# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/22787bba-2cb2-426b-94f8-c426e6386322/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 BaU(SiO4)2 / Cmcm (63) / materials id 555561](https://mdr.nims.go.jp/datasets/fe443cb0-504f-4b40-87c5-c64a8f879e1a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmcm" number: 63 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.832345290000000, -8.248784170000000, 0.000000000000000 ] # a - [ 2.832345290000000, 8.248784170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.651709300000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.789432330000000, 0.210567670000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.210567670000000, 0.789432330000000, 0.750000000000000 ] mass: 137.327000 - symbol: U # 3 coordinates: [ 0.122954720000000, 0.877045280000000, 0.250000000000000 ] mass: 238.028910 - symbol: U # 4 coordinates: [ 0.877045280000000, 0.122954720000000, 0.750000000000000 ] mass: 238.028910 - symbol: Si # 5 coordinates: [ 0.595712680000000, 0.404287320000000, 0.959895110000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.404287320000000, 0.595712680000000, 0.040104890000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.595712680000000, 0.404287320000000, 0.540104890000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.404287320000000, 0.595712680000000, 0.459895110000000 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.873556730000000, 0.591397070000000, 0.461820850000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.987829300000000, 0.012170700000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.126443270000000, 0.408602930000000, 0.961820850000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.012170700000000, 0.987829300000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.408602930000000, 0.126443270000000, 0.038179150000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.873556730000000, 0.591397070000000, 0.038179150000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.591397070000000, 0.873556730000000, 0.961820850000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.408602930000000, 0.126443270000000, 0.461820850000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.591397070000000, 0.873556730000000, 0.538179150000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.235299120000000, 0.764700880000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.393281350000000, 0.606718650000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.126443270000000, 0.408602930000000, 0.538179150000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.764700880000000, 0.235299120000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.606718650000000, 0.393281350000000, 0.750000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.176532148733885, -0.060614993639723, 0.000000000000000 ] # a* - [ 0.176532148733885, 0.060614993639723, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130689753203248 ] # c*unit_cell: lattice: - [ 5.664690580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.497568340000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.651709300000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.210567670000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.289432330000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.710567670000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.789432330000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: U # 5 coordinates: [ 0.500000000000000, 0.377045280000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: U # 6 coordinates: [ 0.000000000000000, 0.122954720000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 6 - symbol: U # 7 coordinates: [ 0.000000000000000, 0.877045280000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: U # 8 coordinates: [ 0.500000000000000, 0.622954720000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 6 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.404287320000000, 0.959895110000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.095712680000000, 0.040104890000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.404287320000000, 0.540104890000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.095712680000000, 0.459895110000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.500000000000000, 0.904287320000000, 0.959895110000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.595712680000000, 0.040104890000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.904287320000000, 0.540104890000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.595712680000000, 0.459895110000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 17 coordinates: [ 0.232476900000000, 0.358920170000000, 0.461820850000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.012170700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.267523100000000, 0.141079830000000, 0.961820850000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.487829300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.767523100000000, 0.358920170000000, 0.038179150000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.232476900000000, 0.358920170000000, 0.038179150000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.732476900000000, 0.141079830000000, 0.961820850000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.767523100000000, 0.358920170000000, 0.461820850000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.732476900000000, 0.141079830000000, 0.538179150000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.264700880000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.106718650000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.267523100000000, 0.141079830000000, 0.538179150000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.235299120000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.393281350000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.732476900000000, 0.858920170000000, 0.461820850000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.512170700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 35 coordinates: [ 0.767523100000000, 0.641079830000000, 0.961820850000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.987829300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 37 coordinates: [ 0.267523100000000, 0.858920170000000, 0.038179150000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 38 coordinates: [ 0.732476900000000, 0.858920170000000, 0.038179150000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 39 coordinates: [ 0.232476900000000, 0.641079830000000, 0.961820850000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 40 coordinates: [ 0.267523100000000, 0.858920170000000, 0.461820850000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 41 coordinates: [ 0.232476900000000, 0.641079830000000, 0.538179150000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.764700880000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.606718650000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.767523100000000, 0.641079830000000, 0.538179150000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.735299120000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.893281350000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 11.329381160000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.497568340000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.651709300000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.210567670000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.210567670000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.289432330000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.289432330000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.710567670000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.710567670000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.789432330000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.789432330000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: U # 9 coordinates: [ 0.250000000000000, 0.377045280000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 9 - symbol: U # 10 coordinates: [ 0.750000000000000, 0.377045280000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 9 - symbol: U # 11 coordinates: [ 0.000000000000000, 0.122954720000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 11 - symbol: U # 12 coordinates: [ 0.500000000000000, 0.122954720000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 11 - symbol: U # 13 coordinates: [ 0.000000000000000, 0.877045280000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 9 - symbol: U # 14 coordinates: [ 0.500000000000000, 0.877045280000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 9 - symbol: U # 15 coordinates: [ 0.250000000000000, 0.622954720000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 11 - symbol: U # 16 coordinates: [ 0.750000000000000, 0.622954720000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 11 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.404287320000000, 0.959895110000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.404287320000000, 0.959895110000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.250000000000000, 0.095712680000000, 0.040104890000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.095712680000000, 0.040104890000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.404287320000000, 0.540104890000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.404287320000000, 0.540104890000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.095712680000000, 0.459895110000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.095712680000000, 0.459895110000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.250000000000000, 0.904287320000000, 0.959895110000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 26 coordinates: [ 0.750000000000000, 0.904287320000000, 0.959895110000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.595712680000000, 0.040104890000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.595712680000000, 0.040104890000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 29 coordinates: [ 0.250000000000000, 0.904287320000000, 0.540104890000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 30 coordinates: [ 0.750000000000000, 0.904287320000000, 0.540104890000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.595712680000000, 0.459895110000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.595712680000000, 0.459895110000000 ] mass: 28.085500 reduced_to: 23 - symbol: O # 33 coordinates: [ 0.116238450000000, 0.358920170000000, 0.461820850000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.616238450000000, 0.358920170000000, 0.461820850000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.012170700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.012170700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.133761550000000, 0.141079830000000, 0.961820850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.633761550000000, 0.141079830000000, 0.961820850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.250000000000000, 0.487829300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.750000000000000, 0.487829300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.383761550000000, 0.358920170000000, 0.038179150000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.883761550000000, 0.358920170000000, 0.038179150000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.116238450000000, 0.358920170000000, 0.038179150000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.616238450000000, 0.358920170000000, 0.038179150000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.366238450000000, 0.141079830000000, 0.961820850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.866238450000000, 0.141079830000000, 0.961820850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.383761550000000, 0.358920170000000, 0.461820850000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.883761550000000, 0.358920170000000, 0.461820850000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.366238450000000, 0.141079830000000, 0.538179150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.866238450000000, 0.141079830000000, 0.538179150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.264700880000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.264700880000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.106718650000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.106718650000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.133761550000000, 0.141079830000000, 0.538179150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.633761550000000, 0.141079830000000, 0.538179150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.235299120000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.235299120000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.393281350000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.393281350000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.366238450000000, 0.858920170000000, 0.461820850000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.866238450000000, 0.858920170000000, 0.461820850000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.512170700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.512170700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 69 coordinates: [ 0.383761550000000, 0.641079830000000, 0.961820850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.883761550000000, 0.641079830000000, 0.961820850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.987829300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.987829300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 73 coordinates: [ 0.133761550000000, 0.858920170000000, 0.038179150000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.633761550000000, 0.858920170000000, 0.038179150000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.366238450000000, 0.858920170000000, 0.038179150000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 76 coordinates: [ 0.866238450000000, 0.858920170000000, 0.038179150000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 77 coordinates: [ 0.116238450000000, 0.641079830000000, 0.961820850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.616238450000000, 0.641079830000000, 0.961820850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.133761550000000, 0.858920170000000, 0.461820850000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 80 coordinates: [ 0.633761550000000, 0.858920170000000, 0.461820850000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 81 coordinates: [ 0.116238450000000, 0.641079830000000, 0.538179150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.616238450000000, 0.641079830000000, 0.538179150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.764700880000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.764700880000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.606718650000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.606718650000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 88 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 89 coordinates: [ 0.383761550000000, 0.641079830000000, 0.538179150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.883761550000000, 0.641079830000000, 0.538179150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.250000000000000, 0.735299120000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 92 coordinates: [ 0.750000000000000, 0.735299120000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.250000000000000, 0.893281350000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 96 coordinates: [ 0.750000000000000, 0.893281350000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 63displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0271741900000000, -0.0000600200000000, 0.0000000000000000 ] - [ 0.0075123300000000, -0.0000271600000000, 0.0000000000000000 ] - [ 0.0019509200000000, 0.0012625300000000, 0.0000000000000000 ] - [ 0.0019707800000000, -0.0012145800000000, 0.0000000000000000 ] - [ -0.0000016400000000, 0.0003079600000000, 0.0000000000000000 ] - [ 0.0000020900000000, -0.0003555400000000, 0.0000000000000000 ] - [ -0.0007031600000000, 0.0000299300000000, 0.0000000000000000 ] - [ 0.0007014300000000, 0.0000262900000000, 0.0000000000000000 ] - [ 0.0082973200000000, 0.0213238500000000, 0.0000000000000000 ] - [ 0.0082895900000000, -0.0205145300000000, 0.0000000000000000 ] - [ -0.0218853500000000, -0.0002844900000000, 0.0000000000000000 ] - [ 0.0077832400000000, -0.0003182300000000, 0.0000000000000000 ] - [ -0.0019937900000000, 0.0003333500000000, 0.0000000000000000 ] - [ 0.0019806600000000, 0.0003061300000000, 0.0000000000000000 ] - [ -0.0000023800000000, 0.0009529400000000, 0.0000000000000000 ] - [ 0.0000010500000000, -0.0015750900000000, 0.0000000000000000 ] - [ -0.0118324200000000, 0.0000364300000000, -0.0003789400000000 ] - [ 0.0064000500000000, 0.0000603200000000, -0.0003889500000000 ] - [ 0.0073881500000000, -0.0061095400000000, -0.0087089900000000 ] - [ 0.0073944700000000, 0.0059459100000000, 0.0093762500000000 ] - [ -0.0118324200000000, 0.0000364300000000, 0.0003789400000000 ] - [ 0.0064000500000000, 0.0000603200000000, 0.0003889500000000 ] - [ 0.0073881500000000, -0.0061095400000000, 0.0087089900000000 ] - [ 0.0073944700000000, 0.0059459100000000, -0.0093762500000000 ] - [ -0.0000058000000000, -0.0028959800000000, -0.0004097500000000 ] - [ 0.0000028000000000, 0.0030024500000000, -0.0003646400000000 ] - [ -0.0011033900000000, -0.0000544000000000, 0.0003855500000000 ] - [ 0.0011360300000000, -0.0000485800000000, 0.0003853200000000 ] - [ -0.0000058000000000, -0.0028959800000000, 0.0004097500000000 ] - [ 0.0000028000000000, 0.0030024500000000, 0.0003646400000000 ] - [ -0.0011033900000000, -0.0000544000000000, -0.0003855500000000 ] - [ 0.0011360300000000, -0.0000485800000000, -0.0003853200000000 ] - [ 0.0053335500000000, -0.0039435200000000, -0.0037748700000000 ] - [ -0.0045124000000000, 0.0006224600000000, 0.0026298400000000 ] - [ 0.0011427800000000, -0.0003016600000000, 0.0000000000000000 ] - [ -0.0006066100000000, -0.0002973600000000, 0.0000000000000000 ] - [ 0.0054444700000000, 0.0016486200000000, 0.0061528400000000 ] - [ -0.0045854600000000, 0.0000980600000000, -0.0028528700000000 ] - [ -0.0000258000000000, -0.0034658700000000, 0.0000000000000000 ] - [ -0.0000290300000000, 0.0040897000000000, 0.0000000000000000 ] - [ -0.0053400700000000, -0.0009487500000000, 0.0026446200000000 ] - [ 0.0044436600000000, 0.0036469500000000, -0.0037579800000000 ] - [ 0.0053335500000000, -0.0039435200000000, 0.0037748700000000 ] - [ -0.0045124000000000, 0.0006224600000000, -0.0026298400000000 ] - [ -0.0037545500000000, 0.0002280200000000, 0.0028588300000000 ] - [ 0.0061474300000000, -0.0013832500000000, -0.0062356300000000 ] - [ -0.0053400700000000, -0.0009487500000000, -0.0026446200000000 ] - [ 0.0044436600000000, 0.0036469500000000, 0.0037579800000000 ] - [ -0.0037545500000000, 0.0002280200000000, -0.0028588300000000 ] - [ 0.0061474300000000, -0.0013832500000000, 0.0062356300000000 ] - [ -0.0018056000000000, -0.0111306100000000, 0.0000000000000000 ] - [ -0.0020835700000000, 0.0103788400000000, 0.0000000000000000 ] - [ -0.0056492800000000, 0.0033991900000000, 0.0000000000000000 ] - [ -0.0056627600000000, -0.0038677500000000, 0.0000000000000000 ] - [ 0.0019780800000000, 0.0000023300000000, -0.0000008300000000 ] - [ -0.0011784500000000, -0.0000050000000000, -0.0000003100000000 ] - [ 0.0054444700000000, 0.0016486200000000, -0.0061528400000000 ] - [ -0.0045854600000000, 0.0000980600000000, 0.0028528700000000 ] - [ 0.0032414700000000, 0.0003468500000000, 0.0000000000000000 ] - [ -0.0016076800000000, 0.0003631100000000, 0.0000000000000000 ] - [ 0.0019780800000000, 0.0000023300000000, 0.0000008300000000 ] - [ -0.0011784500000000, -0.0000050000000000, 0.0000003100000000 ] - [ 0.0035103600000000, 0.0002482600000000, 0.0000000000000000 ] - [ -0.0020866200000000, 0.0002449700000000, 0.0000000000000000 ] - [ -0.0003211800000000, 0.0004171000000000, 0.0003564600000000 ] - [ 0.0011197100000000, -0.0007030700000000, -0.0003601200000000 ] - [ -0.0000468400000000, -0.0014210900000000, 0.0000000000000000 ] - [ -0.0000490900000000, 0.0008273800000000, 0.0000000000000000 ] - [ -0.0009246300000000, 0.0001213600000000, -0.0000811100000000 ] - [ 0.0001145400000000, 0.0001699100000000, 0.0000743000000000 ] - [ 0.0015667600000000, 0.0002722200000000, 0.0000000000000000 ] - [ -0.0009032200000000, 0.0002951400000000, 0.0000000000000000 ] - [ 0.0002978300000000, 0.0003811200000000, -0.0003541300000000 ] - [ -0.0011590800000000, -0.0007382200000000, 0.0003739700000000 ] - [ -0.0003211800000000, 0.0004171000000000, -0.0003564600000000 ] - [ 0.0011197100000000, -0.0007030700000000, 0.0003601200000000 ] - [ 0.0009450600000000, 0.0001496100000000, -0.0000876400000000 ] - [ -0.0000988500000000, 0.0001952400000000, 0.0000703400000000 ] - [ 0.0002978300000000, 0.0003811200000000, 0.0003541300000000 ] - [ -0.0011590800000000, -0.0007382200000000, -0.0003739700000000 ] - [ 0.0009450600000000, 0.0001496100000000, 0.0000876400000000 ] - [ -0.0000988500000000, 0.0001952400000000, -0.0000703400000000 ] - [ 0.0002363500000000, -0.0003638400000000, 0.0000000000000000 ] - [ -0.0002509100000000, -0.0003473000000000, 0.0000000000000000 ] - [ 0.0005723000000000, -0.0002472800000000, 0.0000000000000000 ] - [ -0.0005701300000000, -0.0002484300000000, 0.0000000000000000 ] - [ -0.0005626900000000, 0.0036359600000000, -0.0011739200000000 ] - [ -0.0005707500000000, -0.0036225200000000, 0.0011626000000000 ] - [ -0.0009246300000000, 0.0001213600000000, 0.0000811100000000 ] - [ 0.0001145400000000, 0.0001699100000000, -0.0000743000000000 ] - [ 0.0000033100000000, 0.0002886400000000, 0.0000000000000000 ] - [ 0.0000020100000000, 0.0004278200000000, 0.0000000000000000 ] - [ -0.0005626900000000, 0.0036359600000000, 0.0011739200000000 ] - [ -0.0005707500000000, -0.0036225200000000, -0.0011626000000000 ] - [ -0.0000074300000000, 0.0010717400000000, 0.0000000000000000 ] - [ -0.0000119100000000, -0.0005739900000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0241119600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0050954100000000, 0.0000000000000000 ] - [ 0.0012352400000000, -0.0058812100000000, 0.0000000000000000 ] - [ -0.0012352400000000, -0.0058812100000000, 0.0000000000000000 ] - [ -0.0003268200000000, 0.0028483400000000, 0.0000000000000000 ] - [ 0.0003268200000000, 0.0028483400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0028891300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021308600000000, 0.0000000000000000 ] - [ 0.0147353500000000, 0.0066229800000000, 0.0000000000000000 ] - [ -0.0147353500000000, 0.0066229800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0074102000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0041944200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0131046800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0034103600000000, 0.0000000000000000 ] - [ 0.0005039300000000, 0.0046755600000000, 0.0000000000000000 ] - [ -0.0005039300000000, 0.0046755600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0079462300000000, -0.0064710500000000 ] - [ 0.0000000000000000, 0.0015379300000000, -0.0016889800000000 ] - [ -0.0080622900000000, 0.0007920300000000, 0.0048025600000000 ] - [ 0.0080622900000000, 0.0007920300000000, 0.0048025600000000 ] - [ 0.0000000000000000, 0.0079462300000000, 0.0064710500000000 ] - [ 0.0000000000000000, 0.0015379300000000, 0.0016889800000000 ] - [ -0.0080622900000000, 0.0007920300000000, -0.0048025600000000 ] - [ 0.0080622900000000, 0.0007920300000000, -0.0048025600000000 ] - [ -0.0013518600000000, 0.0026394100000000, 0.0000814600000000 ] - [ 0.0013518600000000, 0.0026394100000000, 0.0000814600000000 ] - [ 0.0000000000000000, 0.0053107900000000, 0.0005656600000000 ] - [ 0.0000000000000000, 0.0025603000000000, 0.0003243500000000 ] - [ -0.0013518600000000, 0.0026394100000000, -0.0000814600000000 ] - [ 0.0013518600000000, 0.0026394100000000, -0.0000814600000000 ] - [ 0.0000000000000000, 0.0053107900000000, -0.0005656600000000 ] - [ 0.0000000000000000, 0.0025603000000000, -0.0003243500000000 ] - [ -0.0040415300000000, -0.0027702500000000, -0.0027697400000000 ] - [ 0.0022702800000000, 0.0002816200000000, -0.0018561500000000 ] - [ 0.0000000000000000, -0.0012075600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000461100000000, 0.0000000000000000 ] - [ 0.0013262100000000, 0.0037570400000000, -0.0016216000000000 ] - [ -0.0029021000000000, 0.0018300300000000, -0.0008351200000000 ] - [ -0.0003842700000000, -0.0026245300000000, 0.0000000000000000 ] - [ 0.0003842700000000, -0.0026245300000000, 0.0000000000000000 ] - [ -0.0022702800000000, 0.0002816200000000, 0.0018561500000000 ] - [ 0.0040415300000000, -0.0027702500000000, 0.0027697400000000 ] - [ -0.0040415300000000, -0.0027702500000000, 0.0027697400000000 ] - [ 0.0022702800000000, 0.0002816200000000, 0.0018561500000000 ] - [ 0.0029021000000000, 0.0018300300000000, -0.0008351200000000 ] - [ -0.0013262100000000, 0.0037570400000000, -0.0016216000000000 ] - [ -0.0022702800000000, 0.0002816200000000, -0.0018561500000000 ] - [ 0.0040415300000000, -0.0027702500000000, -0.0027697400000000 ] - [ 0.0029021000000000, 0.0018300300000000, 0.0008351200000000 ] - [ -0.0013262100000000, 0.0037570400000000, 0.0016216000000000 ] - [ -0.0017512700000000, 0.0041220200000000, 0.0000000000000000 ] - [ 0.0017512700000000, 0.0041220200000000, 0.0000000000000000 ] - [ 0.0052488500000000, 0.0002438800000000, 0.0000000000000000 ] - [ -0.0052488500000000, 0.0002438800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0052787100000000, 0.0000799400000000 ] - [ 0.0000000000000000, -0.0019460300000000, -0.0000592600000000 ] - [ 0.0013262100000000, 0.0037570400000000, 0.0016216000000000 ] - [ -0.0029021000000000, 0.0018300300000000, 0.0008351200000000 ] - [ 0.0000000000000000, 0.0105046500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0044441900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0052787100000000, -0.0000799400000000 ] - [ 0.0000000000000000, -0.0019460300000000, 0.0000592600000000 ] - [ 0.0000000000000000, 0.0003708400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003915300000000, 0.0000000000000000 ] - [ 0.0011391900000000, -0.0011608100000000, -0.0000647300000000 ] - [ -0.0006816600000000, -0.0013298600000000, 0.0010413700000000 ] - [ -0.0003078000000000, -0.0028174400000000, 0.0000000000000000 ] - [ 0.0003078000000000, -0.0028174400000000, 0.0000000000000000 ] - [ -0.0003604300000000, -0.0008655700000000, -0.0000820600000000 ] - [ 0.0000336800000000, -0.0014959600000000, 0.0000889100000000 ] - [ 0.0000000000000000, -0.0113468600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007890300000000, 0.0000000000000000 ] - [ 0.0006816600000000, -0.0013298600000000, -0.0010413700000000 ] - [ -0.0011391900000000, -0.0011608100000000, 0.0000647300000000 ] - [ 0.0011391900000000, -0.0011608100000000, 0.0000647300000000 ] - [ -0.0006816600000000, -0.0013298600000000, -0.0010413700000000 ] - [ -0.0000336800000000, -0.0014959600000000, 0.0000889100000000 ] - [ 0.0003604300000000, -0.0008655700000000, -0.0000820600000000 ] - [ 0.0006816600000000, -0.0013298600000000, 0.0010413700000000 ] - [ -0.0011391900000000, -0.0011608100000000, -0.0000647300000000 ] - [ -0.0000336800000000, -0.0014959600000000, -0.0000889100000000 ] - [ 0.0003604300000000, -0.0008655700000000, 0.0000820600000000 ] - [ 0.0000000000000000, -0.0044698100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0024956400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022882800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013466200000000, 0.0000000000000000 ] - [ 0.0010263000000000, -0.0019198100000000, 0.0007115600000000 ] - [ -0.0010263000000000, -0.0019198100000000, 0.0007115600000000 ] - [ -0.0003604300000000, -0.0008655700000000, 0.0000820600000000 ] - [ 0.0000336800000000, -0.0014959600000000, -0.0000889100000000 ] - [ 0.0000467200000000, -0.0022801700000000, 0.0000000000000000 ] - [ -0.0000467200000000, -0.0022801700000000, 0.0000000000000000 ] - [ 0.0010263000000000, -0.0019198100000000, -0.0007115600000000 ] - [ -0.0010263000000000, -0.0019198100000000, -0.0007115600000000 ] - [ 0.0004474500000000, -0.0008239400000000, 0.0000000000000000 ] - [ -0.0004474500000000, -0.0008239400000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0237604300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0050358600000000, 0.0000000000000000 ] - [ -0.0012422500000000, 0.0058974700000000, 0.0000000000000000 ] - [ 0.0012422500000000, 0.0058974700000000, 0.0000000000000000 ] - [ 0.0003334800000000, -0.0029006300000000, 0.0000000000000000 ] - [ -0.0003334800000000, -0.0029006300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0028319200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0020778600000000, 0.0000000000000000 ] - [ -0.0146104600000000, -0.0059882200000000, 0.0000000000000000 ] - [ 