000, -0.0492315100000000 ] - [ -0.0001880000000000, 0.0001956500000000, 0.0001699000000000 ] - [ -0.0001841500000000, -0.0001631400000000, -0.0002180200000000 ] - [ 0.0006011300000000, 0.0004164800000000, -0.0008746000000000 ] - [ 0.0000791500000000, -0.0003888200000000, -0.0000760300000000 ] - [ 0.0002456100000000, -0.0001069500000000, -0.0002537400000000 ] - [ -0.0010722700000000, 0.0036846000000000, -0.0011560600000000 ] - [ -0.0000431900000000, 0.0003385500000000, 0.0000169900000000 ] - [ -0.0000811300000000, 0.0006060000000000, -0.0000085600000000 ] - [ 0.0001072000000000, 0.0004066100000000, 0.0000172800000000 ] - [ -0.0002171900000000, -0.0006413900000000, 0.0005772500000000 ] - [ 0.0000185400000000, -0.0006318700000000, 0.0001770400000000 ] - [ -0.0006423300000000, -0.0018022500000000, 0.0003306600000000 ] - [ -0.0001381200000000, -0.0004047500000000, 0.0000975400000000 ] - [ 0.0001318600000000, -0.0017843300000000, -0.0007311700000000 ] - [ 0.0000836300000000, -0.0010405200000000, -0.0003207000000000 ] - [ 0.0014314000000000, -0.0005706300000000, 0.0000095800000000 ] - [ -0.0003231700000000, 0.0003003000000000, 0.0001768300000000 ] - [ -0.0005332500000000, -0.0003618500000000, -0.0000808800000000 ] - [ 0.0000095000000000, -0.0002999200000000, -0.0000479500000000 ] - [ 0.0000112100000000, -0.0003604900000000, -0.0001078700000000 ] - [ 0.0002956900000000, -0.0005615500000000, 0.0000334900000000 ] - [ -0.0064292200000000, 0.0006130200000000, 0.0036336800000000 ] - [ -0.0001619200000000, 0.0009155200000000, 0.0003436700000000 ] - [ 0.0004198900000000, 0.0005038500000000, 0.0004388600000000 ] - [ 0.0002364300000000, 0.0004257000000000, -0.0000961900000000 ] - [ -0.0004726300000000, -0.0003751600000000, 0.0006566700000000 ] - [ 0.0009562300000000, -0.0028552700000000, -0.0020408800000000 ] - [ -0.0005151800000000, -0.0004536100000000, 0.0001699300000000 ] - [ -0.0002469700000000, -0.0001955200000000, 0.0001758900000000 ] - [ -0.0002889900000000, 0.0010026800000000, -0.0009064800000000 ] - [ 0.0000473400000000, 0.0010545900000000, -0.0002428900000000 ] - [ 0.0008660400000000, 0.0018124600000000, -0.0001245500000000 ] - [ -0.0000903100000000, 0.0000081600000000, 0.0001216200000000 ] - [ -0.0004941000000000, 0.0000774100000000, -0.0001782100000000 ] - [ 0.0000865400000000, 0.0001491100000000, 0.0000413400000000 ] - [ 0.0007772200000000, -0.0010534000000000, -0.0004392700000000 ] - [ 0.0003525700000000, -0.0006303300000000, 0.0000320000000000 ] - [ -0.0003879300000000, 0.0002228600000000, 0.0000987700000000 ] - [ -0.0000311500000000, 0.0002235400000000, -0.0000154200000000 ] - [ -0.0007684600000000, -0.0006068200000000, -0.0000709400000000 ] - [ 0.0000154600000000, -0.0002000800000000, 0.0002115200000000 ] - [ -0.0001837100000000, -0.0008492400000000, -0.0002740400000000 ] - [ 0.0002486200000000, -0.0006002800000000, -0.0004516400000000 ] - [ -0.0001589000000000, 0.0004726200000000, 0.0000396600000000 ] - [ -0.0001582900000000, 0.0003805900000000, 0.0000237100000000 ] - [ -0.0014471100000000, -0.0001714300000000, -0.0010065800000000 ] - [ -0.0000374100000000, -0.0001315400000000, -0.0000100200000000 ] - [ 0.0019654700000000, -0.0028820400000000, 0.0015793200000000 ] - [ 0.0000730300000000, -0.0002800100000000, -0.0000643800000000 ]- atom: 31 displacement: [ -0.0055375426883031, 0.0000000000000000, 0.0083268013651835 ] forces: - [ 0.0001026200000000, 0.0006392800000000, 0.0006907900000000 ] - [ 0.0000554800000000, -0.0000771600000000, -0.0003094200000000 ] - [ 0.0004500300000000, 0.0000386600000000, -0.0000495800000000 ] - [ -0.0006379900000000, 0.0004831300000000, -0.0006569000000000 ] - [ -0.0000405000000000, -0.0003753800000000, 0.0006745200000000 ] - [ -0.0001257600000000, -0.0001635200000000, -0.0004961400000000 ] - [ -0.0005116500000000, 0.0003541400000000, -0.0002483100000000 ] - [ 0.0002006700000000, 0.0001857200000000, -0.0000352100000000 ] - [ -0.0003073600000000, 0.0019630200000000, 0.0009754400000000 ] - [ -0.0001905400000000, -0.0001804500000000, -0.0003782700000000 ] - [ 0.0010274900000000, 0.0002466700000000, 0.0001383500000000 ] - [ -0.0001230600000000, 0.0003917600000000, -0.0004731400000000 ] - [ -0.0004316900000000, -0.0001329700000000, -0.0000203000000000 ] - [ 0.0003572100000000, 0.0000489100000000, 0.0000759100000000 ] - [ -0.0016607400000000, 0.0012223400000000, 0.0028920900000000 ] - [ 0.0004525200000000, 0.0005799300000000, -0.0004222800000000 ] - [ 0.0010657300000000, -0.0002024600000000, 0.0005648000000000 ] - [ -0.0004988200000000, -0.0003366200000000, -0.0003626900000000 ] - [ -0.0619507700000000, -0.0792037300000000, 0.0491205000000000 ] - [ 0.0006991500000000, 0.0000287800000000, -0.0004420200000000 ] - [ 0.0012084400000000, 0.0000423500000000, -0.0008665200000000 ] - [ 0.0010390400000000, -0.0011461000000000, -0.0004491400000000 ] - [ 0.0003053300000000, -0.0001276000000000, 0.0001779000000000 ] - [ -0.0009579700000000, -0.0002523600000000, 0.0001522200000000 ] - [ -0.0003800100000000, 0.0005341200000000, 0.0002409800000000 ] - [ -0.0001006100000000, 0.0007576600000000, 0.0005272500000000 ] - [ 0.0003432700000000, 0.0005012500000000, 0.0000129800000000 ] - [ 0.0003325000000000, 0.0001631100000000, -0.0002654500000000 ] - [ -0.0000641600000000, -0.0009013700000000, 0.0004768100000000 ] - [ -0.0002116500000000, -0.0009686800000000, 0.0003098300000000 ] - [ 0.0610728000000000, 0.0809703600000000, -0.0455093500000000 ] - [ -0.0003275900000000, -0.0000044300000000, 0.0003286000000000 ] - [ 0.0000211800000000, -0.0002941800000000, -0.0004131900000000 ] - [ -0.0000310500000000, 0.0010510100000000, -0.0000138500000000 ] - [ 0.0001973000000000, -0.0001327100000000, -0.0001288800000000 ] - [ 0.0003067500000000, 0.0001056000000000, -0.0002569500000000 ] - [ -0.0025986600000000, 0.0001314400000000, -0.0008165100000000 ] - [ 0.0000555700000000, 0.0003186700000000, 0.0001056300000000 ] - [ -0.0004050500000000, 0.0002748700000000, -0.0001143800000000 ] - [ 0.0002160400000000, 0.0001937900000000, 0.0002974600000000 ] - [ -0.0003607000000000, -0.0001059600000000, 0.0004976800000000 ] - [ -0.0005859700000000, 0.0003525100000000, 0.0003439600000000 ] - [ -0.0003111000000000, -0.0012506000000000, -0.0000949900000000 ] - [ -0.0002056200000000, -0.0003515200000000, 0.0001878300000000 ] - [ 0.0008353800000000, -0.0000141200000000, -0.0008718400000000 ] - [ -0.0000834600000000, -0.0012314900000000, -0.0001747600000000 ] - [ -0.0010740200000000, 0.0009244600000000, -0.0000492000000000 ] - [ -0.0003586200000000, 0.0002657200000000, 0.0002423800000000 ] - [ -0.0004151100000000, -0.0002663900000000, -0.0000915100000000 ] - [ 0.0002660700000000, -0.0002161500000000, 0.0000763500000000 ] - [ -0.0001910700000000, -0.0002465300000000, -0.0002328600000000 ] - [ 0.0004655000000000, -0.0007315100000000, 0.0002437000000000 ] - [ 0.0013789200000000, -0.0066677100000000, -0.0070494000000000 ] - [ -0.0002914600000000, 0.0007808500000000, 0.0005357500000000 ] - [ 0.0001728400000000, 0.0003178300000000, 0.0002039100000000 ] - [ 0.0001316800000000, 0.0005677900000000, -0.0000050200000000 ] - [ -0.0004468600000000, -0.0006018500000000, 0.0006037100000000 ] - [ -0.0003666700000000, 0.0017827800000000, 0.0012498900000000 ] - [ -0.0004283800000000, -0.0001855600000000, 0.0001103600000000 ] - [ -0.0002137000000000, -0.0000418300000000, 0.0002625500000000 ] - [ -0.0001073300000000, 0.0010358800000000, -0.0007530100000000 ] - [ 0.0001148000000000, 0.0009736200000000, -0.0002807200000000 ] - [ -0.0000201000000000, 0.0003342200000000, 0.0004545700000000 ] - [ -0.0003972200000000, -0.0003881000000000, 0.0004666100000000 ] - [ -0.0004010200000000, 0.0002148900000000, -0.0001899700000000 ] - [ 0.0002846400000000, 0.0001879200000000, 0.0001513500000000 ] - [ 0.0007152700000000, -0.0005524200000000, -0.0005858600000000 ] - [ 0.0000498200000000, 0.0000716500000000, 0.0001252700000000 ] - [ -0.0001420800000000, -0.0002363800000000, -0.0001275900000000 ] - [ 0.0000861600000000, 0.0000568300000000, 0.0000263100000000 ] - [ -0.0008034200000000, -0.0004535700000000, -0.0000046000000000 ] - [ 0.0000754600000000, -0.0002546400000000, 0.0002679700000000 ] - [ -0.0001030800000000, -0.0008118700000000, -0.0004322100000000 ] - [ 0.0003835300000000, -0.0005330300000000, -0.0002574000000000 ] - [ -0.0002856700000000, 0.0006127300000000, -0.0001404900000000 ] - [ 0.0000162200000000, 0.0002706100000000, 0.0001685200000000 ] - [ 0.0013166000000000, -0.0002937800000000, 0.0005942400000000 ] - [ -0.0001824100000000, -0.0002052300000000, -0.0000139000000000 ] - [ 0.0034625100000000, 0.0004795600000000, -0.0004921900000000 ] - [ 0.0000662100000000, -0.0003164600000000, 0.0000010800000000 ]- atom: 31 displacement: [ 0.0055375426883031, 0.0000000000000000, -0.0083268013651835 ] forces: - [ -0.0001006600000000, -0.0008798400000000, -0.0006926800000000 ] - [ -0.0000542900000000, -0.0001659600000000, 0.0003097300000000 ] - [ -0.0004535900000000, 0.0002048200000000, 0.0000537200000000 ] - [ 0.0006340700000000, -0.0002331300000000, 0.0006169100000000 ] - [ 0.0000863300000000, 0.0001256300000000, -0.0006770900000000 ] - [ 0.0001275200000000, -0.0000781500000000, 0.0004967900000000 ] - [ 0.0005114300000000, -0.0001150700000000, 0.0002523200000000 ] - [ -0.0002035300000000, 0.0000557600000000, 0.0000368800000000 ] - [ -0.0004068900000000, -0.0018997100000000, -0.0008911100000000 ] - [ -0.0005252500000000, 0.0002521900000000, 0.0004700700000000 ] - [ -0.0003133200000000, -0.0001744700000000, -0.0002293800000000 ] - [ 0.0008430400000000, -0.0003216700000000, 0.0003848400000000 ] - [ 0.0011523600000000, 0.0000608200000000, -0.0000655300000000 ] - [ 0.0003571300000000, -0.0001207700000000, -0.0001685300000000 ] - [ 0.0009278800000000, -0.0012051100000000, -0.0027038800000000 ] - [ -0.0011758800000000, -0.0006556600000000, 0.0005143700000000 ] - [ -0.0017963700000000, 0.0002708800000000, -0.0004805300000000 ] - [ -0.0002166600000000, 0.0004127500000000, 0.0004566300000000 ] - [ 0.0616253300000000, 0.0769411100000000, -0.0489324600000000 ] - [ 0.0000147700000000, 0.0000436800000000, 0.0003546000000000 ] - [ -0.0004904800000000, -0.0001166300000000, 0.0007726700000000 ] - [ -0.0003341800000000, 0.0010761600000000, 0.0003579500000000 ] - [ -0.0010230500000000, 0.0000531100000000, -0.0000865000000000 ] - [ 0.0002461500000000, 0.0001796400000000, -0.0000628500000000 ] - [ 0.0000233700000000, 0.0011813100000000, 0.0005185600000000 ] - [ -0.0002586300000000, 0.0009558400000000, 0.0002321300000000 ] - [ -0.0000499300000000, 0.0002016300000000, -0.0001908100000000 ] - [ -0.0000378800000000, 0.0005398100000000, 0.0000915000000000 ] - [ -0.0002938600000000, -0.0008135000000000, 0.0002818400000000 ] - [ -0.0001462300000000, -0.0007451400000000, 0.0004506900000000 ] - [ -0.0604326800000000, -0.0784342100000000, 0.0454863800000000 ] - [ -0.0000884900000000, 0.0000508900000000, -0.0000860700000000 ] - [ 0.0003394000000000, 0.0020167200000000, -0.0003453900000000 ] - [ 0.0003894800000000, 0.0006621800000000, -0.0007468000000000 ] - [ 0.0002202800000000, 0.0000878800000000, -0.0001148800000000 ] - [ 0.0001099900000000, -0.0001515600000000, 0.0000145300000000 ] - [ 0.0025843500000000, 0.0003470800000000, 0.0008082000000000 ] - [ -0.0000557700000000, 0.0001684100000000, -0.0001060700000000 ] - [ 0.0008254700000000, -0.0002310000000000, -0.0001290600000000 ] - [ 0.0002019000000000, -0.0001493600000000, -0.0005438900000000 ] - [ -0.0000565600000000, 0.0000601800000000, -0.0002533800000000 ] - [ 0.0001751000000000, -0.0004058400000000, -0.0001025500000000 ] - [ 0.0000155600000000, 0.0005515600000000, 0.0002747400000000 ] - [ -0.0000894000000000, -0.0003523400000000, -0.0000119300000000 ] - [ -0.0004766200000000, -0.0016986600000000, 0.0001127400000000 ] - [ 0.0004431500000000, -0.0004802900000000, -0.0005847800000000 ] - [ 0.0007646400000000, -0.0002116300000000, 0.0002225800000000 ] - [ 0.0000667300000000, 0.0004380100000000, -0.0000652800000000 ] - [ 0.0004158800000000, -0.0002209600000000, 0.0000917600000000 ] - [ -0.0002682300000000, -0.0002716500000000, -0.0000768400000000 ] - [ 0.0004877600000000, -0.0004584900000000, 0.0000570500000000 ] - [ -0.0001736500000000, 0.0000307800000000, -0.0004228700000000 ] - [ -0.0017820700000000, 0.0081412700000000, 0.0077444600000000 ] - [ -0.0000652200000000, 0.0009340800000000, 0.0002225300000000 ] - [ 0.0001218600000000, 0.0003859400000000, -0.0003813600000000 ] - [ 0.0001660300000000, 0.0001370000000000, -0.0001693400000000 ] - [ 0.0000903200000000, -0.0011141600000000, 0.0001546100000000 ] - [ 0.0000067500000000, -0.0035267900000000, -0.0004971400000000 ] - [ 0.0000114600000000, 0.0002319600000000, 0.0001340100000000 ] - [ -0.0002033600000000, 0.0000883400000000, -0.0000194300000000 ] - [ 0.0004637300000000, 0.0006813500000000, -0.0000049700000000 ] - [ 0.0002440300000000, 0.0007391300000000, -0.0004797500000000 ] - [ 0.0004313000000000, -0.0003960300000000, -0.0006977500000000 ] - [ 0.0008188200000000, 0.0003447900000000, -0.0007129400000000 ] - [ 0.0004025200000000, 0.0002736700000000, 0.0001911100000000 ] - [ -0.0002855800000000, 0.0003001700000000, -0.0001515300000000 ] - [ -0.0003000700000000, 0.0006018700000000, 0.0003455300000000 ] - [ 0.0003675800000000, -0.0000231900000000, -0.0003693900000000 ] - [ -0.0002746200000000, 