# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ec2cd3a-36a6-404f-9b6b-1a7940cfba4d/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 B2O3 / Cmc2_1 (36) / materials id 717](https://mdr.nims.go.jp/datasets/e7e44c41-40ea-4895-92a0-d44c99b7c48a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.920457020000000, -2.314808480000000, 0.000000000000000 ] # a - [ 3.920457020000000, 2.314808480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.138294040000000 ] # c points: - symbol: B # 1 coordinates: [ 0.006397990000000, 0.324144590000000, 0.567614600000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.993602010000000, 0.675855410000000, 0.067614600000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.324144590000000, 0.006397990000000, 0.067614600000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.675855410000000, 0.993602010000000, 0.567614600000000 ] mass: 10.811000 - symbol: O # 5 coordinates: [ 0.756348780000000, 0.243651220000000, 0.500798320000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.243651220000000, 0.756348780000000, 0.000798320000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.919983760000000, 0.660146900000000, 0.418286240000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.080016240000000, 0.339853100000000, 0.918286240000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.660146900000000, 0.919983760000000, 0.918286240000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.339853100000000, 0.080016240000000, 0.418286240000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.127536151384718, -0.216000591115858, 0.000000000000000 ] # a* - [ 0.127536151384718, 0.216000591115858, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.241645467995793 ] # c*unit_cell: lattice: - [ 7.840914040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.629616960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.138294040000000 ] # c points: - symbol: B # 1 coordinates: [ 0.165271290000000, 0.158873300000000, 0.567614600000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.834728710000000, 0.841126700000000, 0.067614600000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.165271290000000, 0.841126700000000, 0.067614600000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.834728710000000, 0.158873300000000, 0.567614600000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.665271290000000, 0.658873300000000, 0.567614600000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 6 coordinates: [ 0.334728710000000, 0.341126700000000, 0.067614600000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 7 coordinates: [ 0.665271290000000, 0.341126700000000, 0.067614600000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 8 coordinates: [ 0.334728710000000, 0.658873300000000, 0.567614600000000 ] mass: 10.811000 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.743651220000000, 0.500798320000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.256348780000000, 0.000798320000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.790065330000000, 0.870081570000000, 0.418286240000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.209934670000000, 0.129918430000000, 0.918286240000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.790065330000000, 0.129918430000000, 0.918286240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.209934670000000, 0.870081570000000, 0.418286240000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.243651220000000, 0.500798320000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.756348780000000, 0.000798320000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.290065330000000, 0.370081570000000, 0.418286240000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 18 coordinates: [ 0.709934670000000, 0.629918430000000, 0.918286240000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 19 coordinates: [ 0.290065330000000, 0.629918430000000, 0.918286240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.709934670000000, 0.370081570000000, 0.418286240000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 7.840914040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.259233920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.276588080000000 ] # c points: - symbol: B # 1 coordinates: [ 0.165271290000000, 0.079436650000000, 0.283807300000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.165271290000000, 0.579436650000000, 0.283807300000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.165271290000000, 0.079436650000000, 0.783807300000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.165271290000000, 0.579436650000000, 0.783807300000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.834728710000000, 0.420563350000000, 0.033807300000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.834728710000000, 0.920563350000000, 0.033807300000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.834728710000000, 0.420563350000000, 0.533807300000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 8 coordinates: [ 0.834728710000000, 0.920563350000000, 0.533807300000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 9 coordinates: [ 0.165271290000000, 0.420563350000000, 0.033807300000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.165271290000000, 0.920563350000000, 0.033807300000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.165271290000000, 0.420563350000000, 0.533807300000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 12 coordinates: [ 0.165271290000000, 0.920563350000000, 0.533807300000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 13 coordinates: [ 0.834728710000000, 0.079436650000000, 0.283807300000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.834728710000000, 0.579436650000000, 0.283807300000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 15 coordinates: [ 0.834728710000000, 0.079436650000000, 0.783807300000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 16 coordinates: [ 0.834728710000000, 0.579436650000000, 0.783807300000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 17 coordinates: [ 0.665271290000000, 0.329436650000000, 0.283807300000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 18 coordinates: [ 0.665271290000000, 0.829436650000000, 0.283807300000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 19 coordinates: [ 0.665271290000000, 0.329436650000000, 0.783807300000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 20 coordinates: [ 0.665271290000000, 0.829436650000000, 0.783807300000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 21 coordinates: [ 0.334728710000000, 0.170563350000000, 0.033807300000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 22 coordinates: [ 0.334728710000000, 0.670563350000000, 0.033807300000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 23 coordinates: [ 0.334728710000000, 0.170563350000000, 0.533807300000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 24 coordinates: [ 0.334728710000000, 0.670563350000000, 0.533807300000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 25 coordinates: [ 0.665271290000000, 0.170563350000000, 0.033807300000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 26 coordinates: [ 0.665271290000000, 0.670563350000000, 0.033807300000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 27 coordinates: [ 0.665271290000000, 0.170563350000000, 0.533807300000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 28 coordinates: [ 0.665271290000000, 0.670563350000000, 0.533807300000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 29 coordinates: [ 0.334728710000000, 0.329436650000000, 0.283807300000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 30 coordinates: [ 0.334728710000000, 0.829436650000000, 0.283807300000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 31 coordinates: [ 0.334728710000000, 0.329436650000000, 0.783807300000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 32 coordinates: [ 0.334728710000000, 0.829436650000000, 0.783807300000000 ] mass: 10.811000 reduced_to: 13 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.371825610000000, 0.250399160000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.871825610000000, 0.250399160000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.371825610000000, 0.750399160000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.871825610000000, 0.750399160000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.128174390000000, 0.000399160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.628174390000000, 0.000399160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.128174390000000, 0.500399160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.628174390000000, 0.500399160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.790065330000000, 0.435040785000000, 0.209143120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.790065330000000, 0.935040785000000, 0.209143120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.790065330000000, 0.435040785000000, 0.709143120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.790065330000000, 0.935040785000000, 0.709143120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.209934670000000, 0.064959215000000, 0.459143120000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.209934670000000, 0.564959215000000, 0.459143120000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.209934670000000, 0.064959215000000, 0.959143120000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.209934670000000, 0.564959215000000, 0.959143120000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.790065330000000, 0.064959215000000, 0.459143120000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.790065330000000, 0.564959215000000, 0.459143120000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.790065330000000, 0.064959215000000, 0.959143120000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.790065330000000, 0.564959215000000, 0.959143120000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.209934670000000, 0.435040785000000, 0.209143120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.209934670000000, 0.935040785000000, 0.209143120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.209934670000000, 0.435040785000000, 0.709143120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.209934670000000, 0.935040785000000, 0.709143120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.121825610000000, 0.250399160000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.621825610000000, 0.250399160000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.121825610000000, 0.750399160000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.621825610000000, 0.750399160000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.378174390000000, 0.000399160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.000000000000000, 0.878174390000000, 0.000399160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.378174390000000, 0.500399160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.878174390000000, 0.500399160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.290065330000000, 0.185040785000000, 0.209143120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.290065330000000, 0.685040785000000, 0.209143120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.290065330000000, 0.185040785000000, 0.709143120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.290065330000000, 0.685040785000000, 0.709143120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 69 coordinates: [ 0.709934670000000, 0.314959215000000, 0.459143120000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.709934670000000, 0.814959215000000, 0.459143120000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.709934670000000, 0.314959215000000, 0.959143120000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.709934670000000, 0.814959215000000, 0.959143120000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 73 coordinates: [ 0.290065330000000, 0.314959215000000, 0.459143120000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.290065330000000, 0.814959215000000, 0.459143120000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.290065330000000, 0.314959215000000, 0.959143120000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.290065330000000, 0.814959215000000, 0.959143120000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.709934670000000, 0.185040785000000, 0.209143120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.709934670000000, 0.685040785000000, 0.209143120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.709934670000000, 0.185040785000000, 0.709143120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.709934670000000, 0.685040785000000, 0.709143120000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (B) - [ 2.878711750000000, -0.180517130000000, 0.107556220000000 ] - [ 0.145721880000000, 2.394914470000000, -0.050981420000000 ] - [ -0.057647480000000, -0.021651440000000, 2.461925470000000 ]- # 2 (B) - [ 2.878711750000000, -0.180517130000000, -0.107556220000000 ] - [ 0.145721880000000, 2.394914470000000, 0.050981420000000 ] - [ 0.057647480000000, 0.021651440000000, 2.461925470000000 ]- # 3 (B) - [ 2.878711750000000, 0.180517130000000, 0.107556220000000 ] - [ -0.145721880000000, 2.394914470000000, 