0.0146104600000000, -0.0059882200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0068401600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0035536600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0125444800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0027452500000000, 0.0000000000000000 ] - [ -0.0004969700000000, -0.0053236000000000, 0.0000000000000000 ] - [ 0.0004969700000000, -0.0053236000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0077849700000000, 0.0056345600000000 ] - [ 0.0000000000000000, -0.0014301300000000, 0.0009159200000000 ] - [ 0.0080517800000000, -0.0008651900000000, -0.0040657500000000 ] - [ -0.0080517800000000, -0.0008651900000000, -0.0040657500000000 ] - [ 0.0000000000000000, -0.0077849700000000, -0.0056345600000000 ] - [ 0.0000000000000000, -0.0014301300000000, -0.0009159200000000 ] - [ 0.0080517800000000, -0.0008651900000000, 0.0040657500000000 ] - [ -0.0080517800000000, -0.0008651900000000, 0.0040657500000000 ] - [ 0.0013647600000000, -0.0025090300000000, -0.0008591300000000 ] - [ -0.0013647600000000, -0.0025090300000000, -0.0008591300000000 ] - [ 0.0000000000000000, -0.0054097100000000, 0.0002026800000000 ] - [ 0.0000000000000000, -0.0026697700000000, 0.0004468700000000 ] - [ 0.0013647600000000, -0.0025090300000000, 0.0008591300000000 ] - [ -0.0013647600000000, -0.0025090300000000, 0.0008591300000000 ] - [ 0.0000000000000000, -0.0054097100000000, -0.0002026800000000 ] - [ 0.0000000000000000, -0.0026697700000000, -0.0004468700000000 ] - [ 0.0048365000000000, 0.0025131800000000, 0.0027838400000000 ] - [ -0.0014531300000000, -0.0005898300000000, 0.0018520400000000 ] - [ 0.0000000000000000, 0.0005617400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006066000000000, 0.0000000000000000 ] - [ -0.0020755700000000, -0.0035021800000000, 0.0015618400000000 ] - [ 0.0020707900000000, -0.0015183900000000, 0.0008304000000000 ] - [ 0.0003823400000000, 0.0032188000000000, 0.0000000000000000 ] - [ -0.0003823400000000, 0.0032188000000000, 0.0000000000000000 ] - [ 0.0014531300000000, -0.0005898300000000, -0.0018520400000000 ] - [ -0.0048365000000000, 0.0025131800000000, -0.0027838400000000 ] - [ 0.0048365000000000, 0.0025131800000000, -0.0027838400000000 ] - [ -0.0014531300000000, -0.0005898300000000, -0.0018520400000000 ] - [ -0.0020707900000000, -0.0015183900000000, 0.0008304000000000 ] - [ 0.0020755700000000, -0.0035021800000000, 0.0015618400000000 ] - [ 0.0014531300000000, -0.0005898300000000, 0.0018520400000000 ] - [ -0.0048365000000000, 0.0025131800000000, 0.0027838400000000 ] - [ -0.0020707900000000, -0.0015183900000000, -0.0008304000000000 ] - [ 0.0020755700000000, -0.0035021800000000, -0.0015618400000000 ] - [ 0.0017826300000000, -0.0047467600000000, 0.0000000000000000 ] - [ -0.0017826300000000, -0.0047467600000000, 0.0000000000000000 ] - [ -0.0052417700000000, -0.0007727200000000, 0.0000000000000000 ] - [ 0.0052417700000000, -0.0007727200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0052645400000000, -0.0000822000000000 ] - [ 0.0000000000000000, 0.0019461100000000, 0.0000590100000000 ] - [ -0.0020755700000000, -0.0035021800000000, -0.0015618400000000 ] - [ 0.0020707900000000, -0.0015183900000000, -0.0008304000000000 ] - [ 0.0000000000000000, -0.0097546800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0037648500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0052645400000000, 0.0000822000000000 ] - [ 0.0000000000000000, 0.0019461100000000, -0.0000590100000000 ] - [ 0.0000000000000000, 0.0001306800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001109500000000, 0.0000000000000000 ] - [ -0.0003219700000000, 0.0008411700000000, 0.0000607700000000 ] - [ 0.0015213100000000, 0.0010112200000000, -0.0010603500000000 ] - [ 0.0003064600000000, 0.0022271700000000, 0.0000000000000000 ] - [ -0.0003064600000000, 0.0022271700000000, 0.0000000000000000 ] - [ -0.0004509300000000, 0.0011774500000000, 0.0000847400000000 ] - [ -0.0008417600000000, 0.0018071500000000, -0.0000843700000000 ] - [ 0.0000000000000000, 0.0119969900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0013743700000000, 0.0000000000000000 ] - [ -0.0015213100000000, 0.0010112200000000, 0.0010603500000000 ] - [ 0.0003219700000000, 0.0008411700000000, -0.0000607700000000 ] - [ -0.0003219700000000, 0.0008411700000000, -0.0000607700000000 ] - [ 0.0015213100000000, 0.0010112200000000, 0.0010603500000000 ] - [ 0.0008417600000000, 0.0018071500000000, -0.0000843700000000 ] - [ 0.0004509300000000, 0.0011774500000000, 0.0000847400000000 ] - [ -0.0015213100000000, 0.0010112200000000, -0.0010603500000000 ] - [ 0.0003219700000000, 0.0008411700000000, 0.0000607700000000 ] - [ 0.0008417600000000, 0.0018071500000000, 0.0000843700000000 ] - [ 0.0004509300000000, 0.0011774500000000, -0.0000847400000000 ] - [ 0.0000000000000000, 0.0038046200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017855300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017870100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008449400000000, 0.0000000000000000 ] - [ -0.0010268300000000, 0.0019010600000000, -0.0007158200000000 ] - [ 0.0010268300000000, 0.0019010600000000, -0.0007158200000000 ] - [ -0.0004509300000000, 0.0011774500000000, -0.0000847400000000 ] - [ -0.0008417600000000, 0.0018071500000000, 0.0000843700000000 ] - [ -0.0000484200000000, 0.0029881900000000, 0.0000000000000000 ] - [ 0.0000484200000000, 0.0029881900000000, 0.0000000000000000 ] - [ -0.0010268300000000, 0.0019010600000000, 0.0007158200000000 ] - [ 0.0010268300000000, 0.0019010600000000, 0.0007158200000000 ] - [ -0.0004506300000000, 0.0013203200000000, 0.0000000000000000 ] - [ 0.0004506300000000, 0.0013203200000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0002570700000000, -0.0265051700000000 ] - [ 0.0000000000000000, -0.0000160100000000, -0.0008409000000000 ] - [ 0.0000215300000000, 0.0000420300000000, 0.0047426600000000 ] - [ -0.0000215300000000, 0.0000420300000000, 0.0047426600000000 ] - [ -0.0000002400000000, -0.0000279900000000, -0.0001133900000000 ] - [ 0.0000002400000000, -0.0000279900000000, -0.0001133900000000 ] - [ 0.0000000000000000, 0.0000186800000000, 0.0001767800000000 ] - [ 0.0000000000000000, 0.0000194000000000, 0.0001213400000000 ] - [ -0.0000219700000000, 0.0002918500000000, -0.0076320500000000 ] - [ 0.0000219700000000, 0.0002918500000000, -0.0076320500000000 ] - [ 0.0000000000000000, -0.0004763200000000, 0.0380006800000000 ] - [ 0.0000000000000000, -0.0003334200000000, 0.0033236900000000 ] - [ 0.0000000000000000, 0.0003311500000000, -0.0006813400000000 ] - [ 0.0000000000000000, 0.0003259900000000, -0.0005666200000000 ] - [ 0.0000007300000000, -0.0003466500000000, 0.0003063600000000 ] - [ -0.0000007300000000, -0.0003466500000000, 0.0003063600000000 ] - [ 0.0000000000000000, -0.0056422800000000, 0.0045299000000000 ] - [ 0.0000000000000000, -0.0001687300000000, -0.0000789200000000 ] - [ -0.0084284600000000, 0.0042170100000000, -0.0032679500000000 ] - [ 0.0084284600000000, 0.0042170100000000, -0.0032679500000000 ] - [ 0.0000000000000000, 0.0057921400000000, 0.0052766400000000 ] - [ 0.0000000000000000, 0.0002868600000000, 0.0006858700000000 ] - [ 0.0084777000000000, -0.0043659900000000, -0.0040959800000000 ] - [ -0.0084777000000000, -0.0043659900000000, -0.0040959800000000 ] - [ 0.0000072800000000, 0.0014112200000000, 0.0001494800000000 ] - [ -0.0000072800000000, 0.0014112200000000, 0.0001494800000000 ] - [ 0.0000000000000000, -0.0012964600000000, -0.0000702700000000 ] - [ 0.0000000000000000, -0.0001368700000000, 0.0003347300000000 ] - [ -0.0000030800000000, -0.0013059700000000, 0.0009226700000000 ] - [ 0.0000030800000000, -0.0013059700000000, 0.0009226700000000 ] - [ 0.0000000000000000, 0.0011794400000000, -0.0008418500000000 ] - [ 0.0000000000000000, 0.0000202800000000, -0.0004365900000000 ] - [ -0.0033632200000000, -0.0043538400000000, 0.0013251100000000 ] - [ 0.0005530300000000, -0.0001361800000000, 0.0000339200000000 ] - [ 0.0000000000000000, -0.0002634000000000, -0.0012415700000000 ] - [ 0.0000000000000000, -0.0002787500000000, -0.0001996100000000 ] - [ 0.0002177200000000, -0.0017034900000000, -0.0031013500000000 ] - [ -0.0030427800000000, 0.0001796300000000, -0.0003240400000000 ] - [ -0.0000000900000000, 0.0003004900000000, 0.0004102600000000 ] - [ 0.0000000900000000, 0.0003004900000000, 0.0004102600000000 ] - [ -0.0002471700000000, -0.0001781500000000, 0.0000155700000000 ] - [ -0.0041755500000000, 0.0040566100000000, 0.0012589500000000 ] - [ 0.0041755500000000, 0.0040566100000000, 0.0012589500000000 ] - [ 0.0002471700000000, -0.0001781500000000, 0.0000155700000000 ] - [ 0.0030427800000000, 0.0001796300000000, -0.0003240400000000 ] - [ -0.0002177200000000, -0.0017034900000000, -0.0031013500000000 ] - [ -0.0005530300000000, -0.0001361800000000, 0.0000339200000000 ] - [ 0.0033632200000000, -0.0043538400000000, 0.0013251100000000 ] - [ -0.0022533400000000, 0.0001318400000000, -0.0003223000000000 ] - [ 0.0009398200000000, 0.0019105600000000, -0.0028743000000000 ] - [ 0.0000176200000000, -0.0003261800000000, 0.0025162300000000 ] - [ -0.0000176200000000, -0.0003261800000000, 0.0025162300000000 ] - [ 0.0000032100000000, -0.0002550100000000, 0.0054020300000000 ] - [ -0.0000032100000000, -0.0002550100000000, 0.0054020300000000 ] - [ 0.0000000000000000, -0.0021124300000000, -0.0001900000000000 ] - [ 0.0000000000000000, -0.0001112700000000, -0.0000152500000000 ] - [ -0.0009398200000000, 0.0019105600000000, -0.0028743000000000 ] - [ 0.0022533400000000, 0.0001318400000000, -0.0003223000000000 ] - [ 0.0000000000000000, 0.0004010700000000, -0.0086224600000000 ] - [ 0.0000000000000000, 0.0003508500000000, -0.0002686700000000 ] - [ 0.0000000000000000, 0.0021115000000000, -0.0001934000000000 ] - [ 0.0000000000000000, 0.0001116900000000, -0.0000171600000000 ] - [ 0.0000000000000000, 0.0002418800000000, -0.0039833000000000 ] - [ 0.0000000000000000, 0.0002482300000000, -0.0003030500000000 ] - [ 0.0001904200000000, 0.0001463100000000, 0.0000779300000000 ] - [ 0.0002528200000000, 0.0000959600000000, 0.0000734200000000 ] - [ 0.0000000700000000, -0.0003112200000000, -0.0001824000000000 ] - [ -0.0000000700000000, -0.0003112200000000, -0.0001824000000000 ] - [ -0.0004015000000000, 0.0001734900000000, 0.0000008200000000 ] - [ -0.0005739300000000, 0.0004010600000000, -0.0000623200000000 ] - [ 0.0000000000000000, 0.0002653600000000, 0.0011700900000000 ] - [ 0.0000000000000000, 0.0002827000000000, 0.0001414500000000 ] - [ -0.0005663900000000, -0.0004078600000000, 0.0000728700000000 ] - [ -0.0006249200000000, -0.0004566700000000, 0.0000790300000000 ] - [ 0.0006249200000000, -0.0004566700000000, 0.0000790300000000 ] - [ 0.0005663900000000, -0.0004078600000000, 0.0000728700000000 ] - [ 0.0005739300000000, 0.0004010600000000, -0.0000623200000000 ] - [ 0.0004015000000000, 0.0001734900000000, 0.0000008200000000 ] - [ -0.0002528200000000, 0.0000959600000000, 0.0000734200000000 ] - [ -0.0001904200000000, 0.0001463100000000, 0.0000779300000000 ] - [ 0.0002174900000000, -0.0000861300000000, -0.0000808100000000 ] - [ 0.0003887100000000, 0.0001403000000000, -0.0000184000000000 ] - [ 0.0000000000000000, -0.0003466500000000, 0.0000489300000000 ] - [ 0.0000000000000000, -0.0003494100000000, 0.0000679000000000 ] - [ 0.0000000000000000, -0.0002476000000000, 0.0005071100000000 ] - [ 0.0000000000000000, -0.0002492700000000, 0.0000521900000000 ] - [ -0.0009792000000000, 0.0022286700000000, 0.0003059900000000 ] - [ 0.0009792000000000, 0.0022286700000000, 0.0003059900000000 ] - [ -0.0003887100000000, 0.0001403000000000, -0.0000184000000000 ] - [ -0.0002174900000000, -0.0000861300000000, -0.0000808100000000 ] - [ -0.0000002800000000, 0.0003808900000000, -0.0000406400000000 ] - [ 0.0000002800000000, 0.0003808900000000, -0.0000406400000000 ] - [ 0.0009707800000000, -0.0022081100000000, 0.0003022000000000 ] - [ -0.0009707800000000, -0.0022081100000000, 0.0003022000000000 ] - [ -0.0000011200000000, 0.0002538000000000, -0.0005701500000000 ] - [ 0.0000011200000000, 0.0002538000000000, -0.0005701500000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0083054100000000, 0.0145957900000000, 0.0000000000000000 ] - [ 0.0082810400000000, -0.0147495200000000, 0.0000000000000000 ] - [ -0.0218840600000000, 0.0000264900000000, 0.0000000000000000 ] - [ 0.0077823600000000, 0.0000088300000000, 0.0000000000000000 ] - [ -0.0019930700000000, -0.0000380900000000, 0.0000000000000000 ] - [ 0.0019809200000000, -0.0000156800000000, 0.0000000000000000 ] - [ -0.0000010500000000, -0.0004733200000000, 0.0000000000000000 ] - [ -0.0000017900000000, 0.0005284500000000, 0.0000000000000000 ] - [ -0.2728171900000000, 0.0012905700000000, 0.0000000000000000 ] - [ 0.0250423500000000, 0.0003285700000000, 0.0000000000000000 ] - [ 0.0006517900000000, 0.0055735800000000, 0.0000000000000000 ] - [ 0.0006149600000000, -0.0062515100000000, 0.0000000000000000 ] - [ 0.0000013800000000, 0.0005505200000000, 0.0000000000000000 ] - [ -0.0000069200000000, 0.0001007300000000, 0.0000000000000000 ] - [ -0.0069149500000000, -0.0003338100000000, 0.0000000000000000 ] - [ 0.0067661500000000, -0.0003099900000000, 0.0000000000000000 ] - [ 0.0320794600000000, -0.0100345500000000, 0.0134106200000000 ] - [ 0.0321670600000000, 0.0102044900000000, -0.0143938300000000 ] - [ -0.0048408000000000, -0.0000378500000000, 0.0003998900000000 ] - [ 0.0041000100000000, -0.0000612300000000, 0.0003855700000000 ] - [ 0.0320794600000000, -0.0100345500000000, -0.0134106200000000 ] - [ 0.0321670600000000, 0.0102044900000000, 0.0143938300000000 ] - [ -0.0048408000000000, -0.0000378500000000, -0.0003998900000000 ] - [ 0.0041000100000000, -0.0000612300000000, -0.0003855700000000 ] - [ -0.0009480600000000, 0.0000618200000000, -0.0003868100000000 ] - [ 0.0009565900000000, 0.0000578400000000, -0.0003858300000000 ] - [ 0.0002411400000000, -0.0115717300000000, 0.0007662000000000 ] - [ 0.0002037200000000, 0.0115177100000000, 0.0000246600000000 ] - [ -0.0009480600000000, 0.0000618200000000, 0.0003868100000000 ] - [ 0.0009565900000000, 0.0000578400000000, 0.0003858300000000 ] - [ 0.0002411400000000, -0.0115717300000000, -0.0007662000000000 ] - [ 0.0002037200000000, 0.0115177100000000, -0.0000246600000000 ] - [ 0.0393903400000000, 0.0044711200000000, -0.0278844200000000 ] - [ -0.0150840300000000, 0.0009514700000000, 0.0036199900000000 ] - [ -0.0000242900000000, -0.0017858400000000, 0.0000000000000000 ] - [ -0.0000224700000000, 0.0012055300000000, 0.0000000000000000 ] - [ 0.0022491100000000, -0.0014411100000000, -0.0001385800000000 ] - [ -0.0031398200000000, 0.0010830700000000, -0.0001058800000000 ] - [ 0.0276578900000000, -0.0003290700000000, 0.0000000000000000 ] - [ -0.0023337800000000, 0.0002997000000000, 0.0000000000000000 ] - [ 0.0397352400000000, -0.0051330400000000, -0.0295687600000000 ] - [ -0.0158803700000000, -0.0012495700000000, 0.0036719900000000 ] - [ 0.0393903400000000, 0.0044711200000000, 0.0278844200000000 ] - [ -0.0150840300000000, 0.0009514700000000, -0.0036199900000000 ] - [ 0.0031032700000000, 0.0017249700000000, 0.0000982200000000 ] - [ -0.0023151900000000, -0.0007776200000000, 0.0000903100000000 ] - [ 0.0397352400000000, -0.0051330400000000, 0.0295687600000000 ] - [ -0.0158803700000000, -0.0012495700000000, -0.0036719900000000 ] - [ 0.0031032700000000, 0.0017249700000000, -0.0000982200000000 ] - [ -0.0023151900000000, -0.0007776200000000, -0.0000903100000000 ] - [ 0.0320509200000000, 0.0000963400000000, 0.0000000000000000 ] - [ -0.0035638000000000, -0.0003470600000000, 0.0000000000000000 ] - [ 0.0018613100000000, -0.0002645600000000, 0.0000000000000000 ] - [ -0.0016948900000000, -0.0002475600000000, 0.0000000000000000 ] - [ -0.0042561600000000, 0.0123657700000000, 0.0007416700000000 ] - [ -0.0042576400000000, -0.0124415600000000, -0.0007622900000000 ] - [ 0.0022491100000000, -0.0014411100000000, 0.0001385800000000 ] - [ -0.0031398200000000, 0.0010830700000000, 0.0001058800000000 ] - [ -0.0008012800000000, -0.0050471200000000, 0.0000000000000000 ] - [ -0.0007899200000000, 0.0057608600000000, 0.0000000000000000 ] - [ -0.0042561600000000, 0.0123657700000000, -0.0007416700000000 ] - [ -0.0042576400000000, -0.0124415600000000, 0.0007622900000000 ] - [ -0.0077384700000000, 0.0010904100000000, 0.0000000000000000 ] - [ -0.0076900300000000, -0.0005698100000000, 0.0000000000000000 ] - [ 0.0009670500000000, -0.0002343100000000, -0.0001402500000000 ] - [ -0.0001179900000000, -0.0000739600000000, 0.0001121000000000 ] - [ 0.0032826000000000, -0.0002675500000000, 0.0000000000000000 ] - [ -0.0021414000000000, -0.0003101800000000, 0.0000000000000000 ] - [ 0.0021267800000000, -0.0020063500000000, 0.0014051000000000 ] - [ -0.0031578500000000, 0.0025202400000000, -0.0014189800000000 ] - [ -0.0000045000000000, -0.0004667600000000, 0.0000000000000000 ] - [ -0.0000025100000000, 0.0010409300000000, 0.0000000000000000 ] - [ 0.0001168000000000, -0.0000707700000000, -0.0001109700000000 ] - [ -0.0009603700000000, -0.0002307800000000, 0.0001382200000000 ] - [ 0.0009670500000000, -0.0002343100000000, 0.0001402500000000 ] - [ -0.0001179900000000, -0.0000739600000000, -0.0001121000000000 ] - [ 0.0029454200000000, 0.0023068100000000, -0.0014360800000000 ] - [ -0.0023153700000000, -0.0022337000000000, 0.0013912100000000 ] - [ 0.0001168000000000, -0.0000707700000000, 0.0001109700000000 ] - [ -0.0009603700000000, -0.0002307800000000, -0.0001382200000000 ] - [ 0.0029454200000000, 0.0023068100000000, 0.0014360800000000 ] - [ -0.0023153700000000, -0.0022337000000000, -0.0013912100000000 ] - [ 0.0000017200000000, 0.0003672100000000, 0.0000000000000000 ] - [ 0.0000054600000000, -0.0010627300000000, 0.0000000000000000 ] - [ -0.0001635100000000, 0.0029114600000000, 0.0000000000000000 ] - [ -0.0001413200000000, -0.0034238200000000, 0.0000000000000000 ] - [ 0.0008798200000000, -0.0000011800000000, 0.0000007100000000 ] - [ -0.0007498900000000, 0.0000050800000000, -0.0000010700000000 ] - [ 0.0021267800000000, -0.0020063500000000, -0.0014051000000000 ] - [ -0.0031578500000000, 0.0025202400000000, 0.0014189800000000 ] - [ 0.0006875700000000, 0.0003321900000000, 0.0000000000000000 ] - [ -0.0007192600000000, 0.0003443400000000, 0.0000000000000000 ] - [ 0.0008798200000000, -0.0000011800000000, -0.0000007100000000 ] - [ -0.0007498900000000, 0.0000050800000000, 0.0000010700000000 ] - [ 0.0004192400000000, 0.0002493200000000, 0.0000000000000000 ] - [ -0.0004192100000000, 0.0002500200000000, 0.0000000000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0208240900000000, 0.0062928000000000, 0.0000000000000000 ] - [ -0.0208240900000000, 0.0062928000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0070000600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0038187500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0128368100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0030375900000000, 0.0000000000000000 ] - [ -0.0012748300000000, 0.0050447400000000, 0.0000000000000000 ] - [ 0.0012748300000000, 0.0050447400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.8802419200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0123959700000000, 0.0000000000000000 ] - [ 0.0058896100000000, 0.0031514400000000, 0.0000000000000000 ] - [ -0.0058896100000000, 0.0031514400000000, 0.0000000000000000 ] - [ -0.0002321800000000, 0.0106252300000000, 0.0000000000000000 ] - [ 0.0002321800000000, 0.0106252300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0117750700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004232600000000, 0.0000000000000000 ] - [ -0.0010162100000000, -0.0160494300000000, -0.0031141200000000 ] - [ 0.0010162100000000, -0.0160494300000000, -0.0031141200000000 ] - [ 0.0000000000000000, 0.0133351500000000, 0.0074342200000000 ] - [ 0.0000000000000000, 0.0046256100000000, -0.0000225500000000 ] - [ -0.0010162100000000, -0.0160494300000000, 0.0031141200000000 ] - [ 0.0010162100000000, -0.0160494300000000, 0.0031141200000000 ] - [ 0.0000000000000000, 0.0133351500000000, -0.0074342200000000 ] - [ 0.0000000000000000, 0.0046256100000000, 0.0000225500000000 ] - [ 0.0000000000000000, 0.0087799000000000, -0.0002500000000000 ] - [ 0.0000000000000000, 0.0056245400000000, -0.0005301000000000 ] - [ -0.0092777200000000, 0.0026174300000000, -0.0041726500000000 ] - [ 0.0092777200000000, 0.0026174300000000, -0.0041726500000000 ] - [ 0.0000000000000000, 0.0087799000000000, 0.0002500000000000 ] - [ 0.0000000000000000, 0.0056245400000000, 0.0005301000000000 ] - [ -0.0092777200000000, 0.0026174300000000, 0.0041726500000000 ] - [ 0.0092777200000000, 0.0026174300000000, 0.0041726500000000 ] - [ 0.0046164700000000, 0.0271619400000000, -0.0057999500000000 ] - [ 0.0009421200000000, 0.0034713700000000, 0.0004918000000000 ] - [ -0.0003334000000000, -0.0047517700000000, 0.0000000000000000 ] - [ 0.0003334000000000, -0.0047517700000000, 0.0000000000000000 ] - [ -0.0035937200000000, -0.0038845100000000, -0.0047821600000000 ] - [ 0.0012936400000000, -0.0007972400000000, -0.0000572900000000 ] - [ 0.0000000000000000, 0.4175649300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0062069900000000, 0.0000000000000000 ] - [ -0.0046164700000000, 0.0271619400000000, 0.0057999500000000 ] - [ -0.0009421200000000, 0.0034713700000000, -0.0004918000000000 ] - [ 0.0046164700000000, 0.0271619400000000, 0.0057999500000000 ] - [ 0.0009421200000000, 0.0034713700000000, -0.0004918000000000 ] - [ 0.0035937200000000, -0.0038845100000000, -0.0047821600000000 ] - [ -0.0012936400000000, -0.0007972400000000, -0.0000572900000000 ] - [ -0.0046164700000000, 0.0271619400000000, -0.0057999500000000 ] - [ -0.0009421200000000, 0.0034713700000000, 0.0004918000000000 ] - [ 0.0035937200000000, -0.0038845100000000, 0.0047821600000000 ] - [ -0.0012936400000000, -0.0007972400000000, 0.0000572900000000 ] - [ 0.0000000000000000, 0.3533152800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0057024600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0086937300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0015787600000000, 0.0000000000000000 ] - [ 0.0036616100000000, 0.0085794200000000, -0.0037338200000000 ] - [ -0.0036616100000000, 0.0085794200000000, -0.0037338200000000 ] - [ -0.0035937200000000, -0.0038845100000000, 0.0047821600000000 ] - [ 0.0012936400000000, -0.0007972400000000, 0.0000572900000000 ] - [ -0.0011799600000000, 0.0028090100000000, 0.0000000000000000 ] - [ 0.0011799600000000, 0.0028090100000000, 0.0000000000000000 ] - [ 0.0036616100000000, 0.0085794200000000, 0.0037338200000000 ] - [ -0.0036616100000000, 0.0085794200000000, 0.0037338200000000 ] - [ -0.0017199200000000, 0.0045884900000000, 0.0000000000000000 ] - [ 0.0017199200000000, 0.0045884900000000, 0.0000000000000000 ] - [ 0.0007491900000000, -0.0031480200000000, -0.0001084100000000 ] - [ 0.0008590800000000, -0.0021050300000000, -0.0000236400000000 ] - [ 0.0000000000000000, -0.0027454500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0022820700000000, 0.0000000000000000 ] - [ -0.0034596900000000, -0.0025229000000000, 0.0017519000000000 ] - [ 0.0020806100000000, -0.0006830700000000, 0.0009956600000000 ] - [ -0.0003406700000000, -0.0052459000000000, 0.0000000000000000 ] - [ 0.0003406700000000, -0.0052459000000000, 0.0000000000000000 ] - [ -0.0007491900000000, -0.0031480200000000, 0.0001084100000000 ] - [ -0.0008590800000000, -0.0021050300000000, 0.0000236400000000 ] - [ 0.0007491900000000, -0.0031480200000000, 0.0001084100000000 ] - [ 0.0008590800000000, -0.0021050300000000, 0.0000236400000000 ] - [ 0.0034596900000000, -0.0025229000000000, 0.0017519000000000 ] - [ -0.0020806100000000, -0.0006830700000000, 0.0009956600000000 ] - [ -0.0007491900000000, -0.0031480200000000, -0.0001084100000000 ] - [ -0.0008590800000000, -0.0021050300000000, -0.0000236400000000 ] - [ 0.0034596900000000, -0.0025229000000000, -0.0017519000000000 ] - [ -0.0020806100000000, -0.0006830700000000, -0.0009956600000000 ] - [ 0.0005901000000000, -0.0058158200000000, 0.0000000000000000 ] - [ -0.0005901000000000, -0.0058158200000000, 0.0000000000000000 ] - [ 0.0049047200000000, -0.0026873700000000, 0.0000000000000000 ] - [ -0.0049047200000000, -0.0026873700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0082346900000000, 0.0013661300000000 ] - [ 0.0000000000000000, -0.0048242700000000, 0.0002284000000000 ] - [ -0.0034596900000000, -0.0025229000000000, -0.0017519000000000 ] - [ 0.0020806100000000, -0.0006830700000000, -0.0009956600000000 ] - [ 0.0000000000000000, -0.0057793100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0023997900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0082346900000000, -0.0013661300000000 ] - [ 0.0000000000000000, -0.0048242700000000, -0.0002284000000000 ] - [ 0.0000000000000000, -0.0030225300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0018157200000000, 0.0000000000000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0210185900000000, -0.0063002900000000, 0.0000000000000000 ] - [ 0.0210185900000000, -0.0063002900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0072263100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0039133200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0128006100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0030977500000000, 0.0000000000000000 ] - [ 0.0012588300000000, -0.0049827500000000, 0.0000000000000000 ] - [ -0.0012588300000000, -0.0049827500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.8786834100000001, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0130312500000000, 0.0000000000000000 ] - [ -0.0059393600000000, -0.0037167700000000, 0.0000000000000000 ] - [ 0.0059393600000000, -0.0037167700000000, 0.0000000000000000 ] - [ 0.0002146900000000, -0.0099451200000000, 0.0000000000000000 ] - [ -0.0002146900000000, -0.0099451200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0124557100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003035600000000, 0.0000000000000000 ] - [ 0.0011965100000000, 0.0159045500000000, 0.0023952400000000 ] - [ -0.0011965100000000, 0.0159045500000000, 0.0023952400000000 ] - [ 0.0000000000000000, -0.0134944900000000, -0.0067797100000000 ] - [ 0.0000000000000000, -0.0047100400000000, 0.0007953300000000 ] - [ 0.0011965100000000, 0.0159045500000000, -0.0023952400000000 ] - [ -0.0011965100000000, 0.0159045500000000, -0.0023952400000000 ] - [ 0.0000000000000000, -0.0134944900000000, 0.0067797100000000 ] - [ 0.0000000000000000, -0.0047100400000000, -0.0007953300000000 ] - [ 0.0000000000000000, -0.0086653600000000, -0.0005235700000000 ] - [ 0.0000000000000000, -0.0054871200000000, -0.0002446200000000 ] - [ 0.0092001000000000, -0.0027747800000000, 0.0048914700000000 ] - [ -0.0092001000000000, -0.0027747800000000, 0.0048914700000000 ] - [ 0.0000000000000000, -0.0086653600000000, 0.0005235700000000 ] - [ 0.0000000000000000, -0.0054871200000000, 0.0002446200000000 ] - [ 0.0092001000000000, -0.0027747800000000, -0.0048914700000000 ] - [ -0.0092001000000000, -0.0027747800000000, -0.0048914700000000 ] - [ -0.0038755400000000, -0.0274803200000000, 0.0058834900000000 ] - [ -0.0000439500000000, -0.0037743800000000, -0.0005042400000000 ] - [ 0.0003367600000000, 0.0041711800000000, 0.0000000000000000 ] - [ -0.0003367600000000, 0.0041711800000000, 0.0000000000000000 ] - [ 0.0028173300000000, 0.0041972800000000, 0.0048352400000000 ] - [ -0.0021128000000000, 0.0010930700000000, 0.0000534000000000 ] - [ 0.0000000000000000, -0.3950931800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0055545500000000, 0.0000000000000000 ] - [ 0.0038755400000000, -0.0274803200000000, -0.0058834900000000 ] - [ 0.0000439500000000, -0.0037743800000000, 0.0005042400000000 ] - [ -0.0038755400000000, -0.0274803200000000, -0.0058834900000000 ] - [ -0.0000439500000000, -0.0037743800000000, 0.0005042400000000 ] - [ -0.0028173300000000, 0.0041972800000000, 0.0048352400000000 ] - [ 0.0021128000000000, 0.0010930700000000, 0.0000534000000000 ] - [ 0.0038755400000000, -0.0274803200000000, 0.0058834900000000 ] - [ 0.0000439500000000, -0.0037743800000000, -0.0005042400000000 ] - [ -0.0028173300000000, 0.0041972800000000, -0.0048352400000000 ] - [ 0.0021128000000000, 0.0010930700000000, -0.0000534000000000 ] - [ 0.0000000000000000, -0.3736544800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0064731600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0083171700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010644300000000, 0.0000000000000000 ] - [ -0.0036370400000000, -0.0084247700000000, 0.0036915300000000 ] - [ 0.0036370400000000, -0.0084247700000000, 0.0036915300000000 ] - [ 0.0028173300000000, 0.0041972800000000, -0.0048352400000000 ] - [ -0.0021128000000000, 0.0010930700000000, -0.0000534000000000 ] - [ 0.0011723300000000, -0.0022088100000000, 0.0000000000000000 ] - [ -0.0011723300000000, -0.0022088100000000, 0.0000000000000000 ] - [ -0.0036370400000000, -0.0084247700000000, -0.0036915300000000 ] - [ 0.0036370400000000, -0.0084247700000000, -0.0036915300000000 ] - [ 0.0016403200000000, -0.0040305800000000, 0.0000000000000000 ] - [ -0.0016403200000000, -0.0040305800000000, 0.0000000000000000 ] - [ 0.0000657000000000, 0.0028327500000000, 0.0001012900000000 ] - [ -0.0000350600000000, 