0.0001891800000000, 0.0003706400000000 ] - [ -0.0005045400000000, -0.0001050800000000, 0.0002199600000000 ] - [ 0.0005214100000000, -0.0002449900000000, 0.0001860100000000 ] - [ -0.0003709900000000, -0.0004490500000000, -0.0000927400000000 ] - [ 0.0004624800000000, -0.0009020000000000, -0.0003270900000000 ] - [ -0.0000265500000000, -0.0011832700000000, -0.0005014300000000 ] - [ -0.0000083200000000, 0.0000905200000000, 0.0003183500000000 ] - [ -0.0003120000000000, 0.0004340200000000, 0.0000087700000000 ] - [ -0.0013026700000000, -0.0001976700000000, -0.0005872600000000 ] - [ 0.0001851100000000, -0.0002825100000000, 0.0000151300000000 ] - [ -0.0031527800000000, -0.0011392200000000, 0.0003102600000000 ] - [ 0.0002283600000000, -0.0003873700000000, -0.0001782900000000 ]- atom: 37 displacement: [ 0.0099997308512654, 0.0000000000000000, -0.0000733682646055 ] forces: - [ 0.0006419600000000, -0.0001163000000000, 0.0005392900000000 ] - [ -0.0000776800000000, -0.0001165000000000, -0.0000819200000000 ] - [ 0.0002412600000000, 0.0003612900000000, 0.0006714800000000 ] - [ 0.0002557000000000, -0.0001228500000000, 0.0006599900000000 ] - [ -0.0027632200000000, -0.0001275900000000, 0.0010367500000000 ] - [ 0.0001125200000000, -0.0001187400000000, -0.0007082700000000 ] - [ -0.0003585500000000, 0.0012323900000000, -0.0009287900000000 ] - [ -0.0003619600000000, -0.0009793700000000, -0.0009150700000000 ] - [ -0.0011474800000000, 0.0002409600000000, 0.0003106600000000 ] - [ -0.0001026800000000, -0.0001303700000000, -0.0002674900000000 ] - [ -0.0004384200000000, -0.0001622300000000, 0.0002173400000000 ] - [ 0.0006148400000000, 0.0002087600000000, -0.0003619900000000 ] - [ -0.0005014000000000, -0.0002474700000000, -0.0002086000000000 ] - [ 0.0003368000000000, 0.0014824800000000, -0.0003211000000000 ] - [ -0.0003445000000000, -0.0015405500000000, -0.0002245800000000 ] - [ -0.0012188800000000, 0.0001709600000000, -0.0001153600000000 ] - [ 0.0913814600000000, 0.0339524200000000, 0.0265203700000000 ] - [ -0.0009145000000000, -0.0001187800000000, -0.0003137800000000 ] - [ 0.0966878500000000, -0.0361854900000000, 0.0282102800000000 ] - [ -0.0001974500000000, 0.0001870500000000, -0.0004001800000000 ] - [ 0.0014218400000000, 0.0000084200000000, -0.0002546200000000 ] - [ -0.0008463300000000, 0.0011808300000000, 0.0004554900000000 ] - [ -0.0015812100000000, -0.0012538100000000, 0.0005365800000000 ] - [ 0.0007077700000000, -0.0000889500000000, -0.0001671800000000 ] - [ 0.0001629000000000, 0.0010395700000000, 0.0002166100000000 ] - [ -0.0003484500000000, 0.0006820900000000, 0.0005883100000000 ] - [ 0.0004478800000000, 0.0004596300000000, -0.0000175800000000 ] - [ -0.0003157900000000, 0.0001311700000000, -0.0001654700000000 ] - [ -0.0000759900000000, -0.0009631900000000, 0.0004820800000000 ] - [ 0.0000216900000000, -0.0011756700000000, 0.0002426400000000 ] - [ 0.0049547300000000, 0.0011313700000000, 0.0004105300000000 ] - [ -0.0002098700000000, 0.0000686600000000, 0.0001873100000000 ] - [ 0.0005213100000000, 0.0006824500000000, -0.0005432300000000 ] - [ 0.0000124600000000, 0.0010343600000000, -0.0001731400000000 ] - [ 0.0006844700000000, 0.0005049900000000, -0.0003067400000000 ] - [ -0.0000384500000000, -0.0000308600000000, 0.0000307500000000 ] - [ -0.1866848600000000, 0.0027503500000000, -0.0599218400000000 ] - [ 0.0003549900000000, 0.0002407400000000, 0.0001140700000000 ] - [ 0.0052377400000000, -0.0010496800000000, 0.0001589900000000 ] - [ 0.0002087500000000, -0.0000193700000000, -0.0000576800000000 ] - [ -0.0004600900000000, -0.0000167300000000, 0.0002771200000000 ] - [ 0.0002623600000000, -0.0005518200000000, -0.0000598500000000 ] - [ -0.0000862800000000, -0.0001566800000000, 0.0000084700000000 ] - [ -0.0001967200000000, -0.0004110200000000, 0.0000947800000000 ] - [ 0.0003742300000000, -0.0005545400000000, -0.0005137100000000 ] - [ 0.0002839700000000, -0.0007589400000000, -0.0002770500000000 ] - [ -0.0006127700000000, 0.0005650500000000, 0.0000061800000000 ] - [ 0.0001582400000000, 0.0002400200000000, 0.0001616200000000 ] - [ -0.0002197000000000, -0.0004086900000000, -0.0000768000000000 ] - [ -0.0002276100000000, -0.0000753600000000, -0.0000794700000000 ] - [ 0.0002079800000000, -0.0005482400000000, -0.0001690800000000 ] - [ 0.0000921900000000, -0.0002919400000000, -0.0000827300000000 ] - [ -0.0041730500000000, -0.0006643900000000, 0.0000118000000000 ] - [ -0.0000570500000000, 0.0008990900000000, 