0.050981420000000 ] - [ -0.057647480000000, 0.021651440000000, 2.461925470000000 ]- # 4 (B) - [ 2.878711750000000, 0.180517130000000, -0.107556220000000 ] - [ -0.145721880000000, 2.394914470000000, -0.050981420000000 ] - [ 0.057647480000000, -0.021651440000000, 2.461925470000000 ]- # 5 (O) - [ -2.974613690000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.097675280000000, 0.037707060000000 ] - [ 0.000000000000000, 0.020158200000000, -1.085394080000000 ]- # 6 (O) - [ -2.974613690000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.097675280000000, -0.037707060000000 ] - [ -0.000000000000000, -0.020158200000000, -1.085394080000000 ]- # 7 (O) - [ -1.391404900000000, -0.508429610000000, 0.390203250000000 ] - [ -0.522560350000000, -1.846076830000000, -0.097771770000000 ] - [ 0.246399680000000, -0.158546180000000, -1.919228430000000 ]- # 8 (O) - [ -1.391404900000000, -0.508429610000000, -0.390203250000000 ] - [ -0.522560350000000, -1.846076830000000, 0.097771770000000 ] - [ -0.246399680000000, 0.158546180000000, -1.919228430000000 ]- # 9 (O) - [ -1.391404900000000, 0.508429610000000, 0.390203250000000 ] - [ 0.522560350000000, -1.846076830000000, 0.097771770000000 ] - [ 0.246399680000000, 0.158546180000000, -1.919228430000000 ]- # 10 (O) - [ -1.391404900000000, 0.508429610000000, -0.390203250000000 ] - [ 0.522560350000000, -1.846076830000000, -0.097771770000000 ] - [ -0.246399680000000, -0.158546180000000, -1.919228430000000 ]dielectric_constant: - [ 3.111933800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.958252440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.007872920000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.3859117000000000, 0.0276181100000000, -0.0339480800000000 ] - [ -0.0037853000000000, 0.0016736800000000, 0.0018022500000000 ] - [ -0.0051692300000000, 0.0007247600000000, -0.0002199700000000 ] - [ -0.0023111900000000, 0.0008514400000000, -0.0003702100000000 ] - [ 0.0008623800000000, -0.0023607000000000, 0.0021808600000000 ] - [ -0.0001500000000000, 0.0067664700000000, 0.0114585000000000 ] - [ 0.0008686500000000, -0.0020036400000000, -0.0016265600000000 ] - [ -0.0001522300000000, 0.0085046600000000, -0.0056991500000000 ] - [ -0.0087461400000000, 0.0016505100000000, -0.0020361700000000 ] - [ -0.0146470300000000, 0.0032142600000000, -0.0096938800000000 ] - [ -0.0087475800000000, 0.0012007100000000, 0.0002258700000000 ] - [ -0.0146518900000000, -0.0136817800000000, -0.0001496900000000 ] - [ 0.0768556800000000, 0.0090676800000000, -0.0053571000000000 ] - [ -0.0020956500000000, -0.0011514800000000, -0.0003171100000000 ] - [ -0.0024759200000000, -0.0016245100000000, 0.0022042200000000 ] - [ -0.0008600300000000, -0.0002190500000000, 0.0002428800000000 ] - [ 0.0125192800000000, -0.0083717700000000, -0.0010447400000000 ] - [ 0.0125277600000000, 0.0051670300000000, -0.0029876000000000 ] - [ 0.0036262800000000, -0.0011411900000000, 0.0005374700000000 ] - [ 0.0036214900000000, 0.0006715900000000, 0.0006932600000000 ] - [ 0.0091281300000000, -0.0027670900000000, -0.0350481400000000 ] - [ 0.0016633100000000, -0.0010358900000000, -0.0014614800000000 ] - [ 0.0090161200000000, 0.0032701500000000, 0.0176745200000000 ] - [ 0.0016674800000000, -0.0020200100000000, 0.0010029000000000 ] - [ 0.0137714300000000, 0.0005298000000000, 0.0076616900000000 ] - [ 0.0029295000000000, 0.0015440400000000, 0.0006136300000000 ] - [ 0.0137710900000000, -0.0047909100000000, -0.0032791800000000 ] - [ 0.0029297300000000, 0.0020069000000000, -0.0006338900000000 ] - [ 0.0085871400000000, 0.0312500700000000, 0.0134030800000000 ] - [ 0.0084610700000000, -0.0152707700000000, -0.0021473300000000 ] - [ 0.0022085300000000, 0.0016466000000000, -0.0032054300000000 ] - [ 0.0022016000000000, -0.0005743800000000, -0.0008601300000000 ] - [ -0.0133202600000000, -0.0030265500000000, -0.0010551500000000 ] - [ -0.0091783000000000, 0.0020805100000000, 0.0004995300000000 ] - [ -0.0034763300000000, -0.0002263300000000, 0.0003466900000000 ] - [ -0.0029261900000000, 0.0002298400000000, -0.0000072800000000 ] - [ -0.0130172500000000, 0.0000976100000000, 0.0034480600000000 ] - [ -0.0025209000000000, -0.0003034400000000, 0.0002054300000000 ] - [ -0.0102069200000000, 0.0001013000000000, -0.0027774300000000 ] - [ -0.0027471200000000, -0.0001997700000000, -0.0001979100000000 ] - [ -0.0012414300000000, 0.0020482500000000, 0.0000111500000000 ] - [ -0.0150462200000000, -0.0169831200000000, -0.0036183100000000 ] - [ -0.0004206200000000, 0.0002353200000000, 0.0005066500000000 ] - [ -0.0005662900000000, -0.0011491600000000, 0.0019766800000000 ] - [ 0.0455561000000000, 0.0123902700000000, 0.0085227500000000 ] - [ 0.0012547700000000, 0.0000966800000000, -0.0003990300000000 ] - [ 0.0053894700000000, 0.0018753200000000, 0.0055309800000000 ] - [ 0.0011259700000000, -0.0001466300000000, 0.0007977800000000 ] - [ -0.0136762300000000, -0.0030673900000000, 0.0162918700000000 ] - [ -0.0002126600000000, 0.0003220000000000, 0.0000760600000000 ] - [ -0.0027166800000000, 0.0003220300000000, -0.0047867200000000 ] - [ -0.0002398900000000, 0.0002913600000000, -0.0004104900000000 ] - [ 0.0050121900000000, -0.0092306500000000, -0.0003862400000000 ] - [ 0.0410803000000000, -0.0105569900000000, 0.0083350700000000 ] - [ 0.0017710100000000, -0.0015683600000000, 0.0007679900000000 ] - [ 0.0000844300000000, 0.0029473300000000, -0.0023339000000000 ] - [ 0.2000552200000000, -0.0461024200000000, 0.0308197200000000 ] - [ 0.0036484200000000, -0.0005882700000000, -0.0001445300000000 ] - [ 0.0049061000000000, -0.0001797600000000, -0.0000479400000000 ] - [ 0.0017239400000000, -0.0002869200000000, 0.0002007000000000 ] - [ 0.0037965400000000, 0.0028534600000000, -0.0012464700000000 ] - [ 0.0091012800000000, -0.0026890500000000, -0.0004136200000000 ] - [ 0.0036056200000000, 0.0029788700000000, 0.0023986300000000 ] - [ 0.0074982800000000, -0.0008723100000000, 0.0046093200000000 ] - [ 0.0478286600000000, 0.0166376400000000, -0.0105270100000000 ] - [ -0.0012225600000000, 0.0019914400000000, 0.0006383600000000 ] - [ -0.0004261000000000, -0.0006745800000000, -0.0021230900000000 ] - [ -0.0000185300000000, 0.0003798300000000, -0.0001311600000000 ] - [ -0.0029321700000000, 0.0018366500000000, 0.0002875000000000 ] - [ -0.0024347700000000, -0.0033894500000000, 0.0006753600000000 ] - [ -0.0020415000000000, 0.0003125500000000, -0.0018173000000000 ] - [ -0.0015932600000000, -0.0018093700000000, -0.0018898700000000 ] - [ 0.0025758500000000, -0.0048702600000000, -0.0058008900000000 ] - [ -0.0005583500000000, 0.0039151600000000, -0.0019913200000000 ] - [ 0.0005520000000000, -0.0051390200000000, 0.0096739300000000 ] - [ -0.0004947800000000, 0.0010942400000000, 0.0017626900000000 ] - [ -0.0164170100000000, 0.0081815000000000, -0.0058056000000000 ] - [ -0.0015742500000000, -0.0017376200000000, -0.0003380000000000 ] - [ -0.0023077500000000, 0.0017103400000000, 0.0003883600000000 ] - [ -0.0005445700000000, -0.0004773800000000, -0.0001373200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.4007205400000000, -0.0357197300000000, 0.0393313900000000 ] - [ 0.0039876500000000, -0.0016399600000000, -0.0018355900000000 ] - [ 0.0053952400000000, -0.0007298600000000, 0.0001815400000000 ] - [ 0.0024977900000000, -0.0008403500000000, 0.0003379400000000 ] - [ -0.0010361800000000, 0.0023683900000000, -0.0022242800000000 ] - [ 0.0000077700000000, -0.0068184200000000, -0.0115819500000000 ] - [ -0.0010300600000000, 0.0020103000000000, 0.0016064600000000 ] - [ 0.0000054100000000, -0.0085924300000000, 0.0057225800000000 ] - [ 0.0089618200000000, -0.0016549000000000, 0.0020031900000000 ] - [ 0.0149752400000000, -0.0031520200000000, 0.0098583100000000 ] - [ 0.0089604800000000, -0.0012217600000000, -0.0002635700000000 ] - [ 0.0149704100000000, 0.0138229300000000, 0.0000019400000000 ] - [ -0.0780130700000000, -0.0088678800000000, 0.0051753600000000 ] - [ 0.0019506400000000, 0.0011648600000000, 0.0002904300000000 ] - [ 0.0023426800000000, 0.0016399300000000, -0.0022517500000000 ] - [ 0.0007040100000000, 0.0002320500000000, -0.0002783800000000 ] - [ -0.0124228400000000, 0.0084277200000000, 0.0010060600000000 ] - [ -0.0124142400000000, -0.0052235500000000, 0.0029931400000000 ] - [ -0.0034832900000000, 0.0011674700000000, -0.0005732300000000 ] - [ -0.0034881800000000, -0.0006665800000000, -0.0007331800000000 ] - [ -0.0093058300000000, 0.0028588700000000, 0.0350038700000000 ] - [ -0.0018563200000000, 0.0010626100000000, 0.0014492300000000 ] - [ -0.0094177700000000, -0.0033065000000000, -0.0175770400000000 ] - [ -0.0018521400000000, 0.0020408100000000, -0.0010415500000000 ] - [ -0.0136552000000000, -0.0005222800000000, -0.0077165400000000 ] - [ -0.0027897000000000, -0.0015679800000000, -0.0006581900000000 ] - [ -0.0136553100000000, 0.0048446100000000, 0.0032792600000000 ] - [ -0.0027895100000000, -0.0020370100000000, 0.0006104000000000 ] - [ -0.0087298600000000, -0.0312098400000000, -0.0135069100000000 ] - [ -0.0088561500000000, 0.0152070800000000, 0.0020575300000000 ] - [ -0.0023990300000000, -0.0016726000000000, 0.0031713200000000 ] - [ -0.0024058100000000, 0.0005887700000000, 0.0008477400000000 ] - [ 0.0134206200000000, 0.0030907600000000, 0.0011577700000000 ] - [ 0.0092456300000000, -0.0020140700000000, -0.0004365900000000 ] - [ 0.0035034500000000, 0.0002519400000000, -0.0002809800000000 ] - [ 0.0029624600000000, -0.0002043800000000, 0.0000693900000000 ] - [ 0.0130637200000000, -0.0001506200000000, -0.0033861400000000 ] - [ 0.0025514300000000, 0.0002779800000000, -0.0001409400000000 ] - [ 0.0102721300000000, -0.0001469300000000, 0.0028062400000000 ] - [ 0.0027763500000000, 0.0001752600000000, 0.0002624200000000 ] - [ 0.0012766200000000, -0.0021355600000000, -0.0000146400000000 ] - [ 0.0152003500000000, 0.0170309300000000, 0.0036509200000000 ] - [ 0.0004488400000000, -0.0003155700000000, -0.0005111400000000 ] - [ 0.0005958500000000, 0.0010825600000000, -0.0019920600000000 ] - [ -0.0456451200000000, -0.0122089700000000, -0.0086186600000000 ] - [ -0.0012940900000000, -0.0000294200000000, 0.0004007900000000 ] - [ -0.0054399000000000, -0.0017768100000000, -0.0055653400000000 ] - [ -0.0011646900000000, 0.0002099700000000, -0.0008005900000000 ] - [ 0.0138195100000000, 0.0031661000000000, -0.0164101900000000 ] - [ 0.0002401700000000, -0.0002473500000000, -0.0000796200000000 ] - [ 0.0027518900000000, -0.0002446700000000, 0.0048163300000000 ] - [ 0.0002700800000000, -0.0002200300000000, 0.0004133300000000 ] - [ -0.0050515700000000, 0.0091172000000000, 0.0003761300000000 ] - [ -0.0411787200000000, 0.0105554500000000, -0.0083681600000000 ] - [ -0.0018090500000000, 0.0015010600000000, -0.0007702700000000 ] - [ -0.0001216200000000, -0.0030664000000000, 0.0023886300000000 ] - [ -0.2158915900000000, 0.0510846200000000, -0.0342638700000000 ] - [ -0.0036760000000000, 0.0006093300000000, 0.0002093000000000 ] - [ -0.0049554700000000, 0.0002075900000000, 0.0001120900000000 ] - [ -0.0017400300000000, 0.0003110500000000, -0.0001358900000000 ] - [ -0.0038200200000000, -0.0029002200000000, 0.0013226600000000 ] - [ -0.0091781900000000, 0.0026702900000000, 0.0004974300000000 ] - [ -0.0036366300000000, -0.0030240700000000, -0.0023523000000000 ] - [ -0.0075878800000000, 0.0008760900000000, -0.0045833900000000 ] - [ -0.0455727700000000, -0.0142174200000000, 0.0089289300000000 ] - [ 0.0012709800000000, -0.0021598200000000, -0.0006398200000000 ] - [ 0.0004873300000000, 0.0006574200000000, 0.0021746800000000 ] - [ 0.0000468200000000, -0.0004675500000000, 0.0001252500000000 ] - [ 0.0029168800000000, -0.0017843500000000, -0.0002825400000000 ] - [ 0.0024179200000000, 0.0034953500000000, -0.0006886300000000 ] - [ 0.0020216700000000, -0.0002442000000000, 0.0018254200000000 ] - [ 0.0015756500000000, 0.0018991600000000, 0.0019089200000000 ] - [ -0.0025246600000000, 0.0049824500000000, 0.0058002600000000 ] - [ 0.0006122500000000, -0.0038966100000000, 0.0020166400000000 ] - [ -0.0005392400000000, 0.0052324400000000, -0.0096839900000000 ] - [ 0.0005495300000000, -0.0010548700000000, -0.0018343000000000 ] - [ 0.0162997900000000, -0.0082584300000000, 0.0058101100000000 ] - [ 0.0015468100000000, 0.0016855300000000, 0.0003446800000000 ] - [ 0.0022815800000000, -0.0017996800000000, -0.0004020200000000 ] - [ 0.0005217400000000, 0.0004047700000000, 0.0001381800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0290653100000000, -0.2637802400000000, 0.0140305200000000 ] - [ 0.0017494600000000, 0.0127252300000000, -0.0000686800000000 ] - [ 0.0008163700000000, -0.0025711400000000, -0.0000880200000000 ] - [ 0.0009302100000000, 0.0046322900000000, 0.0000734000000000 ] - [ -0.0020971100000000, 0.0034698700000000, -0.0009980100000000 ] - [ 0.0084513500000000, -0.0065286500000000, -0.0023768000000000 ] - [ -0.0024629900000000, 0.0034693800000000, 0.0009846800000000 ] - [ 0.0066927300000000, -0.0065216300000000, -0.0001415900000000 ] - [ -0.0011177700000000, 0.0080262800000000, -0.0051713000000000 ] - [ 0.0138288100000000, -0.0025141000000000, 0.0509053300000000 ] - [ -0.0015752400000000, 0.0080474800000000, 0.0031723500000000 ] - [ -0.0030801400000000, -0.0023904600000000, -0.0220949100000000 ] - [ -0.0090679500000000, -0.0074201700000000, 