0.0017893100000000, 0.0000129500000000 ] - [ 0.0000000000000000, 0.0022198600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0027890600000000, 0.0000000000000000 ] - [ 0.0026161300000000, 0.0028288500000000, -0.0017313000000000 ] - [ -0.0028808600000000, 0.0010052900000000, -0.0009914200000000 ] - [ 0.0003460400000000, 0.0058082000000000, 0.0000000000000000 ] - [ -0.0003460400000000, 0.0058082000000000, 0.0000000000000000 ] - [ -0.0000657000000000, 0.0028327500000000, -0.0001012900000000 ] - [ 0.0000350600000000, 0.0017893100000000, -0.0000129500000000 ] - [ 0.0000657000000000, 0.0028327500000000, -0.0001012900000000 ] - [ -0.0000350600000000, 0.0017893100000000, -0.0000129500000000 ] - [ -0.0026161300000000, 0.0028288500000000, -0.0017313000000000 ] - [ 0.0028808600000000, 0.0010052900000000, -0.0009914200000000 ] - [ -0.0000657000000000, 0.0028327500000000, 0.0001012900000000 ] - [ 0.0000350600000000, 0.0017893100000000, 0.0000129500000000 ] - [ -0.0026161300000000, 0.0028288500000000, 0.0017313000000000 ] - [ 0.0028808600000000, 0.0010052900000000, 0.0009914200000000 ] - [ -0.0005838500000000, 0.0051076800000000, 0.0000000000000000 ] - [ 0.0005838500000000, 0.0051076800000000, 0.0000000000000000 ] - [ -0.0048588300000000, 0.0021887800000000, 0.0000000000000000 ] - [ 0.0048588300000000, 0.0021887800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0082495500000000, -0.0013811600000000 ] - [ 0.0000000000000000, 0.0048062300000000, -0.0002267700000000 ] - [ 0.0026161300000000, 0.0028288500000000, 0.0017313000000000 ] - [ -0.0028808600000000, 0.0010052900000000, 0.0009914200000000 ] - [ 0.0000000000000000, 0.0064661400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0030955700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0082495500000000, 0.0013811600000000 ] - [ 0.0000000000000000, 0.0048062300000000, 0.0002267700000000 ] - [ 0.0000000000000000, 0.0035243600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0023122300000000, 0.0000000000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000449000000000, -0.0000222100000000, -0.0076320700000000 ] - [ -0.0000449000000000, -0.0000222100000000, -0.0076320700000000 ] - [ 0.0000000000000000, -0.0000829000000000, 0.0379989700000000 ] - [ 0.0000000000000000, 0.0000175600000000, 0.0033237600000000 ] - [ 0.0000000000000000, -0.0000468900000000, -0.0006811000000000 ] - [ 0.0000000000000000, -0.0000265700000000, -0.0005663600000000 ] - [ -0.0000026000000000, 0.0000312100000000, 0.0003060200000000 ] - [ 0.0000026000000000, 0.0000312100000000, 0.0003060200000000 ] - [ 0.0000000000000000, 0.0013362800000000, -0.2659964900000000 ] - [ 0.0000000000000000, 0.0003154900000000, -0.0153870700000000 ] - [ 0.0000059600000000, -0.0003450700000000, 0.0017737600000000 ] - [ -0.0000059600000000, -0.0003450700000000, 0.0017737600000000 ] - [ 0.0000013600000000, 0.0003319900000000, -0.0001373200000000 ] - [ -0.0000013600000000, 0.0003319900000000, -0.0001373200000000 ] - [ 0.0000000000000000, -0.0002597200000000, 0.0039223600000000 ] - [ 0.0000000000000000, -0.0003131000000000, 0.0028029100000000 ] - [ 0.0336702300000000, -0.0124158400000000, 0.0226195100000000 ] - [ -0.0336702300000000, -0.0124158400000000, 0.0226195100000000 ] - [ 0.0000000000000000, 0.0008833100000000, -0.0004229000000000 ] - [ 0.0000000000000000, 0.0000415900000000, 0.0002833000000000 ] - [ -0.0339402000000000, 0.0126043300000000, 0.0234244700000000 ] - [ 0.0339402000000000, 0.0126043300000000, 0.0234244700000000 ] - [ 0.0000000000000000, -0.0009566700000000, -0.0012433100000000 ] - [ 0.0000000000000000, -0.0001526700000000, -0.0004945400000000 ] - [ 0.0000000000000000, 0.0003109500000000, -0.0002666900000000 ] - [ 0.0000000000000000, 0.0000796300000000, -0.0003512500000000 ] - [ 0.0002287600000000, -0.0069978500000000, -0.0021895300000000 ] - [ -0.0002287600000000, -0.0069978500000000, -0.0021895300000000 ] - [ 0.0000000000000000, -0.0001822800000000, 0.0005041600000000 ] - [ 0.0000000000000000, 0.0000411300000000, 0.0004213200000000 ] - [ -0.0002076000000000, 0.0069095000000000, -0.0029979900000000 ] - [ 0.0002076000000000, 0.0069095000000000, -0.0029979900000000 ] - [ -0.0230203300000000, -0.0062539200000000, 0.0389729400000000 ] - [ -0.0120003100000000, 0.0000914500000000, 0.0015198700000000 ] - [ -0.0000007400000000, -0.0002878500000000, -0.0000767700000000 ] - [ 0.0000007400000000, -0.0002878500000000, -0.0000767700000000 ] - [ -0.0008533300000000, -0.0009508000000000, -0.0006130100000000 ] - [ -0.0004776300000000, 0.0000654200000000, 0.0000673600000000 ] - [ 0.0000000000000000, -0.0002479100000000, 0.0276273600000000 ] - [ 0.0000000000000000, 0.0002841500000000, 0.0009331800000000 ] - [ -0.0221949900000000, 0.0055487700000000, 0.0374662100000000 ] - [ -0.0128194100000000, -0.0003950300000000, 0.0015306900000000 ] - [ 0.0221949900000000, 0.0055487700000000, 0.0374662100000000 ] - [ 0.0128194100000000, -0.0003950300000000, 0.0015306900000000 ] - [ 0.0008533300000000, -0.0009508000000000, -0.0006130100000000 ] - [ 0.0004776300000000, 0.0000654200000000, 0.0000673600000000 ] - [ 0.0230203300000000, -0.0062539200000000, 0.0389729400000000 ] - [ 0.0120003100000000, 0.0000914500000000, 0.0015198700000000 ] - [ -0.0000068600000000, 0.0012593300000000, -0.0005614600000000 ] - [ 0.0003521300000000, 0.0002482600000000, 0.0000927200000000 ] - [ 0.0000000000000000, 0.0000152900000000, 0.0288966300000000 ] - [ 0.0000000000000000, -0.0003290000000000, 0.0011592200000000 ] - [ 0.0000000000000000, -0.0002693300000000, 0.0007819900000000 ] - [ 0.0000000000000000, -0.0002487600000000, 0.0001367800000000 ] - [ 0.0045288100000000, -0.0099318600000000, -0.0011553200000000 ] - [ -0.0045288100000000, -0.0099318600000000, -0.0011553200000000 ] - [ 0.0000068600000000, 0.0012593300000000, -0.0005614600000000 ] - [ -0.0003521300000000, 0.0002482600000000, 0.0000927200000000 ] - [ 0.0000060000000000, 0.0003716700000000, -0.0021139600000000 ] - [ -0.0000060000000000, 0.0003716700000000, -0.0021139600000000 ] - [ -0.0045153300000000, 0.0098721700000000, -0.0011758800000000 ] - [ 0.0045153300000000, 0.0098721700000000, -0.0011758800000000 ] - [ 0.0000278000000000, 0.0002446600000000, -0.0193754700000000 ] - [ -0.0000278000000000, 0.0002446600000000, -0.0193754700000000 ] - [ 0.0003695500000000, -0.0001270900000000, 0.0000172500000000 ] - [ 0.0004030000000000, -0.0001717500000000, 0.0000023900000000 ] - [ 0.0000000000000000, -0.0003622500000000, -0.0045324700000000 ] - [ 0.0000000000000000, -0.0002966600000000, -0.0007167900000000 ] - [ -0.0011698200000000, 0.0014871800000000, -0.0004492800000000 ] - [ -0.0014884100000000, 0.0016233100000000, -0.0004001100000000 ] - [ -0.0000007700000000, 0.0002760000000000, 0.0000376100000000 ] - [ 0.0000007700000000, 0.0002760000000000, 0.0000376100000000 ] - [ -0.0004668300000000, -0.0001895500000000, 0.0000361300000000 ] - [ -0.0004292200000000, -0.0001436800000000, 0.0000210300000000 ] - [ 0.0004668300000000, -0.0001895500000000, 0.0000361300000000 ] - [ 0.0004292200000000, -0.0001436800000000, 0.0000210300000000 ] - [ 0.0011698200000000, 0.0014871800000000, -0.0004492800000000 ] - [ 0.0014884100000000, 0.0016233100000000, -0.0004001100000000 ] - [ -0.0003695500000000, -0.0001270900000000, 0.0000172500000000 ] - [ -0.0004030000000000, -0.0001717500000000, 0.0000023900000000 ] - [ -0.0003317000000000, -0.0011775700000000, -0.0004016700000000 ] - [ -0.0006580800000000, -0.0013160700000000, -0.0003797800000000 ] - [ -0.0000010900000000, -0.0003418000000000, 0.0000775400000000 ] - [ 0.0000010900000000, -0.0003418000000000, 0.0000775400000000 ] - [ -0.0000088500000000, -0.0002483300000000, 0.0029233700000000 ] - [ 0.0000088500000000, -0.0002483300000000, 0.0029233700000000 ] - [ 0.0000000000000000, 0.0004610900000000, 0.0000646000000000 ] - [ 0.0000000000000000, 0.0000549300000000, 0.0000060300000000 ] - [ 0.0003317000000000, -0.0011775700000000, -0.0004016700000000 ] - [ 0.0006580800000000, -0.0013160700000000, -0.0003797800000000 ] - [ 0.0000000000000000, 0.0003356600000000, -0.0002364200000000 ] - [ 0.0000000000000000, 0.0003380300000000, -0.0003242100000000 ] - [ 0.0000000000000000, -0.0004711800000000, 0.0000594800000000 ] - [ 0.0000000000000000, -0.0000573500000000, 0.0000057300000000 ] - [ 0.0000000000000000, 0.0002441600000000, -0.0001286900000000 ] - [ 0.0000000000000000, 0.0002460000000000, -0.0000379800000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0118356300000000, -0.0000286700000000, 0.0000073900000000 ] - [ 0.0064028900000000, -0.0000214600000000, 0.0000017700000000 ] - [ 0.0074176400000000, -0.0080735300000000, -0.0084888400000000 ] - [ 0.0073645300000000, 0.0080392000000000, 0.0084175700000000 ] - [ -0.0000046800000000, 0.0013329900000000, -0.0000055400000000 ] - [ 0.0000019600000000, -0.0013840800000000, 0.0000051400000000 ] - [ -0.0011097300000000, 0.0000249400000000, 0.0000002100000000 ] - [ 0.0011422100000000, 0.0000257800000000, -0.0000003000000000 ] - [ 0.0321563300000000, -0.0008139500000000, 0.0338774000000000 ] - [ 0.0320902500000000, 0.0013883300000000, -0.0337345000000000 ] - [ -0.0048419100000000, -0.0003331100000000, -0.0000013000000000 ] - [ 0.0041007000000000, -0.0003393700000000, -0.0000006200000000 ] - [ -0.0009510100000000, 0.0003349400000000, -0.0000005900000000 ] - [ 0.0009578800000000, 0.0003402600000000, -0.0000000700000000 ] - [ 0.0002108600000000, 0.0089379900000000, -0.0002168000000000 ] - [ 0.0002346600000000, -0.0095365400000000, 0.0002194700000000 ] - [ -0.4316196300000000, 0.0067176600000000, -0.0057568800000000 ] - [ 0.0169691800000000, 0.0000564400000000, -0.0003842500000000 ] - [ 0.0005402800000000, -0.0019743100000000, -0.0002526100000000 ] - [ 0.0005417100000000, 0.0018582800000000, 0.0010293200000000 ] - [ -0.0126212300000000, 0.0000675000000000, 0.0003776800000000 ] - [ 0.0113854200000000, 0.0000496500000000, 0.0003721800000000 ] - [ -0.0001280400000000, -0.0015601400000000, 0.0006375100000000 ] - [ -0.0001238200000000, 0.0014454000000000, -0.0014127900000000 ] - [ -0.0000085900000000, -0.0004792900000000, -0.0002414400000000 ] - [ -0.0000128000000000, 0.0005983100000000, -0.0005281400000000 ] - [ -0.0015022600000000, -0.0000655500000000, 0.0003925100000000 ] - [ 0.0037568000000000, -0.0000560200000000, 0.0003874700000000 ] - [ 0.0000050900000000, -0.0003509400000000, 0.0001993900000000 ] - [ 0.0000007300000000, 0.0004705300000000, 0.0005699100000000 ] - [ -0.0039397000000000, -0.0000767700000000, -0.0003961200000000 ] - [ 0.0036288900000000, -0.0000601800000000, -0.0003860500000000 ] - [ 0.0110911200000000, -0.0013610600000000, -0.0094503700000000 ] - [ -0.0081698700000000, 0.0005226400000000, 0.0044730700000000 ] - [ 0.0002618500000000, -0.0002953400000000, -0.0000001900000000 ] - [ -0.0002430700000000, -0.0002928800000000, -0.0000002100000000 ] - [ 0.0011594500000000, 0.0021376800000000, 0.0010979000000000 ] - [ -0.0019960500000000, -0.0008948300000000, -0.0007318900000000 ] - [ -0.0015657400000000, -0.0064925100000000, -0.0024383000000000 ] - [ -0.0015646300000000, 0.0072030700000000, 0.0024174600000000 ] - [ -0.0137689500000000, -0.0004048600000000, 0.0054840900000000 ] - [ 0.1602112900000000, 0.0780810000000000, -0.0461669500000000 ] - [ 0.1690679800000000, -0.0840072100000000, 0.0507098200000000 ] - [ -0.0129650800000000, 0.0000965100000000, -0.0055225800000000 ] - [ -0.0011972700000000, 0.0012081600000000, 0.0007381200000000 ] - [ 0.0019525200000000, -0.0018217800000000, -0.0010876600000000 ] - [ -0.0089575300000000, -0.0008306700000000, -0.0044467900000000 ] - [ 0.0102707600000000, 0.0010349000000000, 0.0094338700000000 ] - [ -0.0010138600000000, 0.0012492500000000, -0.0006422700000000 ] - [ 0.0018744200000000, -0.0007410800000000, 0.0004467700000000 ] - [ -0.0032974800000000, 0.0086626600000000, -0.0029065600000000 ] - [ -0.0033162800000000, -0.0094727600000000, 0.0029299200000000 ] - [ -0.0000416400000000, 0.0009804400000000, -0.0001967700000000 ] - [ -0.0000433700000000, -0.0014822700000000, 0.0001962500000000 ] - [ 0.0028140200000000, 0.0000211700000000, -0.0000143000000000 ] - [ -0.0025248600000000, 0.0000031800000000, 0.0000017900000000 ] - [ 0.0010812700000000, 0.0010537300000000, -0.0004546400000000 ] - [ -0.0018136200000000, -0.0009360000000000, 0.0006363700000000 ] - [ 0.0037985700000000, 0.0003693100000000, 0.0000045300000000 ] - [ -0.0024701100000000, 0.0003801300000000, 0.0000006600000000 ] - [ 0.0238641800000000, -0.0009447300000000, -0.0001649000000000 ] - [ -0.0031928000000000, -0.0000008800000000, -0.0000015700000000 ] - [ 0.0272560300000000, 0.0002899400000000, 0.0009158600000000 ] - [ -0.0048100500000000, 0.0002481700000000, 0.0000049500000000 ] - [ 0.0000632600000000, -0.0001669700000000, 0.0001890400000000 ] - [ 0.0007483200000000, -0.0001487200000000, -0.0001875000000000 ] - [ -0.0016940500000000, -0.0079774600000000, 0.0016210200000000 ] - [ -0.0016739100000000, 0.0072844100000000, -0.0015914400000000 ] - [ -0.0023793900000000, -0.0000937800000000, -0.0007233200000000 ] - [ 0.0024717700000000, -0.0009808900000000, 0.0012843500000000 ] - [ 0.0002325200000000, 0.0002782800000000, 0.0000000500000000 ] - [ -0.0002320100000000, 0.0002915200000000, 0.0000001800000000 ] - [ -0.0000527000000000, -0.0001386000000000, -0.0001877300000000 ] - [ -0.0007627700000000, -0.0001762700000000, 0.0001881100000000 ] - [ 0.0000434700000000, -0.0001385900000000, -0.0001970100000000 ] - [ 0.0007638900000000, -0.0001805100000000, 0.0001873300000000 ] - [ 0.0033145800000000, 0.0013203600000000, -0.0012940800000000 ] - [ -0.0015772200000000, 0.0004026400000000, 0.0007269200000000 ] - [ -0.0000683400000000, -0.0001706100000000, 0.0001878600000000 ] - [ -0.0007431000000000, -0.0001479800000000, -0.0001801200000000 ] - [ 0.0023163700000000, -0.0000902500000000, 0.0007377100000000 ] - [ -0.0015353800000000, 0.0003742900000000, -0.0007735400000000 ] - [ 0.0003336400000000, -0.0003539200000000, -0.0000004400000000 ] - [ -0.0003364900000000, -0.0003751900000000, -0.0000003100000000 ] - [ 0.0012351600000000, -0.0002259700000000, 0.0000206700000000 ] - [ -0.0015924300000000, -0.0002474300000000, -0.0000005600000000 ] - [ 0.0000164600000000, 0.0006854500000000, -0.0001745900000000 ] - [ 0.0000152800000000, -0.0006830900000000, 0.0001763200000000 ] - [ -0.0023391000000000, -0.0000634200000000, 0.0007710300000000 ] - [ 0.0014979100000000, 0.0004101100000000, -0.0007306600000000 ] - [ 0.0000795200000000, -0.0012353900000000, -0.0000897300000000 ] - [ 0.0000770200000000, 0.0019513000000000, 0.0000891000000000 ] - [ -0.0000911000000000, 0.0009123700000000, 0.0001407100000000 ] - [ -0.0000918900000000, -0.0009090100000000, -0.0001426500000000 ] - [ 0.0000007500000000, 0.0002201900000000, 0.0000223900000000 ] - [ -0.0000002600000000, 0.0002757800000000, -0.0000227000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0078183500000000, -0.0056725800000000 ] - [ 0.0000000000000000, 0.0014671500000000, -0.0002277700000000 ] - [ -0.0060062500000000, 0.0008785300000000, 0.0042762400000000 ] - [ 0.0060062500000000, 0.0008785300000000, 0.0042762400000000 ] - [ 0.0029533100000000, 0.0025422700000000, 0.0013604600000000 ] - [ -0.0029533100000000, 0.0025422700000000, 0.0013604600000000 ] - [ 0.0000000000000000, 0.0053875300000000, -0.0012398300000000 ] - [ 0.0000000000000000, 0.0026404400000000, -0.0000788100000000 ] - [ -0.0101336300000000, -0.0156448100000000, -0.0125097500000000 ] - [ 0.0101336300000000, -0.0156448100000000, -0.0125097500000000 ] - [ 0.0000000000000000, 0.0130242300000000, 0.0009141500000000 ] - [ 0.0000000000000000, 0.0043577000000000, 0.0000962000000000 ] - [ 0.0000000000000000, 0.0090379600000000, 0.0002468100000000 ] - [ 0.0000000000000000, 0.0058774200000000, 0.0000193100000000 ] - [ 0.0115557900000000, 0.0023758300000000, -0.0069619400000000 ] - [ -0.0115557900000000, 0.0023758300000000, -0.0069619400000000 ] - [ 0.0000000000000000, -0.4880218800000000, -0.0048103800000000 ] - [ 0.0000000000000000, -0.0086114500000000, 0.0020994200000000 ] - [ -0.0018996300000000, 0.0049118500000000, -0.0001163500000000 ] - [ 0.0018996300000000, 0.0049118500000000, -0.0001163500000000 ] - [ 0.0000000000000000, -0.0131737000000000, -0.0007305400000000 ] - [ 0.0000000000000000, -0.0068655900000000, -0.0005315500000000 ] - [ -0.0014895700000000, 0.0046781000000000, -0.0001348600000000 ] - [ 0.0014895700000000, 0.0046781000000000, -0.0001348600000000 ] - [ 0.0005427500000000, 0.0051880400000000, -0.0004456500000000 ] - [ -0.0005427500000000, 0.0051880400000000, -0.0004456500000000 ] - [ 0.0000000000000000, 0.0739894500000000, 0.0160069400000000 ] - [ 0.0000000000000000, -0.0067096000000000, 0.0022042800000000 ] - [ 0.0004145800000000, 0.0050077300000000, 0.0004002300000000 ] - [ -0.0004145800000000, 0.0050077300000000, 0.0004002300000000 ] - [ 0.0000000000000000, -0.0051706100000000, 0.0091115100000000 ] - [ 0.0000000000000000, -0.0059203500000000, -0.0017511000000000 ] - [ -0.0019273900000000, 0.0028525300000000, 0.0029690900000000 ] - [ -0.0012934700000000, 0.0014675400000000, 0.0015148900000000 ] - [ 0.0000000000000000, -0.0051294000000000, 0.0000055700000000 ] - [ 0.0000000000000000, -0.0032698800000000, -0.0000044900000000 ] - [ 0.0013904900000000, -0.0021650300000000, 0.0005718400000000 ] - [ -0.0010386600000000, -0.0010759600000000, -0.0000916100000000 ] - [ -0.0028424500000000, 0.0138720700000000, -0.0011043400000000 ] - [ 0.0028424500000000, 0.0138720700000000, -0.0011043400000000 ] - [ 0.0028952500000000, 0.0015533900000000, -0.0021994200000000 ] - [ 0.0726593100000000, 0.0793549300000000, -0.0265704900000000 ] - [ -0.0726593100000000, 0.0793549300000000, -0.0265704900000000 ] - [ -0.0028952500000000, 0.0015533900000000, -0.0021994200000000 ] - [ 0.0010386600000000, -0.0010759600000000, -0.0000916100000000 ] - [ -0.0013904900000000, -0.0021650300000000, 0.0005718400000000 ] - [ 0.0012934700000000, 0.0014675400000000, 0.0015148900000000 ] - [ 0.0019273900000000, 0.0028525300000000, 0.0029690900000000 ] - [ 0.0009170900000000, -0.0010831600000000, 0.0000437800000000 ] - [ -0.0013833800000000, -0.0015662100000000, -0.0007542600000000 ] - [ 0.0012336400000000, -0.0021783200000000, 0.0003132000000000 ] - [ -0.0012336400000000, -0.0021783200000000, 0.0003132000000000 ] - [ 0.0005861300000000, -0.0018569600000000, 0.0001244100000000 ] - [ -0.0005861300000000, -0.0018569600000000, 0.0001244100000000 ] - [ 0.0000000000000000, 0.0126805100000000, -0.0034058200000000 ] - [ 0.0000000000000000, 0.0060886200000000, -0.0000263200000000 ] - [ 0.0013833800000000, -0.0015662100000000, -0.0007542600000000 ] - [ -0.0009170900000000, -0.0010831600000000, 0.0000437800000000 ] - [ 0.0000000000000000, -0.0087657400000000, -0.0033933800000000 ] - [ 0.0000000000000000, -0.0011472700000000, -0.0000610100000000 ] - [ 0.0000000000000000, 0.2641460900000000, 0.0473719800000000 ] - [ 0.0000000000000000, 0.0069681000000000, -0.0000947000000000 ] - [ 0.0000000000000000, 0.0261650400000000, 0.0291639200000000 ] - [ 0.0000000000000000, 0.0025122400000000, -0.0008096500000000 ] - [ 0.0003857100000000, -0.0017045200000000, 0.0000457000000000 ] - [ 0.0010900900000000, -0.0019774400000000, -0.0001050700000000 ] - [ -0.0033088400000000, 0.0017829400000000, 0.0017298600000000 ] - [ 0.0033088400000000, 0.0017829400000000, 0.0017298600000000 ] - [ -0.0030414400000000, 0.0010599500000000, -0.0019384900000000 ] - [ 0.0113631900000000, -0.0142543300000000, 0.0044813000000000 ] - [ 0.0000000000000000, -0.0041012800000000, 0.0000044300000000 ] - [ 0.0000000000000000, -0.0028319300000000, 0.0000025400000000 ] - [ -0.0010581900000000, -0.0022050800000000, 0.0000372800000000 ] - [ -0.0003595800000000, -0.0017266500000000, -0.0000591300000000 ] - [ 0.0003595800000000, -0.0017266500000000, -0.0000591300000000 ] - [ 0.0010581900000000, -0.0022050800000000, 0.0000372800000000 ] - [ -0.0113631900000000, -0.0142543300000000, 0.0044813000000000 ] - [ 0.0030414400000000, 0.0010599500000000, -0.0019384900000000 ] - [ -0.0010900900000000, -0.0019774400000000, -0.0001050700000000 ] - [ -0.0003857100000000, -0.0017045200000000, 0.0000457000000000 ] - [ -0.0010705600000000, -0.0000254100000000, -0.0007015500000000 ] - [ 0.0025802700000000, 0.0010793400000000, 0.0019366800000000 ] - [ 0.0000000000000000, -0.0057491700000000, -0.0002472800000000 ] - [ 0.0000000000000000, -0.0027248900000000, -0.0000196900000000 ] - [ 0.0000000000000000, -0.0103226900000000, -0.0176910200000000 ] - [ 0.0000000000000000, 0.0013497000000000, -0.0002151400000000 ] - [ 0.0001641700000000, -0.0043916300000000, 0.0002615500000000 ] - [ -0.0001641700000000, -0.0043916300000000, 0.0002615500000000 ] - [ -0.0025802700000000, 0.0010793400000000, 0.0019366800000000 ] - [ 0.0010705600000000, -0.0000254100000000, -0.0007015500000000 ] - [ -0.0010934200000000, -0.0029714200000000, 0.0007182000000000 ] - [ 0.0010934200000000, -0.0029714200000000, 0.0007182000000000 ] - [ 0.0002146600000000, -0.0045985400000000, -0.0002354000000000 ] - [ -0.0002146600000000, -0.0045985400000000, -0.0002354000000000 ] - [ -0.0001512600000000, -0.0016771300000000, 0.0000255900000000 ] - [ 0.0001512600000000, -0.0016771300000000, 0.0000255900000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0079072800000000, 0.0057620900000000 ] - [ 0.0000000000000000, -0.0014968800000000, 0.0002271700000000 ] - [ 0.0060459100000000, -0.0007857500000000, -0.0043066100000000 ] - [ -0.0060459100000000, -0.0007857500000000, -0.0043066100000000 ] - [ -0.0029469800000000, -0.0026000300000000, -0.0013562900000000 ] - [ 0.0029469800000000, -0.0026000300000000, -0.0013562900000000 ] - [ 0.0000000000000000, -0.0053381700000000, 0.0012359000000000 ] - [ 0.0000000000000000, -0.0025960700000000, 0.0000784400000000 ] - [ 0.0101040600000000, 0.0163107100000000, 0.0125107500000000 ] - [ -0.0101040600000000, 0.0163107100000000, 0.0125107500000000 ] - [ 0.0000000000000000, -0.0138103600000000, -0.0009263000000000 ] - [ 0.0000000000000000, -0.0049747300000000, -0.0000979800000000 ] - [ 0.0000000000000000, -0.0084144000000000, -0.0002466500000000 ] - [ 0.0000000000000000, -0.0052464900000000, -0.0000187500000000 ] - [ -0.0115354600000000, -0.0030148600000000, 0.0069457300000000 ] - [ 0.0115354600000000, -0.0030148600000000, 0.0069457300000000 ] - [ 0.0000000000000000, 0.4694779500000000, -0.0037641800000000 ] - [ 0.0000000000000000, 0.0087058400000000, -0.0028592700000000 ] - [ 0.0019287700000000, -0.0050293700000000, 0.0009006300000000 ] - [ -0.0019287700000000, -0.0050293700000000, 0.0009006300000000 ] - [ 0.0000000000000000, 0.0132804600000000, 0.0015383600000000 ] - [ 0.0000000000000000, 0.0069651000000000, 0.0012948500000000 ] - [ 0.0015118100000000, -0.0047924900000000, -0.0006450500000000 ] - [ -0.0015118100000000, -0.0047924900000000, -0.0006450500000000 ] - [ -0.0005348100000000, -0.0050862700000000, -0.0003275900000000 ] - [ 0.0005348100000000, -0.0050862700000000, -0.0003275900000000 ] - [ 0.0000000000000000, -0.0735660400000000, -0.0150710500000000 ] - [ 0.0000000000000000, 0.0065799600000000, -0.0014268400000000 ] - [ -0.0004070100000000, -0.0049047500000000, 0.0003719700000000 ] - [ 0.0004070100000000, -0.0049047500000000, 0.0003719700000000 ] - [ 0.0000000000000000, 0.0050222800000000, -0.0098605000000000 ] - [ 0.0000000000000000, 0.0057931200000000, 0.0009745700000000 ] - [ 0.0027713500000000, -0.0031937400000000, -0.0030119000000000 ] - [ 0.0021102900000000, -0.0017818600000000, -0.0015134600000000 ] - [ 0.0000000000000000, 0.0045706600000000, -0.0000063300000000 ] - [ 0.0000000000000000, 0.0027105700000000, 0.0000041500000000 ] - [ -0.0022347700000000, 0.0024892400000000, -0.0005924800000000 ] - [ 0.0002318100000000, 0.0013831300000000, 0.0000844800000000 ] - [ 0.0028334400000000, -0.0132252800000000, 0.0010920000000000 ] - [ -0.0028334400000000, -0.0132252800000000, 0.0010920000000000 ] - [ -0.0037045100000000, -0.0018671700000000, 0.0021924500000000 ] - [ -0.0757656300000000, -0.0798447900000000, 0.0276635600000000 ] - [ 0.0757656300000000, -0.0798447900000000, 0.0276635600000000 ] - [ 0.0037045100000000, -0.0018671700000000, 0.0021924500000000 ] - [ -0.0002318100000000, 0.0013831300000000, 0.0000844800000000 ] - [ 0.0022347700000000, 0.0024892400000000, -0.0005924800000000 ] - [ -0.0021102900000000, -0.0017818600000000, -0.0015134600000000 ] - [ -0.0027713500000000, -0.0031937400000000, -0.0030119000000000 ] - [ -0.0001078700000000, 0.0013903200000000, -0.0000365500000000 ] - [ 0.0022274900000000, 0.0018803600000000, 0.0007783100000000 ] - [ -0.0012505200000000, 0.0014228400000000, -0.0003251600000000 ] - [ 0.0012505200000000, 0.0014228400000000, -0.0003251600000000 ] - [ -0.0005945100000000, 0.0013569600000000, -0.0001264900000000 ] - [ 0.0005945100000000, 0.0013569600000000, -0.0001264900000000 ] - [ 0.0000000000000000, -0.0126122600000000, 0.0033775200000000 ] - [ 0.0000000000000000, -0.0060775700000000, 0.0000272600000000 ] - [ -0.0022274900000000, 0.0018803600000000, 0.0007783100000000 ] - [ 0.0001078700000000, 0.0013903200000000, -0.0000365500000000 ] - [ 0.0000000000000000, 0.0096241500000000, 0.0034874700000000 ] - [ 0.0000000000000000, 0.0018158100000000, 0.0000613100000000 ] - [ 0.0000000000000000, -0.2463287700000000, -0.0434136500000000 ] - [ 0.0000000000000000, -0.0069543500000000, 0.0000933700000000 ] - [ 0.0000000000000000, -0.0251262600000000, -0.0276517300000000 ] - [ 0.0000000000000000, -0.0020134100000000, 0.0008062700000000 ] - [ 0.0004339500000000, 0.0013919900000000, -0.0000525700000000 ] - [ -0.0002604600000000, 0.0016636700000000, 0.0000953500000000 ] - [ 0.0032967300000000, -0.0023818800000000, -0.0017190600000000 ] - [ -0.0032967300000000, -0.0023818800000000, -0.0017190600000000 ] - [ 0.0022171400000000, -0.0007415600000000, 0.0019300100000000 ] - [ -0.0121886400000000, 0.0145594000000000, -0.0044954800000000 ] - [ 0.0000000000000000, 0.0046896500000000, -0.0000044100000000 ] - [ 0.0000000000000000, 0.0034160600000000, -0.0000021400000000 ] - [ 0.0002286400000000, 0.0018906300000000, -0.0000280000000000 ] - [ -0.0004596900000000, 0.0014144300000000, 0.0000656600000000 ] - [ 0.0004596900000000, 0.0014144300000000, 0.0000656600000000 ] - [ -0.0002286400000000, 0.0018906300000000, -0.0000280000000000 ] - [ 0.0121886400000000, 0.0145594000000000, -0.0044954800000000 ] - [ -0.0022171400000000, -0.0007415600000000, 0.0019300100000000 ] - [ 0.0002604600000000, 0.0016636700000000, 0.0000953500000000 ] - [ -0.0004339500000000, 0.0013919900000000, -0.0000525700000000 ] - [ 0.0018941900000000, 0.0003478400000000, 0.0007110300000000 ] - [ -0.0017574000000000, -0.0007613700000000, -0.0019280000000000 ] - [ 0.0000000000000000, 0.0050473300000000, 0.0002444700000000 ] - [ 0.0000000000000000, 0.0020307700000000, 0.0000191000000000 ] - [ 0.0000000000000000, 0.0098248300000000, 0.0176867700000000 ] - [ 0.0000000000000000, -0.0018426900000000, 0.0002149600000000 ] - [ -0.0001687400000000, 0.0044037700000000, -0.0002607000000000 ] - [ 0.0001687400000000, 0.0044037700000000, -0.0002607000000000 ] - [ 0.0017574000000000, -0.0007613700000000, -0.0019280000000000 ] - [ -0.0018941900000000, 0.0003478400000000, 0.0007110300000000 ] - [ 0.0010920200000000, 0.0036905600000000, -0.0007173600000000 ] - [ -0.0010920200000000, 0.0036905600000000, -0.0007173600000000 ] - [ -0.0002204500000000, 0.0046132100000000, 0.0002341700000000 ] - [ 0.0002204500000000, 0.0046132100000000, 0.0002341700000000 ] - [ 0.0001484500000000, 0.0021777300000000, -0.0000254600000000 ] - [ -0.0001484500000000, 0.0021777300000000, -0.0000254600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0061019200000000, 0.0048994000000000 ] - [ 0.0000000000000000, -0.0013254700000000, 0.0003029500000000 ] - [ -0.0090193100000000, 0.0044451200000000, -0.0036720000000000 ] - [ 0.0090193100000000, 0.0044451200000000, -0.0036720000000000 ] - [ 0.0000235400000000, 0.0004456800000000, 0.0005335900000000 ] - [ -0.0000235400000000, 0.0004456800000000, 0.0005335900000000 ] - [ 0.0000000000000000, 0.0002059900000000, -0.0004541000000000 ] - [ 0.0000000000000000, -0.0000369100000000, -0.0000509700000000 ] - [ 0.0139549200000000, -0.0024398400000000, 0.0229816400000000 ] - [ -0.0139549200000000, -0.0024398400000000, 0.0229816400000000 ] - [ 0.0000000000000000, 0.0067498800000000, -0.0008296800000000 ] - [ 0.0000000000000000, -0.0007420800000000, -0.0001053200000000 ] - [ 0.0000000000000000, 0.0004640600000000, 0.0001179100000000 ] - [ 0.0000000000000000, 0.0001932900000000, 0.0000342100000000 ] - [ -0.0003732100000000, -0.0048564000000000, -0.0025791800000000 ] - [ 0.0003732100000000, -0.0048564000000000, -0.0025791800000000 ] - [ 0.0000000000000000, 0.0017917500000000, -0.4412092400000000 ] - [ 0.0000000000000000, 0.0025341500000000, -0.0026521300000000 ] - [ -0.0006379700000000, -0.0005713800000000, -0.0001130700000000 ] - [ 0.0006379700000000, -0.0005713800000000, -0.0001130700000000 ] - [ 0.0000000000000000, 0.0011321500000000, 0.0801986900000000 ] - [ 0.0000000000000000, 0.0009696700000000, 0.0004998100000000 ] - [ -0.0010210400000000, -0.0003185800000000, 0.0003545900000000 ] - [ 0.0010210400000000, -0.0003185800000000, 0.0003545900000000 ] - [ -0.0001428500000000, 0.0000001100000000, -0.0005750400000000 ] - [ 0.0001428500000000, 0.0000001100000000, -0.0005750400000000 ] - [ 0.0000000000000000, 0.0154909800000000, 0.0063059500000000 ] - [ 0.0000000000000000, 0.0017591100000000, 0.0000635100000000 ] - [ -0.0001845300000000, 0.0000449500000000, 0.0005122700000000 ] - [ 0.0001845300000000, 0.0000449500000000, 0.0005122700000000 ] - [ 0.0000000000000000, -0.0094858500000000, 0.0044087500000000 ] - [ 0.0000000000000000, 0.0013070600000000, 0.0003995600000000 ] - [ 0.0122010300000000, -0.0040217500000000, -0.0228507300000000 ] - [ 0.0006988500000000, -0.0002479700000000, -0.0012222300000000 ] - [ 0.0000000000000000, -0.0017089800000000, 0.0000393500000000 ] - [ 0.0000000000000000, -0.0000215600000000, 0.0000056000000000 ] - [ 0.0008632500000000, 0.0007699200000000, 0.0018393100000000 ] - [ -0.0006745800000000, 0.0004136900000000, 0.0002983600000000 ] - [ -0.0016392200000000, -0.0006445600000000, -0.0014627400000000 ] - [ 0.0016392200000000, -0.0006445600000000, -0.0014627400000000 ] - [ -0.0026427700000000, -0.0001851400000000, 0.0016559100000000 ] - [ -0.0574396000000000, -0.0360148900000000, 0.0561267200000000 ] - [ 0.0574396000000000, -0.0360148900000000, 0.0561267200000000 ] - [ 0.0026427700000000, -0.0001851400000000, 0.0016559100000000 ] - [ 0.0006745800000000, 0.0004136900000000, 0.0002983600000000 ] - [ -0.0008632500000000, 0.0007699200000000, 0.0018393100000000 ] - [ -0.0006988500000000, -0.0002479700000000, -0.0012222300000000 ] - [ -0.0122010300000000, -0.0040217500000000, -0.0228507300000000 ] - [ 0.0007847600000000, 0.0004340100000000, -0.0002303300000000 ] - [ -0.0007424700000000, 0.0001410000000000, -0.0016338200000000 ] - [ -0.0004264600000000, 0.0017912300000000, -0.0019180700000000 ] - [ 0.0004264600000000, 0.0017912300000000, -0.0019180700000000 ] - [ 0.0001941500000000, 0.0001971900000000, -0.0001301400000000 ] - [ -0.0001941500000000, 0.0001971900000000, -0.0001301400000000 ] - [ 0.0000000000000000, 0.0143201600000000, -0.0146714700000000 ] - [ 0.0000000000000000, -0.0010788100000000, -0.0001781600000000 ] - [ 0.0007424700000000, 0.0001410000000000, -0.0016338200000000 ] - [ -0.0007847600000000, 0.0004340100000000, -0.0002303300000000 ] - [ 0.0000000000000000, -0.0112068500000000, 0.0008761100000000 ] - [ 0.0000000000000000, 0.0004526300000000, 0.0000740800000000 ] - [ 0.0000000000000000, 0.0423125400000000, 0.0314952200000000 ] - [ 0.0000000000000000, -0.0018181500000000, 0.0002740300000000 ] - [ 0.0000000000000000, 0.0199281300000000, 0.2338749000000000 ] - [ 0.0000000000000000, -0.0000376400000000, 0.0010956000000000 ] - [ 0.0004995100000000, -0.0001604500000000, -0.0000894500000000 ] - [ 0.0003861600000000, -0.0001534700000000, -0.0001092500000000 ] - [ 0.0022882800000000, 0.0039154200000000, 0.0005586800000000 ] - [ -0.0022882800000000, 0.0039154200000000, 0.0005586800000000 ] - [ 0.0000563400000000, -0.0001877400000000, 0.0006674000000000 ] - [ 0.0028294300000000, -0.0034667700000000, 0.0012498200000000 ] - [ 0.0000000000000000, 0.0003810600000000, -0.0000164600000000 ] - [ 0.0000000000000000, 0.0004924300000000, -0.0000045000000000 ] - [ -0.0003602900000000, -0.0002185900000000, 0.0000776000000000 ] - [ -0.0004704200000000, -0.0001445200000000, 0.0000762800000000 ] - [ 0.0004704200000000, -0.0001445200000000, 0.0000762800000000 ] - [ 0.0003602900000000, -0.0002185900000000, 0.0000776000000000 ] - [ -0.0028294300000000, -0.0034667700000000, 0.0012498200000000 ] - [ -0.0000563400000000, -0.0001877400000000, 0.0006674000000000 ] - [ -0.0003861600000000, -0.0001534700000000, -0.0001092500000000 ] - [ -0.0004995100000000, -0.0001604500000000, -0.0000894500000000 ] - [ 0.0013976500000000, 0.0018319600000000, -0.0001545500000000 ] - [ -0.0001301400000000, -0.0000295400000000, -0.0006297600000000 ] - [ 0.0000000000000000, -0.0005034700000000, -0.0001096600000000 ] - [ 0.0000000000000000, -0.0004273200000000, -0.0000145600000000 ] - [ 0.0000000000000000, 0.0003360800000000, -0.0041646700000000 ] - [ 0.0000000000000000, -0.0007594400000000, -0.0002371500000000 ] - [ 0.0002069400000000, 0.0000564400000000, -0.0001163100000000 ] - [ -0.0002069400000000, 0.0000564400000000, -0.0001163100000000 ] - [ 0.0001301400000000, -0.0000295400000000, -0.0006297600000000 ] - [ -0.0013976500000000, 0.0018319600000000, -0.0001545500000000 ] - [ -0.0000620400000000, 0.0008977400000000, 0.0002891900000000 ] - [ 0.0000620400000000, 0.0008977400000000, 0.0002891900000000 ] - [ 0.0001329200000000, 0.0001811800000000, 0.0000981800000000 ] - [ -0.0001329200000000, 0.0001811800000000, 0.0000981800000000 ] - [ 0.0000954000000000, 0.0003126300000000, 0.0000333700000000 ] - [ -0.0000954000000000, 0.0003126300000000, 0.0000333700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0060070300000000, -0.0049079100000000 ] - [ 0.0000000000000000, 0.0012818200000000, -0.0003039900000000 ] - [ 0.0090649600000000, -0.0044242400000000, 0.0036922800000000 ] - [ -0.0090649600000000, -0.0044242400000000, 0.0036922800000000 ] - [ -0.0000213600000000, -0.0004956300000000, -0.0005389600000000 ] - [ 0.0000213600000000, -0.0004956300000000, -0.0005389600000000 ] - [ 0.0000000000000000, -0.0001591700000000, 0.0004589200000000 ] - [ 0.0000000000000000, 0.0000820000000000, 0.0000511800000000 ] - [ -0.0138493300000000, 0.0030712500000000, -0.0230626300000000 ] - [ 0.0138493300000000, 0.0030712500000000, -0.0230626300000000 ] - [ 0.0000000000000000, -0.0074650700000000, 0.0008368300000000 ] - [ 0.0000000000000000, 0.0000838600000000, 0.0001058400000000 ] - [ 0.0000000000000000, 0.0001885200000000, -0.0001197400000000 ] - [ 0.0000000000000000, 0.0004746300000000, -0.0000356300000000 ] - [ 0.0003688900000000, 0.0042168500000000, 0.0026079800000000 ] - [ -0.0003688900000000, 0.0042168500000000, 0.0026079800000000 ] - [ 0.0000000000000000, 0.0028081600000000, 0.4605729700000000 ] - [ 0.0000000000000000, -0.0024239900000000, 0.0018893700000000 ] - [ 0.0006410800000000, 0.0004486400000000, 0.0008883500000000 ] - [ -0.0006410800000000, 0.0004486400000000, 0.0008883500000000 ] - [ 0.0000000000000000, -0.0011363100000000, -0.0800051300000000 ] - [ 0.0000000000000000, -0.0008563700000000, 0.0002695700000000 ] - [ 0.0010263300000000, 0.0001944600000000, -0.0011314300000000 ] - [ -0.0010263300000000, 0.0001944600000000, -0.0011314300000000 ] - [ 0.0001482900000000, 0.0001150200000000, -0.0001973000000000 ] - [ -0.0001482900000000, 0.0001150200000000, -0.0001973000000000 ] - [ 0.0000000000000000, -0.0155884400000000, -0.0056154500000000 ] - [ 0.0000000000000000, -0.0018756700000000, 0.0007043700000000 ] - [ 0.0001904000000000, 0.0000700500000000, 0.0002604300000000 ] - [ -0.0001904000000000, 0.0000700500000000, 0.0002604300000000 ] - [ 0.0000000000000000, 0.0094824100000000, -0.0051976900000000 ] - [ 0.0000000000000000, -0.0014221500000000, -0.0011711000000000 ] - [ -0.0114271600000000, 0.0037274700000000, 0.0228723900000000 ] - [ 0.0001081000000000, -0.0000620600000000, 0.0012345500000000 ] - [ 0.0000000000000000, 0.0011267600000000, -0.0000400000000000 ] - [ 0.0000000000000000, -0.0005348900000000, -0.0000060600000000 ] - [ -0.0016745400000000, -0.0004602500000000, -0.0018376300000000 ] - [ -0.0001342000000000, -0.0001048900000000, -0.0002987800000000 ] - [ 0.0016277300000000, 0.0012806000000000, 0.0014705000000000 ] - [ -0.0016277300000000, 0.0012806000000000, 0.0014705000000000 ] - [ 0.0018429100000000, -0.0001256300000000, -0.0016659500000000 ] - [ 0.0555694700000000, 0.0350945800000000, -0.0565514600000000 ] - [ -0.0555694700000000, 0.0350945800000000, -0.0565514600000000 ] - [ -0.0018429100000000, -0.0001256300000000, -0.0016659500000000 ] - [ 0.0001342000000000, -0.0001048900000000, -0.0002987800000000 ] - [ 0.0016745400000000, -0.0004602500000000, -0.0018376300000000 ] - [ -0.0001081000000000, -0.0000620600000000, 0.0012345500000000 ] - [ 0.0114271600000000, 0.0037274700000000, 0.0228723900000000 ] - [ 0.0000233100000000, -0.0001255200000000, 0.0002301500000000 ] - [ 0.0015536400000000, 0.0001724800000000, 0.0016306200000000 ] - [ 0.0004260500000000, -0.0025226300000000, 0.0019364300000000 ] - [ -0.0004260500000000, -0.0025226300000000, 0.0019364300000000 ] - [ -0.0001962000000000, -0.0007027400000000, 0.0001311000000000 ] - [ 0.0001962000000000, -0.0007027400000000, 0.0001311000000000 ] - [ 0.0000000000000000, -0.0143978900000000, 0.0147163200000000 ] - [ 0.0000000000000000, 0.0010794600000000, 0.0001785900000000 ] - [ -0.0015536400000000, 0.0001724800000000, 0.0016306200000000 ] - [ -0.0000233100000000, -0.0001255200000000, 0.0002301500000000 ] - [ 0.0000000000000000, 0.0120305700000000, -0.0008797000000000 ] - [ 0.0000000000000000, 0.0002303000000000, -0.0000736400000000 ] - [ 0.0000000000000000, -0.0433418100000000, -0.0322657000000000 ] - [ 0.0000000000000000, 0.0018209700000000, -0.0002749800000000 ] - [ 0.0000000000000000, -0.0215686800000000, -0.2517574200000000 ] - [ 0.0000000000000000, 0.0005394600000000, -0.0011008500000000 ] - [ 0.0003133800000000, -0.0001531000000000, 0.0000910300000000 ] - [ 0.0004367800000000, -0.0001623500000000, 0.0001066600000000 ] - [ -0.0023035700000000, -0.0045614000000000, -0.0005686700000000 ] - [ 0.0023035700000000, -0.0045614000000000, -0.0005686700000000 ] - [ -0.0008559400000000, 0.0004986400000000, -0.0006561500000000 ] - [ -0.0036643800000000, 0.0038227000000000, -0.0012492900000000 ] - [ 0.0000000000000000, 0.0001903500000000, 0.0000170400000000 ] - [ 0.0000000000000000, 0.0000917600000000, 0.0000049300000000 ] - [ -0.0004630900000000, -0.0000965200000000, -0.0000746700000000 ] - [ -0.0003427600000000, -0.0001691500000000, -0.0000779000000000 ] - [ 0.0003427600000000, -0.0001691500000000, -0.0000779000000000 ] - [ 0.0004630900000000, -0.0000965200000000, -0.0000746700000000 ] - [ 0.0036643800000000, 0.0038227000000000, -0.0012492900000000 ] - [ 0.0008559400000000, 0.0004986400000000, -0.0006561500000000 ] - [ -0.0004367800000000, -0.0001623500000000, 0.0001066600000000 ] - [ -0.0003133800000000, -0.0001531000000000, 0.0000910300000000 ] - [ -0.0006106600000000, -0.0015378100000000, 0.0001371000000000 ] - [ 0.0009311400000000, 0.0003394300000000, 0.0006182400000000 ] - [ 0.0000000000000000, -0.0001861800000000, 0.0001102200000000 ] - [ 0.0000000000000000, -0.0002773700000000, 0.0000141500000000 ] - [ 0.0000000000000000, -0.0008461900000000, 0.0042071200000000 ] - [ 0.0000000000000000, 0.0002573900000000, 0.0002392400000000 ] - [ -0.0002087400000000, -0.0000495200000000, 0.0001167600000000 ] - [ 0.0002087400000000, -0.0000495200000000, 0.0001167600000000 ] - [ -0.0009311400000000, 0.0003394300000000, 0.0006182400000000 ] - [ 0.0006106600000000, -0.0015378100000000, 0.0001371000000000 ] - [ 0.0000629300000000, -0.0001624000000000, -0.0002918400000000 ] - [ -0.0000629300000000, -0.0001624000000000, -0.0002918400000000 ] - [ -0.0001342100000000, -0.0001747600000000, -0.0000986800000000 ] - [ 0.0001342100000000, -0.0001747600000000, -0.0000986800000000 ] - [ -0.0000968200000000, 0.0001907800000000, -0.0000340500000000 ] - [ 0.0000968200000000, 0.0001907800000000, -0.0000340500000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0048685700000000, -0.0044830300000000, -0.0037926700000000 ] - [ -0.0049336200000000, 0.0018521400000000, 0.0001544600000000 ] - [ 0.0058551700000000, 0.0016897700000000, -0.0005145700000000 ] - [ -0.0041786900000000, -0.0024573000000000, 0.0026430100000000 ] - [ 0.0007123300000000, -0.0011299600000000, -0.0001572200000000 ] - [ -0.0007438200000000, 0.0007017500000000, -0.0002178700000000 ] - [ 0.0005334600000000, 0.0004577600000000, 0.0001791300000000 ] - [ -0.0005155000000000, 0.0000628600000000, 0.0000065200000000 ] - [ 0.0400825300000000, 0.0046580100000000, -0.0232562700000000 ] - [ -0.0154821500000000, 0.0008023300000000, -0.0123733400000000 ] - [ 0.0026727400000000, -0.0035260400000000, 0.0004365700000000 ] - [ -0.0027272900000000, 0.0013960500000000, 0.0000637900000000 ] - [ 0.0005437800000000, 0.0006479900000000, -0.0000487600000000 ] - [ -0.0005415900000000, 0.0007508600000000, -0.0000138800000000 ] - [ 0.0025469700000000, -0.0033461200000000, 0.0007539400000000 ] - [ -0.0027472600000000, 0.0021749100000000, 0.0010773100000000 ] - [ 0.0106814300000000, -0.0023007500000000, 0.0114666000000000 ] - [ -0.0085676100000000, -0.0016504900000000, -0.0000856400000000 ] - [ 0.0014862300000000, 0.0017593200000000, 0.0015429600000000 ] - [ -0.0014219100000000, -0.0005634600000000, 0.0000071900000000 ] - [ 0.1606078700000000, -0.0713279800000000, -0.0538072000000000 ] - [ -0.0133845300000000, -0.0032643100000000, -0.0018773200000000 ] - [ 0.0015695200000000, 0.0017635600000000, -0.0016666700000000 ] - [ -0.0016043800000000, -0.0006857800000000, -0.0001170700000000 ] - [ 0.0003439800000000, 0.0007314000000000, -0.0004115500000000 ] - [ -0.0003437700000000, 0.0000298200000000, -0.0002987700000000 ] - [ 0.0019136300000000, 0.0014319200000000, -0.0006265400000000 ] - [ -0.0019437600000000, -0.0022310800000000, 0.0009144200000000 ] - [ 0.0003597700000000, 0.0006986600000000, 0.0004384600000000 ] - [ -0.0003631300000000, 0.0000041400000000, 0.0003285000000000 ] - [ 0.0029059600000000, 0.0117671400000000, -0.0036385200000000 ] - [ -0.0019844500000000, -0.0026946800000000, -0.0008387800000000 ] - [ -0.2633944900000000, 0.0955896200000000, 0.1206675000000000 ] - [ 0.0096374800000000, -0.0004683700000000, -0.0029559600000000 ] - [ -0.0001571400000000, 0.0001756900000000, -0.0000055600000000 ] - [ 0.0001568100000000, -0.0009389100000000, -0.0000056900000000 ] - [ -0.0026622400000000, -0.0004934700000000, -0.0008613000000000 ] - [ 0.0011616700000000, 0.0003235700000000, 0.0004375900000000 ] - [ -0.0017374100000000, 0.0154672700000000, -0.0004376900000000 ] - [ 0.0009358900000000, -0.0022264400000000, 0.0004948900000000 ] - [ 0.0090823600000000, -0.0003901700000000, -0.0073790300000000 ] - [ -0.0033858100000000, 0.0002793000000000, 0.0004350800000000 ] - [ -0.0142350400000000, 0.0008478900000000, -0.0084525700000000 ] - [ 0.0065807500000000, -0.0004593900000000, 0.0028397000000000 ] - [ 0.0008370300000000, -0.0012153200000000, -0.0005954800000000 ] - [ 0.0008470700000000, 0.0008729000000000, 0.0002681100000000 ] - [ 0.0154119800000000, 0.0001500700000000, 0.0058748900000000 ] - [ 0.0479329100000000, -0.0025122900000000, 0.0050008500000000 ] - [ 0.0007167100000000, -0.0011160600000000, 0.0006296300000000 ] - [ 0.0007285500000000, 0.0011990000000000, -0.0002894200000000 ] - [ 0.0033758000000000, -0.0163766900000000, -0.0065461300000000 ] - [ 0.0018593500000000, 0.0029348100000000, 0.0008410100000000 ] - [ -0.0005726900000000, -0.0017794000000000, 0.0000257100000000 ] - [ 0.0006073600000000, 0.0002029000000000, 0.0000672500000000 ] - [ 0.0026495000000000, -0.0214696200000000, -0.0014533800000000 ] - [ 0.0022208400000000, 0.0025700800000000, 0.0001346400000000 ] - [ -0.0026621300000000, -0.0002590100000000, 0.0007975400000000 ] - [ 0.0012060900000000, 0.0003029600000000, -0.0004831200000000 ] - [ -0.0011008400000000, 0.0043071400000000, -0.0016685200000000 ] - [ 0.0014840300000000, -0.0008026000000000, 0.0000486700000000 ] - [ -0.0019270100000000, -0.0014530200000000, -0.0017548800000000 ] - [ 0.0017173400000000, 0.0019343400000000, -0.0000221400000000 ] - [ 0.0024384200000000, -0.0033724000000000, -0.0233968100000000 ] - [ 0.0036290300000000, 0.0007346800000000, 0.0006731200000000 ] - [ 0.0004374000000000, -0.0002423900000000, -0.0000460100000000 ] - [ 0.0004401800000000, -0.0002858700000000, 0.0000627800000000 ] - [ -0.0007837500000000, 0.0024789500000000, 0.0002720600000000 ] - [ 0.0009523000000000, -0.0020024800000000, -0.0003643800000000 ] - [ -0.0001518800000000, 0.0007794700000000, -0.0003750200000000 ] - [ -0.0005973400000000, -0.0002619700000000, 0.0000480900000000 ] - [ -0.0001513000000000, 0.0003424200000000, 0.0000069000000000 ] - [ 0.0001516700000000, -0.0001453500000000, 0.0000038300000000 ] - [ -0.0008441900000000, -0.0002989000000000, 0.0001384300000000 ] - [ -0.0000570600000000, -0.0002133600000000, -0.0001360400000000 ] - [ 0.0004493900000000, -0.0002535200000000, 0.0000503300000000 ] - [ 0.0004520100000000, -0.0002568900000000, -0.0000466800000000 ] - [ -0.0011177600000000, -0.0000214200000000, 0.0004015400000000 ] - [ 0.0018681300000000, 0.0005319300000000, -0.0006961300000000 ] - [ -0.0008334800000000, -0.0003178400000000, -0.0001278900000000 ] - [ -0.0000440800000000, -0.0002024900000000, 0.0001416400000000 ] - [ -0.0025953200000000, -0.0016945400000000, -0.0007964400000000 ] - [ 0.0020160600000000, 0.0006030200000000, 0.0007144900000000 ] - [ -0.0001888500000000, -0.0008414700000000, 0.0000424200000000 ] - [ 0.0001858400000000, -0.0003104800000000, 0.0000021200000000 ] - [ -0.0010281400000000, -0.0018483200000000, 0.0019920100000000 ] - [ 0.0009767500000000, 0.0004984800000000, -0.0000396000000000 ] - [ -0.0002973000000000, -0.0007926400000000, 0.0002249500000000 ] - [ 0.0002992900000000, 0.0002517700000000, -0.0000491100000000 ] - [ -0.0002302100000000, 0.0008467400000000, 0.0004010300000000 ] - [ 0.0010939900000000, -0.0025947100000000, -0.0006081800000000 ] - [ -0.0002616500000000, 0.0007863700000000, -0.0000998000000000 ] - [ 0.0002867500000000, -0.0003988900000000, -0.0001254200000000 ] - [ -0.0002704800000000, -0.0008612700000000, -0.0002187400000000 ] - [ 0.0002596800000000, 0.0001857500000000, 0.0000583400000000 ] - [ -0.0001547600000000, 0.0000874500000000, -0.0000146200000000 ] - [ 0.0001554200000000, 0.0001740400000000, -0.0000156200000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0049165400000000, 0.0043867900000000, 0.0037462200000000 ] - [ 0.0049264700000000, -0.0018816000000000, -0.0001516000000000 ] - [ -0.0057400800000000, -0.0017028100000000, 0.0006430400000000 ] - [ 0.0041643500000000, 0.0025181500000000, -0.0026533400000000 ] - [ -0.0007079400000000, 0.0010737900000000, 0.0001561800000000 ] - [ 0.0007388200000000, -0.0007567300000000, 0.0002165500000000 ] - [ -0.0005404500000000, -0.0004050900000000, -0.0001772000000000 ] - [ 0.0005219400000000, -0.0000140500000000, -0.0000064100000000 ] - [ -0.0390445300000000, -0.0037931600000000, 0.0219507800000000 ] - [ 0.0154859800000000, -0.0001589300000000, 0.0124475600000000 ] - [ -0.0026819600000000, 0.0028634500000000, -0.0004232900000000 ] - [ 0.0027289400000000, -0.0020285800000000, -0.0000621100000000 ] - [ -0.0005439300000000, -0.0000163100000000, 0.0000478900000000 ] - [ 0.0005399800000000, -0.0001125400000000, 0.0000129400000000 ] - [ -0.0025270100000000, 0.0027072600000000, -0.0007475600000000 ] - [ 0.0027266900000000, -0.0028309800000000, -0.0010691500000000 ] - [ -0.0106856600000000, 0.0024060100000000, -0.0121655200000000 ] - [ 0.0085643800000000, 0.0017603100000000, -0.0006797900000000 ] - [ -0.0014717200000000, -0.0018699200000000, -0.0007593000000000 ] - [ 0.0014064100000000, 0.0004506700000000, 0.0007709100000000 ] - [ -0.1686722400000000, 0.0771904700000000, 0.0592844400000000 ] - [ 0.0133545200000000, 0.0033423800000000, 0.0026113900000000 ] - [ -0.0015447400000000, -0.0018805900000000, 0.0008771200000000 ] - [ 0.0015895900000000, 0.0005735200000000, -0.0006600600000000 ] - [ -0.0003360600000000, -0.0006168700000000, -0.0003620800000000 ] - [ 0.0003357600000000, 0.0000847000000000, -0.0004742900000000 ] - [ -0.0019098300000000, -0.0015397500000000, 0.0013923200000000 ] - [ 0.0019393100000000, 0.0021011400000000, -0.0001357900000000 ] - [ -0.0003518500000000, -0.0005861700000000, 0.0003365900000000 ] - [ 0.0003548900000000, 0.0001105700000000, 0.0004451500000000 ] - [ -0.0028896900000000, -0.0117921000000000, 0.0028450500000000 ] - [ 0.0019803300000000, 0.0025584600000000, 0.0000621900000000 ] - [ 0.2716854100000000, -0.1017408600000000, -0.1241349100000000 ] - [ -0.0088093700000000, 0.0001498300000000, 0.0029593000000000 ] - [ 0.0001573400000000, -0.0007577600000000, 0.0000049700000000 ] - [ -0.0001568700000000, 0.0003564700000000, 0.0000054600000000 ] - [ 0.0018298000000000, 0.0008127600000000, 0.0008465500000000 ] - [ -0.0019740100000000, -0.0000129100000000, -0.0004453300000000 ] - [ 0.0017126600000000, -0.0146817300000000, 0.0004334200000000 ] - [ -0.0009320200000000, 0.0028639900000000, -0.0004945200000000 ] - [ -0.0098951900000000, 0.0000631100000000, 0.0073679600000000 ] - [ 0.0025993100000000, -0.0005937100000000, -0.0004647800000000 ] - [ 0.0149665500000000, -0.0011804700000000, 0.0084354000000000 ] - [ -0.0057628000000000, 0.0001417700000000, -0.0028420900000000 ] - [ -0.0000230400000000, 0.0015284200000000, 0.0005830300000000 ] - [ -0.0000149400000000, -0.0005549500000000, -0.0002758000000000 ] - [ -0.0160562400000000, -0.0004664200000000, -0.0058438900000000 ] - [ -0.0494943900000000, 0.0022195400000000, -0.0050237600000000 ] - [ 0.0000929600000000, 0.0014299300000000, -0.0006186600000000 ] - [ 0.0001031000000000, -0.0008822800000000, 0.0003006000000000 ] - [ -0.0033751300000000, 0.0153956200000000, 0.0064574900000000 ] - [ -0.0018563900000000, -0.0036972900000000, -0.0008440600000000 ] - [ 0.0005658800000000, 0.0012781200000000, -0.0000225200000000 ] - [ -0.0006021100000000, -0.0006996300000000, -0.0000665500000000 ] - [ -0.0025653800000000, 0.0214115900000000, 0.0014787600000000 ] - [ -0.0022147900000000, -0.0025457600000000, -0.0001305700000000 ] - [ 0.0018324100000000, 0.0005971500000000, -0.0007904400000000 ] - [ -0.0020184900000000, 0.0000077400000000, 0.0004915200000000 ] - [ 0.0011149300000000, -0.0035488800000000, 0.0016564600000000 ] - [ -0.0014885500000000, 0.0015138000000000, -0.0000463900000000 ] - [ 0.0019240900000000, 0.0014518100000000, 0.0017493700000000 ] - [ -0.0017132000000000, -0.0019205600000000, 0.0000207500000000 ] - [ -0.0023802100000000, 0.0038990700000000, 0.0233933600000000 ] - [ -0.0036239700000000, -0.0002402800000000, -0.0006619800000000 ] - [ 0.0003839100000000, -0.0000752000000000, 0.0000390400000000 ] - [ 0.0003899400000000, -0.0000343900000000, -0.0000741300000000 ] - [ 0.0007742600000000, -0.0031157000000000, -0.0002795600000000 ] - [ -0.0009466600000000, 0.0014024800000000, 0.0003632100000000 ] - [ -0.0006668600000000, -0.0004549000000000, 0.0003674900000000 ] - [ -0.0002169900000000, 0.0005780800000000, -0.0000501000000000 ] - [ 0.0001510700000000, 0.0002355500000000, -0.0000060000000000 ] - [ -0.0001513000000000, 0.0007277200000000, -0.0000028800000000 ] - [ 0.0000104600000000, -0.0000211500000000, -0.0001249900000000 ] - [ -0.0007612800000000, -0.0001047100000000, 0.0001423300000000 ] - [ 0.0003723100000000, -0.0000645200000000, -0.0000429800000000 ] - [ 0.0003780100000000, -0.0000629900000000, 0.0000583100000000 ] - [ 0.0019283300000000, 0.0003425000000000, -0.0004041200000000 ] - [ -0.0010465000000000, -0.0002122200000000, 0.0006892400000000 ] - [ -0.0000001200000000, -0.0000020900000000, 0.0001154900000000 ] - [ -0.0007743000000000, -0.0001156000000000, -0.0001471500000000 ] - [ 0.0033995100000000, 0.0020062300000000, 0.0007963500000000 ] - [ -0.0011927900000000, -0.0002819100000000, -0.0007069100000000 ] - [ 0.0001873400000000, 0.0001190600000000, -0.0000422600000000 ] - [ -0.0001846500000000, -0.0004061300000000, -0.0000023400000000 ] - [ 0.0010225400000000, 0.0013496000000000, -0.0019774800000000 ] - [ -0.0009716100000000, -0.0009834200000000, 0.0000393400000000 ] - [ 0.0002926600000000, 0.0008010500000000, -0.0002231500000000 ] - [ -0.0002966700000000, -0.0002486900000000, 0.0000502900000000 ] - [ -0.0005900000000000, -0.0005214500000000, -0.0003925800000000 ] - [ -0.0018968300000000, 0.0028926800000000, 0.0006050000000000 ] - [ 0.0002597300000000, -0.0000341300000000, 0.0001001300000000 ] - [ -0.0002846800000000, 0.0011328500000000, 0.0001250200000000 ] - [ 0.0002676500000000, 0.0008660700000000, 0.0002179300000000 ] - [ -0.0002569800000000, -0.0001823000000000, -0.0000590500000000 ] - [ 0.0001530100000000, 0.0004068700000000, 0.0000140800000000 ] - [ -0.0001539500000000, 0.0003220300000000, 0.0000154600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0037992800000000, -0.0026925700000000, -0.0042057600000000 ] - [ 0.0007877100000000, 0.0004068900000000, 0.0000205800000000 ] - [ 0.0015268200000000, 0.0036287700000000, 0.0018271100000000 ] - [ -0.0000659700000000, 0.0016879900000000, -0.0000197100000000 ] - [ -0.0005438000000000, -0.0011926300000000, 0.0002527600000000 ] - [ 0.0005794500000000, -0.0010262000000000, 0.0003025800000000 ] - [ 0.0000068300000000, -0.0016282000000000, -0.0002443200000000 ] - [ -0.0000338600000000, -0.0009987800000000, -0.0000169900000000 ] - [ 0.0047183500000000, 0.0275979000000000, -0.0058167900000000 ] - [ 0.0010882400000000, 0.0039673000000000, 0.0002234800000000 ] - [ -0.0015756600000000, -0.0043732700000000, 0.0011000700000000 ] - [ 0.0009272100000000, -0.0012885800000000, 0.0000910600000000 ] - [ -0.0000821900000000, -0.0026584200000000, 0.0000314600000000 ] - [ 0.0000775200000000, -0.0016121100000000, -0.0000141800000000 ] - [ -0.0021618200000000, -0.0030116500000000, -0.0013368400000000 ] - [ 0.0023840400000000, -0.0011743300000000, -0.0014740200000000 ] - [ -0.0011951500000000, 0.0030912500000000, -0.0042378800000000 ] - [ 0.0006748900000000, 0.0016884300000000, -0.0004747700000000 ] - [ 0.0008906900000000, -0.0017860600000000, 0.0003704200000000 ] - [ -0.0010853500000000, -0.0012980500000000, 0.0006649200000000 ] - [ -0.0822123500000000, 0.0797246600000000, 0.0365008000000000 ] - [ 0.0002549200000000, 0.0017794100000000, 0.0004181500000000 ] - [ 0.0019676900000000, -0.0023859300000000, -0.0009972400000000 ] - [ -0.0010445600000000, -0.0012918800000000, -0.0006448300000000 ] - [ 0.0000121400000000, -0.0017592500000000, -0.0003829700000000 ] - [ -0.0000108700000000, -0.0014861800000000, -0.0003898400000000 ] - [ 0.0002547400000000, -0.0002407000000000, 0.0020731300000000 ] - [ -0.0002231200000000, 0.0008635700000000, 0.0001973900000000 ] - [ -0.0000197000000000, -0.0019851200000000, 0.0004476300000000 ] - [ 0.0000176300000000, -0.0015089500000000, 0.0003737800000000 ] - [ -0.0011514400000000, -0.0145024900000000, 0.0032726000000000 ] - [ -0.0002526000000000, 0.0008456800000000, -0.0000390800000000 ] - [ 0.1003515500000000, -0.1027850800000000, -0.0410116700000000 ] - [ 0.0000938000000000, -0.0006194900000000, 0.0001388000000000 ] - [ 0.0000713500000000, 0.0013992200000000, -0.0000421200000000 ] - [ -0.0000474100000000, 0.0005650300000000, -0.0000064100000000 ] - [ -0.0010511600000000, 0.0008871000000000, -0.0001079600000000 ] - [ -0.0002365000000000, 0.0001768300000000, -0.0000942800000000 ] - [ 0.0036190200000000, -0.0033951200000000, -0.0036247600000000 ] - [ -0.0005352200000000, -0.0013853100000000, -0.0001649700000000 ] - [ -0.0001831400000000, -0.0019511900000000, -0.0015195000000000 ] - [ -0.0008376000000000, -0.0016409200000000, 0.0013372500000000 ] - [ 0.0014198600000000, -0.0026302100000000, 0.0008658900000000 ] - [ 0.0001031700000000, -0.0006223900000000, -0.0001121300000000 ] - [ -0.0003077900000000, 0.0006943700000000, 0.0000576900000000 ] - [ 0.0017664800000000, 0.0006913800000000, 0.0001214100000000 ] - [ -0.0007284300000000, -0.0021640000000000, 0.0004056200000000 ] - [ 0.0020412400000000, -0.0078642200000000, 0.0007112600000000 ] - [ -0.0006319100000000, 0.0006223800000000, -0.0001366400000000 ] - [ 0.0016689000000000, 0.0006210600000000, 0.0001906200000000 ] - [ -0.0086712300000000, -0.0061566400000000, 0.0079857600000000 ] - [ 0.0004177800000000, -0.0020986700000000, -0.0001010300000000 ] - [ -0.0005334800000000, 0.0002638700000000, 0.0003118000000000 ] - [ 0.0004606200000000, 0.0000224000000000, 0.0000075500000000 ] - [ -0.0150625600000000, 0.0254845200000000, 0.0025890700000000 ] - [ 0.0000462600000000, -0.0013064200000000, 0.0000208100000000 ] - [ -0.0008282400000000, 0.0027140800000000, -0.0006632000000000 ] - [ -0.0002568700000000, 0.0001838400000000, 0.0000864800000000 ] - [ 0.0015892100000000, 0.0025232100000000, -0.0019906000000000 ] - [ -0.0005747900000000, 0.0002658200000000, 0.0000258500000000 ] - [ -0.0000384200000000, -0.0012183200000000, -0.0001263200000000 ] - [ -0.0000210400000000, -0.0013021800000000, -0.0000544900000000 ] - [ -0.0031354600000000, -0.0046541200000000, 0.0068243500000000 ] - [ -0.0002673400000000, -0.0004156200000000, 0.0000707300000000 ] - [ 0.0002828500000000, 0.0004742100000000, 0.0000172300000000 ] - [ 0.0003272400000000, 0.0004732700000000, -0.0000409000000000 ] - [ 0.0009355200000000, 0.0009835600000000, 0.0009542100000000 ] - [ -0.0005449900000000, -0.0005693100000000, 0.0002312600000000 ] - [ 0.0002161200000000, 0.0001607300000000, 0.0005034700000000 ] - [ -0.0008291500000000, 0.0004775000000000, -0.0001588100000000 ] - [ 0.0000447300000000, 0.0019647100000000, 0.0000147400000000 ] - [ -0.0000417900000000, 0.0013021900000000, 0.0000049200000000 ] - [ -0.0002734000000000, 0.0004895700000000, 0.0000041700000000 ] - [ -0.0003525100000000, 0.0003588200000000, 0.0000121100000000 ] - [ 0.0003114200000000, 0.0004231100000000, -0.0000082900000000 ] - [ 0.0003163200000000, 0.0004217200000000, 0.0000223000000000 ] - [ 0.0005849400000000, 0.0005231200000000, -0.0000564700000000 ] - [ 0.0000351100000000, 0.0001101200000000, 0.0003615600000000 ] - [ -0.0002545100000000, 0.0005612500000000, -0.0000041500000000 ] - [ -0.0003633800000000, 0.0003607900000000, -0.0000160500000000 ] - [ 0.0022595000000000, 0.0027065700000000, 0.0006816000000000 ] - [ -0.0000357000000000, 0.0001439300000000, -0.0003580300000000 ] - [ -0.0000008100000000, 0.0012721600000000, -0.0000568700000000 ] - [ 0.0000053400000000, 0.0005868200000000, -0.0000029700000000 ] - [ -0.0000555300000000, 0.0015443700000000, -0.0027653400000000 ] - [ 0.0000868900000000, -0.0003851300000000, -0.0000811200000000 ] - [ -0.0003097000000000, 0.0020020700000000, -0.0000680000000000 ] - [ 0.0001492400000000, 0.0013403200000000, -0.0000475300000000 ] - [ 0.0002833800000000, 0.0002179200000000, -0.0004744300000000 ] - [ -0.0031626100000000, 0.0038021900000000, 0.0010254800000000 ] - [ 0.0001992400000000, 0.0017374600000000, 0.0001115400000000 ] - [ -0.0002503700000000, 0.0014400000000000, 0.0001865500000000 ] - [ -0.0001276600000000, 0.0016214000000000, 0.0001190700000000 ] - [ 0.0001539200000000, 0.0013275300000000, 0.0000470700000000 ] - [ -0.0000123900000000, 0.0009843000000000, -0.0000346800000000 ] - [ 0.0000108900000000, 0.0008570200000000, 0.0000088100000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0037921300000000, 0.0025847000000000, 0.0042040800000000 ] - [ -0.0007846900000000, -0.0004696600000000, -0.0000212100000000 ] - [ -0.0015053400000000, -0.0036306200000000, -0.0017872100000000 ] - [ 0.0000643200000000, -0.0016586900000000, 0.0000280600000000 ] - [ 0.0005409600000000, 0.0011473600000000, -0.0002511500000000 ] - [ -0.0005764200000000, 0.0009771500000000, -0.0003006600000000 ] - [ -0.0000144500000000, 0.0016811100000000, 0.0002428700000000 ] - [ 0.0000409200000000, 0.0010499900000000, 0.0000165700000000 ] - [ -0.0048782000000000, -0.0270799900000000, 0.0059784600000000 ] - [ -0.0011152700000000, -0.0032999600000000, -0.0002629900000000 ] - [ 0.0015889200000000, 0.0037299800000000, -0.0011105400000000 ] - [ -0.0009312100000000, 0.0006183000000000, -0.0000918500000000 ] - [ 0.0000804900000000, 0.0033028200000000, -0.0000318500000000 ] - [ -0.0000786000000000, 0.0022594200000000, 0.0000145000000000 ] - [ 0.0021529300000000, 0.0023595900000000, 0.0013281400000000 ] - [ -0.0023714000000000, 0.0005349000000000, 0.0014656200000000 ] - [ 0.0011986100000000, -0.0029628900000000, 0.0035060600000000 ] - [ -0.0006766200000000, -0.0015681300000000, -0.0002942600000000 ] - [ -0.0009038500000000, 0.0016709000000000, 0.0004004000000000 ] - [ 0.0011000400000000, 0.0011847000000000, 0.0001048000000000 ] - [ 0.0797824800000000, -0.0794823100000000, -0.0346080600000000 ] - [ -0.0002443000000000, -0.0016477900000000, 0.0003644600000000 ] - [ -0.0019922500000000, 0.0022780100000000, 0.0002344000000000 ] - [ 0.0010575700000000, 0.0011777100000000, -0.0001257700000000 ] - [ -0.0000097400000000, 0.0018743700000000, -0.0003901600000000 ] - [ 0.0000086500000000, 0.0016008000000000, -0.0003820800000000 ] - [ -0.0002510600000000, 0.0001467800000000, -0.0012927000000000 ] - [ 0.0002195900000000, -0.0009646800000000, 0.0005711300000000 ] - [ 0.0000220700000000, 0.0021031800000000, 0.0003242300000000 ] - [ -0.0000197100000000, 0.0016232000000000, 0.0003979900000000 ] - [ 0.0011442200000000, 0.0143263700000000, -0.0040214200000000 ] - [ 0.0002489500000000, -0.0009434200000000, -0.0007297600000000 ] - [ -0.0968843000000000, 0.1022723300000000, 0.0397244600000000 ] - [ 0.0007196600000000, 0.0003061600000000, -0.0001408800000000 ] - [ -0.0000723000000000, -0.0019801500000000, 0.0000422400000000 ] - [ 0.0000479200000000, -0.0011481900000000, 0.0000061200000000 ] - [ 0.0002491800000000, -0.0005747200000000, 0.0001080200000000 ] - [ -0.0005763000000000, 0.0001424100000000, 0.0000969600000000 ] - [ -0.0035613000000000, 0.0039578500000000, 0.0035773500000000 ] - [ 0.0005328600000000, 0.0019852100000000, 0.0001649100000000 ] - [ -0.0006467100000000, 0.0016509700000000, 0.0015484000000000 ] - [ 0.0000280000000000, 0.0013330700000000, -0.0013410200000000 ] - [ -0.0005982600000000, 0.0023182500000000, -0.0008377800000000 ] - [ 0.0007120600000000, 0.0003090000000000, 0.0001146700000000 ] - [ 0.0011225600000000, -0.0003761800000000, -0.0000554200000000 ] - [ -0.0009703200000000, -0.0003804500000000, -0.0001285200000000 ] - [ -0.0001228800000000, 0.0018597600000000, -0.0004294300000000 ] - [ -0.0026977200000000, 0.0075261800000000, -0.0007023800000000 ] - [ 0.0014517600000000, -0.0003049300000000, 0.0001354100000000 ] - [ -0.0008701800000000, -0.0003075500000000, -0.0001908300000000 ] - [ 0.0087375000000000, 0.0054864400000000, -0.0080484900000000 ] - [ -0.0004202700000000, 0.0013832100000000, 0.0001024600000000 ] - [ 0.0005404500000000, -0.0007573600000000, -0.0003155000000000 ] - [ -0.0004672200000000, -0.0005154400000000, -0.0000070500000000 ] - [ 0.0147597000000000, -0.0250967100000000, -0.0025226900000000 ] - [ -0.0000434100000000, 0.0012914900000000, -0.0000215200000000 ] - [ 0.0000220000000000, -0.0024303500000000, 0.0006752900000000 ] - [ -0.0005552700000000, 0.0001354200000000, -0.0000891600000000 ] - [ -0.0016020900000000, -0.0017998000000000, 0.0020100000000000 ] - [ 0.0005773700000000, 0.0004725900000000, -0.0000257300000000 ] - [ 0.0000345700000000, 0.0011929000000000, 0.0001170800000000 ] - [ 0.0000248000000000, 0.0012923000000000, 0.0000541000000000 ] - [ 0.0031596400000000, 0.0050923100000000, -0.0068882800000000 ] - [ 0.0002679800000000, 0.0009091200000000, -0.0000763200000000 ] - [ 0.0005389200000000, -0.0007908900000000, -0.0000221100000000 ] - [ 0.0004977900000000, -0.0007920300000000, 0.0000311700000000 ] - [ -0.0009316100000000, -0.0015865200000000, -0.0009510000000000 ] - [ 0.0005433000000000, -0.0000306700000000, -0.0002308000000000 ] - [ -0.0010226400000000, 0.0001525200000000, -0.0004991800000000 ] - [ 0.0000100600000000, -0.0001676400000000, 0.0001544800000000 ] - [ -0.0000451300000000, -0.0013985700000000, -0.0000144700000000 ] - [ 0.0000426300000000, -0.0007108300000000, -0.0000044400000000 ] - [ -0.0005547700000000, -0.0008083000000000, 0.0000069600000000 ] - [ -0.0004656500000000, -0.0006751100000000, -0.0000088100000000 ] - [ 0.0005099100000000, -0.0007390300000000, 0.0000126400000000 ] - [ 0.0005087400000000, -0.0007406500000000, -0.0000130600000000 ] - [ 0.0002249600000000, -0.0002093800000000, 0.0000577300000000 ] - [ 0.0007803900000000, 0.0001990100000000, -0.0003634300000000 ] - [ -0.0005740800000000, -0.0008803300000000, -0.0000068200000000 ] - [ -0.0004546500000000, -0.0006770100000000, 0.0000129700000000 ] - [ -0.0014372800000000, -0.0023782100000000, -0.0006795800000000 ] - [ 0.0008503800000000, 0.0001648400000000, 0.0003594700000000 ] - [ -0.0000005000000000, -0.0019809600000000, 0.0000561300000000 ] - [ -0.0000037200000000, -0.0013174500000000, 0.0000023700000000 ] - [ 0.0000522900000000, -0.0020344500000000, 0.0027457700000000 ] - [ -0.0000820500000000, -0.0001149700000000, 0.0000815900000000 ] - [ 0.0003143100000000, -0.0020031900000000, 0.0000678600000000 ] - [ -0.0001515100000000, -0.0013370500000000, 0.0000484800000000 ] - [ -0.0010891200000000, 0.0000952100000000, 0.0004704800000000 ] - [ 0.0023241100000000, -0.0034646100000000, -0.0010140200000000 ] - [ -0.0001981700000000, -0.0010122500000000, -0.0001102200000000 ] - [ 0.0002488300000000, -0.0007389000000000, -0.0001848500000000 ] - [ 0.0001299000000000, -0.0016174500000000, -0.0001196900000000 ] - [ -0.0001563400000000, -0.0013245900000000, -0.0000479500000000 ] - [ 0.0000138900000000, -0.0004881200000000, 0.0000349400000000 ] - [ -0.0000124200000000, -0.0003606800000000, -0.0000091700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0037644000000000, -0.0028371100000000, 0.0012566500000000 ] - [ 0.0026247400000000, -0.0018818700000000, 0.0000224900000000 ] - [ -0.0061306600000000, 0.0015773900000000, -0.0028848400000000 ] - [ 0.0028480100000000, 0.0008531800000000, -0.0003113000000000 ] - [ -0.0003549600000000, 0.0010226700000000, 0.0000714300000000 ] - [ 0.0003629500000000, -0.0000851300000000, 0.0000766000000000 ] - [ -0.0000872700000000, -0.0000472400000000, -0.0000700500000000 ] - [ 0.0000817700000000, 0.0001197100000000, -0.0000088900000000 ] - [ -0.0279660300000000, -0.0053844200000000, 0.0375705000000000 ] - [ 0.0036045900000000, 0.0008336300000000, 0.0014708100000000 ] - [ 0.0001253600000000, 0.0044818000000000, -0.0005798900000000 ] - [ 0.0000884200000000, -0.0002710800000000, 0.0000824200000000 ] - [ -0.0001256600000000, 0.0002245600000000, 0.0000255000000000 ] - [ 0.0001242200000000, 0.0003196900000000, 0.0000110400000000 ] - [ -0.0014096700000000, -0.0020763800000000, -0.0004178600000000 ] - [ 0.0013931000000000, -0.0013242700000000, -0.0003809000000000 ] - [ -0.0093984400000000, 0.0030341300000000, -0.0232434200000000 ] - [ 0.0044346400000000, 0.0015678200000000, -0.0016106100000000 ] - [ -0.0004438800000000, -0.0008207700000000, -0.0012465500000000 ] - [ 0.0006334700000000, -0.0000202000000000, 0.0001545200000000 ] - [ -0.0491423200000000, 0.0275650300000000, 0.0566493000000000 ] - [ 0.0054755500000000, 0.0022504600000000, 0.0020525500000000 ] - [ -0.0010826800000000, -0.0006406100000000, 0.0014487600000000 ] - [ 0.0007280000000000, 0.0000270300000000, -0.0000865800000000 ] - [ -0.0001844500000000, -0.0000384100000000, -0.0004941400000000 ] - [ 0.0001815500000000, 0.0001094100000000, -0.0004709800000000 ] - [ -0.0007275200000000, -0.0007744100000000, 0.0002361800000000 ] - [ 0.0007656100000000, 0.0018648000000000, -0.0002311200000000 ] - [ -0.0001844000000000, 0.0000280900000000, 0.0004628700000000 ] - [ 0.0001894200000000, 0.0001225500000000, 0.0004578500000000 ] - [ -0.0012753300000000, -0.0044733400000000, 0.0008350300000000 ] - [ 0.0007188000000000, 0.0018687300000000, 0.0002672700000000 ] - [ 0.1226849700000000, -0.0409182400000000, -0.1205521600000000 ] - [ -0.0025277900000000, -0.0000179600000000, 0.0007683600000000 ] - [ 0.0000242600000000, -0.0010630000000000, 0.0000137100000000 ] - [ -0.0000245800000000, -0.0001779500000000, -0.0000055100000000 ] - [ 0.0004376400000000, 0.0002645100000000, 0.0017274000000000 ] - [ -0.0008399500000000, 0.0002533900000000, 0.0001757900000000 ] - [ 0.0005961300000000, -0.0130606000000000, -0.0009583400000000 ] - [ -0.0003092500000000, 0.0006141800000000, -0.0000957700000000 ] - [ -0.0077669100000000, 0.0013726300000000, 0.0090751400000000 ] - [ 0.0000159900000000, -0.0015018400000000, 0.0048750400000000 ] - [ 0.0088209200000000, -0.0010118700000000, 0.0157894400000000 ] - [ -0.0024129700000000, -0.0000448400000000, -0.0008485500000000 ] - [ 0.0006801900000000, 0.0000281300000000, 0.0010504000000000 ] - [ -0.0001816500000000, 0.0001034700000000, 0.0010514000000000 ] - [ -0.0062644900000000, 0.0002556000000000, -0.0099238500000000 ] - [ -0.0052714200000000, 0.0005447300000000, -0.0093937600000000 ] - [ 0.0006999700000000, 0.0003465200000000, -0.0008985400000000 ] - [ -0.0002163400000000, 0.0000252600000000, -0.0008986600000000 ] - [ -0.0052178800000000, 0.0144448700000000, 0.0037274300000000 ] - [ -0.0004176800000000, -0.0013243700000000, -0.0001033500000000 ] - [ 0.0001723600000000, 0.0010978700000000, -0.0000780900000000 ] - [ -0.0001739100000000, -0.0001980100000000, -0.0000286300000000 ] - [ -0.0027647300000000, 0.0076227400000000, -0.0061789000000000 ] - [ -0.0009028800000000, -0.0016508900000000, -0.0002574200000000 ] - [ 0.0003789800000000, -0.0005042500000000, -0.0014222500000000 ] - [ -0.0008855500000000, 0.0002455300000000, -0.0001784900000000 ] - [ -0.0013885000000000, -0.0055298700000000, 0.0019010700000000 ] - [ 0.0004533400000000, 0.0003158400000000, -0.0000852000000000 ] - [ 0.0014805400000000, 0.0017231700000000, 0.0034665500000000 ] - [ -0.0008726000000000, -0.0015420700000000, 0.0001962100000000 ] - [ -0.0193218700000000, 0.0078729100000000, 0.0365436200000000 ] - [ -0.0013459600000000, 0.0000236700000000, -0.0002014400000000 ] - [ 0.0004804600000000, -0.0001952000000000, -0.0000621900000000 ] - [ 0.0003733300000000, -0.0001417600000000, -0.0000631000000000 ] - [ 0.0011953400000000, 0.0021784700000000, 0.0008561800000000 ] - [ -0.0006783800000000, 0.0005290200000000, 0.0000667000000000 ] - [ -0.0000385400000000, -0.0003398100000000, 0.0007600400000000 ] - [ -0.0004673200000000, 0.0003109500000000, 0.0000111600000000 ] - [ 0.0000325300000000, 0.0004147000000000, -0.0000138400000000 ] - [ -0.0000354600000000, 0.0004603100000000, 0.0000011600000000 ] - [ -0.0002858600000000, -0.0001604300000000, 0.0000432000000000 ] - [ -0.0005499800000000, -0.0001694300000000, 0.0000724100000000 ] - [ 0.0004647700000000, -0.0001771700000000, 0.0000561700000000 ] - [ 0.0003693200000000, -0.0001507500000000, 0.0000571600000000 ] - [ 0.0008096500000000, 0.0002179600000000, 0.0003208700000000 ] - [ -0.0002720600000000, -0.0002078400000000, 0.0004220600000000 ] - [ -0.0002956800000000, -0.0001604900000000, -0.0000499300000000 ] - [ -0.0005550200000000, -0.0001734300000000, -0.0000743800000000 ] - [ 0.0011930600000000, 0.0008282100000000, -0.0001861600000000 ] - [ -0.0002896900000000, -0.0002045600000000, -0.0004194700000000 ] - [ 0.0000604400000000, -0.0002622900000000, -0.0000172200000000 ] - [ -0.0000607600000000, -0.0005521700000000, -0.0000035200000000 ] - [ 0.0006119700000000, 0.0004102900000000, -0.0007884000000000 ] - [ -0.0004917900000000, -0.0008997900000000, -0.0000237000000000 ] - [ 0.0002159400000000, 0.0000547500000000, -0.0002196300000000 ] - [ -0.0001508700000000, -0.0000578800000000, -0.0000420400000000 ] - [ -0.0000133100000000, -0.0003115400000000, -0.0007374600000000 ] - [ -0.0010114200000000, 0.0011550600000000, 0.0003361300000000 ] - [ 0.0001234000000000, 0.0005653600000000, 0.0000230400000000 ] - [ -0.0001429200000000, 0.0005382800000000, 0.0000469600000000 ] - [ 0.0001041500000000, 0.0001813400000000, 0.0002003500000000 ] - [ -0.0001365600000000, -0.0000311800000000, 0.0000374100000000 ] - [ 0.0000909500000000, 0.0002989300000000, 0.0000161600000000 ] - [ -0.0000905700000000, 0.0002473500000000, 0.0000065600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0037755900000000, 0.0027273400000000, -0.0013274200000000 ] - [ -0.0026570500000000, 0.0018386600000000, -0.0000268100000000 ] - [ 0.0062564500000000, -0.0016148800000000, 0.0030921000000000 ] - [ -0.0028632600000000, -0.0008146400000000, 0.0003349900000000 ] - [ 0.0003612700000000, -0.0010770600000000, -0.0000747200000000 ] - [ -0.0003698400000000, 0.0000405900000000, -0.0000802200000000 ] - [ 0.0000818400000000, 0.0001085400000000, 0.0000730700000000 ] - [ -0.0000769000000000, -0.0000644100000000, 0.0000089000000000 ] - [ 0.0294872700000000, 0.0062803400000000, -0.0388662400000000 ] - [ -0.0036888000000000, -0.0001906500000000, -0.0015798500000000 ] - [ -0.0001096500000000, -0.0051172700000000, 0.0005954800000000 ] - [ -0.0001097100000000, -0.0003645300000000, -0.0000776400000000 ] - [ 0.0001279900000000, 0.0004061800000000, -0.0000272400000000 ] - [ -0.0001284000000000, 0.0003213700000000, -0.0000120600000000 ] - [ 0.0014324300000000, 0.0014190400000000, 0.0004335000000000 ] - [ -0.0014181400000000, 0.0006939800000000, 0.0003988300000000 ] - [ 0.0094895800000000, -0.0029513800000000, 0.0224843700000000 ] - [ -0.0044894100000000, -0.0014641500000000, 0.0008493900000000 ] - [ 0.0004554700000000, 0.0007251000000000, 0.0020241400000000 ] - [ -0.0006438700000000, -0.0000927500000000, 0.0006138800000000 ] - [ 0.0476545700000000, -0.0266665600000000, -0.0560308900000000 ] - [ -0.0055350600000000, -0.0021446400000000, -0.0012732900000000 ] - [ 0.0011008900000000, 0.0005370400000000, -0.0022342200000000 ] - [ -0.0007401900000000, -0.0001413400000000, -0.0006834500000000 ] - [ 0.0001916500000000, 0.0001612100000000, -0.0002774900000000 ] - [ -0.0001888500000000, 0.0000074300000000, -0.0002997700000000 ] - [ 0.0007443400000000, 0.0006437400000000, 0.0005170400000000 ] - [ -0.0007823500000000, -0.0019945300000000, 0.0010067700000000 ] - [ 0.0001917500000000, 0.0000925600000000, 0.0003095800000000 ] - [ -0.0001970600000000, -0.0000059900000000, 0.0003130200000000 ] - [ 0.0013063800000000, 0.0045089600000000, -0.0016530500000000 ] - [ -0.0007352200000000, -0.0019947100000000, -0.0010464700000000 ] - [ -0.1220376300000000, 0.0398168600000000, 0.1217142000000000 ] - [ 0.0033902600000000, -0.0002939400000000, -0.0007934200000000 ] - [ -0.0000252200000000, 0.0005112700000000, -0.0000149500000000 ] - [ 0.0000257800000000, -0.0004227900000000, 0.0000046800000000 ] - [ -0.0012736500000000, 0.0000422500000000, -0.0017404500000000 ] - [ 0.0000370800000000, 0.0000607300000000, -0.0001740900000000 ] - [ -0.0006016300000000, 0.0138324900000000, 0.0009908600000000 ] - [ 0.0003154800000000, -0.0000423700000000, 0.0001019000000000 ] - [ 0.0069840500000000, -0.0016874700000000, -0.0091078300000000 ] - [ -0.0008879300000000, 0.0011807000000000, -0.0048254500000000 ] - [ -0.0080701800000000, 0.0006998300000000, -0.0159198200000000 ] - [ 0.0032720100000000, -0.0002678000000000, 0.0008732400000000 ] - [ 0.0001404400000000, 0.0002726900000000, -0.0010558500000000 ] - [ 0.0010017300000000, 0.0002135200000000, -0.0010543500000000 ] - [ 0.0054572700000000, -0.0005721100000000, 0.0100034700000000 ] - [ 0.0047472000000000, -0.0008648500000000, 0.0093906400000000 ] - [ 0.0001141700000000, -0.0000400400000000, 0.0009024300000000 ] - [ 0.0010363900000000, 0.0002944000000000, 0.0009018700000000 ] - [ 0.0052796600000000, -0.0154030300000000, -0.0037497500000000 ] - [ 0.0004282600000000, 0.0006433500000000, 0.0001107200000000 ] - [ -0.0001765700000000, -0.0016015200000000, 0.0000817600000000 ] - [ 0.0001772400000000, -0.0002916700000000, 0.0000298900000000 ] - [ 0.0028524600000000, -0.0078623900000000, 0.0061343800000000 ] - [ 0.0009153200000000, 0.0016598300000000, 0.0002578800000000 ] - [ -0.0012124700000000, 0.0008277000000000, 0.0014287600000000 ] - [ 0.0000832700000000, 0.0000684600000000, 0.0001763000000000 ] - [ 0.0013751400000000, 0.0062258600000000, -0.0019077600000000 ] - [ -0.0004393400000000, 0.0003995400000000, 0.0000838700000000 ] - [ -0.0014943900000000, -0.0016906200000000, -0.0034564200000000 ] - [ 0.0008852100000000, 0.0015564300000000, -0.0001975900000000 ] - [ 0.0189683000000000, -0.0072394100000000, -0.0362358900000000 ] - [ 0.0013676700000000, 0.0004740000000000, 0.0001985800000000 ] - [ 0.0003467500000000, -0.0001200300000000, 0.0000513100000000 ] - [ 0.0004591600000000, -0.0001778200000000, 0.0000500700000000 ] - [ -0.0011999300000000, -0.0027592400000000, -0.0008653000000000 ] - [ 0.0006831800000000, -0.0011146000000000, -0.0000723400000000 ] - [ -0.0007780600000000, 0.0006615400000000, -0.0007674900000000 ] - [ -0.0003601500000000, 0.0000031300000000, -0.0000207600000000 ] - [ -0.0000336500000000, 0.0001338100000000, 0.0000143900000000 ] - [ 0.0000366900000000, 0.0000927100000000, -0.0000006100000000 ] - [ -0.0005524600000000, -0.0001594600000000, -0.0000278900000000 ] - [ -0.0002725100000000, -0.0001455700000000, -0.0000638900000000 ] - [ 0.0003627900000000, -0.0001385700000000, -0.0000457500000000 ] - [ 0.0004632900000000, -0.0001682900000000, -0.0000444700000000 ] - [ 0.0000005400000000, 0.0001034900000000, -0.0003237200000000 ] - [ 0.0011046900000000, 0.0005219000000000, -0.0004362700000000 ] - [ -0.0005422700000000, -0.0001594600000000, 0.0000350500000000 ] - [ -0.0002672800000000, -0.0001415600000000, 0.0000658800000000 ] - [ -0.0004035400000000, -0.0005331400000000, 0.0001810900000000 ] - [ 0.0011229000000000, 0.0005176400000000, 0.0004328800000000 ] - [ -0.0000629000000000, -0.0004306500000000, 0.0000173400000000 ] - [ 0.0000628300000000, -0.0001369900000000, 0.0000030200000000 ] - [ -0.0006230300000000, -0.0009134600000000, 0.0008205700000000 ] - [ 0.0005020000000000, 0.0004107200000000, 0.0000255600000000 ] - [ -0.0002188100000000, -0.0000549200000000, 0.0002214400000000 ] - [ 0.0001525400000000, 0.0000611700000000, 0.0000420500000000 ] - [ -0.0008038200000000, 0.0006320300000000, 0.0007447000000000 ] - [ 0.0002108000000000, -0.0008788000000000, -0.0003361900000000 ] - [ -0.0001259400000000, 0.0001500200000000, -0.0000239000000000 ] - [ 0.0001457100000000, 0.0001448500000000, -0.0000486800000000 ] - [ -0.0001058400000000, -0.0001856100000000, -0.0002020200000000 ] - [ 0.0001378100000000, 0.0000338400000000, -0.0000376300000000 ] - [ -0.0000921800000000, 0.0001930300000000, -0.0000172200000000 ] - [ 0.0000916500000000, 0.0002458200000000, -0.0000072600000000 ]- atom: 35 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011426700000000, -0.0000243400000000, 0.0000000000000000 ] - [ -0.0006063600000000, -0.0000280400000000, 0.0000000000000000 ] - [ -0.0000199700000000, -0.0003540300000000, 0.0000000000000000 ] - [ -0.0000347200000000, 0.0004147100000000, 0.0000000000000000 ] - [ -0.0000478700000000, 0.0002841900000000, 0.0000000000000000 ] - [ -0.0000480200000000, -0.0003309400000000, 0.0000000000000000 ] - [ 0.0015649300000000, 0.0000356800000000, 0.0000000000000000 ] - [ -0.0009012800000000, 0.0000291600000000, 0.0000000000000000 ] - [ -0.0000212500000000, -0.0000181500000000, 0.0000000000000000 ] - [ -0.0000259700000000, 0.0006541200000000, 0.0000000000000000 ] - [ 0.0276614700000000, -0.0014500600000000, 0.0000000000000000 ] - [ -0.0023336300000000, -0.0003339100000000, 0.0000000000000000 ] - [ 0.0032809300000000, 0.0003034000000000, 0.0000000000000000 ] - [ -0.0021408900000000, 0.0003092500000000, 0.0000000000000000 ] - [ -0.0000020300000000, 0.0000319900000000, 0.0000000000000000 ] - [ -0.0000035600000000, -0.0006450200000000, 0.0000000000000000 ] - [ 0.0002625500000000, 0.0000610600000000, -0.0003802500000000 ] - [ -0.0002429900000000, 0.0000582800000000, -0.0003841700000000 ] - [ -0.0015545000000000, -0.0029189400000000, -0.0012541700000000 ] - [ -0.0015753000000000, 0.0027569300000000, 0.0020118800000000 ] - [ 0.0002625500000000, 0.0000610600000000, 0.0003802500000000 ] - [ -0.0002429900000000, 0.0000582800000000, 0.0003841700000000 ] - [ -0.0015545000000000, -0.0029189400000000, 0.0012541700000000 ] - [ -0.0015753000000000, 0.0027569300000000, -0.0020118800000000 ] - [ -0.0016908500000000, 0.0033618800000000, -0.0026926600000000 ] - [ -0.0016767600000000, -0.0032442000000000, 0.0018988200000000 ] - [ 0.0002342900000000, -0.0000454400000000, 0.0003839600000000 ] - [ -0.0002335900000000, -0.0000469900000000, 0.0003843500000000 ] - [ -0.0016908500000000, 0.0033618800000000, 0.0026926600000000 ] - [ -0.0016767600000000, -0.0032442000000000, -0.0018988200000000 ] - [ 0.0002342900000000, -0.0000454400000000, -0.0003839600000000 ] - [ -0.0002335900000000, -0.0000469900000000, -0.0003843500000000 ] - [ 0.0002523600000000, -0.0000898500000000, 0.0000221700000000 ] - [ 0.0005718100000000, -0.0002063300000000, -0.0000320700000000 ] - [ -0.0180071900000000, 0.0006813700000000, 0.0000000000000000 ] - [ 0.0005781300000000, -0.0002970200000000, 0.0000000000000000 ] - [ -0.0021776200000000, 0.0037799400000000, -0.0006210500000000 ] - [ 0.0005304500000000, -0.0003698500000000, 0.0003120500000000 ] - [ 0.0000010200000000, 0.0003420100000000, 0.0000000000000000 ] - [ 0.0000011600000000, 0.0002049100000000, 0.0000000000000000 ] - [ -0.0002548400000000, -0.0001128100000000, -0.0000210100000000 ] - [ -0.0005706200000000, -0.0002317300000000, 0.0000298000000000 ] - [ 0.0002523600000000, -0.0000898500000000, -0.0000221700000000 ] - [ 0.0005718100000000, -0.0002063300000000, 0.0000320700000000 ] - [ 0.0013379900000000, 0.0006982400000000, -0.0003126800000000 ] - [ -0.0012733700000000, -0.0034000400000000, 0.0005764200000000 ] - [ -0.0002548400000000, -0.0001128100000000, 0.0000210100000000 ] - [ -0.0005706200000000, -0.0002317300000000, -0.0000298000000000 ] - [ 0.0013379900000000, 0.0006982400000000, 0.0003126800000000 ] - [ -0.0012733700000000, -0.0034000400000000, -0.0005764200000000 ] - [ 0.0000453600000000, 0.0000324000000000, 0.0000000000000000 ] - [ 0.0000470600000000, -0.0007149300000000, 0.0000000000000000 ] - [ -0.0000182500000000, 0.0004482800000000, 0.0000000000000000 ] - [ -0.0000082000000000, -0.0009255600000000, 0.0000000000000000 ] - [ -0.0000807800000000, -0.0000066100000000, 0.0000007900000000 ] - [ 0.0000748900000000, -0.0000049000000000, 0.0000000400000000 ] - [ -0.0021776200000000, 0.0037799400000000, 0.0006210500000000 ] - [ 0.0005304500000000, -0.0003698500000000, -0.0003120500000000 ] - [ -0.0047697000000000, 0.0004265200000000, 0.0000000000000000 ] - [ 0.0002244800000000, 0.0003627700000000, 0.0000000000000000 ] - [ -0.0000807800000000, -0.0000066100000000, -0.0000007900000000 ] - [ 0.0000748900000000, -0.0000049000000000, -0.0000000400000000 ] - [ -0.0000733600000000, 0.0002404700000000, 0.0000000000000000 ] - [ 0.0000982300000000, 0.0002446900000000, 0.0000000000000000 ] - [ 0.0013640900000000, -0.0007044300000000, -0.0006869700000000 ] - [ -0.0003634900000000, 0.0007707000000000, 0.0011867100000000 ] - [ 0.0000010100000000, -0.0003544200000000, 0.0000000000000000 ] - [ 0.0000012100000000, -0.0002375800000000, 0.0000000000000000 ] - [ -0.0002553400000000, 0.0001166300000000, 0.0000345600000000 ] - [ -0.0005630300000000, 0.0002023800000000, -0.0000367700000000 ] - [ -0.0006814500000000, 0.0002869400000000, 0.0000000000000000 ] - [ 0.0004660600000000, 0.0002989300000000, 0.0000000000000000 ] - [ -0.0011959800000000, -0.0010959400000000, 0.0012090100000000 ] - [ 0.0005360300000000, 0.0003830300000000, -0.0006750000000000 ] - [ 0.0013640900000000, -0.0007044300000000, 0.0006869700000000 ] - [ -0.0003634900000000, 0.0007707000000000, -0.0011867100000000 ] - [ 0.0002557400000000, 0.0001137300000000, 0.0000315200000000 ] - [ 0.0005628900000000, 0.0001997400000000, -0.0000398800000000 ] - [ -0.0011959800000000, -0.0010959400000000, -0.0012090100000000 ] - [ 0.0005360300000000, 0.0003830300000000, 0.0006750000000000 ] - [ 0.0002557400000000, 0.0001137300000000, -0.0000315200000000 ] - [ 0.0005628900000000, 0.0001997400000000, 0.0000398800000000 ] - [ -0.0003645300000000, -0.0003418300000000, 0.0000000000000000 ] - [ 0.0002386800000000, -0.0003521400000000, 0.0000000000000000 ] - [ -0.0000930300000000, -0.0002471600000000, 0.0000000000000000 ] - [ 0.0000936400000000, -0.0002475300000000, 0.0000000000000000 ] - [ 0.0017209800000000, -0.0000478500000000, -0.0017419700000000 ] - [ 0.0017020600000000, 0.0000771200000000, 0.0017172600000000 ] - [ -0.0002553400000000, 0.0001166300000000, -0.0000345600000000 ] - [ -0.0005630300000000, 0.0002023800000000, 0.0000367700000000 ] - [ -0.0000050600000000, -0.0001389000000000, 0.0000000000000000 ] - [ -0.0000050400000000, 0.0008264600000000, 0.0000000000000000 ] - [ 0.0017209800000000, -0.0000478500000000, 0.0017419700000000 ] - [ 0.0017020600000000, 0.0000771200000000, -0.0017172600000000 ] - [ 0.0016989700000000, -0.0014778400000000, 0.0000000000000000 ] - [ 0.0016722300000000, 0.0019536600000000, 0.0000000000000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0008953400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002986100000000, 0.0000000000000000 ] - [ -0.0037989000000000, -0.0029020500000000, 0.0000000000000000 ] - [ 0.0037989000000000, -0.0029020500000000, 0.0000000000000000 ] - [ 0.0011173200000000, -0.0025411500000000, 0.0000000000000000 ] - [ -0.0011173200000000, -0.0025411500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0116132700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010446400000000, 0.0000000000000000 ] - [ -0.0015073700000000, -0.0041430600000000, 0.0000000000000000 ] - [ 0.0015073700000000, -0.0041430600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.4170053800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0055737100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0021977500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0028516400000000, 0.0000000000000000 ] - [ 0.0007451900000000, -0.0058593800000000, 0.0000000000000000 ] - [ -0.0007451900000000, -0.0058593800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0048227400000000, -0.0018323500000000 ] - [ 0.0000000000000000, -0.0029337700000000, -0.0001253100000000 ] - [ -0.0068473300000000, 0.0135397900000000, -0.0005633000000000 ] - [ 0.0068473300000000, 0.0135397900000000, -0.0005633000000000 ] - [ 0.0000000000000000, -0.0048227400000000, 0.0018323500000000 ] - [ 0.0000000000000000, -0.0029337700000000, 0.0001253100000000 ] - [ -0.0068473300000000, 0.0135397900000000, 0.0005633000000000 ] - [ 0.0068473300000000, 0.0135397900000000, 0.0005633000000000 ] - [ 0.0076235500000000, 0.0021176900000000, 0.0038580700000000 ] - [ -0.0076235500000000, 0.0021176900000000, 0.0038580700000000 ] - [ 0.0000000000000000, -0.0044634000000000, 0.0004882600000000 ] - [ 0.0000000000000000, -0.0031856500000000, 0.0006019800000000 ] - [ 0.0076235500000000, 0.0021176900000000, -0.0038580700000000 ] - [ -0.0076235500000000, 