0.0003987600000000 ] - [ -0.0001872400000000, 0.0002263100000000, 0.0001654900000000 ] - [ 0.0012560300000000, 0.0006718100000000, 0.0000295300000000 ] - [ -0.0004525900000000, -0.0005785000000000, 0.0004557200000000 ] - [ 0.0008725700000000, -0.0021357000000000, -0.0013065600000000 ] - [ -0.0000250300000000, 0.0005150700000000, -0.0002335100000000 ] - [ -0.0002971100000000, -0.0000629400000000, 0.0004086300000000 ] - [ -0.0036706300000000, 0.0024386500000000, -0.0007013600000000 ] - [ 0.0003022400000000, 0.0008218300000000, -0.0003589100000000 ] - [ 0.0000467100000000, 0.0014142000000000, 0.0013318200000000 ] - [ 0.0004634100000000, 0.0000146900000000, -0.0001765100000000 ] - [ 0.0004013500000000, 0.0002393600000000, 0.0000756400000000 ] - [ 0.0000091400000000, 0.0002400300000000, 0.0000887700000000 ] - [ 0.0003937800000000, -0.0004724400000000, -0.0004822600000000 ] - [ 0.0001248300000000, 0.0001077300000000, 0.0001587600000000 ] - [ 0.0000450800000000, -0.0000593300000000, 0.0000733700000000 ] - [ -0.0003586400000000, -0.0014766300000000, 0.0015946800000000 ] - [ -0.0021472700000000, 0.0028882200000000, 0.0022983200000000 ] - [ 0.0001655800000000, -0.0001823100000000, 0.0004896900000000 ] - [ 0.0012433200000000, 0.0004249800000000, -0.0020639400000000 ] - [ -0.0000944100000000, -0.0011402000000000, -0.0003011300000000 ] - [ 0.0009800500000000, 0.0000220800000000, 0.0002151900000000 ] - [ -0.0004738900000000, 0.0004758600000000, 0.0003443600000000 ] - [ 0.0003436600000000, -0.0000024100000000, 0.0002099800000000 ] - [ 0.0003503700000000, -0.0004756700000000, 0.0002113000000000 ] - [ -0.0015711400000000, -0.0038656400000000, 0.0023310100000000 ] - [ 0.0004528900000000, -0.0005180500000000, 0.0003069700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0004711000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001930000000000, 0.0000000000000000 ] - [ 0.0005037300000000, 0.0000576100000000, -0.0004557900000000 ] - [ -0.0005037300000000, 0.0000576100000000, 0.0004557900000000 ] - [ 0.0000000000000000, 0.0003124100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000152000000000, 0.0000000000000000 ] - [ -0.0000188700000000, -0.0002763100000000, 0.0002448600000000 ] - [ 0.0000188700000000, -0.0002763100000000, -0.0002448600000000 ] - [ -0.0005337000000000, -0.0001725100000000, -0.0000085600000000 ] - [ -0.0003198000000000, -0.0001570500000000, -0.0000287500000000 ] - [ 0.0005337000000000, -0.0001725100000000, 0.0000085600000000 ] - [ 0.0003198000000000, -0.0001570500000000, 0.0000287500000000 ] - [ 0.0002738800000000, 0.0000066700000000, -0.0000128100000000 ] - [ 0.0014388000000000, -0.0001769400000000, 0.0003113900000000 ] - [ -0.0014388000000000, -0.0001769400000000, -0.0003113900000000 ] - [ -0.0002738800000000, 0.0000066700000000, 0.0000128100000000 ] - [ 0.0413383000000000, 0.0608611100000000, 0.0195795500000000 ] - [ -0.0003438500000000, 0.0002241900000000, 0.0001634300000000 ] - [ -0.0413383000000000, 0.0608611100000000, -0.0195795500000000 ] - [ 0.0003438500000000, 0.0002241900000000, -0.0001634300000000 ] - [ 0.0003601200000000, 0.0000460100000000, -0.0000205200000000 ] - [ 0.0000989400000000, -0.0003977500000000, -0.0002830600000000 ] - [ -0.0000989400000000, -0.0003977500000000, 0.0002830600000000 ] - [ -0.0003601200000000, 0.0000460100000000, 0.0000205200000000 ] - [ -0.0001811400000000, 0.0008366400000000, 0.0003444600000000 ] - [ -0.0001392900000000, 0.0009401700000000, 0.0003057000000000 ] - [ 0.0001263100000000, 0.0004019300000000, -0.0000733500000000 ] - [ -0.0002458100000000, 0.0006366800000000, -0.0004752500000000 ] - [ -0.0001524000000000, -0.0008272700000000, 0.0003760400000000 ] - [ -0.0003275100000000, -0.0006553100000000, 0.0004272300000000 ] - [ 0.0028529500000000, -0.0033836300000000, 0.0020286300000000 ] - [ -0.0002537700000000, -0.0000722000000000, 0.0001828400000000 ] - [ 0.0001811400000000, 0.0008366400000000, -0.0003444600000000 ] - [ 0.0001392900000000, 0.0009401700000000, -0.0003057000000000 ] - [ 0.0002332000000000, 0.0000966700000000, -0.0001336400000000 ] - [ 0.0001762100000000, 0.0000350000000000, -0.0001098300000000 ] - [ 0.0000000000000000, -0.0972778600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002105500000000, 0.0000000000000000 ] - [ -0.0028529500000000, -0.0033836300000000, -0.0020286300000000 ] - [ 0.0002537700000000, -0.0000722000000000, -0.0001828400000000 ] - [ -0.0001762100000000, 0.0000350000000000, 