0.0065367300000000 ] - [ 0.0010660900000000, 0.0047982000000000, -0.0002538800000000 ] - [ 0.0015551100000000, -0.0030221200000000, -0.0007837000000000 ] - [ 0.0001408600000000, 0.0028762700000000, -0.0001592000000000 ] - [ 0.0052585600000000, 0.0007797600000000, 0.0013272500000000 ] - [ -0.0083122900000000, 0.0007839400000000, 0.0006018900000000 ] - [ 0.0007496500000000, 0.0003541600000000, -0.0011925000000000 ] - [ -0.0010762000000000, 0.0003646000000000, 0.0005222100000000 ] - [ 0.0032008900000000, -0.0143524400000000, -0.0368995300000000 ] - [ -0.0021152000000000, 0.0089522100000000, 0.0036779300000000 ] - [ -0.0028891700000000, -0.0145067800000000, 0.0121103700000000 ] - [ -0.0011260800000000, 0.0089345900000000, -0.0013162000000000 ] - [ 0.0049044700000000, -0.0008303500000000, -0.0020356600000000 ] - [ -0.0019419100000000, 0.0023288000000000, 0.0005409900000000 ] - [ -0.0004550800000000, -0.0008427800000000, 0.0011112500000000 ] - [ -0.0014724300000000, 0.0023312900000000, -0.0001823100000000 ] - [ 0.0153335400000000, 0.0352271600000000, 0.0071028700000000 ] - [ -0.0312115300000000, 0.0349904800000000, -0.0153454500000000 ] - [ 0.0004957400000000, -0.0016513400000000, -0.0039196200000000 ] - [ -0.0017486500000000, -0.0016254300000000, 0.0050530400000000 ] - [ -0.0082096600000000, -0.0060057500000000, -0.0010054600000000 ] - [ 0.0179783200000000, -0.0024588400000000, 0.0014835600000000 ] - [ -0.0007666500000000, -0.0002186600000000, 0.0007003600000000 ] - [ 0.0020758800000000, 0.0005755400000000, -0.0007082400000000 ] - [ -0.0084569900000000, 0.0037680600000000, 0.0079496400000000 ] - [ 0.0024107600000000, -0.0023336800000000, -0.0006538300000000 ] - [ 0.0015682200000000, 0.0023736700000000, -0.0014502200000000 ] - [ 0.0019045900000000, -0.0024877800000000, 0.0002158600000000 ] - [ -0.0014653100000000, -0.0032563800000000, 0.0001296300000000 ] - [ 0.0059792400000000, 0.0098841700000000, 0.0006970500000000 ] - [ -0.0000013700000000, -0.0016554300000000, -0.0006522300000000 ] - [ -0.0009017300000000, 0.0021099000000000, 0.0008039100000000 ] - [ 0.0103964900000000, 0.0567247600000000, -0.0037690700000000 ] - [ -0.0015154000000000, -0.0057120700000000, 0.0003401500000000 ] - [ 0.0027197100000000, 0.0124878500000000, -0.0026513700000000 ] - [ -0.0015045000000000, -0.0051678100000000, 0.0002913900000000 ] - [ 0.0022023000000000, 0.0046655000000000, -0.0052761000000000 ] - [ 0.0010094900000000, -0.0026590600000000, 0.0001885600000000 ] - [ -0.0026086300000000, 0.0041138400000000, 0.0015524000000000 ] - [ 0.0011726200000000, -0.0026264200000000, 0.0001615300000000 ] - [ 0.0023263200000000, -0.0118256700000000, 0.0004543100000000 ] - [ -0.0089052500000000, 0.0619071200000000, 0.0042991300000000 ] - [ 0.0005882900000000, -0.0027693200000000, -0.0008767000000000 ] - [ -0.0000573400000000, 0.0036482100000000, -0.0007014100000000 ] - [ -0.0506161800000000, 0.0544323400000000, -0.0127598400000000 ] - [ -0.0008690400000000, -0.0041308700000000, 0.0002497200000000 ] - [ -0.0014178400000000, 0.0016044000000000, 0.0000796600000000 ] - [ -0.0004022400000000, -0.0017301400000000, 0.0000231900000000 ] - [ 0.0018380100000000, -0.0023370500000000, 0.0014593600000000 ] - [ -0.0130006600000000, 0.0013938400000000, -0.0072381800000000 ] - [ 0.0019606900000000, -0.0029558800000000, -0.0017032800000000 ] - [ -0.0057306300000000, 0.0013356000000000, 0.0041946700000000 ] - [ 0.0200403400000000, 0.0562621300000000, 0.0019136400000000 ] - [ -0.0001840900000000, -0.0138380500000000, -0.0011332600000000 ] - [ 0.0025924700000000, 0.0053350100000000, 0.0023321800000000 ] - [ -0.0007365800000000, -0.0031704100000000, -0.0001051500000000 ] - [ -0.0002821600000000, 0.0000974400000000, -0.0016188100000000 ] - [ 0.0008076300000000, -0.0001871100000000, 0.0012589800000000 ] - [ -0.0005658400000000, -0.0007269900000000, 0.0009016200000000 ] - [ -0.0008271000000000, -0.0003834500000000, -0.0000582900000000 ] - [ -0.0002044100000000, -0.0021455900000000, -0.0087861900000000 ] - [ 0.0023921300000000, -0.0056567700000000, 0.0090165500000000 ] - [ 0.0002376600000000, -0.0029174000000000, 0.0086445300000000 ] - [ 0.0036549300000000, -0.0052212000000000, -0.0122195800000000 ] - [ -0.0010173500000000, 0.0001611200000000, -0.0004669600000000 ] - [ 0.0020271100000000, -0.0023697800000000, -0.0000754600000000 ] - [ -0.0008024000000000, 0.0008423700000000, -0.0003746500000000 ] - [ 0.0006767300000000, -0.0013096600000000, 0.0002192500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0341776200000000, 0.2689696900000000, -0.0083991600000000 ] - [ -0.0015643000000000, -0.0126979800000000, 0.0000334800000000 ] - [ -0.0006380900000000, 0.0025718700000000, 0.0000260700000000 ] - [ -0.0007613700000000, -0.0046238100000000, -0.0001059800000000 ] - [ 0.0019170300000000, -0.0034847600000000, 0.0009614800000000 ] - [ -0.0086461800000000, 0.0065542100000000, 0.0023387500000000 ] - [ 0.0022661300000000, -0.0034853100000000, -0.0010121100000000 ] - [ -0.0068926200000000, 0.0065611800000000, 0.0001092800000000 ] - [ 0.0013048800000000, -0.0080451400000000, 0.0050997500000000 ] - [ -0.0136760400000000, 0.0024541500000000, -0.0511571900000000 ] - [ 0.0017305400000000, -0.0080243600000000, -0.0031643200000000 ] - [ 0.0032866400000000, 0.0025784300000000, 0.0222239300000000 ] - [ 0.0088676300000000, 0.0074694700000000, -0.0065846100000000 ] - [ -0.0012502800000000, -0.0047979900000000, 0.0002231100000000 ] - [ -0.0017092900000000, 0.0030459800000000, 0.0007491800000000 ] - [ -0.0003103700000000, -0.0028707500000000, 0.0001259200000000 ] - [ -0.0051324800000000, -0.0007810500000000, -0.0013623900000000 ] - [ 0.0084872900000000, -0.0007773700000000, -0.0006208200000000 ] - [ -0.0005884400000000, -0.0003582500000000, 0.0011595000000000 ] - [ 0.0012325900000000, -0.0003477700000000, -0.0005600700000000 ] - [ -0.0033759000000000, 0.0143996100000000, 0.0369062500000000 ] - [ 0.0019458700000000, -0.0089498900000000, -0.0037040100000000 ] - [ 0.0027372900000000, 0.0142456800000000, -0.0121655300000000 ] - [ 0.0009726800000000, -0.0089677000000000, 0.0012989300000000 ] - [ -0.0047311300000000, 0.0008246800000000, 0.0020224600000000 ] - [ 0.0021021700000000, -0.0023410300000000, -0.0005783200000000 ] - [ 0.0005965200000000, 0.0008123100000000, -0.0011501100000000 ] - [ 0.0016395000000000, -0.0023384800000000, 0.0001543700000000 ] - [ -0.0151463000000000, -0.0350643100000000, -0.0073084500000000 ] - [ 0.0312509700000000, -0.0353007700000000, 0.0151842400000000 ] - [ -0.0006676500000000, 0.0016330000000000, 0.0038997300000000 ] - [ 0.0015705700000000, 0.0016590600000000, -0.0050893700000000 ] - [ 0.0082638200000000, 0.0060954400000000, 0.0011164100000000 ] - [ -0.0180489600000000, 0.0025032000000000, -0.0014275900000000 ] - [ 0.0007703100000000, 0.0002513900000000, -0.0006389300000000 ] - [ -0.0020650000000000, -0.0005568400000000, 0.0007736400000000 ] - [ 0.0084468300000000, -0.0038112100000000, -0.0078719800000000 ] - [ -0.0024074000000000, 0.0023110500000000, 0.0007202200000000 ] - [ -0.0015052100000000, -0.0023642600000000, 0.0015238900000000 ] - [ -0.0019120800000000, 0.0024679600000000, -0.0001527900000000 ] - [ 0.0015095500000000, 0.0031909500000000, -0.0001334100000000 ] - [ -0.0059233300000000, -0.0099604500000000, -0.0006987100000000 ] - [ 0.0000372400000000, 0.0015865200000000, 0.0006455100000000 ] - [ 0.0009372300000000, -0.0021996400000000, -0.0008121500000000 ] - [ -0.0105530400000000, -0.0566205700000000, 0.0031227600000000 ] - [ 0.0014838300000000, 0.0057836400000000, -0.0003416000000000 ] - [ -0.0027410200000000, -0.0124434300000000, 0.0027088600000000 ] - [ 0.0014739300000000, 0.0052433600000000, -0.0002871500000000 ] - [ -0.0021925400000000, -0.0046089400000000, 0.0053053000000000 ] - [ -0.0009767200000000, 0.0027359500000000, -0.0001925900000000 ] - [ 0.0026334400000000, -0.0040520100000000, -0.0015570000000000 ] - [ -0.0011428500000000, 0.0027033500000000, -0.0001622200000000 ] - [ -0.0023746700000000, 0.0117230800000000, -0.0004368100000000 ] - [ 0.0108594300000000, -0.0685870900000000, -0.0073034200000000 ] - [ -0.0006221300000000, 0.0027007900000000, 0.0008588600000000 ] - [ 0.0000317100000000, -0.0037825900000000, 0.0007550300000000 ] - [ 0.0510626200000000, -0.0553002400000000, 0.0127034100000000 ] - [ 0.0008750500000000, 0.0041659900000000, -0.0001854200000000 ] - [ 0.0014023000000000, -0.0015800700000000, -0.0000045100000000 ] - [ 0.0004024700000000, 0.0017563900000000, 0.0000404200000000 ] - [ -0.0018344400000000, 0.0023136500000000, -0.0013856200000000 ] - [ 0.0130423700000000, -0.0014286800000000, 0.0073531300000000 ] - [ -0.0019379900000000, 0.0029236800000000, 0.0017499000000000 ] - [ 0.0057331700000000, -0.0014142800000000, -0.0041768300000000 ] - [ -0.0175095700000000, -0.0538603700000000, -0.0035421500000000 ] - [ 0.0002191000000000, 0.0136543200000000, 0.0011588800000000 ] - [ -0.0025561400000000, -0.0053702300000000, -0.0023055100000000 ] - [ 0.0007639600000000, 0.0030884300000000, 0.0000898800000000 ] - [ 0.0002741000000000, -0.0000062600000000, 0.0016246300000000 ] - [ -0.0008369400000000, 0.0002560300000000, -0.0012631300000000 ] - [ 0.0005425900000000, 0.0008098600000000, -0.0009018900000000 ] - [ 0.0008064100000000, 0.0004578900000000, 0.0000650800000000 ] - [ 0.0001862400000000, 0.0022406600000000, 0.0087517000000000 ] - [ -0.0023772900000000, 0.0057316700000000, -0.0090699300000000 ] - [ -0.0002235200000000, 0.0030236200000000, -0.0086824200000000 ] - [ -0.0036145700000000, 0.0052896100000000, 0.0121991400000000 ] - [ 0.0009356600000000, -0.0002009900000000, 0.0004687100000000 ] - [ -0.0020544300000000, 0.0022977400000000, 0.0000790400000000 ] - [ 0.0007785200000000, -0.0009120200000000, 0.0003857000000000 ] - [ -0.0007022500000000, 0.0012313600000000, -0.0002203200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0391419400000000, 0.0122596100000000, -0.3025488400000000 ] - [ 0.0019093000000000, -0.0000430100000000, -0.0057698800000000 ] - [ -0.0001262400000000, -0.0000550000000000, 0.0203373500000000 ] - [ -0.0002698800000000, 0.0000966300000000, 0.0032802400000000 ] - [ 0.0015308100000000, -0.0010012600000000, 0.0003825700000000 ] - [ 0.0056214000000000, 0.0001128500000000, 0.0013394600000000 ] - [ -0.0022906300000000, 0.0009781500000000, 0.0003734200000000 ] - [ -0.0116321500000000, 0.0023511900000000, 0.0013198500000000 ] - [ 0.0003331500000000, -0.0031671800000000, 0.0022921900000000 ] - [ 0.0000226000000000, 0.0219425800000000, 0.0267061400000000 ] - [ -0.0019439400000000, 0.0051454700000000, 0.0022779300000000 ] - [ -0.0096894600000000, -0.0512141000000000, 0.0268773100000000 ] - [ 0.0051711400000000, 0.0065599300000000, -0.0014597600000000 ] - [ 0.0002234700000000, -0.0002328700000000, -0.0025439400000000 ] - [ -0.0023309700000000, -0.0007683400000000, 0.0046543900000000 ] - [ -0.0003445000000000, -0.0001377800000000, 0.0020634200000000 ] - [ -0.0029124200000000, 0.0006118800000000, -0.0041409700000000 ] - [ -0.0009510400000000, 0.0013580400000000, -0.0041442800000000 ] - [ 0.0007968800000000, 0.0005501600000000, 0.0029949000000000 ] - [ 0.0006354800000000, -0.0011768400000000, 0.0029953000000000 ] - [ -0.0175331000000000, -0.0120376100000000, 0.0226514000000000 ] - [ -0.0011092700000000, 0.0013123200000000, 0.0023769800000000 ] - [ 0.0350731500000000, 0.0369530100000000, 0.0228151700000000 ] - [ 0.0013766600000000, -0.0037084500000000, 0.0023682800000000 ] - [ -0.0032073600000000, -0.0011313000000000, 0.0008921500000000 ] - [ -0.0005434100000000, 0.0001639500000000, 0.0002234300000000 ] - [ 0.0077854800000000, 0.0020342500000000, 0.0008707100000000 ] - [ 0.0007198500000000, -0.0005647700000000, 0.0002166800000000 ] - [ 0.0019935200000000, -0.0152897800000000, -0.0232918300000000 ] - [ -0.0135633400000000, 0.0072674600000000, -0.0233054600000000 ] - [ 0.0007727200000000, 0.0050868100000000, 0.0067861900000000 ] - [ 0.0031061200000000, -0.0039178800000000, 0.0067933700000000 ] - [ 0.0067699700000000, 0.0054788300000000, 0.0039131900000000 ] - [ 0.0057791700000000, -0.0010333300000000, 0.0034574200000000 ] - [ -0.0009872000000000, -0.0009481000000000, -0.0018145100000000 ] - [ -0.0013587100000000, 0.0008446500000000, -0.0019660300000000 ] - [ 0.0049871800000000, 0.0005287200000000, -0.0029123800000000 ] - [ 0.0009543400000000, -0.0002192700000000, -0.0006657900000000 ] - [ -0.0184693200000000, -0.0041143800000000, -0.0003778100000000 ] - [ -0.0016779300000000, 0.0010575300000000, 0.0001440500000000 ] - [ 0.0004991300000000, 0.0005282900000000, 0.0005885500000000 ] - [ -0.0019954100000000, -0.0021243800000000, 0.0010840100000000 ] - [ 0.0001824400000000, -0.0003811500000000, -0.0009995700000000 ] - [ 0.0015688600000000, -0.0002311200000000, -0.0025275400000000 ] - [ 0.0146772200000000, -0.0039838500000000, 0.0909876700000000 ] - [ 0.0006619800000000, -0.0002855200000000, 0.0019656900000000 ] - [ -0.0010719500000000, 0.0004202100000000, -0.0132091200000000 ] - [ -0.0002727600000000, 0.0003381400000000, -0.0019306200000000 ] - [ -0.0031716500000000, -0.0030096000000000, 0.0067455800000000 ] - [ 0.0001164800000000, -0.0003990500000000, 0.0011990700000000 ] - [ 0.0003742800000000, 0.0006665400000000, -0.0028523300000000 ] - [ -0.0000234000000000, 0.0004656500000000, -0.0010530200000000 ] - [ -0.0015773800000000, 0.0044615400000000, 0.0022190900000000 ] - [ 0.0088665100000000, 0.0084986900000000, 0.0574672100000000 ] - [ 0.0002810300000000, -0.0014935800000000, -0.0020234900000000 ] - [ -0.0019820700000000, 0.0049814800000000, -0.0150894000000000 ] - [ 0.0358419000000000, -0.0146004000000000, 0.0447718000000000 ] - [ -0.0011534400000000, 0.0001376800000000, 0.0015737200000000 ] - [ 0.0020195300000000, 0.0000725400000000, -0.0057184500000000 ] - [ 0.0003220300000000, 0.0002078100000000, -0.0012631100000000 ] - [ -0.0012241200000000, 0.0011554500000000, -0.0009180200000000 ] - [ -0.0050555700000000, -0.0021748100000000, -0.0038778200000000 ] - [ 0.0023246400000000, -0.0017423000000000, 0.0001334700000000 ] - [ 0.0134512300000000, 0.0078118800000000, -0.0013400500000000 ] - [ -0.0132893900000000, 0.0013669600000000, 0.0598232200000000 ] - [ 0.0014278700000000, -0.0070299300000000, 0.0011884900000000 ] - [ -0.0021268300000000, -0.0067992700000000, -0.0135802800000000 ] - [ 0.0000146500000000, 0.0008886400000000, -0.0015802800000000 ] - [ -0.0008554700000000, -0.0021317700000000, 0.0023379000000000 ] - [ 0.0024178400000000, 0.0005296900000000, 0.0024943800000000 ] - [ 0.0001334400000000, 0.0009567300000000, -0.0017452800000000 ] - [ -0.0012534600000000, -0.0002868900000000, -0.0018116400000000 ] - [ -0.0022640100000000, -0.0100563200000000, 0.0070174300000000 ] - [ -0.0043328500000000, 0.0119571300000000, 0.0060993000000000 ] - [ 0.0007363500000000, 0.0019812600000000, -0.0051254200000000 ] - [ 0.0013373600000000, -0.0013164100000000, -0.0044603400000000 ] - [ -0.0001888800000000, -0.0003381400000000, -0.0004490900000000 ] - [ 0.0003092800000000, -0.0005396200000000, 0.0006902000000000 ] - [ -0.0009910100000000, -0.0007273400000000, -0.0024647400000000 ] - [ -0.0002140200000000, 0.0002923600000000, -0.0008292000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0341153500000000, -0.0102434900000000, 0.2923385300000000 ] - [ -0.0017285000000000, 0.0000592700000000, 0.0057021600000000 ] - [ 0.0002743200000000, 0.0000595800000000, -0.0204703300000000 ] - [ 0.0004380300000000, -0.0000828200000000, -0.0032990700000000 ] - [ -0.0017021900000000, 0.0009954800000000, -0.0004007600000000 ] - [ -0.0058007500000000, -0.0001377400000000, -0.0013364800000000 ] - [ 0.0021144500000000, -0.0009811800000000, -0.0004100600000000 ] - [ 0.0114085900000000, -0.0023643200000000, -0.0013564800000000 ] - [ -0.0001565400000000, 0.0031695400000000, -0.0022919700000000 ] - [ 0.0001731000000000, -0.0223780200000000, -0.0267405300000000 ] - [ 0.0020953200000000, -0.0051250800000000, -0.0023065100000000 ] - [ 0.0098636000000000, 0.0508523000000000, -0.0265705600000000 ] - [ -0.0053615600000000, -0.0065619300000000, 0.0013857400000000 ] - [ -0.0003841000000000, 0.0002441100000000, 0.0024970000000000 ] - [ 0.0021252000000000, 0.0007646900000000, -0.0046722700000000 ] - [ 0.0001769400000000, 0.0001472500000000, -0.0020871100000000 ] - [ 0.0030681300000000, -0.0006109300000000, 0.0040841800000000 ] - [ 0.0010996600000000, -0.0013315700000000, 0.0040808000000000 ] - [ -0.0006295000000000, -0.0005321300000000, -0.0030143100000000 ] - [ -0.0004752600000000, 0.0011752000000000, -0.0030140200000000 ] - [ 0.0177206700000000, 0.0122392000000000, -0.0226914000000000 ] - [ 0.0009353800000000, -0.0013030800000000, -0.0023747500000000 ] - [ -0.0349813600000000, -0.0368556900000000, -0.0225289700000000 ] - [ -0.0015337600000000, 0.0036733700000000, -0.0023842300000000 ] - [ 0.0033514600000000, 0.0011303500000000, -0.0008881200000000 ] - [ 0.0007007000000000, -0.0001726900000000, -0.0002445100000000 ] - [ -0.0075932400000000, -0.0020239200000000, -0.0009097900000000 ] - [ -0.0005522600000000, 0.0005545500000000, -0.0002516000000000 ] - [ -0.0022114600000000, 0.0152395700000000, 0.0231226900000000 ] - [ 0.0133466700000000, -0.0071430700000000, 0.0231091600000000 ] - [ -0.0009351000000000, -0.0050559600000000, -0.0068020700000000 ] - [ -0.0032706900000000, 0.0039017800000000, -0.0067949700000000 ] - [ -0.0067382400000000, -0.0054316300000000, -0.0038174200000000 ] - [ -0.0057360500000000, 0.0010410400000000, -0.0033699100000000 ] - [ 0.0009822400000000, 0.0009667800000000, 0.0018750700000000 ] - [ 0.0013613700000000, -0.0008135800000000, 0.0020223400000000 ] - [ -0.0049934400000000, -0.0005730600000000, 0.0029226300000000 ] - [ -0.0009469100000000, 0.0001936400000000, 0.0007226300000000 ] - [ 0.0183534500000000, 0.0040661500000000, 0.0004296500000000 ] - [ 0.0016696400000000, -0.0010757600000000, -0.0000767800000000 ] - [ -0.0004691100000000, -0.0006002400000000, -0.0005932200000000 ] - [ 0.0019893500000000, 0.0020116000000000, -0.0011023800000000 ] - [ -0.0001549600000000, 0.0003021000000000, 0.0009962500000000 ] - [ -0.0015284700000000, 0.0001651100000000, 0.0025185900000000 ] - [ -0.0120989100000000, 0.0031596000000000, -0.0813204700000000 ] - [ -0.0006867500000000, 0.0003571100000000, -0.0019513200000000 ] - [ 0.0010287700000000, -0.0003248400000000, 0.0132067800000000 ] - [ 0.0002405000000000, -0.0002688000000000, 0.0019178300000000 ] - [ 0.0032293400000000, 0.0030849900000000, -0.0067395600000000 ] - [ -0.0000885200000000, 0.0004708300000000, -0.0011920100000000 ] - [ -0.0003269600000000, -0.0005849200000000, 0.0028352600000000 ] - [ 0.0000549400000000, -0.0003924200000000, 0.0010445100000000 ] - [ 0.0015391900000000, -0.0045129900000000, -0.0022147100000000 ] - [ -0.0085873300000000, -0.0097560400000000, -0.0578715800000000 ] - [ -0.0003076400000000, 0.0014093600000000, 0.0020172000000000 ] - [ 0.0019427900000000, -0.0050934000000000, 0.0151784300000000 ] - [ -0.0346503800000000, 0.0143451100000000, -0.0437485800000000 ] - [ 0.0011423200000000, -0.0001155700000000, -0.0015011500000000 ] - [ -0.0019865500000000, -0.0000431800000000, 0.0057748900000000 ] - [ -0.0003223300000000, -0.0001828000000000, 0.0013236600000000 ] - [ 0.0012235300000000, -0.0011896600000000, 0.0009726800000000 ] - [ 0.0050443600000000, 0.0021779500000000, 0.0039030500000000 ] - [ -0.0023126300000000, 0.0017063400000000, -0.0000620300000000 ] - [ -0.0133761300000000, -0.0077740100000000, 0.0014138300000000 ] - [ 0.0140915900000000, -0.0007116200000000, -0.0601358300000000 ] - [ -0.0013896200000000, 0.0068864500000000, -0.0011783400000000 ] - [ 0.0021512200000000, 0.0067406800000000, 0.0136133700000000 ] - [ 0.0000131800000000, -0.0009640200000000, 0.0015676100000000 ] - [ 0.0008261200000000, 0.0021965200000000, -0.0023195300000000 ] - [ -0.0024281000000000, -0.0004499600000000, -0.0024726100000000 ] - [ -0.0001603800000000, -0.0008811500000000, 0.0017339600000000 ] - [ 0.0012285300000000, 0.0003661300000000, 0.0018005200000000 ] - [ 0.0022785100000000, 0.0100579900000000, -0.0069899800000000 ] - [ 0.0043233700000000, -0.0117619500000000, -0.0060910500000000 ] - [ -0.0007242500000000, -0.0019145000000000, 0.0050902200000000 ] - [ -0.0012941500000000, 0.0013927000000000, 0.0043806000000000 ] - [ 0.0000819500000000, 0.0002828000000000, 0.0004090000000000 ] - [ -0.0003328500000000, 0.0004546600000000, -0.0006888300000000 ] - [ 0.0009661900000000, 0.0006432800000000, 0.0024590400000000 ] - [ 0.0001869400000000, -0.0003654500000000, 0.0008283000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0132774500000000, -0.0082364300000000, 0.0067270600000000 ] - [ -0.0091600900000000, 0.0179632400000000, 0.0057115400000000 ] - [ -0.0034081600000000, -0.0007623000000000, -0.0010016200000000 ] - [ -0.0028646100000000, 0.0020701400000000, -0.0013735300000000 ] - [ -0.0102875800000000, 0.0015465800000000, 0.0184618200000000 ] - [ -0.0028407600000000, 0.0019069800000000, 0.0016653200000000 ] - [ -0.0131232400000000, -0.0084651300000000, -0.0050108600000000 ] - [ -0.0026147900000000, 0.0024088800000000, -0.0009686800000000 ] - [ -0.0101892000000000, -0.0015277400000000, -0.0183589600000000 ] - [ -0.0026818000000000, -0.0019096000000000, -0.0016821500000000 ] - [ -0.0129553800000000, 0.0084385600000000, 0.0049687300000000 ] - [ -0.0024567400000000, -0.0024089500000000, 0.0009324100000000 ] - [ -0.0134611800000000, 0.0082353500000000, -0.0067812400000000 ] - [ -0.0092618400000000, -0.0180625200000000, -0.0058039500000000 ] - [ -0.0035703800000000, 0.0007742800000000, 0.0009678300000000 ] - [ -0.0030229600000000, -0.0020705000000000, 0.0013466200000000 ] - [ 0.2160512300000000, -0.0536230000000000, 0.0371981400000000 ] - [ 0.0037543500000000, -0.0008590200000000, -0.0011670600000000 ] - [ 0.0050256300000000, -0.0014085300000000, 0.0019752000000000 ] - [ 0.0018211000000000, -0.0003959500000000, 0.0003044100000000 ] - [ 0.0074021200000000, -0.0057577300000000, -0.0134204700000000 ] - [ 0.0035041700000000, 0.0019548800000000, -0.0023375200000000 ] - [ 0.0090241400000000, -0.0130116700000000, 0.0050379400000000 ] - [ 0.0036935700000000, 0.0018363500000000, 0.0012109600000000 ] - [ 0.0076843100000000, 0.0057045200000000, 0.0134049000000000 ] - [ 0.0037384000000000, -0.0019433000000000, 0.0022995300000000 ] - [ 0.0092555000000000, 0.0130299500000000, -0.0050610900000000 ] - [ 0.0039230700000000, -0.0018359600000000, -0.0012364000000000 ] - [ 0.1998956800000000, 0.0482028900000000, -0.0334043400000000 ] - [ 0.0035704900000000, 0.0008849100000000, 0.0011286500000000 ] - [ 0.0048356600000000, 0.0014114300000000, -0.0020303700000000 ] - [ 0.0016434300000000, 0.0004084000000000, -0.0003398800000000 ] - [ -0.6322604800000000, 0.0057414600000000, -0.0038583800000000 ] - [ -0.0039373100000000, 0.0000109200000000, 0.0000321300000000 ] - [ -0.0057178500000000, 0.0000152200000000, 0.0000338200000000 ] - [ -0.0018670600000000, 0.0000118200000000, 0.0000325800000000 ] - [ -0.0096638100000000, 0.0000157800000000, 0.0000474600000000 ] - [ -0.0042347900000000, -0.0000402300000000, 0.0000467300000000 ] - [ -0.0096639500000000, -0.0000038900000000, 0.0000134100000000 ] - [ -0.0042348300000000, -0.0000395300000000, 0.0000097600000000 ] - [ 0.0610196800000000, 0.0230061700000000, -0.0152995400000000 ] - [ 0.0011470500000000, -0.0037624400000000, -0.0004384600000000 ] - [ 0.0014125300000000, 0.0020123200000000, 0.0015372900000000 ] - [ 0.0003211100000000, -0.0006306100000000, -0.0000767300000000 ] - [ 0.0017634600000000, 0.0044678800000000, -0.0016717000000000 ] - [ 0.0010676600000000, -0.0033694800000000, -0.0021239000000000 ] - [ 0.0011178000000000, 0.0020503700000000, 0.0026703600000000 ] - [ 0.0006672500000000, -0.0020316700000000, 0.0033949800000000 ] - [ 0.0017900400000000, -0.0044015300000000, 0.0016795400000000 ] - [ 0.0010694000000000, 0.0034635600000000, 0.0021463500000000 ] - [ 0.0011391500000000, -0.0019751900000000, -0.0026803800000000 ] - [ 0.0006739600000000, 0.0021271100000000, -0.0034143300000000 ] - [ 0.0597012700000000, -0.0226386200000000, 0.0150076300000000 ] - [ 0.0011201700000000, 0.0036466800000000, 0.0004361500000000 ] - [ 0.0013895900000000, -0.0020796500000000, -0.0015212000000000 ] - [ 0.0002979700000000, 0.0005495900000000, 0.0000785500000000 ] - [ 0.0138623200000000, 0.0000124300000000, 0.0000328100000000 ] - [ 0.0138625900000000, 0.0000513500000000, 0.0000459500000000 ] - [ 0.0034992100000000, 0.0000104200000000, 0.0000328900000000 ] - [ 0.0034992100000000, 0.0000131600000000, 0.0000321800000000 ] - [ 0.0135925000000000, -0.0000256800000000, -0.0000009300000000 ] - [ 0.0031033100000000, -0.0000118500000000, 0.0000298700000000 ] - [ 0.0135923800000000, -0.0000126700000000, 0.0000349100000000 ] - [ 0.0031033600000000, -0.0000127000000000, 0.0000336900000000 ] - [ 0.0289484700000000, 0.0387842000000000, 0.0049934300000000 ] - [ -0.0010795700000000, -0.0039006500000000, 0.0002595800000000 ] - [ -0.0005679700000000, 0.0020639300000000, -0.0021794300000000 ] - [ -0.0006421100000000, -0.0008954200000000, 0.0000379200000000 ] - [ 0.0231964600000000, -0.0113832000000000, 0.0368776400000000 ] - [ -0.0006398600000000, -0.0000810800000000, 0.0003419600000000 ] - [ 0.0003545800000000, -0.0008926000000000, -0.0069088800000000 ] - [ -0.0005618900000000, -0.0000019800000000, -0.0007026200000000 ] - [ 0.0231451700000000, 0.0112853100000000, -0.0364980100000000 ] - [ -0.0005999900000000, 0.0001468000000000, -0.0003401600000000 ] - [ 0.0004311600000000, 0.0009615200000000, 0.0069028600000000 ] - [ -0.0005209000000000, 0.0000675100000000, 0.0007003700000000 ] - [ 0.0290876000000000, -0.0393285900000000, -0.0050603000000000 ] - [ -0.0011424900000000, 0.0038320400000000, -0.0002676300000000 ] - [ -0.0006048300000000, -0.0021513200000000, 0.0022020900000000 ] - [ -0.0006833900000000, 0.0008240600000000, -0.0000452200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0029798300000000, -0.0060441000000000, 0.0054267400000000 ] - [ 0.0021373600000000, -0.0024612500000000, -0.0010494000000000 ] - [ -0.0001564600000000, -0.0002354100000000, -0.0009705600000000 ] - [ 0.0003013400000000, 0.0005759900000000, 0.0008134500000000 ] - [ 0.0000422000000000, 0.0023668900000000, 0.0040650400000000 ] - [ -0.0002713900000000, -0.0024824600000000, -0.0010816000000000 ] - [ 0.0000457100000000, 0.0038072900000000, -0.0005608500000000 ] - [ -0.0003745500000000, -0.0023290000000000, 0.0001908400000000 ] - [ -0.0000422000000000, 