0.0021176900000000, -0.0038580700000000 ] - [ 0.0000000000000000, -0.0044634000000000, -0.0004882600000000 ] - [ 0.0000000000000000, -0.0031856500000000, -0.0006019800000000 ] - [ 0.0009074700000000, 0.0015418800000000, -0.0008038900000000 ] - [ -0.0002231000000000, 0.0006984700000000, 0.0001148300000000 ] - [ 0.0000000000000000, -0.3974168800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0047071900000000, 0.0000000000000000 ] - [ 0.0147130800000000, -0.0035771800000000, 0.0134998100000000 ] - [ -0.0029766000000000, -0.0015433000000000, -0.0003267700000000 ] - [ 0.0000561800000000, 0.0029563100000000, 0.0000000000000000 ] - [ -0.0000561800000000, 0.0029563100000000, 0.0000000000000000 ] - [ 0.0002231000000000, 0.0006984700000000, -0.0001148300000000 ] - [ -0.0009074700000000, 0.0015418800000000, 0.0008038900000000 ] - [ 0.0009074700000000, 0.0015418800000000, 0.0008038900000000 ] - [ -0.0002231000000000, 0.0006984700000000, -0.0001148300000000 ] - [ 0.0029766000000000, -0.0015433000000000, -0.0003267700000000 ] - [ -0.0147130800000000, -0.0035771800000000, 0.0134998100000000 ] - [ 0.0002231000000000, 0.0006984700000000, 0.0001148300000000 ] - [ -0.0009074700000000, 0.0015418800000000, -0.0008038900000000 ] - [ 0.0029766000000000, -0.0015433000000000, 0.0003267700000000 ] - [ -0.0147130800000000, -0.0035771800000000, -0.0134998100000000 ] - [ 0.0007155200000000, 0.0013635800000000, 0.0000000000000000 ] - [ -0.0007155200000000, 0.0013635800000000, 0.0000000000000000 ] - [ 0.0025235500000000, -0.0035285100000000, 0.0000000000000000 ] - [ -0.0025235500000000, -0.0035285100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0039938100000000, -0.0004681700000000 ] - [ 0.0000000000000000, 0.0028480700000000, -0.0001226900000000 ] - [ 0.0147130800000000, -0.0035771800000000, -0.0134998100000000 ] - [ -0.0029766000000000, -0.0015433000000000, 0.0003267700000000 ] - [ 0.0000000000000000, -0.0114840100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003436000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0039938100000000, 0.0004681700000000 ] - [ 0.0000000000000000, 0.0028480700000000, 0.0001226900000000 ] - [ 0.0000000000000000, 0.0031763300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011982000000000, 0.0000000000000000 ] - [ -0.0012955300000000, -0.0004297300000000, 0.0008160300000000 ] - [ 0.0032227500000000, 0.0011261000000000, 0.0024363200000000 ] - [ 0.0000578700000000, 0.0025914300000000, 0.0000000000000000 ] - [ -0.0000578700000000, 0.0025914300000000, 0.0000000000000000 ] - [ -0.0008509900000000, 0.0011648300000000, -0.0001778600000000 ] - [ -0.0003732000000000, 0.0018384700000000, -0.0001455100000000 ] - [ 0.0000000000000000, -0.0026005400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0026827500000000, 0.0000000000000000 ] - [ -0.0032227500000000, 0.0011261000000000, -0.0024363200000000 ] - [ 0.0012955300000000, -0.0004297300000000, -0.0008160300000000 ] - [ -0.0012955300000000, -0.0004297300000000, -0.0008160300000000 ] - [ 0.0032227500000000, 0.0011261000000000, -0.0024363200000000 ] - [ 0.0003732000000000, 0.0018384700000000, -0.0001455100000000 ] - [ 0.0008509900000000, 0.0011648300000000, -0.0001778600000000 ] - [ -0.0032227500000000, 0.0011261000000000, 0.0024363200000000 ] - [ 0.0012955300000000, -0.0004297300000000, 0.0008160300000000 ] - [ 0.0003732000000000, 0.0018384700000000, 0.0001455100000000 ] - [ 0.0008509900000000, 0.0011648300000000, 0.0001778600000000 ] - [ 0.0000000000000000, 0.0024751000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004017300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0013496200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008242500000000, 0.0000000000000000 ] - [ -0.0019626600000000, -0.0084292400000000, 0.0023528100000000 ] - [ 0.0019626600000000, -0.0084292400000000, 0.0023528100000000 ] - [ -0.0008509900000000, 0.0011648300000000, 0.0001778600000000 ] - [ -0.0003732000000000, 0.0018384700000000, 0.0001455100000000 ] - [ -0.0006493100000000, 0.0033301900000000, 0.0000000000000000 ] - [ 0.0006493100000000, 0.0033301900000000, 0.0000000000000000 ] - [ -0.0019626600000000, -0.0084292400000000, -0.0023528100000000 ] - [ 0.0019626600000000, -0.0084292400000000, -0.0023528100000000 ] - [ -0.0048047500000000, 0.0011164500000000, 0.0000000000000000 ] - [ 0.0048047500000000, 0.0011164500000000, 0.0000000000000000 ]- atom: 35 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0008708100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003417600000000, 0.0000000000000000 ] - [ 0.0037609200000000, 0.0029592600000000, 0.0000000000000000 ] - [ -0.0037609200000000, 0.0029592600000000, 0.0000000000000000 ] - [ -0.0011143700000000, 0.0024703300000000, 0.0000000000000000 ] - [ 0.0011143700000000, 0.0024703300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0117119700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010911400000000, 0.0000000000000000 ] - [ 0.0014913500000000, 0.0047857600000000, 0.0000000000000000 ] - [ -0.0014913500000000, 0.0047857600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.3956901200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0061782600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0027583500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022194200000000, 0.0000000000000000 ] - [ -0.0007536600000000, 0.0051983600000000, 0.0000000000000000 ] - [ 0.0007536600000000, 0.0051983600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0049057100000000, 0.0010293100000000 ] - [ 0.0000000000000000, 0.0030372900000000, -0.0006443400000000 ] - [ 0.0068604300000000, -0.0135690500000000, 0.0013624300000000 ] - [ -0.0068604300000000, -0.0135690500000000, 0.0013624300000000 ] - [ 0.0000000000000000, 0.0049057100000000, -0.0010293100000000 ] - [ 0.0000000000000000, 0.0030372900000000, 0.0006443400000000 ] - [ 0.0068604300000000, -0.0135690500000000, -0.0013624300000000 ] - [ -0.0068604300000000, -0.0135690500000000, -0.0013624300000000 ] - [ -0.0076286900000000, -0.0020548000000000, -0.0046342000000000 ] - [ 0.0076286900000000, -0.0020548000000000, -0.0046342000000000 ] - [ 0.0000000000000000, 0.0043342400000000, 0.0002819000000000 ] - [ 0.0000000000000000, 0.0030629600000000, 0.0001699700000000 ] - [ -0.0076286900000000, -0.0020548000000000, 0.0046342000000000 ] - [ 0.0076286900000000, -0.0020548000000000, 0.0046342000000000 ] - [ 0.0000000000000000, 0.0043342400000000, -0.0002819000000000 ] - [ 0.0000000000000000, 0.0030629600000000, -0.0001699700000000 ] - [ -0.0000632500000000, -0.0018509000000000, 0.0007710100000000 ] - [ 0.0010477600000000, -0.0010120100000000, -0.0001310900000000 ] - [ 0.0000000000000000, 0.3754702500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0041391700000000, 0.0000000000000000 ] - [ -0.0154196200000000, 0.0038151500000000, -0.0133852300000000 ] - [ 0.0021338200000000, 0.0018476500000000, 0.0003072900000000 ] - [ -0.0000537800000000, -0.0023861400000000, 0.0000000000000000 ] - [ 0.0000537800000000, -0.0023861400000000, 0.0000000000000000 ] - [ -0.0010477600000000, -0.0010120100000000, 0.0001310900000000 ] - [ 0.0000632500000000, -0.0018509000000000, -0.0007710100000000 ] - [ -0.0000632500000000, -0.0018509000000000, -0.0007710100000000 ] - [ 0.0010477600000000, -0.0010120100000000, 0.0001310900000000 ] - [ -0.0021338200000000, 0.0018476500000000, 0.0003072900000000 ] - [ 0.0154196200000000, 0.0038151500000000, -0.0133852300000000 ] - [ -0.0010477600000000, -0.0010120100000000, -0.0001310900000000 ] - [ 0.0000632500000000, -0.0018509000000000, 0.0007710100000000 ] - [ -0.0021338200000000, 0.0018476500000000, -0.0003072900000000 ] - [ 0.0154196200000000, 0.0038151500000000, 0.0133852300000000 ] - [ -0.0007106000000000, -0.0020548000000000, 0.0000000000000000 ] - [ 0.0007106000000000, -0.0020548000000000, 0.0000000000000000 ] - [ -0.0025068000000000, 0.0030112800000000, 0.0000000000000000 ] - [ 0.0025068000000000, 0.0030112800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0039763200000000, 0.0004635900000000 ] - [ 0.0000000000000000, -0.0028392100000000, 0.0001228100000000 ] - [ -0.0154196200000000, 0.0038151500000000, 0.0133852300000000 ] - [ 0.0021338200000000, 0.0018476500000000, -0.0003072900000000 ] - [ 0.0000000000000000, 0.0117429800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010052300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0039763200000000, -0.0004635900000000 ] - [ 0.0000000000000000, -0.0028392100000000, -0.0001228100000000 ] - [ 0.0000000000000000, -0.0026413500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006968100000000, 0.0000000000000000 ] - [ 0.0021297900000000, 0.0001186700000000, -0.0008338700000000 ] - [ -0.0024003300000000, -0.0014407900000000, -0.0024704300000000 ] - [ -0.0000548900000000, -0.0031712200000000, 0.0000000000000000 ] - [ 0.0000548900000000, -0.0031712200000000, 0.0000000000000000 ] - [ 0.0000253000000000, -0.0008454000000000, 0.0001641700000000 ] - [ -0.0004634400000000, -0.0015199200000000, 0.0001294800000000 ] - [ 0.0000000000000000, 0.0032276000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0032610500000000, 0.0000000000000000 ] - [ 0.0024003300000000, -0.0014407900000000, 0.0024704300000000 ] - [ -0.0021297900000000, 0.0001186700000000, 0.0008338700000000 ] - [ 0.0021297900000000, 0.0001186700000000, 0.0008338700000000 ] - [ -0.0024003300000000, -0.0014407900000000, 0.0024704300000000 ] - [ 0.0004634400000000, -0.0015199200000000, 0.0001294800000000 ] - [ -0.0000253000000000, -0.0008454000000000, 0.0001641700000000 ] - [ 0.0024003300000000, -0.0014407900000000, -0.0024704300000000 ] - [ -0.0021297900000000, 0.0001186700000000, -0.0008338700000000 ] - [ 0.0004634400000000, -0.0015199200000000, -0.0001294800000000 ] - [ -0.0000253000000000, -0.0008454000000000, -0.0001641700000000 ] - [ 0.0000000000000000, -0.0031507100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010801400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0018386100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013172300000000, 0.0000000000000000 ] - [ 0.0019432600000000, 0.0084231300000000, -0.0023324200000000 ] - [ -0.0019432600000000, 0.0084231300000000, -0.0023324200000000 ] - [ 0.0000253000000000, -0.0008454000000000, -0.0001641700000000 ] - [ -0.0004634400000000, -0.0015199200000000, -0.0001294800000000 ] - [ 0.0006553800000000, -0.0026101900000000, 0.0000000000000000 ] - [ -0.0006553800000000, -0.0026101900000000, 0.0000000000000000 ] - [ 0.0019432600000000, 0.0084231300000000, 0.0023324200000000 ] - [ -0.0019432600000000, 0.0084231300000000, 0.0023324200000000 ] - [ 0.0048274000000000, -0.0006128700000000, 0.0000000000000000 ] - [ -0.0048274000000000, -0.0006128700000000, 0.0000000000000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000256600000000, -0.0012415900000000 ] - [ 0.0000000000000000, -0.0000259200000000, -0.0001995700000000 ] - [ 0.0000071200000000, 0.0000226800000000, 0.0004100200000000 ] - [ -0.0000071200000000, 0.0000226800000000, 0.0004100200000000 ] - [ -0.0000008400000000, -0.0000179200000000, -0.0001822600000000 ] - [ 0.0000008400000000, -0.0000179200000000, -0.0001822600000000 ] - [ 0.0000000000000000, 0.0000325200000000, 0.0011702400000000 ] - [ 0.0000000000000000, 0.0000227800000000, 0.0001412400000000 ] - [ 0.0000020400000000, 0.0003431700000000, -0.0000764600000000 ] - [ -0.0000020400000000, 0.0003431700000000, -0.0000764600000000 ] - [ 0.0000000000000000, -0.0014780400000000, 0.0276325300000000 ] - [ 0.0000000000000000, -0.0003359800000000, 0.0009333200000000 ] - [ 0.0000000000000000, 0.0003552100000000, -0.0045319100000000 ] - [ 0.0000000000000000, 0.0003315400000000, -0.0007172900000000 ] - [ -0.0000001200000000, -0.0003189100000000, 0.0000374200000000 ] - [ 0.0000001200000000, -0.0003189100000000, 0.0000374200000000 ] - [ 0.0000000000000000, 0.0000707400000000, -0.0003409100000000 ] - [ 0.0000000000000000, 0.0000569600000000, -0.0003790200000000 ] - [ -0.0024230100000000, -0.0011766800000000, -0.0010799800000000 ] - [ 0.0024230100000000, -0.0011766800000000, -0.0010799800000000 ] - [ 0.0000000000000000, 0.0000584400000000, 0.0004200400000000 ] - [ 0.0000000000000000, 0.0000651300000000, 0.0003900600000000 ] - [ 0.0024324300000000, 0.0010199700000000, -0.0018538500000000 ] - [ -0.0024324300000000, 0.0010199700000000, -0.0018538500000000 ] - [ -0.0016136900000000, 0.0017756700000000, 0.0001790600000000 ] - [ 0.0016136900000000, 0.0017756700000000, 0.0001790600000000 ] - [ 0.0000000000000000, -0.0000458100000000, 0.0003677200000000 ] - [ 0.0000000000000000, -0.0000497400000000, 0.0003800400000000 ] - [ 0.0015983200000000, -0.0016736500000000, 0.0009481100000000 ] - [ -0.0015983200000000, -0.0016736500000000, 0.0009481100000000 ] - [ 0.0000000000000000, -0.0000542900000000, -0.0004018400000000 ] - [ 0.0000000000000000, -0.0000539800000000, -0.0003891100000000 ] - [ 0.0004002700000000, -0.0001977700000000, 0.0000159200000000 ] - [ 0.0004018400000000, -0.0001602900000000, -0.0000056700000000 ] - [ 0.0000000000000000, 0.0006380300000000, -0.0201048500000000 ] - [ 0.0000000000000000, -0.0002785800000000, -0.0001535100000000 ] - [ 0.0000187400000000, 0.0037888000000000, -0.0010031400000000 ] - [ -0.0008968500000000, 0.0003196700000000, -0.0000984700000000 ] - [ -0.0000002100000000, 0.0003022400000000, 0.0000038900000000 ] - [ 0.0000002100000000, 0.0003022400000000, 0.0000038900000000 ] - [ -0.0004133200000000, -0.0001479300000000, -0.0000042100000000 ] - [ -0.0004109600000000, -0.0001136000000000, 0.0000131500000000 ] - [ 0.0004109600000000, -0.0001136000000000, 0.0000131500000000 ] - [ 0.0004133200000000, -0.0001479300000000, -0.0000042100000000 ] - [ 0.0008968500000000, 0.0003196700000000, -0.0000984700000000 ] - [ -0.0000187400000000, 0.0037888000000000, -0.0010031400000000 ] - [ -0.0004018400000000, -0.0001602900000000, -0.0000056700000000 ] - [ -0.0004002700000000, -0.0001977700000000, 0.0000159200000000 ] - [ -0.0000925700000000, -0.0000101500000000, -0.0000991400000000 ] - [ 0.0008527400000000, -0.0034130500000000, -0.0009457300000000 ] - [ -0.0000009800000000, -0.0003474900000000, 0.0001240600000000 ] - [ 0.0000009800000000, -0.0003474900000000, 0.0001240600000000 ] - [ -0.0000034100000000, -0.0002468000000000, 0.0011756700000000 ] - [ 0.0000034100000000, -0.0002468000000000, 0.0011756700000000 ] - [ 0.0000000000000000, -0.0000211000000000, 0.0000017000000000 ] - [ 0.0000000000000000, -0.0000070600000000, 0.0000000400000000 ] - [ -0.0008527400000000, -0.0034130500000000, -0.0009457300000000 ] - [ 0.0000925700000000, -0.0000101500000000, -0.0000991400000000 ] - [ 0.0000000000000000, 0.0004514600000000, -0.0044548100000000 ] - [ 0.0000000000000000, 0.0003491800000000, -0.0000769300000000 ] - [ 0.0000000000000000, 0.0000052200000000, -0.0000001700000000 ] - [ 0.0000000000000000, -0.0000046900000000, -0.0000003000000000 ] - [ 0.0000000000000000, 0.0002445300000000, 0.0000055000000000 ] - [ 0.0000000000000000, 0.0002490000000000, -0.0000076700000000 ] - [ 0.0000415300000000, 0.0000759400000000, 0.0000734100000000 ] - [ 0.0006810100000000, 0.0007911800000000, 0.0008571000000000 ] - [ -0.0000001900000000, -0.0002992700000000, -0.0000030400000000 ] - [ 0.0000001900000000, -0.0002992700000000, -0.0000030400000000 ] - [ -0.0004101100000000, 0.0001462000000000, 0.0000001500000000 ] - [ -0.0004144300000000, 0.0001355200000000, -0.0000155900000000 ] - [ 0.0000000000000000, 0.0002810600000000, 0.0026621000000000 ] - [ 0.0000000000000000, 0.0003095500000000, 0.0001483500000000 ] - [ -0.0001293800000000, -0.0011140100000000, 0.0008644600000000 ] - [ -0.0007693000000000, -0.0003860200000000, 0.0000655300000000 ] - [ 0.0007693000000000, -0.0003860200000000, 0.0000655300000000 ] - [ 0.0001293800000000, -0.0011140100000000, 0.0008644600000000 ] - [ 0.0004144300000000, 0.0001355200000000, -0.0000155900000000 ] - [ 0.0004101100000000, 0.0001462000000000, 0.0000001500000000 ] - [ -0.0006810100000000, 0.0007911800000000, 0.0008571000000000 ] - [ -0.0000415300000000, 0.0000759400000000, 0.0000734100000000 ] - [ 0.0004014700000000, 0.0001647000000000, -0.0000127000000000 ] - [ 0.0004036100000000, 0.0001559200000000, 0.0000018100000000 ] - [ 0.0000000000000000, -0.0003546400000000, 0.0001406200000000 ] - [ 0.0000000000000000, -0.0003689400000000, 0.0000664300000000 ] - [ 0.0000000000000000, -0.0002543300000000, 0.0000192600000000 ] - [ 0.0000000000000000, -0.0002537400000000, 0.0000057800000000 ] - [ -0.0013858800000000, 0.0000801000000000, 0.0005257200000000 ] - [ 0.0013858800000000, 0.0000801000000000, 0.0005257200000000 ] - [ -0.0004036100000000, 0.0001559200000000, 0.0000018100000000 ] - [ -0.0004014700000000, 0.0001647000000000, -0.0000127000000000 ] - [ 0.0000008100000000, 0.0003459900000000, -0.0000485400000000 ] - [ -0.0000008100000000, 0.0003459900000000, -0.0000485400000000 ] - [ 0.0013966300000000, -0.0000500600000000, 0.0005311300000000 ] - [ -0.0013966300000000, -0.0000500600000000, 0.0005311300000000 ] - [ 0.0000020800000000, 0.0002514200000000, -0.0011405700000000 ] - [ -0.0000020800000000, 0.0002514200000000, -0.0011405700000000 ]- atom: 51 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0020569200000000, -0.0018369900000000, 0.0000000000000000 ] - [ -0.0018321900000000, 0.0016944200000000, 0.0000000000000000 ] - [ 0.0032439000000000, 0.0000027100000000, 0.0000000000000000 ] - [ -0.0016099500000000, 0.0000115200000000, 0.0000000000000000 ] - [ 0.0002382400000000, -0.0000106400000000, 0.0000000000000000 ] - [ -0.0002521200000000, -0.0000201600000000, 0.0000000000000000 ] - [ -0.0000009800000000, -0.0000161700000000, 0.0000000000000000 ] - [ 0.0000065100000000, 0.0000787400000000, 0.0000000000000000 ] - [ 0.0320525300000000, -0.0006104900000000, 0.0000000000000000 ] - [ -0.0035629700000000, 0.0003084900000000, 0.0000000000000000 ] - [ -0.0007966800000000, -0.0015096300000000, 0.0000000000000000 ] - [ -0.0007944300000000, 0.0008430300000000, 0.0000000000000000 ] - [ 0.0000019000000000, -0.0002465000000000, 0.0000000000000000 ] - [ 0.0000051900000000, 0.0009309600000000, 0.0000000000000000 ] - [ 0.0006882500000000, -0.0003151400000000, 0.0000000000000000 ] - [ -0.0007187100000000, -0.0003282200000000, 0.0000000000000000 ] - [ -0.0033303400000000, 0.0012983900000000, -0.0008165600000000 ] - [ -0.0032828100000000, -0.0011859700000000, 0.0000361100000000 ] - [ 0.0037998100000000, -0.0000478700000000, 0.0003762500000000 ] - [ -0.0024708200000000, -0.0000492900000000, 0.0003914500000000 ] - [ -0.0033303400000000, 0.0012983900000000, 0.0008165600000000 ] - [ -0.0032828100000000, -0.0011859700000000, -0.0000361100000000 ] - [ 0.0037998100000000, -0.0000478700000000, -0.0003762500000000 ] - [ -0.0024708200000000, -0.0000492900000000, -0.0003914500000000 ] - [ 0.0003382000000000, 0.0000674600000000, -0.0003852400000000 ] - [ -0.0003400600000000, 0.0000694800000000, -0.0003855000000000 ] - [ 0.0000743100000000, 0.0010407700000000, 0.0004437300000000 ] - [ 0.0000823900000000, -0.0011439700000000, 0.0003187300000000 ] - [ 0.0003382000000000, 0.0000674600000000, 0.0003852400000000 ] - [ -0.0003400600000000, 0.0000694800000000, 0.0003855000000000 ] - [ 0.0000743100000000, 0.0010407700000000, -0.0004437300000000 ] - [ 0.0000823900000000, -0.0011439700000000, -0.0003187300000000 ] - [ 0.0038139400000000, -0.0087918200000000, -0.0052329500000000 ] - [ 0.0022498000000000, 0.0002714700000000, -0.0004147900000000 ] - [ 0.0000464500000000, 0.0004214100000000, 0.0000000000000000 ] - [ 0.0000463800000000, -0.0010099500000000, 0.0000000000000000 ] - [ -0.0015080500000000, 0.0017452500000000, 0.0013752300000000 ] - [ 0.0010852700000000, -0.0004229500000000, -0.0004524300000000 ] - [ -0.0047690700000000, 0.0003666200000000, 0.0000000000000000 ] - [ 0.0002242800000000, 0.0003280900000000, 0.0000000000000000 ] - [ 0.0029383500000000, 0.0086177200000000, -0.0052652700000000 ] - [ 0.0014660700000000, -0.0005667800000000, -0.0004309800000000 ] - [ 0.0038139400000000, -0.0087918200000000, 0.0052329500000000 ] - [ 0.0022498000000000, 0.0002714700000000, 0.0004147900000000 ] - [ -0.0007074400000000, -0.0014459900000000, -0.0013885700000000 ] - [ 0.0018874600000000, 0.0007293100000000, 0.0004402800000000 ] - [ 0.0029383500000000, 0.0086177200000000, 0.0052652700000000 ] - [ 0.0014660700000000, -0.0005667800000000, 0.0004309800000000 ] - [ -0.0007074400000000, -0.0014459900000000, 0.0013885700000000 ] - [ 0.0018874600000000, 0.0007293100000000, -0.0004402800000000 ] - [ -0.0357891400000000, 0.0002832800000000, 0.0000000000000000 ] - [ 0.0022365000000000, -0.0003418000000000, 0.0000000000000000 ] - [ -0.0042826300000000, -0.0002043200000000, 0.0000000000000000 ] - [ 0.0014661000000000, -0.0002522700000000, 0.0000000000000000 ] - [ 0.0005612800000000, -0.0017529400000000, 0.0002128500000000 ] - [ 0.0005539000000000, 0.0017518600000000, -0.0002174500000000 ] - [ -0.0015080500000000, 0.0017452500000000, -0.0013752300000000 ] - [ 0.0010852700000000, -0.0004229500000000, 0.0004524300000000 ] - [ 0.0001581000000000, 0.0006391500000000, 0.0000000000000000 ] - [ 0.0001541300000000, 0.0001180800000000, 0.0000000000000000 ] - [ 0.0005612800000000, -0.0017529400000000, -0.0002128500000000 ] - [ 0.0005539000000000, 0.0017518600000000, 0.0002174500000000 ] - [ 0.0008954900000000, 0.0001948800000000, 0.0000000000000000 ] - [ 0.0008864800000000, 0.0002967700000000, 0.0000000000000000 ] - [ 0.0002200700000000, -0.0001616000000000, 0.0000613600000000 ] - [ 0.0006002000000000, -0.0001582300000000, -0.0000670200000000 ] - [ -0.0003636100000000, -0.0002998200000000, 0.0000000000000000 ] - [ 0.0002379500000000, -0.0002802800000000, 0.0000000000000000 ] - [ -0.0006639300000000, 0.0003520700000000, -0.0001194800000000 ] - [ -0.0001209200000000, -0.0000963300000000, 0.0001420700000000 ] - [ -0.0000043300000000, 0.0009196400000000, 0.0000000000000000 ] - [ -0.0000053000000000, -0.0003724500000000, 0.0000000000000000 ] - [ -0.0006031500000000, -0.0001626200000000, 0.0000669900000000 ] - [ -0.0002222300000000, -0.0001658700000000, -0.0000618100000000 ] - [ 0.0002200700000000, -0.0001616000000000, -0.0000613600000000 ] - [ 0.0006002000000000, -0.0001582300000000, 0.0000670200000000 ] - [ 0.0001435000000000, -0.0000448300000000, 0.0001291100000000 ] - [ 0.0006920800000000, 0.0004022700000000, -0.0001460200000000 ] - [ -0.0006031500000000, -0.0001626200000000, -0.0000669900000000 ] - [ -0.0002222300000000, -0.0001658700000000, 0.0000618100000000 ] - [ 0.0001435000000000, -0.0000448300000000, -0.0001291100000000 ] - [ 0.0006920800000000, 0.0004022700000000, 0.0001460200000000 ] - [ -0.0000006900000000, -0.0003122900000000, 0.0000000000000000 ] - [ -0.0000009000000000, -0.0004255300000000, 0.0000000000000000 ] - [ -0.0000333100000000, -0.0005138900000000, 0.0000000000000000 ] - [ -0.0000379400000000, 0.0000133900000000, 0.0000000000000000 ] - [ -0.0004804800000000, -0.0000040100000000, -0.0000018100000000 ] - [ 0.0003802700000000, -0.0000075000000000, 0.0000016300000000 ] - [ -0.0006639300000000, 0.0003520700000000, 0.0001194800000000 ] - [ -0.0001209200000000, -0.0000963300000000, -0.0001420700000000 ] - [ -0.0000817900000000, 0.0003572400000000, 0.0000000000000000 ] - [ 0.0000942100000000, 0.0003340400000000, 0.0000000000000000 ] - [ -0.0004804800000000, -0.0000040100000000, 0.0000018100000000 ] - [ 0.0003802700000000, -0.0000075000000000, -0.0000016300000000 ] - [ -0.0001533800000000, 0.0002439900000000, 0.0000000000000000 ] - [ 0.0001511200000000, 0.0002450200000000, 0.0000000000000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0108244800000000, 0.0043723100000000, 0.0000000000000000 ] - [ 0.0108244800000000, 0.0043723100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0101612000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0041424400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0041958300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0021833100000000, 0.0000000000000000 ] - [ 0.0000781100000000, -0.0026312000000000, 0.0000000000000000 ] - [ -0.0000781100000000, -0.0026312000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.3734131700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0064445500000000, 0.0000000000000000 ] - [ -0.0054046500000000, 0.0021645000000000, 0.0000000000000000 ] - [ 0.0054046500000000, 0.0021645000000000, 0.0000000000000000 ] - [ -0.0007077400000000, -0.0051409900000000, 0.0000000000000000 ] - [ 0.0007077400000000, -0.0051409900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0064770600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0030740200000000, 0.0000000000000000 ] - [ 0.0090759100000000, -0.0017221000000000, 0.0017681900000000 ] - [ -0.0090759100000000, -0.0017221000000000, 0.0017681900000000 ] - [ 0.0000000000000000, -0.0092468100000000, -0.0112191900000000 ] - [ 0.0000000000000000, -0.0015398800000000, 0.0004945400000000 ] - [ 0.0090759100000000, -0.0017221000000000, -0.0017681900000000 ] - [ -0.0090759100000000, -0.0017221000000000, -0.0017681900000000 ] - [ 0.0000000000000000, -0.0092468100000000, 0.0112191900000000 ] - [ 0.0000000000000000, -0.0015398800000000, -0.0004945400000000 ] - [ 0.0000000000000000, -0.0053502700000000, -0.0005508700000000 ] - [ 0.0000000000000000, -0.0023319500000000, -0.0004783700000000 ] - [ 0.0016281400000000, -0.0033915100000000, 0.0009113500000000 ] - [ -0.0016281400000000, -0.0033915100000000, 0.0009113500000000 ] - [ 0.0000000000000000, -0.0053502700000000, 0.0005508700000000 ] - [ 0.0000000000000000, -0.0023319500000000, 0.0004783700000000 ] - [ 0.0016281400000000, -0.0033915100000000, -0.0009113500000000 ] - [ -0.0016281400000000, -0.0033915100000000, -0.0009113500000000 ] - [ -0.0155210400000000, -0.0060692000000000, 0.0149741100000000 ] - [ 0.0037278000000000, -0.0018862900000000, -0.0009693700000000 ] - [ 0.0003840600000000, 0.0014084800000000, 0.0000000000000000 ] - [ -0.0003840600000000, 0.0014084800000000, 0.0000000000000000 ] - [ 0.0035191100000000, 0.0023035100000000, 0.0058915000000000 ] - [ -0.0015598600000000, 0.0000423300000000, 0.0000575800000000 ] - [ 0.0000000000000000, -0.0115206000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003905600000000, 0.0000000000000000 ] - [ 0.0155210400000000, -0.0060692000000000, -0.0149741100000000 ] - [ -0.0037278000000000, -0.0018862900000000, 0.0009693700000000 ] - [ -0.0155210400000000, -0.0060692000000000, -0.0149741100000000 ] - [ 0.0037278000000000, -0.0018862900000000, 0.0009693700000000 ] - [ -0.0035191100000000, 0.0023035100000000, 0.0058915000000000 ] - [ 0.0015598600000000, 0.0000423300000000, 0.0000575800000000 ] - [ 0.0155210400000000, -0.0060692000000000, 0.0149741100000000 ] - [ -0.0037278000000000, -0.0018862900000000, -0.0009693700000000 ] - [ -0.0035191100000000, 0.0023035100000000, -0.0058915000000000 ] - [ 0.0015598600000000, 0.0000423300000000, -0.0000575800000000 ] - [ 0.0000000000000000, -0.3632032000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0066562400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0247453400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000441500000000, 0.0000000000000000 ] - [ -0.0015464800000000, 0.0020064300000000, 0.0002884600000000 ] - [ 0.0015464800000000, 0.0020064300000000, 0.0002884600000000 ] - [ 0.0035191100000000, 0.0023035100000000, -0.0058915000000000 ] - [ -0.0015598600000000, 0.0000423300000000, -0.0000575800000000 ] - [ 0.0002632700000000, -0.0052555700000000, 0.0000000000000000 ] - [ -0.0002632700000000, -0.0052555700000000, 0.0000000000000000 ] - [ -0.0015464800000000, 0.0020064300000000, -0.0002884600000000 ] - [ 0.0015464800000000, 0.0020064300000000, -0.0002884600000000 ] - [ -0.0024438600000000, -0.0001743800000000, 0.0000000000000000 ] - [ 0.0024438600000000, -0.0001743800000000, 0.0000000000000000 ] - [ -0.0000757500000000, 0.0014839900000000, 0.0000982800000000 ] - [ 0.0004401500000000, 0.0008101100000000, -0.0001886200000000 ] - [ 0.0000000000000000, 0.0025042900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004521200000000, 0.0000000000000000 ] - [ 0.0000137400000000, 0.0015292300000000, -0.0002096900000000 ] - [ -0.0011550600000000, 0.0012451200000000, -0.0001939700000000 ] - [ 0.0004877300000000, 0.0032801900000000, 0.0000000000000000 ] - [ -0.0004877300000000, 0.0032801900000000, 0.0000000000000000 ] - [ 0.0000757500000000, 0.0014839900000000, -0.0000982800000000 ] - [ -0.0004401500000000, 0.0008101100000000, 0.0001886200000000 ] - [ -0.0000757500000000, 0.0014839900000000, -0.0000982800000000 ] - [ 0.0004401500000000, 0.0008101100000000, 0.0001886200000000 ] - [ -0.0000137400000000, 0.0015292300000000, -0.0002096900000000 ] - [ 0.0011550600000000, 0.0012451200000000, -0.0001939700000000 ] - [ 0.0000757500000000, 0.0014839900000000, 0.0000982800000000 ] - [ -0.0004401500000000, 0.0008101100000000, -0.0001886200000000 ] - [ -0.0000137400000000, 0.0015292300000000, 0.0002096900000000 ] - [ 0.0011550600000000, 0.0012451200000000, 0.0001939700000000 ] - [ -0.0000506600000000, 0.0024570700000000, 0.0000000000000000 ] - [ 0.0000506600000000, 0.0024570700000000, 0.0000000000000000 ] - [ -0.0008928200000000, 0.0012007300000000, 0.0000000000000000 ] - [ 0.0008928200000000, 0.0012007300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0053931900000000, -0.0019592300000000 ] - [ 0.0000000000000000, 0.0018607000000000, -0.0001035200000000 ] - [ 0.0000137400000000, 0.0015292300000000, 0.0002096900000000 ] - [ -0.0011550600000000, 0.0012451200000000, 0.0001939700000000 ] - [ 0.0000000000000000, 0.0034671600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024809600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0053931900000000, 0.0019592300000000 ] - [ 0.0000000000000000, 0.0018607000000000, 0.0001035200000000 ] - [ 0.0000000000000000, 0.0022586800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012480100000000, 0.0000000000000000 ]- atom: 51 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0106712600000000, -0.0045027100000000, 0.0000000000000000 ] - [ -0.0106712600000000, -0.0045027100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100940500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0040794300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0041002900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021201000000000, 0.0000000000000000 ] - [ -0.0000798600000000, 0.0026772100000000, 0.0000000000000000 ] - [ 0.0000798600000000, 0.0026772100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.3535454200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0057660800000000, 0.0000000000000000 ] - [ 0.0053890200000000, -0.0028386900000000, 0.0000000000000000 ] - [ -0.0053890200000000, -0.0028386900000000, 0.0000000000000000 ] - [ 0.0007101300000000, 0.0057637200000000, 0.0000000000000000 ] - [ -0.0007101300000000, 0.0057637200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0057932000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024278600000000, 0.0000000000000000 ] - [ -0.0090791300000000, 0.0018583100000000, -0.0025452900000000 ] - [ 0.0090791300000000, 0.0018583100000000, -0.0025452900000000 ] - [ 0.0000000000000000, 0.0091140700000000, 0.0119884400000000 ] - [ 0.0000000000000000, 0.0014198900000000, 0.0002748100000000 ] - [ -0.0090791300000000, 0.0018583100000000, 0.0025452900000000 ] - [ 0.0090791300000000, 0.0018583100000000, 0.0025452900000000 ] - [ 0.0000000000000000, 0.0091140700000000, -0.0119884400000000 ] - [ 0.0000000000000000, 0.0014198900000000, -0.0002748100000000 ] - [ 0.0000000000000000, 0.0054484600000000, -0.0002243100000000 ] - [ 0.0000000000000000, 0.0024349300000000, -0.0002944500000000 ] - [ -0.0015868100000000, 0.0032773200000000, -0.0001241500000000 ] - [ 0.0015868100000000, 0.0032773200000000, -0.0001241500000000 ] - [ 0.0000000000000000, 0.0054484600000000, 0.0002243100000000 ] - [ 0.0000000000000000, 0.0024349300000000, 0.0002944500000000 ] - [ -0.0015868100000000, 0.0032773200000000, 0.0001241500000000 ] - [ 0.0015868100000000, 0.0032773200000000, 0.0001241500000000 ] - [ 0.0162682400000000, 0.0055406600000000, -0.0148975400000000 ] - [ -0.0029049200000000, 0.0015646800000000, 0.0009608100000000 ] - [ -0.0003845900000000, -0.0019852700000000, 0.0000000000000000 ] - [ 0.0003845900000000, -0.0019852700000000, 0.0000000000000000 ] - [ -0.0043472400000000, -0.0019894000000000, -0.0059050700000000 ] - [ 0.0007418700000000, 0.0002698300000000, -0.0000576300000000 ] - [ 0.0000000000000000, 0.0116941000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009949900000000, 0.0000000000000000 ] - [ -0.0162682400000000, 0.0055406600000000, 0.0148975400000000 ] - [ 0.0029049200000000, 0.0015646800000000, -0.0009608100000000 ] - [ 0.0162682400000000, 0.0055406600000000, 0.0148975400000000 ] - [ -0.0029049200000000, 0.0015646800000000, -0.0009608100000000 ] - [ 0.0043472400000000, -0.0019894000000000, -0.0059050700000000 ] - [ -0.0007418700000000, 0.0002698300000000, -0.0000576300000000 ] - [ -0.0162682400000000, 0.0055406600000000, -0.0148975400000000 ] - [ 0.0029049200000000, 0.0015646800000000, 0.0009608100000000 ] - [ 0.0043472400000000, -0.0019894000000000, 0.0059050700000000 ] - [ -0.0007418700000000, 0.0002698300000000, 0.0000576300000000 ] - [ 0.0000000000000000, 0.3452945500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0059224400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0257515700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005451700000000, 0.0000000000000000 ] - [ 0.0015375600000000, -0.0020353400000000, -0.0002794600000000 ] - [ -0.0015375600000000, -0.0020353400000000, -0.0002794600000000 ] - [ -0.0043472400000000, -0.0019894000000000, 0.0059050700000000 ] - [ 0.0007418700000000, 0.0002698300000000, 0.0000576300000000 ] - [ -0.0002600500000000, 0.0059515000000000, 0.0000000000000000 ] - [ 0.0002600500000000, 0.0059515000000000, 0.0000000000000000 ] - [ 0.0015375600000000, -0.0020353400000000, 0.0002794600000000 ] - [ -0.0015375600000000, -0.0020353400000000, 0.0002794600000000 ] - [ 0.0024404100000000, 0.0006745300000000, 0.0000000000000000 ] - [ -0.0024404100000000, 0.0006745300000000, 0.0000000000000000 ] - [ 0.0009066900000000, -0.0017884000000000, -0.0001132700000000 ] - [ 0.0003824100000000, -0.0011160700000000, 0.0001776700000000 ] - [ 0.0000000000000000, -0.0030753800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010319200000000, 0.0000000000000000 ] - [ -0.0008162000000000, -0.0012115900000000, 0.0001975800000000 ] - [ 0.0003188900000000, -0.0009367600000000, 0.0001764900000000 ] - [ -0.0004882700000000, -0.0027008200000000, 0.0000000000000000 ] - [ 0.0004882700000000, -0.0027008200000000, 0.0000000000000000 ] - [ -0.0009066900000000, -0.0017884000000000, 0.0001132700000000 ] - [ -0.0003824100000000, -0.0011160700000000, -0.0001776700000000 ] - [ 0.0009066900000000, -0.0017884000000000, 0.0001132700000000 ] - [ 0.0003824100000000, -0.0011160700000000, -0.0001776700000000 ] - [ 0.0008162000000000, -0.0012115900000000, 0.0001975800000000 ] - [ -0.0003188900000000, -0.0009367600000000, 0.0001764900000000 ] - [ -0.0009066900000000, -0.0017884000000000, -0.0001132700000000 ] - [ -0.0003824100000000, -0.0011160700000000, 0.0001776700000000 ] - [ 0.0008162000000000, -0.0012115900000000, -0.0001975800000000 ] - [ -0.0003188900000000, -0.0009367600000000, -0.0001764900000000 ] - [ 0.0000461600000000, -0.0031206500000000, 0.0000000000000000 ] - [ -0.0000461600000000, -0.0031206500000000, 0.0000000000000000 ] - [ 0.0008690000000000, -0.0016955500000000, 0.0000000000000000 ] - [ -0.0008690000000000, -0.0016955500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0053742100000000, 0.0019614400000000 ] - [ 0.0000000000000000, -0.0018490800000000, 0.0001016100000000 ] - [ -0.0008162000000000, -0.0012115900000000, -0.0001975800000000 ] - [ 0.0003188900000000, -0.0009367600000000, -0.0001764900000000 ] - [ 0.0000000000000000, -0.0027540900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0017844100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0053742100000000, -0.0019614400000000 ] - [ 0.0000000000000000, -0.0018490800000000, -0.0001016100000000 ] - [ 0.0000000000000000, -0.0017491900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007385000000000, 0.0000000000000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000141500000000, -0.0000337700000000, 0.0025165800000000 ] - [ -0.0000141500000000, -0.0000337700000000, 0.0025165800000000 ] - [ 0.0000000000000000, 0.0000027300000000, -0.0086231600000000 ] - [ 0.0000000000000000, 0.0000184800000000, -0.0002689400000000 ] - [ 0.0000000000000000, -0.0000178700000000, 0.0000491600000000 ] - [ 0.0000000000000000, -0.0000223400000000, 0.0000682500000000 ] - [ -0.0000026700000000, 0.0000300200000000, -0.0000410700000000 ] - [ 0.0000026700000000, 0.0000300200000000, -0.0000410700000000 ] - [ 0.0000000000000000, -0.0006548500000000, 0.0288995800000000 ] - [ 0.0000000000000000, 0.0003280300000000, 0.0011589700000000 ] - [ 0.0000149300000000, -0.0003320200000000, -0.0021136700000000 ] - [ -0.0000149300000000, -0.0003320200000000, -0.0021136700000000 ] - [ 0.0000003200000000, 0.0003446900000000, 0.0000771300000000 ] - [ -0.0000003200000000, 0.0003446900000000, 0.0000771300000000 ] - [ 0.0000000000000000, -0.0003256900000000, -0.0002368500000000 ] - [ 0.0000000000000000, -0.0003364100000000, -0.0003236500000000 ] - [ -0.0029330900000000, 0.0003759300000000, -0.0023097300000000 ] - [ 0.0029330900000000, 0.0003759300000000, -0.0023097300000000 ] - [ 0.0000000000000000, -0.0034675800000000, 0.0012539900000000 ] - [ 0.0000000000000000, -0.0001131300000000, 0.0004566400000000 ] - [ 0.0029032800000000, -0.0002625000000000, -0.0015448500000000 ] - [ -0.0029032800000000, -0.0002625000000000, -0.0015448500000000 ] - [ 0.0000000000000000, 0.0034117000000000, 0.0005004300000000 ] - [ 0.0000000000000000, 0.0000085300000000, -0.0003086300000000 ] - [ 0.0000000000000000, -0.0001854800000000, -0.0004929000000000 ] - [ 0.0000000000000000, 0.0000382800000000, -0.0003961100000000 ] - [ 0.0000855800000000, 0.0006704300000000, 0.0006684600000000 ] - [ -0.0000855800000000, 0.0006704300000000, 0.0006684600000000 ] - [ 0.0000000000000000, 0.0003067200000000, 0.0002728800000000 ] - [ 0.0000000000000000, 0.0000774500000000, 0.0003683100000000 ] - [ -0.0000936200000000, -0.0007656400000000, -0.0000875800000000 ] - [ 0.0000936200000000, -0.0007656400000000, -0.0000875800000000 ] - [ -0.0061362400000000, 0.0079278500000000, 0.0037398600000000 ] - [ 0.0012370700000000, -0.0002512200000000, -0.0001022700000000 ] - [ -0.0000010200000000, -0.0002874400000000, 0.0001240500000000 ] - [ 0.0000010200000000, -0.0002874400000000, 0.0001240500000000 ] - [ 0.0012451200000000, 0.0021377400000000, 0.0018922300000000 ] - [ -0.0004476100000000, 0.0001287200000000, -0.0000823200000000 ] - [ 0.0000000000000000, 0.0003916700000000, -0.0044548800000000 ] - [ 0.0000000000000000, 0.0002815100000000, -0.0000771200000000 ] - [ -0.0068676000000000, -0.0081068800000000, 0.0037374000000000 ] - [ 0.0004480100000000, -0.0000479000000000, -0.0001115300000000 ] - [ 0.0068676000000000, -0.0081068800000000, 0.0037374000000000 ] - [ -0.0004480100000000, -0.0000479000000000, -0.0001115300000000 ] - [ -0.0012451200000000, 0.0021377400000000, 0.0018922300000000 ] - [ 0.0004476100000000, 0.0001287200000000, -0.0000823200000000 ] - [ 0.0061362400000000, 0.0079278500000000, 0.0037398600000000 ] - [ -0.0012370700000000, -0.0002512200000000, -0.0001022700000000 ] - [ 0.0020801400000000, -0.0018629200000000, 0.0019167900000000 ] - [ 0.0003526300000000, 0.0001803800000000, -0.0000869300000000 ] - [ 0.0000000000000000, 0.0002457400000000, -0.0340977900000000 ] - [ 0.0000000000000000, -0.0003549900000000, -0.0001042400000000 ] - [ 0.0000000000000000, -0.0002141800000000, -0.0043975400000000 ] - [ 0.0000000000000000, -0.0002534800000000, -0.0000938500000000 ] - [ -0.0006155400000000, 0.0015084600000000, 0.0001095500000000 ] - [ 0.0006155400000000, 0.0015084600000000, 0.0001095500000000 ] - [ -0.0020801400000000, -0.0018629200000000, 0.0019167900000000 ] - [ -0.0003526300000000, 0.0001803800000000, -0.0000869300000000 ] - [ -0.0000026000000000, 0.0003641700000000, 0.0004325600000000 ] - [ 0.0000026000000000, 0.0003641700000000, 0.0004325600000000 ] - [ 0.0006172600000000, -0.0015025800000000, 0.0001112500000000 ] - [ -0.0006172600000000, -0.0015025800000000, 0.0001112500000000 ] - [ 0.0000035700000000, 0.0002521500000000, 0.0018794600000000 ] - [ -0.0000035700000000, 0.0002521500000000, 0.0018794600000000 ] - [ 0.0004463300000000, -0.0002139900000000, -0.0000159800000000 ] - [ 0.0004040300000000, -0.0001596200000000, -0.0000005200000000 ] - [ 0.0000000000000000, -0.0003017600000000, 0.0001405400000000 ] - [ 0.0000000000000000, -0.0003108600000000, 0.0000663000000000 ] - [ -0.0002980100000000, 0.0000406200000000, 0.0000298200000000 ] - [ -0.0002667600000000, -0.0000334000000000, 0.0000572100000000 ] - [ -0.0000004300000000, 0.0002884300000000, -0.0000487200000000 ] - [ 0.0000004300000000, 0.0002884300000000, -0.0000487200000000 ] - [ -0.0003616500000000, -0.0001010100000000, -0.0000186600000000 ] - [ -0.0003996000000000, -0.0001542900000000, -0.0000059200000000 ] - [ 0.0003616500000000, -0.0001010100000000, -0.0000186600000000 ] - [ 0.0003996000000000, -0.0001542900000000, -0.0000059200000000 ] - [ 0.0002980100000000, 0.0000406200000000, 0.0000298200000000 ] - [ 0.0002667600000000, -0.0000334000000000, 0.0000572100000000 ] - [ -0.0004463300000000, -0.0002139900000000, -0.0000159800000000 ] - [ -0.0004040300000000, -0.0001596200000000, -0.0000005200000000 ] - [ 0.0004982400000000, 0.0002624700000000, 0.0000171100000000 ] - [ 0.0005174600000000, 0.0003380200000000, 0.0000383300000000 ] - [ -0.0000004000000000, -0.0003712600000000, -0.0000133400000000 ] - [ 0.0000004000000000, -0.0003712600000000, -0.0000133400000000 ] - [ 0.0000015800000000, -0.0002526500000000, -0.0002987200000000 ] - [ -0.0000015800000000, -0.0002526500000000, -0.0002987200000000 ] - [ 0.0000000000000000, -0.0004177700000000, -0.0002348200000000 ] - [ 0.0000000000000000, -0.0000307100000000, -0.0000017300000000 ] - [ -0.0004982400000000, 0.0002624700000000, 0.0000171100000000 ] - [ -0.0005174600000000, 0.0003380200000000, 0.0000383300000000 ] - [ 0.0000000000000000, 0.0003671900000000, 0.0000287500000000 ] - [ 0.0000000000000000, 0.0003756400000000, 0.0000418500000000 ] - [ 0.0000000000000000, 0.0004077200000000, -0.0002314700000000 ] - [ 0.0000000000000000, 0.0000254600000000, -0.0000012500000000 ] - [ 0.0000000000000000, 0.0002487300000000, 0.0000925800000000 ] - [ 0.0000000000000000, 0.0002495400000000, 0.0000147300000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0056559100000000, 0.0052135000000000, 0.0000000000000000 ] - [ -0.0056558500000000, -0.0052777100000000, 0.0000000000000000 ] - [ 0.0035129000000000, 0.0000286200000000, 0.0000000000000000 ] - [ -0.0020887500000000, 0.0000266200000000, 0.0000000000000000 ] - [ 0.0005762400000000, -0.0000273200000000, 0.0000000000000000 ] - [ -0.0005733500000000, -0.0000274800000000, 0.0000000000000000 ] - [ -0.0000152500000000, -0.0004242000000000, 0.0000000000000000 ] - [ -0.0000038500000000, 0.0004732500000000, 0.0000000000000000 ] - [ 0.0018624300000000, 0.0003213700000000, 0.0000000000000000 ] - [ -0.0016955600000000, 0.0003091800000000, 0.0000000000000000 ] - [ -0.0077267500000000, -0.0019929200000000, 0.0000000000000000 ] - [ -0.0077019800000000, 0.0013614300000000, 0.0000000000000000 ] - [ -0.0001620900000000, -0.0045670500000000, 0.0000000000000000 ] - [ -0.0001435900000000, 0.0052096200000000, 0.0000000000000000 ] - [ 0.0004217500000000, -0.0003205000000000, 0.0000000000000000 ] - [ -0.0004199500000000, -0.0003091900000000, 0.0000000000000000 ] - [ -0.0000435900000000, 0.0006419700000000, -0.0001879200000000 ] - [ -0.0000412400000000, -0.0005382400000000, -0.0005786600000000 ] - [ 0.0272582200000000, 0.0000174800000000, 0.0009684000000000 ] - [ -0.0048116500000000, -0.0000512000000000, 0.0003874800000000 ] - [ -0.0000435900000000, 0.0006419700000000, 0.0001879200000000 ] - [ -0.0000412400000000, -0.0005382400000000, 0.0005786600000000 ] - [ 0.0272582200000000, 0.0000174800000000, -0.0009684000000000 ] - [ -0.0048116500000000, -0.0000512000000000, -0.0003874800000000 ] - [ 0.0012409200000000, 0.0000191200000000, -0.0003800300000000 ] - [ -0.0015981900000000, 0.0000543700000000, -0.0003849500000000 ] - [ -0.0000004000000000, 0.0000953300000000, 0.0002884600000000 ] - [ 0.0000012600000000, -0.0002051800000000, 0.0004798600000000 ] - [ 0.0012409200000000, 0.0000191200000000, 0.0003800300000000 ] - [ -0.0015981900000000, 0.0000543700000000, 0.0003849500000000 ] - [ -0.0000004000000000, 0.0000953300000000, -0.0002884600000000 ] - [ 0.0000012600000000, -0.0002051800000000, -0.0004798600000000 ] - [ -0.0001543500000000, -0.0006933500000000, 0.0001683600000000 ] - [ 0.0010148300000000, 0.0003064400000000, -0.0001768400000000 ] - [ -0.0000112600000000, 0.0022281900000000, 0.0000000000000000 ] - [ -0.0000148300000000, -0.0028123400000000, 0.0000000000000000 ] - [ 0.0020030300000000, -0.0029702700000000, 0.0190834000000000 ] - [ 0.0032182000000000, -0.0001102100000000, 0.0013499800000000 ] - [ -0.0000721400000000, 0.0002683500000000, 0.0000000000000000 ] - [ 0.0000972500000000, 0.0003018800000000, 0.0000000000000000 ] - [ -0.0009843000000000, 0.0003803600000000, 0.0001805600000000 ] - [ 0.0001951400000000, -0.0006210500000000, -0.0001745200000000 ] - [ -0.0001543500000000, -0.0006933500000000, -0.0001683600000000 ] - [ 0.0010148300000000, 0.0003064400000000, 0.0001768400000000 ] - [ 0.0028134600000000, 0.0033253100000000, -0.0192019900000000 ] - [ 0.0040377400000000, 0.0004251700000000, -0.0013664400000000 ] - [ -0.0009843000000000, 0.0003803600000000, -0.0001805600000000 ] - [ 0.0001951400000000, -0.0006210500000000, 0.0001745200000000 ] - [ 0.0028134600000000, 0.0033253100000000, 0.0192019900000000 ] - [ 0.0040377400000000, 0.0004251700000000, 0.0013664400000000 ] - [ -0.0042825900000000, -0.0003753900000000, 0.0000000000000000 ] - [ 0.0014657600000000, -0.0003491100000000, 0.0000000000000000 ] - [ -0.0359726500000000, -0.0004275700000000, 0.0000000000000000 ] - [ 0.0017958600000000, -0.0002466400000000, 0.0000000000000000 ] - [ 0.0000086800000000, -0.0002873400000000, 0.0000448800000000 ] - [ 0.0000107600000000, 0.0002919000000000, -0.0000453100000000 ] - [ 0.0020030300000000, -0.0029702700000000, -0.0190834000000000 ] - [ 0.0032182000000000, -0.0001102100000000, -0.0013499800000000 ] - [ 0.0008923200000000, -0.0021025600000000, 0.0000000000000000 ] - [ 0.0008895500000000, 0.0027907300000000, 0.0000000000000000 ] - [ 0.0000086800000000, -0.0002873400000000, -0.0000448800000000 ] - [ 0.0000107600000000, 0.0002919000000000, 0.0000453100000000 ] - [ 0.0000063400000000, -0.0001265800000000, 0.0000000000000000 ] - [ 0.0000065300000000, 0.0006201000000000, 0.0000000000000000 ] - [ -0.0006213100000000, -0.0002080800000000, 0.0006190600000000 ] - [ 0.0013907900000000, -0.0000752300000000, -0.0005047400000000 ] - [ -0.0000904100000000, -0.0002852500000000, 0.0000000000000000 ] - [ 0.0000913500000000, -0.0002739600000000, 0.0000000000000000 ] - [ -0.0005664000000000, 0.0001469700000000, -0.0000971400000000 ] - [ -0.0002588600000000, 0.0001688900000000, 0.0000842700000000 ] - [ 0.0016797400000000, 0.0050740100000000, 0.0000000000000000 ] - [ 0.0016918100000000, -0.0045422100000000, 0.0000000000000000 ] - [ -0.0014362200000000, -0.0001001500000000, 0.0006217400000000 ] - [ 0.0005647700000000, -0.0002443600000000, -0.0004948700000000 ] - [ -0.0006213100000000, -0.0002080800000000, -0.0006190600000000 ] - [ 0.0013907900000000, -0.0000752300000000, 0.0005047400000000 ] - [ 0.0002579400000000, 0.0001728700000000, 0.0000858700000000 ] - [ 0.0005692000000000, 0.0001459600000000, -0.0000979200000000 ] - [ -0.0014362200000000, -0.0001001500000000, -0.0006217400000000 ] - [ 0.0005647700000000, -0.0002443600000000, 0.0004948700000000 ] - [ 0.0002579400000000, 0.0001728700000000, -0.0000858700000000 ] - [ 0.0005692000000000, 0.0001459600000000, 0.0000979200000000 ] - [ -0.0000354900000000, 0.0005478700000000, 0.0000000000000000 ] - [ -0.0000359200000000, -0.0012301800000000, 0.0000000000000000 ] - [ -0.0000017200000000, -0.0001965200000000, 0.0000000000000000 ] - [ 0.0000025900000000, -0.0002962400000000, 0.0000000000000000 ] - [ -0.0065161800000000, 0.0000351900000000, -0.0000323900000000 ] - [ 0.0010159600000000, 0.0000001600000000, 0.0000012400000000 ] - [ -0.0005664000000000, 0.0001469700000000, 0.0000971400000000 ] - [ -0.0002588600000000, 0.0001688900000000, -0.0000842700000000 ] - [ -0.0001532600000000, 0.0003491400000000, 0.0000000000000000 ] - [ 0.0001509400000000, 0.0003343400000000, 0.0000000000000000 ] - [ -0.0065161800000000, 0.0000351900000000, 0.0000323900000000 ] - [ 0.0010159600000000, 0.0000001600000000, -0.0000012400000000 ] - [ -0.0003843900000000, 0.0002591700000000, 0.0000000000000000 ] - [ 0.0006177600000000, 0.0002479000000000, 0.0000000000000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0036297300000000, 0.0004930600000000, 0.0000000000000000 ] - [ -0.0036297300000000, 0.0004930600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001602700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001723700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0020683300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011250800000000, 0.0000000000000000 ] - [ -0.0008247400000000, -0.0010494200000000, 0.0000000000000000 ] - [ 0.0008247400000000, -0.0010494200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0081909400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009978200000000, 0.0000000000000000 ] - [ 0.0008069800000000, 0.0039796500000000, 0.0000000000000000 ] - [ -0.0008069800000000, 0.0039796500000000, 0.0000000000000000 ] - [ -0.0031654400000000, -0.0021108300000000, 0.0000000000000000 ] - [ 0.0031654400000000, -0.0021108300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0036053900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0023910500000000, 0.0000000000000000 ] - [ 0.0012350800000000, -0.0015575200000000, 0.0000716100000000 ] - [ -0.0012350800000000, -0.0015575200000000, 0.0000716100000000 ] - [ 0.0000000000000000, 0.0258133800000000, 0.0216308600000000 ] - [ 0.0000000000000000, 0.0022083200000000, 0.0000989100000000 ] - [ 0.0012350800000000, -0.0015575200000000, -0.0000716100000000 ] - [ -0.0012350800000000, -0.0015575200000000, -0.0000716100000000 ] - [ 0.0000000000000000, 0.0258133800000000, -0.0216308600000000 ] - [ 0.0000000000000000, 0.0022083200000000, -0.0000989100000000 ] - [ 0.0000000000000000, -0.0100227000000000, 0.0002064000000000 ] - [ 0.0000000000000000, 0.0016389500000000, -0.0008893700000000 ] - [ 0.0000299100000000, -0.0019766500000000, 0.0004401400000000 ] - [ -0.0000299100000000, -0.0019766500000000, 0.0004401400000000 ] - [ 0.0000000000000000, -0.0100227000000000, -0.0002064000000000 ] - [ 0.0000000000000000, 0.0016389500000000, 0.0008893700000000 ] - [ 0.0000299100000000, -0.0019766500000000, -0.0004401400000000 ] - [ -0.0000299100000000, -0.0019766500000000, -0.0004401400000000 ] - [ -0.0011499100000000, 0.0003575000000000, 0.0013724600000000 ] - [ 0.0008423500000000, 0.0001196300000000, 0.0000575300000000 ] - [ 0.0006856000000000, -0.0035630000000000, 0.0000000000000000 ] - [ -0.0006856000000000, -0.0035630000000000, 0.0000000000000000 ] - [ -0.0040273500000000, -0.0047313200000000, -0.0075284500000000 ] - [ 0.0000949600000000, -0.0005120900000000, 0.0002323500000000 ] - [ 0.0000000000000000, 0.0032508100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012303700000000, 0.0000000000000000 ] - [ 0.0011499100000000, 0.0003575000000000, -0.0013724600000000 ] - [ -0.0008423500000000, 0.0001196300000000, -0.0000575300000000 ] - [ -0.0011499100000000, 0.0003575000000000, -0.0013724600000000 ] - [ 0.0008423500000000, 0.0001196300000000, -0.0000575300000000 ] - [ 0.0040273500000000, -0.0047313200000000, -0.0075284500000000 ] - [ -0.0000949600000000, -0.0005120900000000, 0.0002323500000000 ] - [ 0.0011499100000000, 0.0003575000000000, 0.0013724600000000 ] - [ -0.0008423500000000, 0.0001196300000000, 0.0000575300000000 ] - [ 0.0040273500000000, -0.0047313200000000, 0.0075284500000000 ] - [ -0.0000949600000000, -0.0005120900000000, -0.0002323500000000 ] - [ 0.0000000000000000, 0.0250980900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000740900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0711968300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010328900000000, 0.0000000000000000 ] - [ -0.0002090000000000, 0.0016274400000000, -0.0000352500000000 ] - [ 0.0002090000000000, 0.0016274400000000, -0.0000352500000000 ] - [ -0.0040273500000000, -0.0047313200000000, 0.0075284500000000 ] - [ 0.0000949600000000, -0.0005120900000000, -0.0002323500000000 ] - [ -0.0000475400000000, -0.0000602200000000, 0.0000000000000000 ] - [ 0.0000475400000000, -0.0000602200000000, 0.0000000000000000 ] - [ -0.0002090000000000, 0.0016274400000000, 0.0000352500000000 ] - [ 0.0002090000000000, 0.0016274400000000, 0.0000352500000000 ] - [ -0.0003735900000000, 0.0006210400000000, 0.0000000000000000 ] - [ 0.0003735900000000, 0.0006210400000000, 0.0000000000000000 ] - [ -0.0011994800000000, 0.0016365300000000, 0.0006682200000000 ] - [ 0.0011359500000000, -0.0002867800000000, -0.0006477600000000 ] - [ 0.0000000000000000, 0.0012960300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007768800000000, 0.0000000000000000 ] - [ -0.0005496800000000, 0.0008871000000000, -0.0000443400000000 ] - [ -0.0004640600000000, 0.0007583200000000, 0.0000098900000000 ] - [ 0.0017123000000000, 0.0011692500000000, 0.0000000000000000 ] - [ -0.0017123000000000, 0.0011692500000000, 0.0000000000000000 ] - [ 0.0011994800000000, 0.0016365300000000, -0.0006682200000000 ] - [ -0.0011359500000000, -0.0002867800000000, 0.0006477600000000 ] - [ -0.0011994800000000, 0.0016365300000000, -0.0006682200000000 ] - [ 0.0011359500000000, -0.0002867800000000, 0.0006477600000000 ] - [ 0.0005496800000000, 0.0008871000000000, -0.0000443400000000 ] - [ 0.0004640600000000, 0.0007583200000000, 0.0000098900000000 ] - [ 0.0011994800000000, 0.0016365300000000, 0.0006682200000000 ] - [ -0.0011359500000000, -0.0002867800000000, -0.0006477600000000 ] - [ 0.0005496800000000, 0.0008871000000000, 0.0000443400000000 ] - [ 0.0004640600000000, 0.0007583200000000, -0.0000098900000000 ] - [ 0.0002632400000000, 0.0010780000000000, 0.0000000000000000 ] - [ -0.0002632400000000, 0.0010780000000000, 0.0000000000000000 ] - [ -0.0000505200000000, 0.0005125100000000, 0.0000000000000000 ] - [ 0.0000505200000000, 0.0005125100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0138689700000000, -0.0197212100000000 ] - [ 0.0000000000000000, -0.0017723900000000, -0.0000141100000000 ] - [ -0.0005496800000000, 0.0008871000000000, 0.0000443400000000 ] - [ -0.0004640600000000, 0.0007583200000000, -0.0000098900000000 ] - [ 0.0000000000000000, 0.0023769900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0013653400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0138689700000000, 0.0197212100000000 ] - [ 0.0000000000000000, -0.0017723900000000, 0.0000141100000000 ] - [ 0.0000000000000000, 0.0041604900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001030700000000, 0.0000000000000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0036367600000000, -0.0005253200000000, 0.0000000000000000 ] - [ 0.0036367600000000, -0.0005253200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000810200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001086000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0020104300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010673800000000, 0.0000000000000000 ] - [ 0.0008226900000000, 0.0010994400000000, 0.0000000000000000 ] - [ -0.0008226900000000, 0.0010994400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0088327400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0016593700000000, 0.0000000000000000 ] - [ -0.0008495500000000, -0.0046557100000000, 0.0000000000000000 ] - [ 0.0008495500000000, -0.0046557100000000, 0.0000000000000000 ] - [ 0.0031728300000000, 0.0027733100000000, 0.0000000000000000 ] - [ -0.0031728300000000, 0.0027733100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0029301500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017178700000000, 0.0000000000000000 ] - [ -0.0012264000000000, 0.0016665500000000, -0.0008321100000000 ] - [ 0.0012264000000000, 0.0016665500000000, -0.0008321100000000 ] - [ 0.0000000000000000, -0.0254902800000000, -0.0198102300000000 ] - [ 0.0000000000000000, -0.0023252000000000, 0.0006761800000000 ] - [ -0.0012264000000000, 0.0016665500000000, 0.0008321100000000 ] - [ 0.0012264000000000, 0.0016665500000000, 0.0008321100000000 ] - [ 0.0000000000000000, -0.0254902800000000, 0.0198102300000000 ] - [ 0.0000000000000000, -0.0023252000000000, -0.0006761800000000 ] - [ 0.0000000000000000, 0.0101361300000000, -0.0009764600000000 ] - [ 0.0000000000000000, -0.0015422300000000, 0.0001253500000000 ] - [ -0.0000249900000000, 0.0018720000000000, 0.0003235700000000 ] - [ 0.0000249900000000, 0.0018720000000000, 0.0003235700000000 ] - [ 0.0000000000000000, 0.0101361300000000, 0.0009764600000000 ] - [ 0.0000000000000000, -0.0015422300000000, -0.0001253500000000 ] - [ -0.0000249900000000, 0.0018720000000000, -0.0003235700000000 ] - [ 0.0000249900000000, 0.0018720000000000, -0.0003235700000000 ] - [ 0.0019233000000000, -0.0006671500000000, -0.0013396100000000 ] - [ -0.0000502900000000, -0.0004256000000000, -0.0000411600000000 ] - [ -0.0006878800000000, 0.0029913200000000, 0.0000000000000000 ] - [ 0.0006878800000000, 0.0029913200000000, 0.0000000000000000 ] - [ 0.0032325800000000, 0.0050202200000000, 0.0075736700000000 ] - [ -0.0008908800000000, 0.0008206200000000, -0.0002244000000000 ] - [ 0.0000000000000000, -0.0026064500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006532700000000, 0.0000000000000000 ] - [ -0.0019233000000000, -0.0006671500000000, 0.0013396100000000 ] - [ 0.0000502900000000, -0.0004256000000000, 0.0000411600000000 ] - [ 0.0019233000000000, -0.0006671500000000, 