0.0001098300000000 ] - [ -0.0002332000000000, 0.0000966700000000, 0.0001336400000000 ] - [ 0.0000358500000000, -0.0002502900000000, 0.0001301200000000 ] - [ -0.0001344200000000, -0.0003029200000000, 0.0001265500000000 ] - [ 0.0003275100000000, -0.0006553100000000, -0.0004272300000000 ] - [ 0.0001524000000000, -0.0008272700000000, -0.0003760400000000 ] - [ 0.0002458100000000, 0.0006366800000000, 0.0004752500000000 ] - [ -0.0001263100000000, 0.0004019300000000, 0.0000733500000000 ] - [ -0.0001672700000000, -0.0001898800000000, -0.0000681300000000 ] - [ 0.0001672700000000, -0.0001898800000000, 0.0000681300000000 ] - [ -0.0000358500000000, -0.0002502900000000, -0.0001301200000000 ] - [ 0.0001344200000000, -0.0003029200000000, -0.0001265500000000 ] - [ -0.0033167600000000, 0.0020497700000000, -0.0006944100000000 ] - [ -0.0002067900000000, 0.0008023400000000, 0.0004352300000000 ] - [ 0.0001758300000000, 0.0003173200000000, -0.0001263600000000 ] - [ 0.0004438600000000, 0.0005192600000000, 0.0000853200000000 ] - [ -0.0001924200000000, -0.0009520600000000, 0.0003882700000000 ] - [ -0.0003096600000000, -0.0008236600000000, 0.0008241500000000 ] - [ -0.0001969000000000, 0.0001917300000000, 0.0000945600000000 ] - [ -0.0001646100000000, 0.0001187000000000, 0.0000840100000000 ] - [ 0.0033167600000000, 0.0020497700000000, 0.0006944100000000 ] - [ 0.0002067900000000, 0.0008023400000000, -0.0004352300000000 ] - [ 0.0005967800000000, -0.0001026300000000, 0.0000769200000000 ] - [ 0.0002527500000000, -0.0001354400000000, -0.0000454900000000 ] - [ 0.0000000000000000, 0.0003096400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002637200000000, 0.0000000000000000 ] - [ 0.0001969000000000, 0.0001917300000000, -0.0000945600000000 ] - [ 0.0001646100000000, 0.0001187000000000, -0.0000840100000000 ] - [ -0.0002527500000000, -0.0001354400000000, 0.0000454900000000 ] - [ -0.0005967800000000, -0.0001026300000000, -0.0000769200000000 ] - [ 0.0013850600000000, -0.0101027600000000, 0.0010721800000000 ] - [ -0.0001796500000000, -0.0003876600000000, 0.0000049900000000 ] - [ 0.0003096600000000, -0.0008236600000000, -0.0008241500000000 ] - [ 0.0001924200000000, -0.0009520600000000, -0.0003882700000000 ] - [ -0.0004438600000000, 0.0005192600000000, -0.0000853200000000 ] - [ -0.0001758300000000, 0.0003173200000000, 0.0001263600000000 ] - [ 0.0002393400000000, -0.0003451100000000, 0.0000629500000000 ] - [ -0.0002393400000000, -0.0003451100000000, -0.0000629500000000 ] - [ -0.0013850600000000, -0.0101027600000000, -0.0010721800000000 ] - [ 0.0001796500000000, -0.0003876600000000, -0.0000049900000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0002216500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000490000000000, 0.0000000000000000 ] - [ -0.0004978300000000, 0.0001854200000000, 0.0004487500000000 ] - [ 0.0004978300000000, 0.0001854200000000, -0.0004487500000000 ] - [ 0.0000000000000000, -0.0005495800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002236200000000, 0.0000000000000000 ] - [ 0.0000187400000000, 0.0005153800000000, -0.0002438800000000 ] - [ -0.0000187400000000, 0.0005153800000000, 0.0002438800000000 ] - [ -0.0001846600000000, 0.0002425500000000, 0.0000979400000000 ] - [ -0.0003955000000000, 0.0002270400000000, 0.0001181200000000 ] - [ 0.0001846600000000, 0.0002425500000000, -0.0000979400000000 ] - [ 0.0003955000000000, 0.0002270400000000, -0.0001181200000000 ] - [ 0.0004403400000000, -0.0000787400000000, -0.0000773000000000 ] - [ -0.0007068300000000, 0.0001035600000000, -0.0003921500000000 ] - [ 0.0007068300000000, 0.0001035600000000, 0.0003921500000000 ] - [ -0.0004403400000000, -0.0000787400000000, 0.0000773000000000 ] - [ -0.0432315000000000, -0.0612154200000000, -0.0199772800000000 ] - [ -0.0003720900000000, -0.0001478000000000, -0.0000723500000000 ] - [ 0.0432315000000000, -0.0612154200000000, 0.0199772800000000 ] - [ 0.0003720900000000, -0.0001478000000000, 0.0000723500000000 ] - [ 0.0003566100000000, -0.0001186300000000, -0.0000679900000000 ] - [ 0.0006173500000000, 0.0003190000000000, 0.0001909800000000 ] - [ -0.0006173500000000, 0.0003190000000000, -0.0001909800000000 ] - [ -0.0003566100000000, -0.0001186300000000, 0.0000679900000000 ] - [ -0.0001767000000000, 0.0008793900000000, 0.0004139100000000 ] - [ -0.0002185500000000, 0.0007762500000000, 0.0004526400000000 ] - [ 0.0001674700000000, 0.0003028000000000, -0.0001036600000000 ] - [ 0.0005339300000000, 