0.0023668900000000, 0.0040650400000000 ] - [ 0.0002713900000000, -0.0024824600000000, -0.0010816000000000 ] - [ -0.0000457100000000, 0.0038072900000000, -0.0005608500000000 ] - [ 0.0003745500000000, -0.0023290000000000, 0.0001908400000000 ] - [ 0.0029798300000000, -0.0060441000000000, 0.0054267400000000 ] - [ -0.0021373600000000, -0.0024612500000000, -0.0010494000000000 ] - [ 0.0001564600000000, -0.0002354100000000, -0.0009705600000000 ] - [ -0.0003013400000000, 0.0005759900000000, 0.0008134500000000 ] - [ -0.0482722800000000, 0.0554145500000000, -0.0144682800000000 ] - [ -0.0005172000000000, -0.0041468300000000, 0.0001090200000000 ] - [ -0.0001121400000000, 0.0015966400000000, 0.0000425400000000 ] - [ -0.0002177400000000, -0.0017394600000000, 0.0001809900000000 ] - [ -0.0009581700000000, 0.0013596700000000, -0.0078033700000000 ] - [ 0.0029290100000000, -0.0029441900000000, 0.0017117100000000 ] - [ -0.0027509900000000, 0.0013811200000000, 0.0021634000000000 ] - [ 0.0028053500000000, -0.0023295200000000, -0.0011908800000000 ] - [ 0.0009581700000000, 0.0013596700000000, -0.0078033700000000 ] - [ -0.0029290100000000, -0.0029441900000000, 0.0017117100000000 ] - [ 0.0027509900000000, 0.0013811200000000, 0.0021634000000000 ] - [ -0.0028053500000000, -0.0023295200000000, -0.0011908800000000 ] - [ 0.0482722800000000, 0.0554145500000000, -0.0144682800000000 ] - [ 0.0005172000000000, -0.0041468300000000, 0.0001090200000000 ] - [ 0.0001121400000000, 0.0015966400000000, 0.0000425400000000 ] - [ 0.0002177400000000, -0.0017394600000000, 0.0001809900000000 ] - [ 0.0000000000000000, -0.1327176900000000, 0.0300633100000000 ] - [ 0.0000000000000000, 0.0018637100000000, -0.0000422000000000 ] - [ 0.0000000000000000, -0.0009256200000000, 0.0000569300000000 ] - [ 0.0000000000000000, 0.0009714900000000, 0.0000071000000000 ] - [ 0.0000000000000000, 0.0010972600000000, 0.0033884300000000 ] - [ 0.0000000000000000, 0.0037321300000000, -0.0025985500000000 ] - [ 0.0000000000000000, 0.0011018800000000, -0.0032602800000000 ] - [ 0.0000000000000000, 0.0037300300000000, 0.0032980800000000 ] - [ 0.0157062800000000, -0.0041381600000000, -0.0023799000000000 ] - [ 0.0007455900000000, 0.0038053600000000, 0.0001652100000000 ] - [ -0.0003488400000000, -0.0012609300000000, -0.0002496000000000 ] - [ 0.0003744300000000, 0.0010241300000000, -0.0000170800000000 ] - [ 0.0002700800000000, 0.0011779900000000, -0.0016997400000000 ] - [ -0.0009140600000000, -0.0005246300000000, 0.0011377000000000 ] - [ 0.0007260000000000, 0.0011816100000000, 0.0018683700000000 ] - [ -0.0004779100000000, -0.0002384800000000, -0.0009408300000000 ] - [ -0.0002700800000000, 0.0011779900000000, -0.0016997400000000 ] - [ 0.0009140600000000, -0.0005246300000000, 0.0011377000000000 ] - [ -0.0007260000000000, 0.0011816100000000, 0.0018683700000000 ] - [ 0.0004779100000000, -0.0002384800000000, -0.0009408300000000 ] - [ -0.0157062800000000, -0.0041381600000000, -0.0023799000000000 ] - [ -0.0007455900000000, 0.0038053600000000, 0.0001652100000000 ] - [ 0.0003488400000000, -0.0012609300000000, -0.0002496000000000 ] - [ -0.0003744300000000, 0.0010241300000000, -0.0000170800000000 ] - [ 0.0000000000000000, 0.0012931700000000, -0.0010088100000000 ] - [ 0.0000000000000000, 0.0012883300000000, 0.0001502700000000 ] - [ 0.0000000000000000, -0.0000155900000000, 0.0002799600000000 ] - [ 0.0000000000000000, -0.0000193900000000, -0.0002230700000000 ] - [ 0.0000000000000000, -0.0012284700000000, -0.0019111200000000 ] - [ 0.0000000000000000, 0.0009308000000000, 0.0003522400000000 ] - [ 0.0000000000000000, -0.0012337100000000, 0.0001992200000000 ] - [ 0.0000000000000000, 0.0009315900000000, -0.0000657600000000 ] - [ 0.0297925800000000, 0.0218870600000000, 0.0037582200000000 ] - [ -0.0006500600000000, 0.0026931300000000, 0.0000019900000000 ] - [ 0.0002976600000000, -0.0008637500000000, -0.0005225600000000 ] - [ -0.0004109500000000, 0.0006152500000000, 0.0005649400000000 ] - [ -0.0052322600000000, -0.0087028900000000, -0.0040190500000000 ] - [ 0.0008706200000000, 0.0019152000000000, -0.0000805600000000 ] - [ -0.0007553400000000, -0.0027705600000000, 0.0006520200000000 ] - [ 0.0009607800000000, 0.0020097600000000, -0.0001608100000000 ] - [ 0.0052322600000000, -0.0087028900000000, -0.0040190500000000 ] - [ -0.0008706200000000, 0.0019152000000000, -0.0000805600000000 ] - [ 0.0007553400000000, -0.0027705600000000, 0.0006520200000000 ] - [ -0.0009607800000000, 0.0020097600000000, -0.0001608100000000 ] - [ -0.0297925800000000, 0.0218870600000000, 0.0037582200000000 ] - [ 0.0006500600000000, 0.0026931300000000, 0.0000019900000000 ] - [ -0.0002976600000000, -0.0008637500000000, -0.0005225600000000 ] - [ 0.0004109500000000, 0.0006152500000000, 0.0005649400000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0031362500000000, 0.0060567400000000, -0.0054836700000000 ] - [ -0.0019569900000000, 0.0024999800000000, 0.0010248300000000 ] - [ 0.0003215900000000, 0.0002350300000000, 0.0009443400000000 ] - [ -0.0001329600000000, -0.0005567000000000, -0.0008446800000000 ] - [ -0.0002063200000000, -0.0023708800000000, -0.0041146900000000 ] - [ 0.0001038200000000, 0.0024739100000000, 0.0010515400000000 ] - [ -0.0002024400000000, -0.0037719800000000, 0.0005404600000000 ] - [ 0.0002069400000000, 0.0023163600000000, -0.0002223000000000 ] - [ 0.0002063200000000, -0.0023708800000000, -0.0041146900000000 ] - [ -0.0001038200000000, 0.0024739100000000, 0.0010515400000000 ] - [ 0.0002024400000000, -0.0037719800000000, 0.0005404600000000 ] - [ -0.0002069400000000, 0.0023163600000000, -0.0002223000000000 ] - [ -0.0031362500000000, 0.0060567400000000, -0.0054836700000000 ] - [ 0.0019569900000000, 0.0024999800000000, 0.0010248300000000 ] - [ -0.0003215900000000, 0.0002350300000000, 0.0009443400000000 ] - [ 0.0001329600000000, -0.0005567000000000, -0.0008446800000000 ] - [ 0.0487740100000000, -0.0543197400000000, 0.0144795300000000 ] - [ 0.0006798300000000, 0.0041499100000000, -0.0001443300000000 ] - [ 0.0002747300000000, -0.0015878900000000, -0.0000728900000000 ] - [ 0.0003797700000000, 0.0017474300000000, -0.0002097900000000 ] - [ 0.0007910300000000, -0.0013890600000000, 0.0077814700000000 ] - [ -0.0030734400000000, 0.0029355400000000, -0.0017366300000000 ] - [ 0.0026091600000000, -0.0014403700000000, -0.0021895900000000 ] - [ -0.0029477200000000, 0.0023214500000000, 0.0011534300000000 ] - [ -0.0007910300000000, -0.0013890600000000, 0.0077814700000000 ] - [ 0.0030734400000000, 0.0029355400000000, -0.0017366300000000 ] - [ -0.0026091600000000, -0.0014403700000000, -0.0021895900000000 ] - [ 0.0029477200000000, 0.0023214500000000, 0.0011534300000000 ] - [ -0.0487740100000000, -0.0543197400000000, 0.0144795300000000 ] - [ -0.0006798300000000, 0.0041499100000000, -0.0001443300000000 ] - [ -0.0002747300000000, -0.0015878900000000, -0.0000728900000000 ] - [ -0.0003797700000000, 0.0017474300000000, -0.0002097900000000 ] - [ 0.0000000000000000, 0.1309137500000000, -0.0296047700000000 ] - [ 0.0000000000000000, -0.0018368000000000, 0.0001071400000000 ] - [ 0.0000000000000000, 0.0009503900000000, 0.0000047400000000 ] - [ 0.0000000000000000, -0.0009450200000000, 0.0000560500000000 ] - [ 0.0000000000000000, -0.0011449900000000, -0.0033553400000000 ] - [ 0.0000000000000000, -0.0037173600000000, 0.0026217600000000 ] - [ 0.0000000000000000, -0.0011403600000000, 0.0033671500000000 ] - [ 0.0000000000000000, -0.0037195500000000, -0.0031935600000000 ] - [ -0.0156203100000000, 0.0040367400000000, 0.0023615600000000 ] - [ -0.0007192600000000, -0.0038781900000000, -0.0001646700000000 ] - [ 0.0003759300000000, 0.0011779700000000, 0.0002425300000000 ] - [ -0.0003454200000000, -0.0010965000000000, 0.0000157300000000 ] - [ -0.0002949400000000, -0.0010915100000000, 0.0017061300000000 ] - [ 0.0008731600000000, 0.0005866700000000, -0.0011371800000000 ] - [ -0.0007539900000000, -0.0011049800000000, -0.0018768200000000 ] - [ 0.0004462100000000, 0.0003045700000000, 0.0009423300000000 ] - [ 0.0002949400000000, -0.0010915100000000, 0.0017061300000000 ] - [ -0.0008731600000000, 0.0005866700000000, -0.0011371800000000 ] - [ 0.0007539900000000, -0.0011049800000000, -0.0018768200000000 ] - [ -0.0004462100000000, 0.0003045700000000, 0.0009423300000000 ] - [ 0.0156203100000000, 0.0040367400000000, 0.0023615600000000 ] - [ 0.0007192600000000, -0.0038781900000000, -0.0001646700000000 ] - [ -0.0003759300000000, 0.0011779700000000, 0.0002425300000000 ] - [ 0.0003454200000000, -0.0010965000000000, 0.0000157300000000 ] - [ 0.0000000000000000, -0.0012705700000000, 0.0010850000000000 ] - [ 0.0000000000000000, -0.0012744300000000, -0.0000888500000000 ] - [ 0.0000000000000000, 0.0000445300000000, -0.0002179400000000 ] - [ 0.0000000000000000, 0.0000408900000000, 0.0002871000000000 ] - [ 0.0000000000000000, 0.0012021300000000, 0.0019808900000000 ] - [ 0.0000000000000000, -0.0009570400000000, -0.0002897900000000 ] - [ 0.0000000000000000, 0.0011970800000000, -0.0001393800000000 ] - [ 0.0000000000000000, -0.0009564000000000, 0.0001291800000000 ] - [ -0.0302508500000000, -0.0222099100000000, -0.0038715600000000 ] - [ 0.0006583300000000, -0.0027606800000000, -0.0000045300000000 ] - [ -0.0002709600000000, 0.0007990700000000, 0.0005140900000000 ] - [ 0.0004321100000000, -0.0006945600000000, -0.0005624800000000 ] - [ 0.0051159800000000, 0.0088529500000000, 0.0039083900000000 ] - [ -0.0008937500000000, -0.0018373500000000, 0.0000815500000000 ] - [ 0.0007222300000000, 0.0028547000000000, -0.0006452600000000 ] - [ -0.0009847600000000, -0.0019318400000000, 0.0001584400000000 ] - [ -0.0051159800000000, 0.0088529500000000, 0.0039083900000000 ] - [ 0.0008937500000000, -0.0018373500000000, 0.0000815500000000 ] - [ -0.0007222300000000, 0.0028547000000000, -0.0006452600000000 ] - [ 0.0009847600000000, -0.0019318400000000, 0.0001584400000000 ] - [ 0.0302508500000000, -0.0222099100000000, -0.0038715600000000 ] - [ -0.0006583300000000, -0.0027606800000000, -0.0000045300000000 ] - [ 0.0002709600000000, 0.0007990700000000, 0.0005140900000000 ] - [ -0.0004321100000000, -0.0006945600000000, -0.0005624800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010339000000000, -0.0010740100000000, 0.0038703400000000 ] - [ 0.0005519000000000, 0.0014696700000000, 0.0034047500000000 ] - [ 0.0003975200000000, 0.0006767700000000, -0.0018629700000000 ] - [ 0.0000456900000000, -0.0007388900000000, -0.0020111700000000 ] - [ 0.0026993000000000, 0.0014784600000000, -0.0004410900000000 ] - [ 0.0001462100000000, -0.0001909000000000, 0.0000892800000000 ] - [ -0.0034974900000000, -0.0079248100000000, -0.0029268200000000 ] - [ -0.0002566500000000, 0.0006808800000000, -0.0007085600000000 ] - [ -0.0026993000000000, 0.0014784600000000, -0.0004410900000000 ] - [ -0.0001462100000000, -0.0001909000000000, 0.0000892800000000 ] - [ 0.0034974900000000, -0.0079248100000000, -0.0029268200000000 ] - [ 0.0002566500000000, 0.0006808800000000, -0.0007085600000000 ] - [ 0.0010339000000000, -0.0010740100000000, 0.0038703400000000 ] - [ -0.0005519000000000, 0.0014696700000000, 0.0034047500000000 ] - [ -0.0003975200000000, 0.0006767700000000, -0.0018629700000000 ] - [ -0.0000456900000000, -0.0007388900000000, -0.0020111700000000 ] - [ 0.0323494500000000, -0.0126133400000000, 0.0437575600000000 ] - [ -0.0000963700000000, 0.0002191900000000, 0.0015240400000000 ] - [ 0.0000023100000000, 0.0000466900000000, -0.0057536000000000 ] - [ 0.0002490600000000, -0.0000052300000000, -0.0013093800000000 ] - [ -0.0046513100000000, -0.0041738200000000, -0.0014165000000000 ] - [ -0.0024488300000000, 0.0017181000000000, 0.0000776900000000 ] - [ 0.0003754700000000, 0.0072952200000000, -0.0039042600000000 ] - [ 0.0012068000000000, -0.0014280800000000, -0.0009598400000000 ] - [ 0.0046513100000000, -0.0041738200000000, -0.0014165000000000 ] - [ 0.0024488300000000, 0.0017181000000000, 0.0000776900000000 ] - [ -0.0003754700000000, 0.0072952200000000, -0.0039042600000000 ] - [ -0.0012068000000000, -0.0014280800000000, -0.0009598400000000 ] - [ -0.0323494500000000, -0.0126133400000000, 0.0437575600000000 ] - [ 0.0000963700000000, 0.0002191900000000, 0.0015240400000000 ] - [ -0.0000023100000000, 0.0000466900000000, -0.0057536000000000 ] - [ -0.0002490600000000, -0.0000052300000000, -0.0013093800000000 ] - [ 0.0000000000000000, 0.0296122800000000, -0.1073273000000000 ] - [ 0.0000000000000000, -0.0000612400000000, -0.0006583100000000 ] - [ 0.0000000000000000, 0.0000381200000000, 0.0024527300000000 ] - [ 0.0000000000000000, -0.0000122100000000, 0.0007453900000000 ] - [ 0.0000000000000000, 0.0032683800000000, 0.0022374200000000 ] - [ 0.0000000000000000, -0.0032368100000000, 0.0014968200000000 ] - [ 0.0000000000000000, -0.0033951700000000, 0.0022572000000000 ] - [ 0.0000000000000000, 0.0026117200000000, 0.0015122500000000 ] - [ -0.0091447800000000, -0.0023006800000000, -0.0066927300000000 ] - [ -0.0000147400000000, 0.0006523200000000, -0.0005770400000000 ] - [ -0.0000860100000000, 0.0010250400000000, 0.0029599700000000 ] - [ -0.0000609100000000, -0.0002088100000000, 0.0005830600000000 ] - [ -0.0011716500000000, -0.0020793200000000, -0.0011456400000000 ] - [ -0.0003052200000000, 0.0019269700000000, -0.0012424600000000 ] - [ 0.0006861800000000, 0.0004793200000000, 