0.0013396100000000 ] - [ -0.0000502900000000, -0.0004256000000000, 0.0000411600000000 ] - [ -0.0032325800000000, 0.0050202200000000, 0.0075736700000000 ] - [ 0.0008908800000000, 0.0008206200000000, -0.0002244000000000 ] - [ -0.0019233000000000, -0.0006671500000000, -0.0013396100000000 ] - [ 0.0000502900000000, -0.0004256000000000, -0.0000411600000000 ] - [ -0.0032325800000000, 0.0050202200000000, -0.0075736700000000 ] - [ 0.0008908800000000, 0.0008206200000000, 0.0002244000000000 ] - [ 0.0000000000000000, -0.0253609800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006642100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0696684800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005310100000000, 0.0000000000000000 ] - [ 0.0002054900000000, -0.0016282100000000, 0.0000360400000000 ] - [ -0.0002054900000000, -0.0016282100000000, 0.0000360400000000 ] - [ 0.0032325800000000, 0.0050202200000000, -0.0075736700000000 ] - [ -0.0008908800000000, 0.0008206200000000, 0.0002244000000000 ] - [ 0.0000541900000000, 0.0007773400000000, 0.0000000000000000 ] - [ -0.0000541900000000, 0.0007773400000000, 0.0000000000000000 ] - [ 0.0002054900000000, -0.0016282100000000, -0.0000360400000000 ] - [ -0.0002054900000000, -0.0016282100000000, -0.0000360400000000 ] - [ 0.0003711700000000, -0.0001213400000000, 0.0000000000000000 ] - [ -0.0003711700000000, -0.0001213400000000, 0.0000000000000000 ] - [ 0.0020012400000000, -0.0019470300000000, -0.0006592100000000 ] - [ -0.0003420400000000, -0.0000210300000000, 0.0006613100000000 ] - [ 0.0000000000000000, -0.0018976500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013829700000000, 0.0000000000000000 ] - [ -0.0002341400000000, -0.0005798900000000, 0.0000613500000000 ] - [ -0.0003212100000000, -0.0004523800000000, 0.0000096400000000 ] - [ -0.0017204500000000, -0.0005744300000000, 0.0000000000000000 ] - [ 0.0017204500000000, -0.0005744300000000, 0.0000000000000000 ] - [ -0.0020012400000000, -0.0019470300000000, 0.0006592100000000 ] - [ 0.0003420400000000, -0.0000210300000000, -0.0006613100000000 ] - [ 0.0020012400000000, -0.0019470300000000, 0.0006592100000000 ] - [ -0.0003420400000000, -0.0000210300000000, -0.0006613100000000 ] - [ 0.0002341400000000, -0.0005798900000000, 0.0000613500000000 ] - [ 0.0003212100000000, -0.0004523800000000, 0.0000096400000000 ] - [ -0.0020012400000000, -0.0019470300000000, -0.0006592100000000 ] - [ 0.0003420400000000, -0.0000210300000000, 0.0006613100000000 ] - [ 0.0002341400000000, -0.0005798900000000, -0.0000613500000000 ] - [ 0.0003212100000000, -0.0004523800000000, -0.0000096400000000 ] - [ -0.0002650600000000, -0.0018175600000000, 0.0000000000000000 ] - [ 0.0002650600000000, -0.0018175600000000, 0.0000000000000000 ] - [ 0.0000471200000000, -0.0010131100000000, 0.0000000000000000 ] - [ -0.0000471200000000, -0.0010131100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0139952500000000, 0.0200121800000000 ] - [ 0.0000000000000000, 0.0017856700000000, 0.0000140100000000 ] - [ -0.0002341400000000, -0.0005798900000000, -0.0000613500000000 ] - [ -0.0003212100000000, -0.0004523800000000, -0.0000096400000000 ] - [ 0.0000000000000000, -0.0016259300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006143500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0139952500000000, -0.0200121800000000 ] - [ 0.0000000000000000, 0.0017856700000000, -0.0000140100000000 ] - [ 0.0000000000000000, -0.0036695800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006096400000000, 0.0000000000000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000384600000000, -0.0000093400000000, 0.0054018300000000 ] - [ 0.0000384600000000, -0.0000093400000000, 0.0054018300000000 ] - [ 0.0000000000000000, 0.0000086700000000, -0.0039835100000000 ] - [ 0.0000000000000000, 0.0000168100000000, -0.0003031600000000 ] - [ 0.0000000000000000, -0.0000232900000000, 0.0005068300000000 ] - [ 0.0000000000000000, -0.0000237000000000, 0.0000519500000000 ] - [ -0.0000024500000000, 0.0000305300000000, -0.0005703400000000 ] - [ 0.0000024500000000, 0.0000305300000000, -0.0005703400000000 ] - [ 0.0000000000000000, 0.0003755800000000, 0.0007819100000000 ] - [ 0.0000000000000000, 0.0003374500000000, 0.0001355700000000 ] - [ 0.0000316300000000, -0.0003327500000000, -0.0193748400000000 ] - [ -0.0000316300000000, -0.0003327500000000, -0.0193748400000000 ] - [ -0.0000013200000000, 0.0003196500000000, 0.0029224400000000 ] - [ 0.0000013200000000, 0.0003196500000000, 0.0029224400000000 ] - [ 0.0000000000000000, -0.0003360400000000, -0.0001282500000000 ] - [ 0.0000000000000000, -0.0003363200000000, -0.0000368400000000 ] - [ -0.0001989500000000, 0.0001792700000000, -0.0005183500000000 ] - [ 0.0001989500000000, 0.0001792700000000, -0.0005183500000000 ] - [ 0.0000000000000000, 0.0272967900000000, 0.2344008300000000 ] - [ 0.0000000000000000, -0.0008567200000000, 0.0014747800000000 ] - [ 0.0001940100000000, -0.0000715700000000, 0.0002560600000000 ] - [ -0.0001940100000000, -0.0000715700000000, 0.0002560600000000 ] - [ 0.0000000000000000, -0.0295770300000000, 0.2512249800000000 ] - [ 0.0000000000000000, 0.0007593300000000, 0.0007212300000000 ] - [ 0.0000000000000000, -0.0176298800000000, -0.0045744600000000 ] - [ 0.0000000000000000, -0.0001517600000000, -0.0006249700000000 ] - [ -0.0000221000000000, -0.0000243000000000, 0.0004133700000000 ] - [ 0.0000221000000000, -0.0000243000000000, 0.0004133700000000 ] - [ 0.0000000000000000, 0.0177483000000000, -0.0037977000000000 ] - [ 0.0000000000000000, 0.0002781500000000, 0.0001476600000000 ] - [ 0.0000226800000000, -0.0000753400000000, -0.0003470700000000 ] - [ -0.0000226800000000, -0.0000753400000000, -0.0003470700000000 ] - [ 0.0004310500000000, 0.0001610900000000, -0.0000869500000000 ] - [ 0.0004704700000000, -0.0001451600000000, -0.0000335800000000 ] - [ -0.0000023600000000, -0.0003117200000000, 0.0011750600000000 ] - [ 0.0000023600000000, -0.0003117200000000, 0.0011750600000000 ] - [ 0.0228443700000000, -0.0066531700000000, 0.0362170600000000 ] - [ -0.0010631600000000, 0.0000840300000000, -0.0001864800000000 ] - [ 0.0000000000000000, 0.0002711800000000, 0.0000057700000000 ] - [ 0.0000000000000000, 0.0002685800000000, -0.0000074500000000 ] - [ -0.0003829800000000, -0.0004662400000000, -0.0000729800000000 ] - [ -0.0003370100000000, -0.0001598900000000, -0.0000248800000000 ] - [ 0.0003829800000000, -0.0004662400000000, -0.0000729800000000 ] - [ 0.0003370100000000, -0.0001598900000000, -0.0000248800000000 ] - [ -0.0228443700000000, -0.0066531700000000, 0.0362170600000000 ] - [ 0.0010631600000000, 0.0000840300000000, -0.0001864800000000 ] - [ -0.0004310500000000, 0.0001610900000000, -0.0000869500000000 ] - [ -0.0004704700000000, -0.0001451600000000, -0.0000335800000000 ] - [ 0.0239470600000000, 0.0070603500000000, 0.0365601100000000 ] - [ -0.0002720300000000, 0.0002311300000000, -0.0002138500000000 ] - [ 0.0000000000000000, -0.0004816300000000, -0.0043977200000000 ] - [ 0.0000000000000000, -0.0003534900000000, -0.0000943900000000 ] - [ 0.0000000000000000, 0.0020363300000000, -0.6430558600000000 ] - [ 0.0000000000000000, -0.0002516300000000, -0.0010208400000000 ] - [ -0.0000382800000000, 0.0000685600000000, 0.0000068500000000 ] - [ 0.0000382800000000, 0.0000685600000000, 0.0000068500000000 ] - [ -0.0239470600000000, 0.0070603500000000, 0.0365601100000000 ] - [ 0.0002720300000000, 0.0002311300000000, -0.0002138500000000 ] - [ -0.0000027100000000, 0.0003855300000000, 0.0018797100000000 ] - [ 0.0000027100000000, 0.0003855300000000, 0.0018797100000000 ] - [ 0.0000381600000000, -0.0000688900000000, 0.0000086700000000 ] - [ -0.0000381600000000, -0.0000688900000000, 0.0000086700000000 ] - [ 0.0000010300000000, 0.0002543300000000, 0.0001423400000000 ] - [ -0.0000010300000000, 0.0002543300000000, 0.0001423400000000 ] - [ 0.0023945500000000, -0.0029155800000000, -0.0008091300000000 ] - [ 0.0003669500000000, -0.0002395400000000, -0.0000265300000000 ] - [ 0.0000000000000000, -0.0003094500000000, 0.0000186900000000 ] - [ 0.0000000000000000, -0.0003086500000000, 0.0000051600000000 ] - [ -0.0003801100000000, 0.0001900800000000, 0.0000240900000000 ] - [ -0.0003792600000000, 0.0001452700000000, 0.0000140600000000 ] - [ 0.0000102900000000, 0.0003003100000000, -0.0011403100000000 ] - [ -0.0000102900000000, 0.0003003100000000, -0.0011403100000000 ] - [ 0.0015747700000000, 0.0025952500000000, -0.0007999600000000 ] - [ -0.0004459900000000, -0.0000767700000000, -0.0000229700000000 ] - [ -0.0015747700000000, 0.0025952500000000, -0.0007999600000000 ] - [ 0.0004459900000000, -0.0000767700000000, -0.0000229700000000 ] - [ 0.0003801100000000, 0.0001900800000000, 0.0000240900000000 ] - [ 0.0003792600000000, 0.0001452700000000, 0.0000140600000000 ] - [ -0.0023945500000000, -0.0029155800000000, -0.0008091300000000 ] - [ -0.0003669500000000, -0.0002395400000000, -0.0000265300000000 ] - [ 0.0004089700000000, 0.0001204900000000, 0.0000091000000000 ] - [ 0.0004105500000000, 0.0001632700000000, -0.0000004800000000 ] - [ -0.0000008000000000, -0.0003619800000000, -0.0002991900000000 ] - [ 0.0000008000000000, -0.0003619800000000, -0.0002991900000000 ] - [ -0.0000007800000000, -0.0002494800000000, -0.0000367200000000 ] - [ 0.0000007800000000, -0.0002494800000000, -0.0000367200000000 ] - [ 0.0000000000000000, -0.0304102200000000, 0.0212046500000000 ] - [ 0.0000000000000000, -0.0003654200000000, -0.0000510100000000 ] - [ -0.0004089700000000, 0.0001204900000000, 0.0000091000000000 ] - [ -0.0004105500000000, 0.0001632700000000, -0.0000004800000000 ] - [ 0.0000000000000000, 0.0003780900000000, 0.0000928200000000 ] - [ 0.0000000000000000, 0.0003724200000000, 0.0000150100000000 ] - [ 0.0000000000000000, 0.0301633900000000, 0.0210712100000000 ] - [ 0.0000000000000000, 0.0003553600000000, -0.0000490100000000 ] - [ 0.0000000000000000, 0.0002457400000000, 0.0090981600000000 ] - [ 0.0000000000000000, 0.0002482100000000, 0.0002356800000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0019757700000000, -0.0000134300000000, -0.0000002600000000 ] - [ -0.0011762600000000, -0.0000127000000000, 0.0000001500000000 ] - [ -0.0005625700000000, 0.0010402700000000, -0.0009748100000000 ] - [ -0.0005707600000000, -0.0010097900000000, 0.0009754600000000 ] - [ -0.0005625700000000, -0.0010402700000000, 0.0009748100000000 ] - [ -0.0005707600000000, 0.0010097900000000, -0.0009754600000000 ] - [ 0.0019757700000000, 0.0000134300000000, 0.0000002600000000 ] - [ -0.0011762600000000, 0.0000127000000000, -0.0000001500000000 ] - [ -0.0042549300000000, 0.0040106200000000, 0.0045216700000000 ] - [ -0.0042580900000000, -0.0032852100000000, -0.0045225000000000 ] - [ 0.0008814200000000, -0.0003507300000000, 0.0000021700000000 ] - [ -0.0007518200000000, -0.0003444700000000, 0.0000012100000000 ] - [ 0.0008814200000000, 0.0003507300000000, -0.0000021700000000 ] - [ -0.0007518200000000, 0.0003444700000000, -0.0000012100000000 ] - [ -0.0042549300000000, -0.0040106200000000, -0.0045216700000000 ] - [ -0.0042580900000000, 0.0032852100000000, 0.0045225000000000 ] - [ 0.0028213700000000, 0.0000837500000000, -0.0003592000000000 ] - [ -0.0025306400000000, 0.0000779800000000, -0.0003854300000000 ] - [ 0.0000129800000000, 0.0000863500000000, 0.0005923700000000 ] - [ 0.0000191800000000, -0.0002476700000000, 0.0001758800000000 ] - [ 0.0238706100000000, 0.0007499100000000, 0.0002417200000000 ] - [ -0.0031996300000000, 0.0000784500000000, 0.0003853400000000 ] - [ -0.0000944500000000, 0.0001374600000000, -0.0005182900000000 ] - [ -0.0000882700000000, -0.0002988300000000, -0.0002501600000000 ] - [ 0.0000129800000000, -0.0000863500000000, -0.0005923700000000 ] - [ 0.0000191800000000, 0.0002476700000000, -0.0001758800000000 ] - [ 0.0028213700000000, -0.0000837500000000, 0.0003592000000000 ] - [ -0.0025306400000000, -0.0000779800000000, 0.0003854300000000 ] - [ -0.0000944500000000, -0.0001374600000000, 0.0005182900000000 ] - [ -0.0000882700000000, 0.0002988300000000, 0.0002501600000000 ] - [ 0.0238706100000000, -0.0007499100000000, -0.0002417200000000 ] - [ -0.0031996300000000, -0.0000784500000000, -0.0003853400000000 ] - [ 0.0030181000000000, -0.0151341100000000, -0.0028105300000000 ] - [ 0.0026221500000000, -0.0001186800000000, -0.0008995200000000 ] - [ -0.0000790000000000, -0.0002606700000000, -0.0000002500000000 ] - [ 0.0000729700000000, -0.0002541600000000, -0.0000002700000000 ] - [ -0.0006715000000000, 0.0000343800000000, -0.0000983000000000 ] - [ -0.0001450900000000, 0.0003175100000000, 0.0001440900000000 ] - [ 0.0017230100000000, -0.0017049300000000, -0.0014007700000000 ] - [ 0.0016999800000000, 0.0022429700000000, 0.0013818400000000 ] - [ 0.0013109100000000, -0.0001411200000000, -0.0008846000000000 ] - [ -0.0023266000000000, -0.0001256200000000, 0.0014717500000000 ] - [ -0.0015249500000000, -0.0001993200000000, -0.0014990300000000 ] - [ 0.0021195800000000, -0.0001862300000000, 0.0008693100000000 ] - [ 0.0006657000000000, 0.0000070100000000, -0.0001327900000000 ] - [ 0.0001288100000000, 0.0002920000000000, 0.0001142000000000 ] - [ 0.0018133300000000, -0.0002092300000000, 0.0009144400000000 ] - [ 0.0021972600000000, 0.0146871800000000, 0.0028114200000000 ] - [ 0.0007057100000000, 0.0000119600000000, 0.0001474700000000 ] - [ 0.0001029300000000, 0.0004753000000000, -0.0002266900000000 ] - [ 0.0005572900000000, -0.0018706800000000, -0.0006157600000000 ] - [ 0.0005573000000000, 0.0011848700000000, 0.0006169200000000 ] - [ 0.0000118200000000, -0.0004616200000000, -0.0000381300000000 ] - [ 0.0000070800000000, -0.0000460900000000, 0.0000383200000000 ] - [ -0.0413682200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010936200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006972200000000, -0.0001488500000000, 0.0002104000000000 ] - [ -0.0001057100000000, 0.0003129600000000, -0.0001585600000000 ] - [ -0.0004818400000000, 0.0003521800000000, 0.0000003000000000 ] - [ 0.0003812400000000, 0.0003173400000000, 0.0000002900000000 ] - [ -0.0012089100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009156100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0065193500000000, 0.0002808500000000, -0.0000322600000000 ] - [ 0.0010187600000000, 0.0002537900000000, -0.0000000300000000 ] - [ 0.0007057100000000, -0.0000119600000000, -0.0001474700000000 ] - [ 0.0001029300000000, -0.0004753000000000, 0.0002266900000000 ] - [ 0.0017230100000000, 0.0017049300000000, 0.0014007700000000 ] - [ 0.0016999800000000, -0.0022429700000000, -0.0013818400000000 ] - [ 0.0013109100000000, 0.0001411200000000, 0.0008846000000000 ] - [ -0.0023266000000000, 0.0001256200000000, -0.0014717500000000 ] - [ -0.0000790000000000, 0.0002606700000000, 0.0000002500000000 ] - [ 0.0000729700000000, 0.0002541600000000, 0.0000002700000000 ] - [ -0.0006715000000000, -0.0000343800000000, 0.0000983000000000 ] - [ -0.0001450900000000, -0.0003175100000000, -0.0001440900000000 ] - [ 0.0006657000000000, -0.0000070100000000, 0.0001327900000000 ] - [ 0.0001288100000000, -0.0002920000000000, -0.0001142000000000 ] - [ -0.0015249500000000, 0.0001993200000000, 0.0014990300000000 ] - [ 0.0021195800000000, 0.0001862300000000, -0.0008693100000000 ] - [ -0.0006972200000000, 0.0001488500000000, -0.0002104000000000 ] - [ -0.0001057100000000, -0.0003129600000000, 0.0001585600000000 ] - [ 0.0030181000000000, 0.0151341100000000, 0.0028105300000000 ] - [ 0.0026221500000000, 0.0001186800000000, 0.0008995200000000 ] - [ -0.0004818400000000, -0.0003521800000000, -0.0000003000000000 ] - [ 0.0003812400000000, -0.0003173400000000, -0.0000002900000000 ] - [ -0.0065193500000000, -0.0002808500000000, 0.0000322600000000 ] - [ 0.0010187600000000, -0.0002537900000000, 0.0000000300000000 ] - [ 0.0000335500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000294100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018133300000000, 0.0002092300000000, -0.0009144400000000 ] - [ 0.0021972600000000, -0.0146871800000000, -0.0028114200000000 ] - [ 0.0005572900000000, 0.0018706800000000, 0.0006157600000000 ] - [ 0.0005573000000000, -0.0011848700000000, -0.0006169200000000 ] - [ -0.0000020300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000062100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000118200000000, 0.0004616200000000, 0.0000381300000000 ] - [ 0.0000070800000000, 0.0000460900000000, -0.0000383200000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0052930700000000, -0.0021092600000000 ] - [ 0.0000000000000000, -0.0019702300000000, -0.0001113400000000 ] - [ 0.0036290700000000, -0.0018884600000000, 0.0022154700000000 ] - [ -0.0036290700000000, -0.0018884600000000, 0.0022154700000000 ] - [ -0.0036298900000000, -0.0019349300000000, 0.0022215000000000 ] - [ 0.0036298900000000, -0.0019349300000000, 0.0022215000000000 ] - [ 0.0000000000000000, -0.0052502500000000, -0.0021148600000000 ] - [ 0.0000000000000000, -0.0019218500000000, -0.0001117300000000 ] - [ 0.0123971300000000, 0.0087936600000000, -0.0098844100000000 ] - [ -0.0123971300000000, 0.0087936600000000, -0.0098844100000000 ] - [ 0.0000000000000000, -0.0085792600000000, 0.0004673700000000 ] - [ 0.0000000000000000, -0.0051546000000000, 0.0000562400000000 ] - [ 0.0000000000000000, -0.0079122300000000, 0.0004658500000000 ] - [ 0.0000000000000000, -0.0044727700000000, 0.0000560800000000 ] - [ -0.0124093000000000, 0.0082138300000000, -0.0099194100000000 ] - [ 0.0124093000000000, 0.0082138300000000, -0.0099194100000000 ] - [ 0.0000000000000000, 0.0126779700000000, 0.0139796700000000 ] - [ 0.0000000000000000, 0.0061373600000000, -0.0014619400000000 ] - [ 0.0006845800000000, -0.0044565400000000, 0.0004386000000000 ] - [ -0.0006845800000000, -0.0044565400000000, 0.0004386000000000 ] - [ 0.0000000000000000, 0.2465342500000000, -0.0404928700000000 ] - [ 0.0000000000000000, 0.0070143800000000, 0.0022010400000000 ] - [ 0.0009109300000000, -0.0046647300000000, -0.0005636100000000 ] - [ -0.0009109300000000, -0.0046647300000000, -0.0005636100000000 ] - [ -0.0006801500000000, -0.0043429900000000, -0.0003331300000000 ] - [ 0.0006801500000000, -0.0043429900000000, -0.0003331300000000 ] - [ 0.0000000000000000, 0.0126170000000000, 0.0147397200000000 ] - [ 0.0000000000000000, 0.0060309500000000, -0.0006940600000000 ] - [ -0.0009067800000000, -0.0045514700000000, 0.0002078000000000 ] - [ 0.0009067800000000, -0.0045514700000000, 0.0002078000000000 ] - [ 0.0000000000000000, 0.2639372800000000, -0.0452635900000000 ] - [ 0.0000000000000000, 0.0069103000000000, 0.0014355900000000 ] - [ -0.0209044000000000, 0.0249747400000000, 0.0077157900000000 ] - [ 0.0029536800000000, -0.0014557800000000, -0.0016478400000000 ] - [ 0.0000000000000000, 0.0037086300000000, -0.0000133500000000 ] - [ 0.0000000000000000, 0.0025390000000000, -0.0000014100000000 ] - [ -0.0012676700000000, 0.0017769300000000, -0.0001842600000000 ] - [ -0.0002159900000000, 0.0014844700000000, 0.0000379600000000 ] - [ -0.0000774600000000, -0.0080843400000000, 0.0000737100000000 ] - [ 0.0000774600000000, -0.0080843400000000, 0.0000737100000000 ] - [ -0.0023244100000000, -0.0014543800000000, 0.0015428500000000 ] - [ 0.0010562700000000, -0.0013595000000000, -0.0017112800000000 ] - [ -0.0010562700000000, -0.0013595000000000, -0.0017112800000000 ] - [ 0.0023244100000000, -0.0014543800000000, 0.0015428500000000 ] - [ 0.0002159900000000, 0.0014844700000000, 0.0000379600000000 ] - [ 0.0012676700000000, 0.0017769300000000, -0.0001842600000000 ] - [ -0.0029536800000000, -0.0014557800000000, -0.0016478400000000 ] - [ 0.0209044000000000, 0.0249747400000000, 0.0077157900000000 ] - [ 0.0001498200000000, 0.0014972200000000, -0.0000650500000000 ] - [ 0.0012011400000000, 0.0021598900000000, 0.0000558100000000 ] - [ -0.0017491300000000, 0.0016458700000000, 0.0015012500000000 ] - [ 0.0017491300000000, 0.0016458700000000, 0.0015012500000000 ] - [ -0.0002889400000000, 0.0013798400000000, 0.0000687700000000 ] - [ 0.0002889400000000, 0.0013798400000000, 0.0000687700000000 ] - [ 0.0000000000000000, -0.6466709200000000, 0.1263793000000000 ] - [ 0.0000000000000000, -0.0064464000000000, -0.0000343100000000 ] - [ -0.0012011400000000, 0.0021598900000000, 0.0000558100000000 ] - [ -0.0001498200000000, 0.0014972200000000, -0.0000650500000000 ] - [ 0.0000000000000000, 0.0057345100000000, -0.0004134000000000 ] - [ 0.0000000000000000, 0.0022259000000000, -0.0000280600000000 ] - [ 0.0000000000000000, -0.0133890900000000, -0.0036015700000000 ] - [ 0.0000000000000000, -0.0057960100000000, -0.0000470400000000 ] - [ 0.0000000000000000, 0.0141437500000000, -0.0301799100000000 ] - [ 0.0000000000000000, -0.0015318400000000, -0.0003598600000000 ] - [ 0.0006499600000000, 0.0011823200000000, -0.0000532200000000 ] - [ -0.0003880800000000, 0.0018452900000000, 0.0000524800000000 ] - [ 0.0000480000000000, -0.0087482400000000, 0.0000563800000000 ] - [ -0.0000480000000000, -0.0087482400000000, 0.0000563800000000 ] - [ 0.0015253000000000, -0.0011431700000000, 0.0015519900000000 ] - [ -0.0018531800000000, -0.0010540500000000, -0.0017058700000000 ] - [ 0.0000000000000000, 0.0042722900000000, -0.0000130400000000 ] - [ 0.0000000000000000, 0.0031668600000000, -0.0000009400000000 ] - [ 0.0004548900000000, 0.0014617500000000, -0.0001812100000000 ] - [ -0.0005836700000000, 0.0011697100000000, 0.0000261500000000 ] - [ 0.0005836700000000, 0.0011697100000000, 0.0000261500000000 ] - [ -0.0004548900000000, 0.0014617500000000, -0.0001812100000000 ] - [ 0.0018531800000000, -0.0010540500000000, -0.0017058700000000 ] - [ -0.0015253000000000, -0.0011431700000000, 0.0015519900000000 ] - [ 0.0003880800000000, 0.0018452900000000, 0.0000524800000000 ] - [ -0.0006499600000000, 0.0011823200000000, -0.0000532200000000 ] - [ 0.0219828800000000, 0.0256018200000000, 0.0077728300000000 ] - [ -0.0021566200000000, -0.0011451000000000, -0.0016592900000000 ] - [ 0.0000000000000000, 0.0050223500000000, -0.0004121200000000 ] - [ 0.0000000000000000, 0.0014648100000000, -0.0000283000000000 ] - [ 0.0000000000000000, 0.0137147000000000, -0.0303924500000000 ] - [ 0.0000000000000000, -0.0020314600000000, -0.0003609300000000 ] - [ 0.0000005900000000, 0.0041436400000000, -0.0002314900000000 ] - [ -0.0000005900000000, 0.0041436400000000, -0.0002314900000000 ] - [ 0.0021566200000000, -0.0011451000000000, -0.0016592900000000 ] - [ -0.0219828800000000, 0.0256018200000000, 0.0077728300000000 ] - [ 0.0017547900000000, 0.0023835100000000, 0.0015097500000000 ] - [ -0.0017547900000000, 0.0023835100000000, 0.0015097500000000 ] - [ 0.0000005100000000, 0.0039734400000000, 0.0002551300000000 ] - [ -0.0000005100000000, 0.0039734400000000, 0.0002551300000000 ] - [ 0.0002902400000000, 0.0018796200000000, 0.0000686000000000 ] - [ -0.0002902400000000, 0.0018796200000000, 0.0000686000000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000546700000000, -0.0001964600000000 ] - [ 0.0000000000000000, -0.0000849600000000, -0.0000167900000000 ] - [ -0.0011679400000000, 0.0007369300000000, 0.0003084500000000 ] - [ 0.0011679400000000, 0.0007369300000000, 0.0003084500000000 ] - [ 0.0011671700000000, 0.0006871700000000, 0.0002995800000000 ] - [ -0.0011671700000000, 0.0006871700000000, 0.0002995800000000 ] - [ 0.0000000000000000, 0.0001070400000000, -0.0001875400000000 ] - [ 0.0000000000000000, -0.0000369200000000, -0.0000163700000000 ] - [ 0.0007520400000000, -0.0033593500000000, -0.0011830600000000 ] - [ -0.0007520400000000, -0.0033593500000000, -0.0011830600000000 ] - [ 0.0000000000000000, 0.0010470300000000, 0.0000638200000000 ] - [ 0.0000000000000000, -0.0001049100000000, 0.0000056300000000 ] - [ 0.0000000000000000, 0.0017045800000000, 0.0000608100000000 ] - [ 0.0000000000000000, 0.0005589600000000, 0.0000052800000000 ] - [ -0.0007505200000000, -0.0040617700000000, -0.0011481500000000 ] - [ 0.0007505200000000, -0.0040617700000000, -0.0011481500000000 ] - [ 0.0000000000000000, -0.0033181000000000, -0.0150927200000000 ] - [ 0.0000000000000000, 0.0000331500000000, -0.0005622400000000 ] - [ -0.0001749400000000, 0.0001987000000000, 0.0002698800000000 ] - [ 0.0001749400000000, 0.0001987000000000, 0.0002698800000000 ] - [ 0.0000000000000000, -0.0450291300000000, 0.0319241900000000 ] - [ 0.0000000000000000, 0.0001543500000000, 0.0006589400000000 ] - [ -0.0001405900000000, 0.0001723200000000, -0.0002887400000000 ] - [ 0.0001405900000000, 0.0001723200000000, -0.0002887400000000 ] - [ 0.0001780200000000, 0.0003194500000000, -0.0005025600000000 ] - [ -0.0001780200000000, 0.0003194500000000, -0.0005025600000000 ] - [ 0.0000000000000000, -0.0034626800000000, -0.0142965000000000 ] - [ 0.0000000000000000, -0.0000837800000000, 0.0002046500000000 ] - [ 0.0001446300000000, 0.0002935100000000, 0.0004843500000000 ] - [ -0.0001446300000000, 0.0002935100000000, 0.0004843500000000 ] - [ 0.0000000000000000, -0.0456528000000000, 0.0318379300000000 ] - [ 0.0000000000000000, 0.0000359400000000, -0.0001113500000000 ] - [ -0.0010732200000000, 0.0024253800000000, -0.0061495000000000 ] - [ 0.0005391200000000, -0.0001338000000000, -0.0002571100000000 ] - [ 0.0000000000000000, -0.0007514500000000, 0.0000004100000000 ] - [ 0.0000000000000000, -0.0004094900000000, -0.0000004800000000 ] - [ -0.0001863400000000, 0.0000373300000000, 0.0002027200000000 ] - [ -0.0004665000000000, 0.0001085500000000, 0.0000355500000000 ] - [ -0.0017207900000000, 0.0026415000000000, 0.0005275400000000 ] - [ 0.0017207900000000, 0.0026415000000000, 0.0005275400000000 ] - [ -0.0004273900000000, -0.0001012600000000, 0.0001962300000000 ] - [ -0.0021673700000000, -0.0000381600000000, 0.0034690500000000 ] - [ 0.0021673700000000, -0.0000381600000000, 0.0034690500000000 ] - [ 0.0004273900000000, -0.0001012600000000, 0.0001962300000000 ] - [ 0.0004665000000000, 0.0001085500000000, 0.0000355500000000 ] - [ 0.0001863400000000, 0.0000373300000000, 0.0002027200000000 ] - [ -0.0005391200000000, -0.0001338000000000, -0.0002571100000000 ] - [ 0.0010732200000000, 0.0024253800000000, -0.0061495000000000 ] - [ 0.0004573000000000, 0.0001080300000000, -0.0000404200000000 ] - [ 0.0001807300000000, 0.0000897100000000, -0.0002224300000000 ] - [ 0.0002130500000000, -0.0000730500000000, 0.0001131500000000 ] - [ -0.0002130500000000, -0.0000730500000000, 0.0001131500000000 ] - [ 0.0000453800000000, -0.0002864900000000, 0.0000081000000000 ] - [ -0.0000453800000000, -0.0002864900000000, 0.0000081000000000 ] - [ 0.0000000000000000, 0.1262800500000000, -0.0687507300000000 ] - [ 0.0000000000000000, -0.0000358300000000, -0.0001327900000000 ] - [ -0.0001807300000000, 0.0000897100000000, -0.0002224300000000 ] - [ -0.0004573000000000, 0.0001080300000000, -0.0000404200000000 ] - [ 0.0000000000000000, -0.0016108000000000, -0.0002348500000000 ] - [ 0.0000000000000000, 0.0002438500000000, -0.0000015300000000 ] - [ 0.0000000000000000, 0.0036001200000000, 0.0048118900000000 ] - [ 0.0000000000000000, 0.0000454700000000, 0.0001312400000000 ] - [ 0.0000000000000000, -0.0197864000000000, 0.0212618900000000 ] - [ 0.0000000000000000, 0.0002365300000000, -0.0000509900000000 ] - [ 0.0003530200000000, -0.0002064400000000, -0.0000375500000000 ] - [ 0.0006362600000000, -0.0002270500000000, -0.0002229400000000 ] - [ 0.0017382500000000, 0.0020540700000000, 0.0005290200000000 ] - [ -0.0017382500000000, 0.0020540700000000, 0.0005290200000000 ] - [ -0.0003854700000000, 0.0002091200000000, 0.0001965300000000 ] - [ 0.0013357300000000, 0.0002815400000000, 0.0034533000000000 ] - [ 0.0000000000000000, -0.0001795600000000, 0.0000009700000000 ] - [ 0.0000000000000000, 0.0001769200000000, 0.0000000000000000 ] - [ -0.0006308400000000, -0.0002777900000000, 0.0002037900000000 ] - [ -0.0003442800000000, -0.0002059200000000, 0.0000329200000000 ] - [ 0.0003442800000000, -0.0002059200000000, 0.0000329200000000 ] - [ 0.0006308400000000, -0.0002777900000000, 0.0002037900000000 ] - [ -0.0013357300000000, 0.0002815400000000, 0.0034533000000000 ] - [ 0.0003854700000000, 0.0002091200000000, 0.0001965300000000 ] - [ -0.0006362600000000, -0.0002270500000000, -0.0002229400000000 ] - [ -0.0003530200000000, -0.0002064400000000, -0.0000375500000000 ] - [ 0.0018603900000000, 0.0026862300000000, -0.0061634800000000 ] - [ 0.0002755000000000, 0.0001757800000000, -0.0002571900000000 ] - [ 0.0000000000000000, -0.0023022500000000, -0.0002315900000000 ] - [ 0.0000000000000000, -0.0004688200000000, -0.0000015200000000 ] - [ 0.0000000000000000, -0.0199456100000000, 0.0210156900000000 ] - [ 0.0000000000000000, -0.0002656000000000, -0.0000489500000000 ] - [ -0.0000002600000000, -0.0002294800000000, -0.0000107000000000 ] - [ 0.0000002600000000, -0.0002294800000000, -0.0000107000000000 ] - [ -0.0002755000000000, 0.0001757800000000, -0.0002571900000000 ] - [ -0.0018603900000000, 0.0026862300000000, -0.0061634800000000 ] - [ -0.0002171500000000, 0.0006385800000000, 0.0001076400000000 ] - [ 0.0002171500000000, 0.0006385800000000, 0.0001076400000000 ] - [ -0.0000001000000000, -0.0002531400000000, 0.0000135900000000 ] - [ 0.0000001000000000, -0.0002531400000000, 0.0000135900000000 ] - [ -0.0000458900000000, 0.0002150000000000, 0.0000074600000000 ] - [ 0.0000458900000000, 0.0002150000000000, 0.0000074600000000 ]