0.0000742600000000, 0.0002910900000000 ] - [ -0.0002055700000000, -0.0008862000000000, 0.0003831800000000 ] - [ -0.0000327300000000, -0.0010560900000000, 0.0003325200000000 ] - [ -0.0032850300000000, 0.0034146700000000, -0.0017961500000000 ] - [ -0.0001643500000000, 0.0001180700000000, 0.0000616700000000 ] - [ 0.0001767000000000, 0.0008793900000000, -0.0004139100000000 ] - [ 0.0002185500000000, 0.0007762500000000, -0.0004526400000000 ] - [ 0.0001853600000000, -0.0001393500000000, -0.0001107900000000 ] - [ 0.0002414100000000, -0.0000796900000000, -0.0001337100000000 ] - [ 0.0000000000000000, 0.0985611200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002762400000000, 0.0000000000000000 ] - [ 0.0032850300000000, 0.0034146700000000, 0.0017961500000000 ] - [ 0.0001643500000000, 0.0001180700000000, -0.0000616700000000 ] - [ -0.0002414100000000, -0.0000796900000000, 0.0001337100000000 ] - [ -0.0001853600000000, -0.0001393500000000, 0.0001107900000000 ] - [ -0.0003275600000000, -0.0004505100000000, 0.0000471700000000 ] - [ -0.0001595500000000, -0.0003990800000000, 0.0000507300000000 ] - [ 0.0000327300000000, -0.0010560900000000, -0.0003325200000000 ] - [ 0.0002055700000000, -0.0008862000000000, -0.0003831800000000 ] - [ -0.0005339300000000, 0.0000742600000000, -0.0002910900000000 ] - [ -0.0001674700000000, 0.0003028000000000, 0.0001036600000000 ] - [ 0.0001664000000000, -0.0002956500000000, 0.0000675400000000 ] - [ -0.0001664000000000, -0.0002956500000000, -0.0000675400000000 ] - [ 0.0003275600000000, -0.0004505100000000, -0.0000471700000000 ] - [ 0.0001595500000000, -0.0003990800000000, -0.0000507300000000 ] - [ 0.0030296200000000, -0.0003841100000000, 0.0015066100000000 ] - [ -0.0001522700000000, 0.0009120300000000, 0.0003250100000000 ] - [ 0.0001181800000000, 0.0003864200000000, -0.0000514200000000 ] - [ -0.0001477300000000, 0.0001855900000000, -0.0002608200000000 ] - [ -0.0001656600000000, -0.0007636700000000, 0.0003701700000000 ] - [ -0.0000531100000000, -0.0008873800000000, -0.0000597200000000 ] - [ -0.0002203000000000, -0.0001421200000000, 0.0001492400000000 ] - [ -0.0002523800000000, -0.0000693200000000, 0.0001597800000000 ] - [ -0.0030296200000000, -0.0003841100000000, -0.0015066100000000 ] - [ 0.0001522700000000, 0.0009120300000000, -0.0003250100000000 ] - [ -0.0001744700000000, 0.0000493000000000, -0.0003205800000000 ] - [ 0.0001647900000000, 0.0000881700000000, -0.0001975100000000 ] - [ 0.0000000000000000, 0.0001791300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002240500000000, 0.0000000000000000 ] - [ 0.0002203000000000, -0.0001421200000000, -0.0001492400000000 ] - [ 0.0002523800000000, -0.0000693200000000, -0.0001597800000000 ] - [ -0.0001647900000000, 0.0000881700000000, 0.0001975100000000 ] - [ 0.0001744700000000, 0.0000493000000000, 0.0003205800000000 ] - [ -0.0018170300000000, 0.0094714500000000, -0.0009455200000000 ] - [ -0.0001145200000000, -0.0003154600000000, 0.0001714800000000 ] - [ 0.0000531100000000, -0.0008873800000000, 0.0000597200000000 ] - [ 0.0001656600000000, -0.0007636700000000, -0.0003701700000000 ] - [ 0.0001477300000000, 0.0001855900000000, 0.0002608200000000 ] - [ -0.0001181800000000, 0.0003864200000000, 0.0000514200000000 ] - [ -0.0002357400000000, -0.0001421200000000, -0.0000619700000000 ] - [ 0.0002357400000000, -0.0001421200000000, 0.0000619700000000 ] - [ 0.0018170300000000, 0.0094714500000000, 0.0009455200000000 ] - [ 0.0001145200000000, -0.0003154600000000, -0.0001714800000000 ]- atom: 37 displacement: [ -0.0055375426883031, 0.0000000000000000, 0.0083268013651835 ] forces: - [ -0.0001534600000000, -0.0001202800000000, -0.0000178500000000 ] - [ 0.0000414500000000, -0.0001204500000000, -0.0000519000000000 ] - [ 0.0002598800000000, -0.0001764900000000, -0.0004532100000000 ] - [ 0.0002574300000000, 0.0004130100000000, -0.0004530400000000 ] - [ 0.0007488900000000, -0.0001186400000000, -0.0001771400000000 ] - [ -0.0000836800000000, -0.0001199900000000, 0.0000164800000000 ] - [ 0.0000680700000000, -0.0001682100000000, 0.0002039600000000 ] - [ 0.0000681200000000, 0.0004053200000000, 0.0002025700000000 ] - [ -0.0001059700000000, 0.0000288600000000, 0.0000758700000000 ] - [ -0.0004732100000000, 0.0000127900000000, 0.0000300500000000 ] - [ 0.0006115400000000, 0.0000423900000000, -0.0000138300000000 ] - [ 0.0002436200000000, 0.0000586800000000, -0.0000596400000000 ] - [ 0.0005864900000000, -0.0000274500000000, -0.0000469000000000 ] - [ -0.0000503600000000, -0.0001058200000000, 0.0001408200000000 ] - [ -0.0007691300000000, 0.0000316200000000, 0.0002313100000000 ] - [ -0.0001304700000000, -0.0000449100000000, 0.0000421400000000 ] - [ -0.0299768100000000, -0.0061661000000000, 0.0069912600000000 ] - [ -0.0001596900000000, 0.0000332000000000, 0.0000452300000000 ] - [ -0.0294608800000000, 0.0065891100000000, 0.0069108400000000 ] - [ 0.0005569400000000, 0.0000409500000000, -0.0000460600000000 ] - [ 0.0000341500000000, 0.0000934600000000, -0.0000379700000000 ] - [ 0.0008254100000000, -0.0006049900000000, -0.0002217900000000 ] - [ 0.0001112100000000, 0.0005286800000000, -0.0001303400000000 ] - [ -0.0006825200000000, -0.0001635900000000, 0.0000526500000000 ] - [ -0.0002694700000000, 0.0008315800000000, 0.0003939800000000 ] - [ -0.0001403600000000, 0.0008586100000000, 0.0003789300000000 ] - [ 0.0000386000000000, 0.0003517400000000, -0.0000779000000000 ] - [ 0.0003693800000000, 0.0002856400000000, -0.0000433300000000 ] - [ -0.0002201900000000, -0.0007961700000000, 0.0003867500000000 ] - [ -0.0001388500000000, -0.0009185300000000, 0.0003424800000000 ] - [ -0.0030347600000000, 0.0003580700000000, -0.0008468500000000 ] - [ -0.0002230200000000, -0.0000154900000000, 0.0001816500000000 ] - [ 0.0000880500000000, 0.0008831300000000, -0.0003643900000000 ] - [ 0.0002177600000000, 0.0008556200000000, -0.0003803500000000 ] - [ 0.0000380300000000, -0.0002484100000000, -0.0000511200000000 ] - [ 0.0002939600000000, 0.0000216100000000, -0.0001660300000000 ] - [ 0.0534800000000000, 0.0000110300000000, 0.0016740200000000 ] - [ -0.0001001500000000, 0.0002429900000000, -0.0000049800000000 ] - [ -0.0026723300000000, -0.0003231600000000, -0.0011262900000000 ] - [ 0.0001949300000000, 0.0000602700000000, -0.0000629300000000 ] - [ -0.0001230600000000, -0.0000680300000000, 0.0000772400000000 ] - [ -0.0003799500000000, 0.0002034300000000, 0.0001930200000000 ] - [ -0.0002166300000000, -0.0004520000000000, 0.0000486800000000 ] - [ -0.0000937600000000, -0.0002855000000000, 0.0001418600000000 ] - [ 0.0002198700000000, -0.0007952500000000, -0.0004173700000000 ] - [ 0.0001374900000000, -0.0009188200000000, -0.0003720500000000 ] - [ 0.0000776500000000, 0.0004170800000000, 0.0001344200000000 ] - [ -0.0002525100000000, 0.0003505400000000, 0.0001001200000000 ] - [ 0.0000580100000000, -0.0002076100000000, 0.0000235700000000 ] - [ 0.0000598700000000, -0.0002790900000000, 0.0000244600000000 ] - [ 0.0000751500000000, -0.0002506100000000, -0.0001294600000000 ] - [ 0.0001982800000000, -0.0004168600000000, -0.0000360600000000 ] - [ 0.0024236100000000, 0.0006980100000000, 0.0006186800000000 ] - [ -0.0002411700000000, 0.0008184900000000, 0.0004073500000000 ] - [ 0.0002596600000000, 0.0003770800000000, -0.0001164900000000 ] - [ -0.0001693300000000, 0.0002663500000000, -0.0001383600000000 ] - [ -0.0001039500000000, -0.0010018000000000, 0.0004258300000000 ] - [ -0.0006992200000000, -0.0002819900000000, 0.0010312100000000 ] - [ -0.0002476000000000, -0.0001027700000000, 0.0001729500000000 ] - [ -0.0002036900000000, 0.0000364100000000, 0.0000870700000000 ] - [ 0.0027927000000000, 0.0010118500000000, -0.0001323700000000 ] - [ 0.0001172300000000, 0.0008949100000000, -0.0003525900000000 ] - [ 0.0007141500000000, 0.0000139100000000, -0.0000674200000000 ] - [ 0.0000864000000000, -0.0000352400000000, -0.0000955300000000 ] - [ -0.0001598600000000, 0.0002437300000000, -0.0000500500000000 ] - [ 0.0000692300000000, 0.0002432600000000, 0.0000112000000000 ] - [ 0.0001701000000000, 0.0001491600000000, -0.0000708400000000 ] - [ 0.0002137000000000, 0.0000097300000000, -0.0001565000000000 ] - [ -0.0003315300000000, -0.0000119000000000, 0.0001473000000000 ] - [ 0.0002905900000000, -0.0000592200000000, 0.0001751800000000 ] - [ 0.0026821100000000, -0.0010655700000000, -0.0074363900000000 ] - [ -0.0002157700000000, -0.0003940800000000, 0.0000047300000000 ] - [ -0.0003416500000000, -0.0014333900000000, 0.0002665200000000 ] - [ 0.0002538500000000, -0.0007152700000000, -0.0003335000000000 ] - [ -0.0004638100000000, 0.0004372400000000, 0.0000377000000000 ] - [ -0.0000335900000000, 0.0003250800000000, 0.0000613400000000 ] - [ -0.0000166200000000, -0.0003237000000000, -0.0000291600000000 ] - [ -0.0000170900000000, -0.0001640400000000, -0.0000289900000000 ] - [ 0.0030460100000000, 0.0002759100000000, -0.0075221700000000 ] - [ 0.0000765700000000, -0.0003091000000000, -0.0001722300000000 ]