0.0007922100000000 ] - [ 0.0005083100000000, -0.0003984700000000, 0.0010719400000000 ] - [ 0.0011716500000000, -0.0020793200000000, -0.0011456400000000 ] - [ 0.0003052200000000, 0.0019269700000000, -0.0012424600000000 ] - [ -0.0006861800000000, 0.0004793200000000, 0.0007922100000000 ] - [ -0.0005083100000000, -0.0003984700000000, 0.0010719400000000 ] - [ 0.0091447800000000, -0.0023006800000000, -0.0066927300000000 ] - [ 0.0000147400000000, 0.0006523200000000, -0.0005770400000000 ] - [ 0.0000860100000000, 0.0010250400000000, 0.0029599700000000 ] - [ 0.0000609100000000, -0.0002088100000000, 0.0005830600000000 ] - [ 0.0000000000000000, 0.0001358700000000, -0.0010308200000000 ] - [ 0.0000000000000000, -0.0010379100000000, -0.0010292700000000 ] - [ 0.0000000000000000, -0.0002435900000000, 0.0008082500000000 ] - [ 0.0000000000000000, 0.0002619000000000, 0.0008079900000000 ] - [ 0.0000000000000000, -0.0001818100000000, 0.0002869200000000 ] - [ 0.0000000000000000, 0.0000845000000000, 0.0000972500000000 ] - [ 0.0000000000000000, 0.0019380200000000, 0.0002749300000000 ] - [ 0.0000000000000000, -0.0003339000000000, 0.0000944500000000 ] - [ 0.0092240300000000, 0.0077094200000000, -0.0086894200000000 ] - [ 0.0002526000000000, -0.0005121900000000, -0.0009530600000000 ] - [ -0.0003368400000000, -0.0005000900000000, 0.0034777500000000 ] - [ -0.0001094600000000, 0.0002742100000000, 0.0009496000000000 ] - [ 0.0290508300000000, -0.0068751400000000, 0.0216313800000000 ] - [ 0.0000761800000000, 0.0003165200000000, -0.0005621400000000 ] - [ -0.0031752700000000, 0.0008037300000000, 0.0049513400000000 ] - [ -0.0003829300000000, -0.0004728300000000, 0.0005028200000000 ] - [ -0.0290508300000000, -0.0068751400000000, 0.0216313800000000 ] - [ -0.0000761800000000, 0.0003165200000000, -0.0005621400000000 ] - [ 0.0031752700000000, 0.0008037300000000, 0.0049513400000000 ] - [ 0.0003829300000000, -0.0004728300000000, 0.0005028200000000 ] - [ -0.0092240300000000, 0.0077094200000000, -0.0086894200000000 ] - [ -0.0002526000000000, -0.0005121900000000, -0.0009530600000000 ] - [ 0.0003368400000000, -0.0005000900000000, 0.0034777500000000 ] - [ 0.0001094600000000, 0.0002742100000000, 0.0009496000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011787300000000, 0.0010476200000000, -0.0038605500000000 ] - [ -0.0003843900000000, -0.0014408900000000, -0.0034230500000000 ] - [ -0.0002300500000000, -0.0006623100000000, 0.0018255200000000 ] - [ 0.0001223900000000, 0.0007430900000000, 0.0019762200000000 ] - [ -0.0028840200000000, -0.0014953000000000, 0.0003652200000000 ] - [ -0.0003140800000000, 0.0001776200000000, -0.0001324700000000 ] - [ 0.0033355600000000, 0.0078963800000000, 0.0029072300000000 ] - [ 0.0000896900000000, -0.0006929500000000, 0.0006797100000000 ] - [ 0.0028840200000000, -0.0014953000000000, 0.0003652200000000 ] - [ 0.0003140800000000, 0.0001776200000000, -0.0001324700000000 ] - [ -0.0033355600000000, 0.0078963800000000, 0.0029072300000000 ] - [ -0.0000896900000000, -0.0006929500000000, 0.0006797100000000 ] - [ -0.0011787300000000, 0.0010476200000000, -0.0038605500000000 ] - [ 0.0003843900000000, -0.0014408900000000, -0.0034230500000000 ] - [ 0.0002300500000000, -0.0006623100000000, 0.0018255200000000 ] - [ -0.0001223900000000, 0.0007430900000000, 0.0019762200000000 ] - [ -0.0326308700000000, 0.0128487500000000, -0.0447654900000000 ] - [ 0.0002575100000000, -0.0002157600000000, -0.0015516400000000 ] - [ 0.0001626500000000, -0.0000372600000000, 0.0057379700000000 ] - [ -0.0000873200000000, 0.0000121900000000, 0.0012764800000000 ] - [ 0.0045410300000000, 0.0041968900000000, 0.0013364800000000 ] - [ 0.0023019200000000, -0.0017349100000000, -0.0001186500000000 ] - [ -0.0005359100000000, -0.0072949900000000, 0.0038759700000000 ] - [ -0.0013628600000000, 0.0014166000000000, 0.0009303000000000 ] - [ -0.0045410300000000, 0.0041968900000000, 0.0013364800000000 ] - [ -0.0023019200000000, -0.0017349100000000, -0.0001186500000000 ] - [ 0.0005359100000000, -0.0072949900000000, 0.0038759700000000 ] - [ 0.0013628600000000, 0.0014166000000000, 0.0009303000000000 ] - [ 0.0326308700000000, 0.0128487500000000, -0.0447654900000000 ] - [ -0.0002575100000000, -0.0002157600000000, -0.0015516400000000 ] - [ -0.0001626500000000, -0.0000372600000000, 0.0057379700000000 ] - [ 0.0000873200000000, 0.0000121900000000, 0.0012764800000000 ] - [ 0.0000000000000000, -0.0300486000000000, 0.1088947600000000 ] - [ 0.0000000000000000, 0.0000874500000000, 0.0007220300000000 ] - [ 0.0000000000000000, -0.0000144300000000, -0.0023945200000000 ] - [ 0.0000000000000000, 0.0000363800000000, -0.0006820900000000 ] - [ 0.0000000000000000, -0.0033578700000000, -0.0022000800000000 ] - [ 0.0000000000000000, 0.0032556800000000, -0.0014510500000000 ] - [ 0.0000000000000000, 0.0033483800000000, -0.0021808700000000 ] - [ 0.0000000000000000, -0.0026083500000000, -0.0014359100000000 ] - [ 0.0091567800000000, 0.0022221100000000, 0.0067415500000000 ] - [ 0.0000437600000000, -0.0007130500000000, 0.0005770600000000 ] - [ 0.0001159800000000, -0.0010958300000000, -0.0029643000000000 ] - [ 0.0000898800000000, 0.0001335500000000, -0.0005851600000000 ] - [ 0.0011409300000000, 0.0021523700000000, 0.0011319100000000 ] - [ 0.0002760300000000, -0.0018497700000000, 0.0012323900000000 ] - [ -0.0007155500000000, -0.0004033300000000, -0.0007789800000000 ] - [ -0.0005387900000000, 0.0004722200000000, -0.0010665300000000 ] - [ -0.0011409300000000, 0.0021523700000000, 0.0011319100000000 ] - [ -0.0002760300000000, -0.0018497700000000, 0.0012323900000000 ] - [ 0.0007155500000000, -0.0004033300000000, -0.0007789800000000 ] - [ 0.0005387900000000, 0.0004722200000000, -0.0010665300000000 ] - [ -0.0091567800000000, 0.0022221100000000, 0.0067415500000000 ] - [ -0.0000437600000000, -0.0007130500000000, 0.0005770600000000 ] - [ -0.0001159800000000, -0.0010958300000000, -0.0029643000000000 ] - [ -0.0000898800000000, 0.0001335500000000, -0.0005851600000000 ] - [ 0.0000000000000000, -0.0001035200000000, 0.0010875900000000 ] - [ 0.0000000000000000, 0.0010551000000000, 0.0010891600000000 ] - [ 0.0000000000000000, 0.0002661400000000, -0.0007430600000000 ] - [ 0.0000000000000000, -0.0002363200000000, -0.0007433300000000 ] - [ 0.0000000000000000, 0.0001577300000000, -0.0002064100000000 ] - [ 0.0000000000000000, -0.0001096300000000, -0.0000306000000000 ] - [ 0.0000000000000000, -0.0019536200000000, -0.0002187700000000 ] - [ 0.0000000000000000, 0.0003089700000000, -0.0000334400000000 ] - [ -0.0090746000000000, -0.0076538700000000, 0.0087633900000000 ] - [ -0.0002299900000000, 0.0004337500000000, 0.0009552500000000 ] - [ 0.0003656700000000, 0.0004211800000000, -0.0034854100000000 ] - [ 0.0001356200000000, -0.0003488200000000, -0.0009513500000000 ] - [ -0.0286226800000000, 0.0068582600000000, -0.0214120000000000 ] - [ -0.0001014800000000, -0.0002384300000000, 0.0005576000000000 ] - [ 0.0032214900000000, -0.0007492200000000, -0.0050100800000000 ] - [ 0.0003607500000000, 0.0005523700000000, -0.0005013300000000 ] - [ 0.0286226800000000, 0.0068582600000000, -0.0214120000000000 ] - [ 0.0001014800000000, -0.0002384300000000, 0.0005576000000000 ] - [ -0.0032214900000000, -0.0007492200000000, -0.0050100800000000 ] - [ -0.0003607500000000, 0.0005523700000000, -0.0005013300000000 ] - [ 0.0090746000000000, -0.0076538700000000, 0.0087633900000000 ] - [ 0.0002299900000000, 0.0004337500000000, 0.0009552500000000 ] - [ -0.0003656700000000, 0.0004211800000000, -0.0034854100000000 ] - [ -0.0001356200000000, -0.0003488200000000, -0.0009513500000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011724700000000, -0.0014746800000000, 0.0004652300000000 ] - [ -0.0150266400000000, 0.0059507800000000, -0.0020012700000000 ] - [ -0.0003497800000000, -0.0000125000000000, 0.0001527100000000 ] - [ -0.0004897100000000, -0.0009195000000000, 0.0015310200000000 ] - [ 0.0454534500000000, 0.0104772000000000, -0.0134789000000000 ] - [ 0.0011951100000000, -0.0014953300000000, -0.0006903100000000 ] - [ 0.0053224900000000, 0.0027025900000000, 0.0010251800000000 ] - [ 0.0010652400000000, -0.0014850300000000, 0.0002394900000000 ] - [ -0.0136413000000000, -0.0022011300000000, -0.0032073400000000 ] - [ -0.0001411800000000, -0.0009932000000000, 0.0000880000000000 ] - [ -0.0026463800000000, 0.0026065800000000, 0.0003289400000000 ] - [ -0.0001706800000000, -0.0011571200000000, -0.0000565500000000 ] - [ 0.0049433900000000, -0.0023323900000000, 0.0015398100000000 ] - [ 0.0409778500000000, 0.0099914100000000, -0.0086716300000000 ] - [ 0.0017071000000000, -0.0005979500000000, -0.0003101700000000 ] - [ 0.0000323600000000, 0.0000380500000000, 0.0019137600000000 ] - [ 0.0458460200000000, 0.0174351200000000, -0.0128878800000000 ] - [ -0.0011660300000000, -0.0001670700000000, 0.0014131400000000 ] - [ -0.0003781800000000, 0.0025744900000000, -0.0021651300000000 ] - [ 0.0000466000000000, -0.0007375200000000, -0.0000184300000000 ] - [ -0.0025072700000000, 0.0008213100000000, -0.0024275200000000 ] - [ -0.0030062500000000, -0.0002826100000000, 0.0008268100000000 ] - [ -0.0016657100000000, -0.0008134700000000, 0.0012188500000000 ] - [ -0.0021164000000000, -0.0005601200000000, -0.0001648800000000 ] - [ -0.0005042000000000, -0.0023868800000000, -0.0043244400000000 ] - [ 0.0026046100000000, 0.0001966700000000, -0.0022986500000000 ] - [ -0.0004394400000000, -0.0036352200000000, 0.0012925100000000 ] - [ 0.0006136400000000, -0.0002328400000000, 0.0007101400000000 ] - [ -0.0164356200000000, 0.0009769200000000, 0.0001217400000000 ] - [ -0.0016528800000000, -0.0020369300000000, -0.0003363000000000 ] - [ -0.0023786400000000, 0.0007921600000000, 0.0009622400000000 ] - [ -0.0006181700000000, -0.0006836000000000, 0.0001841500000000 ] - [ 0.0597736100000000, 0.0154455400000000, -0.0089842900000000 ] - [ 0.0011480000000000, 0.0007364900000000, 0.0000001400000000 ] - [ 0.0014039800000000, -0.0003485400000000, -0.0000665100000000 ] - [ 0.0003126000000000, 0.0003704000000000, -0.0000423800000000 ] - [ 0.0017781600000000, 0.0002683300000000, 0.0011847600000000 ] - [ 0.0010758300000000, -0.0008999300000000, 0.0003214600000000 ] - [ 0.0011295100000000, 0.0007254900000000, -0.0006655200000000 ] - [ 0.0006766400000000, -0.0004714400000000, -0.0004896600000000 ] - [ -0.2046194900000000, -0.0900844400000000, 0.0692446100000000 ] - [ -0.0008201500000000, 0.0009666300000000, 0.0001525100000000 ] - [ -0.0011513300000000, -0.0014370000000000, -0.0005836700000000 ] - [ -0.0001467300000000, 0.0005208800000000, 0.0000431500000000 ] - [ 0.0005128900000000, 0.0009326200000000, -0.0002306200000000 ] - [ 0.0021309100000000, -0.0010235700000000, 0.0024261300000000 ] - [ 0.0005128600000000, 0.0003417200000000, 0.0003257300000000 ] - [ 0.0021276200000000, 0.0017806700000000, -0.0005251200000000 ] - [ -0.0009742600000000, 0.0016896400000000, -0.0005803700000000 ] - [ -0.0057332500000000, -0.0028719400000000, -0.0021853900000000 ] - [ -0.0009743900000000, 0.0013139100000000, 0.0007616300000000 ] - [ -0.0057915000000000, 0.0022292600000000, -0.0042103900000000 ] - [ 0.0072829600000000, -0.0041150200000000, 0.0028597400000000 ] - [ 0.0001357400000000, 0.0012085100000000, 0.0000983200000000 ] - [ 0.0012712200000000, -0.0007170000000000, -0.0005266100000000 ] - [ 0.0000018900000000, 0.0003389100000000, -0.0000190900000000 ] - [ -0.0011106800000000, -0.0006474700000000, 0.0002733200000000 ] - [ 0.0291451600000000, 0.0302949600000000, 0.0092408100000000 ] - [ -0.0006641300000000, -0.0004099000000000, -0.0000899800000000 ] - [ -0.0005989100000000, 0.0002975400000000, -0.0003128100000000 ] - [ 0.0232254300000000, -0.0052681600000000, -0.0290183500000000 ] - [ -0.0006231100000000, 0.0008667500000000, -0.0000573400000000 ] - [ 0.0003944700000000, -0.0007472600000000, 0.0032480300000000 ] - [ -0.0005437200000000, 0.0009570800000000, 0.0004039800000000 ] - [ 0.0038216000000000, 0.0028396600000000, 0.0009248100000000 ] - [ 0.0038372900000000, 0.0012367900000000, -0.0013733100000000 ] - [ 0.0005512300000000, -0.0001463000000000, -0.0008488800000000 ] - [ 0.0005513500000000, 0.0005363300000000, -0.0001812700000000 ] - [ -0.0016029000000000, 0.0056503600000000, -0.0108281300000000 ] - [ -0.0000876300000000, 0.0005727300000000, -0.0003344200000000 ] - [ -0.0016185900000000, 0.0037560000000000, 0.0138239000000000 ] - [ -0.0000858300000000, 0.0007466500000000, 0.0002974500000000 ] - [ 0.0037238400000000, -0.0006835600000000, -0.0032675300000000 ] - [ 0.0003236900000000, 0.0006491100000000, 0.0001467200000000 ] - [ 0.0037330600000000, -0.0021653400000000, 0.0002193300000000 ] - [ 0.0003221600000000, 0.0006070300000000, -0.0003221700000000 ] - [ -0.0031281800000000, 0.0147848700000000, 0.0011942900000000 ] - [ -0.0030984000000000, -0.0123811500000000, -0.0012430500000000 ] - [ -0.0004176500000000, 0.0008950000000000, -0.0002597300000000 ] - [ -0.0004137700000000, 0.0004999800000000, -0.0009185400000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013453000000000, 0.0014999500000000, -0.0005029200000000 ] - [ 0.0152182700000000, -0.0059518000000000, 0.0019830000000000 ] - [ 0.0005197000000000, 0.0000263500000000, -0.0001844100000000 ] - [ 0.0006726300000000, 0.0009193300000000, -0.0015660300000000 ] - [ -0.0457443300000000, -0.0104684500000000, 0.0132257800000000 ] - [ -0.0013537100000000, 0.0015037400000000, 0.0006584600000000 ] - [ -0.0055063100000000, -0.0027580300000000, -0.0010754400000000 ] - [ -0.0012254800000000, 0.0014932000000000, -0.0002736600000000 ] - [ 0.0138530600000000, 0.0021936500000000, 0.0031939300000000 ] - [ 0.0003117800000000, 0.0009929400000000, -0.0001168000000000 ] - [ 0.0028218800000000, -0.0026353900000000, -0.0003723300000000 ] - [ 0.0003394800000000, 0.0011582500000000, 0.0000218900000000 ] - [ -0.0051202100000000, 0.0023683600000000, -0.0015767200000000 ] - [ -0.0412781900000000, -0.0097243400000000, 0.0087828800000000 ] - [ -0.0018728900000000, 0.0006123500000000, 0.0002787200000000 ] - [ -0.0001739400000000, -0.0000508700000000, -0.0020097400000000 ] - [ -0.0475567000000000, -0.0201168200000000, 0.0145157000000000 ] - [ 0.0013274400000000, 0.0002360000000000, -0.0014042000000000 ] - [ 0.0005355200000000, -0.0025737300000000, 0.0021126400000000 ] - [ 0.0001122600000000, 0.0007631100000000, -0.0000196300000000 ] - [ 0.0023452500000000, -0.0008230200000000, 0.0024181900000000 ] - [ 0.0028426500000000, 0.0002733600000000, -0.0008543700000000 ] - [ 0.0015031100000000, 0.0008198900000000, -0.0012627700000000 ] - [ 0.0019465200000000, 0.0005481500000000, 0.0001288700000000 ] - [ 0.0006665000000000, 0.0023821900000000, 0.0043316700000000 ] - [ -0.0024952100000000, -0.0001940200000000, 0.0022442400000000 ] - [ 0.0006049100000000, 0.0036340200000000, -0.0013387300000000 ] - [ -0.0004776700000000, 0.0002284100000000, -0.0007504300000000 ] - [ 0.0162789900000000, -0.0009760100000000, -0.0001484100000000 ] - [ 0.0014680200000000, 0.0020445100000000, 0.0003058100000000 ] - [ 0.0022102900000000, -0.0007886900000000, -0.0009945200000000 ] - [ 0.0004481900000000, 0.0006955100000000, -0.0002167300000000 ] - [ -0.0609445200000000, -0.0158864200000000, 0.0093206300000000 ] - [ -0.0011185300000000, -0.0007283400000000, 0.0000587100000000 ] - [ -0.0013974600000000, 0.0003759700000000, 0.0001356100000000 ] - [ -0.0003058400000000, -0.0003495700000000, 0.0001084000000000 ] - [ -0.0017745700000000, -0.0002965900000000, -0.0011279200000000 ] - [ -0.0010610300000000, 0.0008877200000000, -0.0002598500000000 ] - [ -0.0011267200000000, -0.0007542900000000, 0.0007363900000000 ] - [ -0.0006639000000000, 0.0004528300000000, 0.0005575400000000 ] - [ 0.2072634200000000, 0.0929481100000000, -0.0709331500000000 ] - [ 0.0008410000000000, -0.0010728000000000, -0.0001572200000000 ] - [ 0.0011817600000000, 0.0013795500000000, 0.0005985300000000 ] - [ 0.0001715200000000, -0.0006050800000000, -0.0000431200000000 ] - [ -0.0005440500000000, -0.0008667300000000, 0.0002348500000000 ] - [ -0.0021612400000000, 0.0011060200000000, -0.0024251500000000 ] - [ -0.0005441500000000, -0.0002718000000000, -0.0003285200000000 ] - [ -0.0021645800000000, -0.0017056100000000, 0.0005214600000000 ] - [ 0.0010058700000000, -0.0016283700000000, 0.0005838000000000 ] - [ 0.0058280100000000, 0.0029125100000000, 0.0021044300000000 ] - [ 0.0010058700000000, -0.0012461200000000, -0.0007690200000000 ] - [ 0.0057690300000000, -0.0022551200000000, 0.0044592500000000 ] - [ -0.0073343500000000, 0.0040633200000000, -0.0028812300000000 ] - [ -0.0001590900000000, -0.0012943500000000, -0.0000988200000000 ] - [ -0.0013013900000000, 0.0006512200000000, 0.0005341700000000 ] - [ -0.0000286600000000, -0.0004187200000000, 0.0000204700000000 ] - [ 0.0011117400000000, 0.0006604500000000, -0.0002091400000000 ] - [ -0.0288904100000000, -0.0297468100000000, -0.0090588900000000 ] - [ 0.0006621200000000, 0.0004329200000000, 0.0001552600000000 ] - [ 0.0005746000000000, -0.0002709800000000, 0.0003896600000000 ] - [ -0.0231160200000000, 0.0050810300000000, 0.0286537300000000 ] - [ 0.0006172800000000, -0.0008971700000000, 0.0001206000000000 ] - [ -0.0003909400000000, 0.0007302800000000, -0.0031476900000000 ] - [ 0.0005397500000000, -0.0009880500000000, -0.0003394500000000 ] - [ -0.0038212000000000, -0.0029475000000000, -0.0009372900000000 ] - [ -0.0038048200000000, -0.0013072600000000, 0.0013629300000000 ] - [ -0.0005251900000000, 0.0000698000000000, 0.0008534600000000 ] - [ -0.0005250700000000, -0.0006122000000000, 0.0001813400000000 ] - [ 0.0016537700000000, -0.0055637000000000, 0.0108568400000000 ] - [ 0.0000571600000000, -0.0005077200000000, 0.0003299200000000 ] - [ 0.0016380700000000, -0.0036987800000000, -0.0138524800000000 ] - [ 0.0000590100000000, -0.0006868000000000, -0.0002886900000000 ] - [ -0.0037214000000000, 0.0007556800000000, 0.0032986700000000 ] - [ -0.0002926000000000, -0.0005751900000000, -0.0001501000000000 ] - [ -0.0037116700000000, 0.0022438700000000, -0.0002247500000000 ] - [ -0.0002941700000000, -0.0005339200000000, 0.0003198000000000 ] - [ 0.0031797600000000, -0.0149217500000000, -0.0011933800000000 ] - [ 0.0032082100000000, 0.0121133100000000, 0.0011905900000000 ] - [ 0.0003923800000000, -0.0009724100000000, 0.0002700600000000 ] - [ 0.0003961300000000, -0.0005865700000000, 0.0009347700000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021650300000000, -0.0032293300000000, 0.0005510100000000 ] - [ -0.0169483300000000, 0.0099615200000000, -0.0020766700000000 ] - [ 0.0003595000000000, -0.0016252200000000, -0.0003596900000000 ] - [ -0.0010283500000000, 0.0021697000000000, -0.0002230200000000 ] - [ 0.0122004500000000, 0.0567701800000000, 0.0037479100000000 ] - [ -0.0000277000000000, -0.0057616500000000, 0.0003242800000000 ] - [ 0.0017345200000000, 0.0124855000000000, -0.0004173400000000 ] - [ -0.0002691000000000, -0.0052180400000000, -0.0003271900000000 ] - [ 0.0032780900000000, 0.0046653800000000, 0.0030517600000000 ] - [ -0.0002059200000000, -0.0027084300000000, 0.0004240800000000 ] - [ -0.0002067700000000, 0.0040851500000000, -0.0006482800000000 ] - [ -0.0001748900000000, -0.0026757000000000, -0.0004489500000000 ] - [ 0.0090681000000000, -0.0117734800000000, 0.0044573100000000 ] - [ 0.0115201500000000, 0.0684135200000000, 0.0107390300000000 ] - [ 0.0014495000000000, -0.0027436500000000, -0.0014679200000000 ] - [ -0.0030976500000000, 0.0037253800000000, 0.0049916000000000 ] - [ 0.0141147400000000, 0.0540221800000000, 0.0018231000000000 ] - [ 0.0021608100000000, -0.0137717600000000, -0.0070195800000000 ] - [ -0.0005933400000000, 0.0053606300000000, -0.0068165300000000 ] - [ 0.0005091600000000, -0.0031258000000000, 0.0009139300000000 ] - [ -0.0035210800000000, -0.0002419800000000, -0.0005051800000000 ] - [ 0.0017373500000000, 0.0000567000000000, 0.0021576200000000 ] - [ -0.0019356100000000, -0.0004342400000000, 0.0003084400000000 ] - [ 0.0002023200000000, -0.0007717800000000, -0.0009403400000000 ] - [ -0.0038221300000000, -0.0057422400000000, -0.0118338300000000 ] - [ 0.0050112200000000, -0.0021519500000000, 0.0100972700000000 ] - [ -0.0009880600000000, -0.0052736100000000, 0.0013293600000000 ] - [ 0.0052726300000000, -0.0029756100000000, -0.0019813300000000 ] - [ -0.0083279100000000, 0.0001859700000000, -0.0003213100000000 ] - [ 0.0016486100000000, -0.0023253400000000, -0.0005150700000000 ] - [ -0.0018337500000000, 0.0008789900000000, -0.0007119100000000 ] - [ 0.0003613400000000, -0.0012664400000000, 0.0003128400000000 ] - [ 0.0229469900000000, -0.0040178100000000, -0.0022470500000000 ] - [ -0.0037392600000000, 0.0038691600000000, 0.0007214100000000 ] - [ 0.0020451200000000, -0.0012077600000000, 0.0010973500000000 ] - [ -0.0005934300000000, 0.0010725200000000, -0.0001390900000000 ] - [ 0.0044267400000000, 0.0011321900000000, 0.0021403500000000 ] - [ -0.0034255300000000, -0.0005768100000000, -0.0018661600000000 ] - [ 0.0020110000000000, 0.0011348000000000, -0.0004072000000000 ] - [ -0.0020895600000000, -0.0002860200000000, 0.0004719600000000 ] - [ -0.0908947500000000, -0.3107348500000000, -0.0313427400000000 ] - [ 0.0010492700000000, 0.0104363900000000, 0.0006819300000000 ] - [ -0.0013943400000000, -0.0044512700000000, 0.0003853100000000 ] - [ 0.0005787100000000, 0.0025532000000000, 0.0003034300000000 ] - [ 0.0002954800000000, 0.0016878000000000, -0.0005694900000000 ] - [ 0.0017327000000000, -0.0026280100000000, 0.0029962800000000 ] - [ 0.0008878600000000, 0.0016898400000000, 0.0001583800000000 ] - [ -0.0010895200000000, -0.0026365000000000, -0.0006747500000000 ] - [ -0.0012668400000000, 0.0039067800000000, -0.0019915200000000 ] - [ -0.0022182400000000, 0.0043755300000000, 0.0217254100000000 ] - [ -0.0016460300000000, 0.0039153300000000, 0.0017480400000000 ] - [ 0.0028927100000000, 0.0043653600000000, -0.0289803700000000 ] - [ 0.0040684700000000, -0.0062026600000000, -0.0010767800000000 ] - [ -0.0012678000000000, 0.0026669300000000, -0.0001288700000000 ] - [ 0.0006690800000000, -0.0019091100000000, 0.0003847100000000 ] - [ -0.0003931700000000, 0.0013393400000000, 0.0002343600000000 ] - [ -0.0038516300000000, 0.0027389300000000, -0.0004417900000000 ] - [ 0.0392893500000000, 0.0221852300000000, 0.0077713000000000 ] - [ -0.0008580400000000, 0.0006721300000000, 0.0003458700000000 ] - [ 0.0021075800000000, -0.0008242800000000, -0.0004211800000000 ] - [ -0.0114763600000000, -0.0087494500000000, 0.0070130300000000 ] - [ -0.0001085100000000, 0.0018648800000000, -0.0002497700000000 ] - [ -0.0009210300000000, -0.0028287300000000, -0.0007455600000000 ] - [ -0.0000299800000000, 0.0019588500000000, 0.0005464100000000 ] - [ 0.0012968600000000, 0.0007111800000000, -0.0001809900000000 ] - [ 0.0029116000000000, 0.0006914900000000, -0.0014407700000000 ] - [ 0.0005882800000000, 0.0002094100000000, -0.0002340500000000 ] - [ -0.0000980400000000, 0.0002015300000000, 0.0005695700000000 ] - [ 0.0036950400000000, 0.0033900600000000, -0.0175372100000000 ] - [ 0.0007057900000000, 0.0031545400000000, 0.0015939900000000 ] - [ 0.0055682000000000, 0.0034022300000000, 0.0276641600000000 ] - [ 0.0005274400000000, 0.0031489800000000, -0.0020125400000000 ] - [ 0.0022246800000000, -0.0008501200000000, -0.0017665600000000 ] - [ -0.0005602300000000, 0.0011969200000000, 0.0007375000000000 ] - [ 0.0007156200000000, -0.0008402900000000, 0.0000677100000000 ] - [ -0.0005991500000000, 0.0011951000000000, -0.0004535500000000 ] - [ 0.0120339000000000, 0.0521415800000000, 0.0015926700000000 ] - [ -0.0150570000000000, 0.0533470400000000, 0.0046413300000000 ] - [ -0.0005571800000000, 0.0017154500000000, 0.0008405600000000 ] - [ -0.0009457400000000, 0.0017084200000000, -0.0001404200000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0020189200000000, 0.0032183800000000, -0.0005774800000000 ] - [ 0.0170652300000000, -0.0098828100000000, 0.0020593000000000 ] - [ -0.0001915500000000, 0.0016174500000000, 0.0003234600000000 ] - [ 0.0012031500000000, -0.0021396100000000, 0.0001732500000000 ] - [ -0.0123966400000000, -0.0565694900000000, -0.0033663000000000 ] - [ -0.0001539800000000, 0.0057340300000000, -0.0003184300000000 ] - [ -0.0019174000000000, -0.0124457800000000, 0.0003278100000000 ] - [ 0.0000873200000000, 0.0051937000000000, 0.0002799800000000 ] - [ -0.0029556600000000, -0.0046087600000000, -0.0030429200000000 ] - [ 0.0003633100000000, 0.0026872400000000, -0.0004455900000000 ] - [ 0.0003597700000000, -0.0040801500000000, 0.0006034500000000 ] - [ 0.0003365800000000, 0.0026545500000000, 0.0004092400000000 ] - [ -0.0092788200000000, 0.0117741500000000, -0.0045166500000000 ] - [ -0.0096423600000000, -0.0620780900000000, -0.0075890700000000 ] - [ -0.0016197300000000, 0.0027268100000000, 0.0014346800000000 ] - [ 0.0029157900000000, -0.0037047300000000, -0.0050820100000000 ] - [ -0.0167408700000000, -0.0561008900000000, -0.0002292000000000 ] - [ -0.0019902800000000, 0.0137190000000000, 0.0068972900000000 ] - [ 0.0007383200000000, -0.0053439000000000, 0.0067219900000000 ] - [ -0.0003383000000000, 0.0031334700000000, -0.0009389000000000 ] - [ 0.0033634400000000, 0.0002017700000000, 0.0004744800000000 ] - [ -0.0018838300000000, -0.0000465200000000, -0.0021702600000000 ] - [ 0.0017729800000000, 0.0004074800000000, -0.0003442900000000 ] - [ -0.0003548500000000, 0.0007657600000000, 0.0008974700000000 ] - [ 0.0039887700000000, 0.0056454300000000, 0.0118834600000000 ] - [ -0.0048410400000000, 0.0022336000000000, -0.0100159300000000 ] - [ 0.0011605500000000, 0.0052381900000000, -0.0013791200000000 ] - [ -0.0050995800000000, 0.0029663900000000, 0.0019142700000000 ] - [ 0.0081111600000000, -0.0001757600000000, 0.0003001200000000 ] - [ -0.0017750800000000, 0.0023423800000000, 0.0004792100000000 ] - [ 0.0016758000000000, -0.0008751000000000, 0.0006586600000000 ] - [ -0.0005210300000000, 0.0012754000000000, -0.0003449800000000 ] - [ -0.0226910200000000, 0.0041575700000000, 0.0022749900000000 ] - [ 0.0036700300000000, -0.0038142900000000, -0.0006442100000000 ] - [ -0.0020466000000000, 0.0012307400000000, -0.0010231500000000 ] - [ 0.0005867200000000, -0.0010479800000000, 0.0002035200000000 ] - [ -0.0044424200000000, -0.0011366700000000, -0.0020910100000000 ] - [ 0.0034074500000000, 0.0005344300000000, 0.0019109500000000 ] - [ -0.0020146700000000, -0.0011514600000000, 0.0004757900000000 ] - [ 0.0020695600000000, 0.0002569400000000, -0.0003986600000000 ] - [ 0.0921943600000000, 0.3054801500000000, 0.0259346200000000 ] - [ -0.0009905000000000, -0.0104932600000000, -0.0006899500000000 ] - [ 0.0014219900000000, 0.0043625700000000, -0.0003585600000000 ] - [ -0.0005473500000000, -0.0026199600000000, -0.0002990800000000 ] - [ -0.0003182000000000, -0.0016038800000000, 0.0005726800000000 ] - [ -0.0017539900000000, 0.0026847400000000, -0.0029823600000000 ] - [ -0.0009115000000000, -0.0016019000000000, -0.0001578400000000 ] - [ 0.0010398100000000, 0.0026762100000000, 0.0006757400000000 ] - [ 0.0012930900000000, -0.0038245000000000, 0.0020041800000000 ] - [ 0.0022663900000000, -0.0042959200000000, -0.0215572700000000 ] - [ 0.0016715500000000, -0.0038158400000000, -0.0017642400000000 ] - [ -0.0028925200000000, -0.0043032400000000, 0.0287579400000000 ] - [ -0.0041101000000000, 0.0060933900000000, 0.0010367900000000 ] - [ 0.0012348300000000, -0.0027350800000000, 0.0001244800000000 ] - [ -0.0006993300000000, 0.0018248500000000, -0.0003683900000000 ] - [ 0.0003642900000000, -0.0014094100000000, -0.0002286600000000 ] - [ 0.0038810500000000, -0.0027149400000000, 0.0005044000000000 ] - [ -0.0388232100000000, -0.0219103400000000, -0.0075937500000000 ] - [ 0.0008611600000000, -0.0006374600000000, -0.0002772400000000 ] - [ -0.0021078100000000, 0.0008390300000000, 0.0005000900000000 ] - [ 0.0111905600000000, 0.0088055600000000, -0.0067188900000000 ] - [ 0.0001192400000000, -0.0018876500000000, 0.0003052900000000 ] - [ 0.0009329600000000, 0.0027968900000000, 0.0008071600000000 ] - [ 0.0000394000000000, -0.0019829600000000, -0.0004787500000000 ] - [ -0.0012475800000000, -0.0007598400000000, 0.0001785500000000 ] - [ -0.0028756700000000, -0.0007797500000000, 0.0014237300000000 ] - [ -0.0005604500000000, -0.0002771400000000, 0.0002385100000000 ] - [ 0.0001178600000000, -0.0002849500000000, -0.0005618200000000 ] - [ -0.0037610700000000, -0.0032548200000000, 0.0176125500000000 ] - [ -0.0007281000000000, -0.0030732000000000, -0.0015688700000000 ] - [ -0.0056462800000000, -0.0032401700000000, -0.0277830600000000 ] - [ -0.0005533600000000, -0.0030785300000000, 0.0019841800000000 ] - [ -0.0021848100000000, 0.0009263800000000, 0.0017489700000000 ] - [ 0.0005808400000000, -0.0011233000000000, -0.0007295900000000 ] - [ -0.0007239100000000, 0.0009361000000000, -0.0000628000000000 ] - [ 0.0006250300000000, -0.0011251500000000, 0.0004491200000000 ] - [ -0.0124661100000000, -0.0533708900000000, -0.0016323200000000 ] - [ 0.0146551000000000, -0.0521666200000000, -0.0045625400000000 ] - [ 0.0005293900000000, -0.0017803700000000, -0.0008240000000000 ] - [ 0.0009216200000000, -0.0017876400000000, 0.0001558000000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000944400000000, 0.0001322900000000, 0.0005807100000000 ] - [ -0.0034956200000000, 0.0006829700000000, 0.0010906400000000 ] - [ 0.0005869100000000, -0.0006402600000000, -0.0010153800000000 ] - [ 0.0020494300000000, 0.0008114400000000, -0.0025381500000000 ] - [ -0.0074239500000000, 0.0029765800000000, 0.0815262700000000 ] - [ 0.0003138400000000, -0.0003429100000000, 0.0019213600000000 ] - [ -0.0056251200000000, 0.0026749100000000, -0.0131667100000000 ] - [ -0.0008843500000000, -0.0002922800000000, -0.0019308600000000 ] - [ 0.0163898500000000, 0.0052724200000000, 0.0066841900000000 ] - [ 0.0001599000000000, -0.0001939800000000, 0.0011695900000000 ] - [ -0.0047327400000000, -0.0015614200000000, -0.0028437800000000 ] - [ -0.0003298100000000, -0.0001651000000000, -0.0010579300000000 ] - [ 0.0003126500000000, 0.0004394300000000, 0.0022185300000000 ] - [ -0.0082524100000000, 0.0064565100000000, 0.0577590100000000 ] - [ -0.0008595100000000, -0.0008520500000000, -0.0020356200000000 ] - [ 0.0022573700000000, -0.0007070400000000, -0.0151024700000000 ] - [ -0.0101596000000000, 0.0022741300000000, 0.0600962100000000 ] - [ 0.0007105900000000, -0.0011124500000000, 0.0012038000000000 ] - [ -0.0020592500000000, 0.0023116100000000, -0.0135729500000000 ] - [ -0.0000402400000000, -0.0001067200000000, -0.0015912200000000 ] - [ -0.0007624300000000, -0.0012628700000000, 0.0024491900000000 ] - [ -0.0003658800000000, 0.0016121800000000, 0.0022932900000000 ] - [ 0.0018210100000000, 0.0000511500000000, -0.0018110200000000 ] - [ 0.0017423100000000, -0.0009042500000000, -0.0017449600000000 ] - [ -0.0019058100000000, -0.0089938000000000, 0.0060128600000000 ] - [ -0.0056817100000000, 0.0087194200000000, 0.0069123700000000 ] - [ 0.0018861900000000, 0.0122144000000000, -0.0044042600000000 ] - [ 0.0097793600000000, -0.0086695000000000, -0.0050911900000000 ] - [ 0.0056696300000000, -0.0004693600000000, -0.0004406300000000 ] - [ 0.0002544600000000, -0.0000696900000000, 0.0006784000000000 ] - [ -0.0004666500000000, -0.0003702500000000, -0.0024764500000000 ] - [ 0.0000584000000000, 0.0002229900000000, -0.0008466600000000 ] - [ -0.0149325500000000, -0.0023181200000000, -0.0067286600000000 ] - [ -0.0004255800000000, 0.0001700800000000, -0.0005485900000000 ] - [ 0.0015111700000000, -0.0002323600000000, 0.0029842500000000 ] - [ -0.0000821900000000, -0.0000021100000000, 0.0006158200000000 ] - [ 0.0016682700000000, 0.0016822000000000, -0.0010921000000000 ] - [ 0.0021211100000000, -0.0011447100000000, -0.0011915400000000 ] - [ -0.0026832300000000, -0.0018866900000000, 0.0008094600000000 ] - [ -0.0034119600000000, 0.0009268900000000, 0.0010919200000000 ] - [ 0.0690476300000000, -0.0283361600000000, -0.3264946100000000 ] - [ 0.0001620700000000, 0.0006403400000000, -0.0010437500000000 ] - [ -0.0005740100000000, 0.0003302100000000, 0.0076705700000000 ] - [ 0.0000587000000000, 0.0002631800000000, 0.0011087500000000 ] - [ -0.0003420000000000, -0.0001192300000000, -0.0000386500000000 ] - [ 0.0005054800000000, 0.0007166300000000, 0.0000097200000000 ] - [ 0.0002190700000000, 0.0006067000000000, -0.0000296300000000 ] - [ -0.0024284800000000, -0.0029409800000000, 0.0000302900000000 ] - [ 0.0007813600000000, -0.0017209500000000, -0.0001050200000000 ] - [ -0.0043477700000000, 0.0292144200000000, 0.0410679300000000 ] - [ -0.0005642700000000, 0.0020210600000000, -0.0000843600000000 ] - [ -0.0021106900000000, -0.0213208000000000, 0.0402537400000000 ] - [ -0.0028801900000000, -0.0010865900000000, -0.0049995800000000 ] - [ -0.0001111200000000, -0.0001645400000000, -0.0006908700000000 ] - [ 0.0005192000000000, 0.0003377000000000, 0.0030809700000000 ] - [ 0.0000053800000000, 0.0001925000000000, 0.0007225100000000 ] - [ 0.0002592400000000, 0.0000172100000000, -0.0009229000000000 ] - [ 0.0049001700000000, 0.0037191700000000, -0.0087066800000000 ] - [ 0.0000473000000000, 0.0005727800000000, 0.0009815800000000 ] - [ -0.0021655300000000, -0.0005054600000000, 0.0035024400000000 ] - [ -0.0364691300000000, 0.0039030500000000, 0.0214545600000000 ] - [ -0.0003378900000000, 0.0000676600000000, -0.0005219500000000 ] - [ 0.0069388100000000, -0.0006666400000000, 0.0050330200000000 ] - [ 0.0007039100000000, 0.0001449900000000, 0.0005284500000000 ] - [ -0.0013432700000000, -0.0014556500000000, -0.0014374600000000 ] - [ 0.0009307900000000, -0.0002199900000000, -0.0014348300000000 ] - [ -0.0001688900000000, 0.0005244900000000, 0.0014611500000000 ] - [ -0.0008340800000000, -0.0002721300000000, 0.0014608700000000 ] - [ -0.0139904000000000, -0.0279316000000000, 0.0321246900000000 ] - [ -0.0003084600000000, 0.0020390100000000, -0.0002360900000000 ] - [ 0.0107189200000000, 0.0173983400000000, 0.0315278000000000 ] - [ 0.0003161700000000, -0.0015325000000000, -0.0002078800000000 ] - [ 0.0002475900000000, -0.0000247700000000, 0.0001584700000000 ] - [ -0.0003070800000000, 0.0004889400000000, 0.0000191000000000 ] - [ -0.0032546100000000, 0.0017871800000000, 0.0001841900000000 ] - [ 0.0001608200000000, -0.0006941400000000, 0.0000291600000000 ] - [ 0.0012286100000000, 0.0046696400000000, -0.0090561800000000 ] - [ -0.0011706600000000, 0.0013944400000000, -0.0091152700000000 ] - [ 0.0009152400000000, -0.0002052200000000, 0.0079256900000000 ] - [ 0.0002357500000000, 0.0008140000000000, 0.0079233400000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000686500000000, -0.0001306600000000, -0.0006003000000000 ] - [ 0.0037746600000000, -0.0007137500000000, -0.0010948600000000 ] - [ -0.0004310400000000, 0.0006576300000000, 0.0009810200000000 ] - [ -0.0019197700000000, -0.0008045300000000, 0.0025082400000000 ] - [ 0.0097875400000000, -0.0039434500000000, -0.0907792500000000 ] - [ -0.0004859400000000, 0.0003389400000000, -0.0019956400000000 ] - [ 0.0054696300000000, -0.0026843500000000, 0.0132471500000000 ] - [ 0.0007136500000000, 0.0002862200000000, 0.0019183000000000 ] - [ -0.0163131200000000, -0.0053094400000000, -0.0068007300000000 ] - [ 0.0000039800000000, 0.0001874000000000, -0.0012211700000000 ] - [ 0.0048698100000000, 0.0015479200000000, 0.0028441400000000 ] - [ 0.0004939300000000, 0.0001588300000000, 0.0010404600000000 ] - [ -0.0004491000000000, -0.0004518300000000, -0.0022140100000000 ] - [ 0.0084468400000000, -0.0050724600000000, -0.0575746900000000 ] - [ 0.0006786300000000, 0.0008837000000000, 0.0020055700000000 ] - [ -0.0024657600000000, 0.0007495300000000, 0.0151647900000000 ] - [ 0.0092734900000000, -0.0032070100000000, -0.0598585000000000 ] - [ -0.0005675400000000, 0.0011794200000000, -0.0011619100000000 ] - [ 0.0022388700000000, -0.0023264500000000, 0.0136199800000000 ] - [ 0.0002163800000000, 0.0000879000000000, 0.0015570300000000 ] - [ 0.0006017300000000, 0.0012590900000000, -0.0025173300000000 ] - [ 0.0002044400000000, -0.0016312800000000, -0.0023636500000000 ] - [ -0.0019776500000000, -0.0000719900000000, 0.0018016400000000 ] - [ -0.0019001400000000, 0.0008990700000000, 0.0017348300000000 ] - [ 0.0021022900000000, 0.0090928100000000, -0.0061782400000000 ] - [ 0.0059196200000000, -0.0088182000000000, -0.0070945800000000 ] - [ -0.0017102700000000, -0.0122030700000000, 0.0044362900000000 ] - [ -0.0095778600000000, 0.0086563000000000, 0.0051239300000000 ] - [ -0.0059459100000000, 0.0004667000000000, 0.0004182700000000 ] - [ -0.0004281100000000, 0.0000848700000000, -0.0006999500000000 ] - [ 0.0003242400000000, 0.0003901800000000, 0.0024475700000000 ] - [ -0.0002169900000000, -0.0002166300000000, 0.0008111300000000 ] - [ 0.0153710200000000, 0.0024221300000000, 0.0067054300000000 ] - [ 0.0004479100000000, -0.0001597100000000, 0.0006066600000000 ] - [ -0.0015490800000000, 0.0002594000000000, -0.0029389400000000 ] - [ 0.0000717900000000, 0.0000305500000000, -0.0005510900000000 ] - [ -0.0016842800000000, -0.0017238200000000, 0.0011871300000000 ] - [ -0.0021508900000000, 0.0011306200000000, 0.0012848300000000 ] - [ 0.0026661500000000, 0.0018583900000000, -0.0007607900000000 ] - [ 0.0033958100000000, -0.0009564400000000, -0.0010455600000000 ] - [ -0.0711700400000000, 0.0289231600000000, 0.3355070700000000 ] - [ -0.0001477600000000, -0.0007317900000000, 0.0010483300000000 ] - [ 0.0006083300000000, -0.0004135900000000, -0.0077210800000000 ] - [ -0.0000277400000000, -0.0003394400000000, -0.0011186100000000 ] - [ 0.0003122300000000, 0.0001970100000000, 0.0000301000000000 ] - [ -0.0005412900000000, -0.0006334600000000, -0.0000347500000000 ] - [ -0.0002463200000000, -0.0005355200000000, 0.0000392400000000 ] - [ 0.0024235400000000, 0.0030378700000000, -0.0000140000000000 ] - [ -0.0007492700000000, 0.0017913000000000, 0.0000826000000000 ] - [ 0.0043235100000000, -0.0285306000000000, -0.0403113300000000 ] - [ 0.0006000700000000, -0.0019748900000000, 0.0001038500000000 ] - [ 0.0021804400000000, 0.0219659300000000, -0.0411278400000000 ] - [ 0.0028612500000000, 0.0010272100000000, 0.0050398400000000 ] - [ 0.0000861900000000, 0.0000886300000000, 0.0006985900000000 ] - [ -0.0005412900000000, -0.0004154000000000, -0.0030906100000000 ] - [ -0.0000339900000000, -0.0002706500000000, -0.0007271300000000 ] - [ -0.0002695300000000, 0.0000107200000000, 0.0009865900000000 ] - [ -0.0051570400000000, -0.0039112700000000, 0.0087457700000000 ] - [ -0.0000367700000000, -0.0005548800000000, -0.0009180100000000 ] - [ 0.0022153600000000, 0.0005310200000000, -0.0034598600000000 ] - [ 0.0369068000000000, -0.0040243300000000, -0.0215879300000000 ] - [ 0.0003431200000000, -0.0000944600000000, 0.0005992300000000 ] - [ -0.0068749500000000, 0.0006303900000000, -0.0049274800000000 ] - [ -0.0007001800000000, -0.0001741200000000, -0.0004744900000000 ] - [ 0.0013928000000000, 0.0014085700000000, 0.0014531900000000 ] - [ -0.0009313200000000, 0.0001396500000000, 0.0014560100000000 ] - [ 0.0001934900000000, -0.0006068700000000, -0.0014719300000000 ] - [ 0.0008682400000000, 0.0002004300000000, -0.0014721400000000 ] - [ 0.0136893800000000, 0.0275218500000000, -0.0315522700000000 ] - [ 0.0002775800000000, -0.0019573400000000, 0.0002070500000000 ] - [ -0.0109698700000000, -0.0177546100000000, -0.0321512200000000 ] - [ -0.0003479700000000, 0.0016307400000000, 0.0002354200000000 ] - [ -0.0001961700000000, 0.0001059400000000, -0.0001987400000000 ] - [ 0.0003348500000000, -0.0004136200000000, -0.0000317900000000 ] - [ 0.0033116700000000, -0.0017288200000000, -0.0001731200000000 ] - [ -0.0001363000000000, 0.0007730400000000, -0.0000216800000000 ] - [ -0.0012044100000000, -0.0045291300000000, 0.0091622200000000 ] - [ 0.0012180900000000, -0.0018316300000000, 0.0091021100000000 ] - [ -0.0009381700000000, 0.0000911000000000, -0.0079509800000000 ] - [ -0.0002941600000000, -0.0008506900000000, -0.0079533900000000 ]